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 3pvz_1_C DATA FIRST_RESID 3 DATA SEQUENCE SILSLIGRDT ELFHQDINAN EKELQSVVSQ SRFLVLGGAG SIGQAVTKEI DATA SEQUENCE FKRNPQKLHV VDISENNXVE LVRDIRSSFG YINGDFQTFA LDIGSIEYDA DATA SEQUENCE FIKADGQYDY VLNLSALKHV RSEKDPFTLX RXIDVNVFNT DKTIQQSIDA DATA SEQUENCE GAKKYFCVST DKAANPVNXX GASKRIXEXF LXRKSEEIAI STARFANVAF DATA SEQUENCE SDGSLLHGFN QRIQKNQPIV APNDIKRYFV TPQESGELCL XSCIFGENRD DATA SEQUENCE IFFPKLSEAL HLISFADIAV KYLKQLGYEP HLCESEDEAR ELAKTLPAQG DATA SEQUENCE KWPCLFTSSX XXXXXXXXEF FTDKETLDXA RFDNLGIIKN XXLYQQELLE DATA SEQUENCE LFEQKIGQXK TDRQWTKEEI VQLFFIXIPD FG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.610 174.600 0.017 0.000 1.055 3 S CA 0.000 58.203 58.200 0.005 0.000 1.107 3 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 4 I N 3.033 123.609 120.570 0.010 0.000 2.179 4 I HA -0.073 4.097 4.170 0.001 0.000 0.242 4 I C 1.963 178.125 176.117 0.076 0.000 1.088 4 I CA 1.273 62.597 61.300 0.040 0.000 1.357 4 I CB -0.104 37.917 38.000 0.035 0.000 1.051 4 I HN 0.323 nan 8.210 nan 0.000 0.409 5 L N -0.044 121.212 121.223 0.054 0.000 2.013 5 L HA -0.312 4.028 4.340 0.001 0.000 0.212 5 L C 2.770 179.679 176.870 0.065 0.000 1.073 5 L CA 2.013 56.887 54.840 0.056 0.000 0.753 5 L CB -0.762 41.318 42.059 0.035 0.000 0.890 5 L HN 0.380 nan 8.230 nan 0.000 0.432 6 S N -0.070 115.663 115.700 0.055 0.000 2.368 6 S HA -0.162 4.308 4.470 0.001 0.000 0.225 6 S C 1.989 176.631 174.600 0.069 0.000 1.030 6 S CA 1.118 59.351 58.200 0.055 0.000 0.999 6 S CB -0.264 62.959 63.200 0.039 0.000 0.844 6 S HN 0.336 nan 8.310 nan 0.000 0.459 7 L N 1.403 122.681 121.223 0.091 0.000 2.187 7 L HA -0.002 4.338 4.340 0.001 0.000 0.213 7 L C 1.977 178.895 176.870 0.079 0.000 1.100 7 L CA 1.296 56.215 54.840 0.132 0.000 0.765 7 L CB -0.566 41.635 42.059 0.235 0.000 0.904 7 L HN 0.562 nan 8.230 nan 0.000 0.437 8 I N -3.162 117.442 120.570 0.057 0.000 3.884 8 I HA 0.398 4.569 4.170 0.001 0.000 0.330 8 I C 0.898 177.064 176.117 0.081 0.000 1.451 8 I CA 0.133 61.436 61.300 0.005 0.000 1.165 8 I CB -0.344 37.650 38.000 -0.010 0.000 1.097 8 I HN 0.157 nan 8.210 nan 0.000 0.404 9 G N 2.223 111.071 108.800 0.080 0.000 2.256 9 G HA2 -0.249 3.711 3.960 0.001 0.000 0.272 9 G HA3 -0.249 3.711 3.960 0.001 0.000 0.272 9 G C -0.154 174.859 174.900 0.187 0.000 1.076 9 G CA -0.148 45.011 45.100 0.100 0.000 0.882 9 G HN 0.645 nan 8.290 nan 0.000 0.497 10 R N -0.965 119.628 120.500 0.155 0.000 2.668 10 R HA 0.513 4.853 4.340 0.001 0.000 0.272 10 R C 0.077 176.436 176.300 0.098 0.000 1.019 10 R CA -0.369 55.835 56.100 0.174 0.000 0.894 10 R CB 1.198 31.558 30.300 0.100 0.000 1.228 10 R HN 0.184 nan 8.270 nan 0.000 0.460 11 D N -1.299 119.153 120.400 0.088 0.000 2.454 11 D HA -0.027 4.614 4.640 0.001 0.000 0.214 11 D C 0.191 176.495 176.300 0.007 0.000 1.088 11 D CA 0.228 54.253 54.000 0.042 0.000 0.855 11 D CB 0.581 41.406 40.800 0.041 0.000 1.025 11 D HN 0.460 nan 8.370 nan 0.000 0.502 12 T N -1.585 112.965 114.554 -0.007 0.000 2.841 12 T HA 0.498 4.848 4.350 0.001 0.000 0.283 12 T C -0.141 174.521 174.700 -0.063 0.000 1.000 12 T CA -0.913 61.158 62.100 -0.048 0.000 0.977 12 T CB 2.360 71.191 68.868 -0.062 0.000 0.979 12 T HN -0.031 nan 8.240 nan 0.000 0.446 13 E N 1.423 121.585 120.200 -0.063 0.000 2.392 13 E HA 0.149 4.499 4.350 0.001 0.000 0.259 13 E C 0.506 177.032 176.600 -0.122 0.000 1.108 13 E CA -0.685 55.673 56.400 -0.070 0.000 0.916 13 E CB 0.965 30.660 29.700 -0.008 0.000 0.989 13 E HN 0.415 nan 8.360 nan 0.000 0.432 14 L N 1.081 122.137 121.223 -0.279 0.000 2.095 14 L HA -0.040 4.300 4.340 0.001 0.000 0.204 14 L C 1.008 177.666 176.870 -0.354 0.000 1.080 14 L CA 1.645 56.197 54.840 -0.481 0.000 0.759 14 L CB 0.064 41.545 42.059 -0.962 0.000 0.914 14 L HN 0.490 nan 8.230 nan 0.000 0.439 15 F N -1.614 118.331 119.950 -0.008 0.000 2.772 15 F HA 0.204 4.731 4.527 0.001 0.000 0.302 15 F C 1.978 177.768 175.800 -0.016 0.000 1.136 15 F CA -0.548 57.425 58.000 -0.045 0.000 1.322 15 F CB -1.183 37.756 39.000 -0.101 0.000 0.967 15 F HN 0.201 nan 8.300 nan 0.000 0.513 16 H N 0.609 119.720 119.070 0.068 0.000 2.289 16 H HA -0.213 4.344 4.556 0.001 0.000 0.296 16 H C 1.534 176.880 175.328 0.030 0.000 1.091 16 H CA 2.530 58.599 56.048 0.034 0.000 1.274 16 H CB 0.347 30.114 29.762 0.009 0.000 1.364 16 H HN 0.246 nan 8.280 nan 0.000 0.490 17 Q N 0.355 120.188 119.800 0.055 0.000 2.061 17 Q HA -0.119 4.222 4.340 0.001 0.000 0.204 17 Q C 2.133 178.101 176.000 -0.052 0.000 0.984 17 Q CA 1.900 57.697 55.803 -0.011 0.000 0.846 17 Q CB -0.008 28.767 28.738 0.062 0.000 0.902 17 Q HN 0.529 nan 8.270 nan 0.000 0.421 18 D N -0.689 119.695 120.400 -0.026 0.000 2.194 18 D HA -0.054 4.586 4.640 0.001 0.000 0.204 18 D C 1.647 177.848 176.300 -0.166 0.000 0.964 18 D CA 0.596 54.545 54.000 -0.085 0.000 0.846 18 D CB 0.133 40.821 40.800 -0.187 0.000 0.962 18 D HN 0.173 nan 8.370 nan 0.000 0.490 19 I N 1.219 121.703 120.570 -0.143 0.000 2.233 19 I HA -0.180 3.990 4.170 0.001 0.000 0.243 19 I C 2.159 178.190 176.117 -0.144 0.000 1.093 19 I CA 0.718 61.927 61.300 -0.152 0.000 1.380 19 I CB -0.735 37.214 38.000 -0.086 0.000 1.067 19 I HN -0.015 nan 8.210 nan 0.000 0.413 20 N N 1.987 120.579 118.700 -0.181 0.000 2.061 20 N HA -0.173 4.567 4.740 0.001 0.000 0.193 20 N C 1.758 177.197 175.510 -0.118 0.000 1.030 20 N CA 2.179 55.117 53.050 -0.186 0.000 0.856 20 N CB -0.114 38.174 38.487 -0.331 0.000 1.023 20 N HN 0.307 nan 8.380 nan 0.000 0.424 21 A N -0.332 122.426 122.820 -0.104 0.000 2.067 21 A HA -0.003 4.318 4.320 0.001 0.000 0.219 21 A C 1.540 179.091 177.584 -0.054 0.000 1.158 21 A CA 1.078 53.077 52.037 -0.063 0.000 0.661 21 A CB -0.230 18.745 19.000 -0.041 0.000 0.801 21 A HN 0.481 nan 8.150 nan 0.000 0.452 22 N N -1.125 117.521 118.700 -0.089 0.000 2.200 22 N HA 0.024 4.764 4.740 0.001 0.000 0.224 22 N C 0.968 176.464 175.510 -0.023 0.000 1.179 22 N CA 0.210 53.212 53.050 -0.080 0.000 0.877 22 N CB 0.568 38.883 38.487 -0.288 0.000 1.072 22 N HN 0.451 nan 8.380 nan 0.000 0.519 23 E N 2.292 122.469 120.200 -0.039 0.000 2.085 23 E HA -0.143 4.207 4.350 0.001 0.000 0.194 23 E C 1.829 178.434 176.600 0.008 0.000 0.994 23 E CA 1.525 57.909 56.400 -0.027 0.000 0.801 23 E CB 0.145 29.818 29.700 -0.044 0.000 0.743 23 E HN 0.165 nan 8.360 nan 0.000 0.453 24 K N -0.099 120.312 120.400 0.018 0.000 2.057 24 K HA -0.152 4.168 4.320 0.001 0.000 0.206 24 K C 2.234 178.867 176.600 0.055 0.000 1.050 24 K CA 1.446 57.749 56.287 0.026 0.000 0.935 24 K CB -0.107 32.405 32.500 0.021 0.000 0.715 24 K HN 0.167 nan 8.250 nan 0.000 0.439 25 E N 0.600 120.861 120.200 0.102 0.000 2.106 25 E HA -0.177 4.173 4.350 0.001 0.000 0.192 25 E C 2.022 178.713 176.600 0.151 0.000 0.984 25 E CA 0.710 57.200 56.400 0.150 0.000 0.806 25 E CB 0.052 29.914 29.700 0.270 0.000 0.750 25 E HN 0.245 nan 8.360 nan 0.000 0.458 26 L N 0.775 122.112 121.223 0.191 0.000 1.989 26 L HA -0.280 4.060 4.340 0.001 0.000 0.211 26 L C 2.805 179.693 176.870 0.030 0.000 1.071 26 L CA 1.414 56.330 54.840 0.126 0.000 0.749 26 L CB -0.475 41.634 42.059 0.085 0.000 0.890 26 L HN 0.287 nan 8.230 nan 0.000 0.431 27 Q N -0.897 118.910 119.800 0.011 0.000 2.077 27 Q HA -0.259 4.081 4.340 0.001 0.000 0.206 27 Q C 2.374 178.376 176.000 0.005 0.000 0.989 27 Q CA 2.150 57.945 55.803 -0.014 0.000 0.853 27 Q CB -0.516 28.211 28.738 -0.017 0.000 0.907 27 Q HN 0.494 nan 8.270 nan 0.000 0.418 28 S N 0.133 115.846 115.700 0.021 0.000 2.355 28 S HA -0.103 4.368 4.470 0.001 0.000 0.222 28 S C 2.155 176.775 174.600 0.033 0.000 1.031 28 S CA 1.258 59.472 58.200 0.023 0.000 0.993 28 S CB -0.164 63.051 63.200 0.026 0.000 0.859 28 S HN 0.180 nan 8.310 nan 0.000 0.453 29 V N 1.583 121.517 119.914 0.034 0.000 2.295 29 V HA -0.106 4.014 4.120 0.001 0.000 0.246 29 V C 2.613 178.777 176.094 0.118 0.000 1.049 29 V CA 1.778 64.109 62.300 0.051 0.000 1.024 29 V CB -0.781 31.038 31.823 -0.007 0.000 0.648 29 V HN 0.450 nan 8.190 nan 0.000 0.447 30 V N 1.177 121.160 119.914 0.114 0.000 2.332 30 V HA -0.253 3.868 4.120 0.001 0.000 0.248 30 V C 2.723 178.937 176.094 0.200 0.000 1.055 30 V CA 2.395 64.825 62.300 0.217 0.000 1.038 30 V CB -0.855 30.950 31.823 -0.030 0.000 0.651 30 V HN 0.785 nan 8.190 nan 0.000 0.450 31 S N -0.213 115.535 115.700 0.079 0.000 2.419 31 S HA -0.242 4.228 4.470 0.001 0.000 0.233 31 S C 1.695 176.334 174.600 0.065 0.000 1.016 31 S CA 1.323 59.552 58.200 0.048 0.000 0.974 31 S CB -0.377 62.829 63.200 0.010 0.000 0.786 31 S HN 0.736 nan 8.310 nan 0.000 0.492 32 Q N 0.730 120.574 119.800 0.073 0.000 2.319 32 Q HA 0.351 4.691 4.340 0.001 0.000 0.202 32 Q C -0.223 175.807 176.000 0.050 0.000 0.896 32 Q CA -0.111 55.722 55.803 0.050 0.000 0.942 32 Q CB 0.589 29.347 28.738 0.032 0.000 1.083 32 Q HN 0.467 nan 8.270 nan 0.000 0.510 33 S N -0.060 115.698 115.700 0.096 0.000 2.671 33 S HA 0.588 5.058 4.470 0.001 0.000 0.299 33 S C -0.607 173.968 174.600 -0.042 0.000 1.116 33 S CA -0.887 57.309 58.200 -0.006 0.000 0.912 33 S CB 1.672 64.856 63.200 -0.028 0.000 1.130 33 S HN 0.104 nan 8.310 nan 0.000 0.501 34 R N 0.407 120.788 120.500 -0.199 0.000 2.437 34 R HA 0.588 4.929 4.340 0.001 0.000 0.310 34 R C -1.633 174.594 176.300 -0.122 0.000 0.955 34 R CA -0.268 55.803 56.100 -0.047 0.000 0.851 34 R CB 0.987 31.254 30.300 -0.055 0.000 1.161 34 R HN 0.456 nan 8.270 nan 0.000 0.446 35 F N 2.700 122.802 119.950 0.254 0.000 2.507 35 F HA 0.408 4.935 4.527 0.000 0.000 0.325 35 F C -0.507 175.339 175.800 0.077 0.000 1.116 35 F CA -1.110 57.003 58.000 0.189 0.000 0.930 35 F CB 1.734 40.806 39.000 0.120 0.000 1.146 35 F HN 0.215 nan 8.300 nan 0.000 0.447 36 L N 4.644 125.852 121.223 -0.026 0.000 2.325 36 L HA 0.766 5.107 4.340 0.001 0.000 0.281 36 L C -1.319 175.551 176.870 -0.000 0.000 1.004 36 L CA -0.604 54.075 54.840 -0.268 0.000 0.823 36 L CB 1.537 43.013 42.059 -0.972 0.000 1.236 36 L HN 0.368 nan 8.230 nan 0.000 0.415 37 V N 6.643 126.611 119.914 0.090 0.000 2.326 37 V HA 0.406 4.527 4.120 0.001 0.000 0.281 37 V C 0.076 176.225 176.094 0.091 0.000 1.015 37 V CA -0.570 61.788 62.300 0.097 0.000 0.823 37 V CB 1.156 33.051 31.823 0.120 0.000 1.009 37 V HN 0.614 nan 8.190 nan 0.000 0.436 38 L N 3.834 125.094 121.223 0.061 0.000 2.350 38 L HA 0.637 4.978 4.340 0.001 0.000 0.275 38 L C 1.358 178.251 176.870 0.039 0.000 1.099 38 L CA 0.004 54.871 54.840 0.046 0.000 0.808 38 L CB 0.990 43.061 42.059 0.019 0.000 1.149 38 L HN 0.881 nan 8.230 nan 0.000 0.442 39 G N 2.034 110.850 108.800 0.026 0.000 2.198 39 G HA2 -0.256 3.704 3.960 0.001 0.000 0.260 39 G HA3 -0.256 3.704 3.960 0.001 0.000 0.260 39 G C 0.861 175.793 174.900 0.053 0.000 1.025 39 G CA 0.335 45.455 45.100 0.033 0.000 0.769 39 G HN 1.012 nan 8.290 nan 0.000 0.507 40 G N -0.456 108.381 108.800 0.061 0.000 2.598 40 G HA2 0.312 4.273 3.960 0.001 0.000 0.215 40 G HA3 0.312 4.273 3.960 0.001 0.000 0.215 40 G C 1.560 176.501 174.900 0.068 0.000 1.131 40 G CA 1.581 46.726 45.100 0.076 0.000 0.785 40 G HN 1.530 nan 8.290 nan 0.000 0.539 41 A N 0.147 122.998 122.820 0.051 0.000 2.251 41 A HA 0.557 4.877 4.320 0.001 0.000 0.209 41 A C 1.580 179.186 177.584 0.037 0.000 1.187 41 A CA 0.691 52.753 52.037 0.041 0.000 0.823 41 A CB -0.117 18.900 19.000 0.028 0.000 0.846 41 A HN 0.458 nan 8.150 nan 0.000 0.486 42 G N -1.374 107.452 108.800 0.043 0.000 2.563 42 G HA2 0.357 4.317 3.960 0.001 0.000 0.283 42 G HA3 0.357 4.317 3.960 0.001 0.000 0.283 42 G C 0.948 175.880 174.900 0.054 0.000 1.309 42 G CA 0.416 45.541 45.100 0.042 0.000 1.022 42 G HN 0.201 nan 8.290 nan 0.000 0.501 43 S N -0.531 115.204 115.700 0.059 0.000 2.355 43 S HA -0.101 4.369 4.470 0.001 0.000 0.222 43 S C 2.303 176.958 174.600 0.092 0.000 1.031 43 S CA 0.750 58.995 58.200 0.074 0.000 0.993 43 S CB -0.169 63.079 63.200 0.081 0.000 0.859 43 S HN 0.409 nan 8.310 nan 0.000 0.453 44 I N 1.875 122.516 120.570 0.118 0.000 2.406 44 I HA 0.007 4.178 4.170 0.001 0.000 0.249 44 I C 2.701 178.872 176.117 0.091 0.000 1.122 44 I CA 1.120 62.494 61.300 0.123 0.000 1.431 44 I CB -2.190 35.939 38.000 0.215 0.000 1.087 44 I HN 0.340 nan 8.210 nan 0.000 0.424 45 G N 0.572 109.429 108.800 0.095 0.000 2.446 45 G HA2 -0.264 3.697 3.960 0.001 0.000 0.217 45 G HA3 -0.264 3.697 3.960 0.001 0.000 0.217 45 G C 1.583 176.523 174.900 0.065 0.000 1.168 45 G CA 0.407 45.556 45.100 0.081 0.000 0.771 45 G HN 0.412 nan 8.290 nan 0.000 0.551 46 Q N 0.087 119.923 119.800 0.061 0.000 2.084 46 Q HA -0.072 4.269 4.340 0.001 0.000 0.202 46 Q C 3.068 179.097 176.000 0.048 0.000 0.978 46 Q CA 1.290 57.126 55.803 0.055 0.000 0.844 46 Q CB -0.285 28.480 28.738 0.045 0.000 0.898 46 Q HN 0.492 nan 8.270 nan 0.000 0.426 47 A N 0.705 123.551 122.820 0.043 0.000 1.902 47 A HA -0.155 4.165 4.320 0.001 0.000 0.217 47 A C 2.284 179.867 177.584 -0.002 0.000 1.181 47 A CA 1.769 53.823 52.037 0.029 0.000 0.623 47 A CB -0.902 18.113 19.000 0.025 0.000 0.818 47 A HN 0.359 nan 8.150 nan 0.000 0.443 48 V N -2.635 117.268 119.914 -0.019 0.000 2.548 48 V HA -0.117 4.003 4.120 0.001 0.000 0.249 48 V C 2.083 178.138 176.094 -0.064 0.000 1.055 48 V CA 2.708 64.963 62.300 -0.076 0.000 1.065 48 V CB -1.538 30.220 31.823 -0.108 0.000 0.681 48 V HN 0.417 nan 8.190 nan 0.000 0.462 49 T N 0.499 115.057 114.554 0.006 0.000 2.746 49 T HA -0.159 4.191 4.350 0.001 0.000 0.267 49 T C 1.877 176.608 174.700 0.052 0.000 1.039 49 T CA 2.261 64.393 62.100 0.054 0.000 1.142 49 T CB -0.316 68.628 68.868 0.127 0.000 0.866 49 T HN 0.579 nan 8.240 nan 0.000 0.444 50 K N 0.598 121.027 120.400 0.049 0.000 2.148 50 K HA -0.043 4.277 4.320 0.001 0.000 0.204 50 K C 2.395 178.954 176.600 -0.068 0.000 1.050 50 K CA 0.821 57.154 56.287 0.076 0.000 0.942 50 K CB 0.023 32.640 32.500 0.194 0.000 0.724 50 K HN 0.207 nan 8.250 nan 0.000 0.446 51 E N 0.772 120.918 120.200 -0.090 0.000 2.150 51 E HA -0.113 4.238 4.350 0.001 0.000 0.193 51 E C 1.966 178.426 176.600 -0.234 0.000 0.985 51 E CA 0.907 57.212 56.400 -0.159 0.000 0.814 51 E CB -0.058 29.549 29.700 -0.154 0.000 0.752 51 E HN 0.362 nan 8.360 nan 0.000 0.466 52 I N -0.062 120.353 120.570 -0.258 0.000 2.235 52 I HA -0.200 3.971 4.170 0.001 0.000 0.241 52 I C 2.266 178.219 176.117 -0.273 0.000 1.085 52 I CA 0.612 61.674 61.300 -0.397 0.000 1.378 52 I CB -0.283 37.385 38.000 -0.554 0.000 1.076 52 I HN -0.038 nan 8.210 nan 0.000 0.415 53 F N 2.809 122.582 119.950 -0.295 0.000 2.065 53 F HA -0.317 4.210 4.527 0.001 0.000 0.298 53 F C 2.593 178.147 175.800 -0.411 0.000 1.112 53 F CA 2.047 59.868 58.000 -0.298 0.000 1.212 53 F CB -0.262 38.568 39.000 -0.283 0.000 0.975 53 F HN -0.007 nan 8.300 nan 0.000 0.476 54 K N 0.145 120.292 120.400 -0.421 0.000 2.574 54 K HA -0.091 4.229 4.320 0.001 0.000 0.193 54 K C 1.274 177.665 176.600 -0.349 0.000 1.035 54 K CA 1.049 56.992 56.287 -0.575 0.000 0.982 54 K CB -0.342 31.620 32.500 -0.897 0.000 0.795 54 K HN 0.332 nan 8.250 nan 0.000 0.491 55 R N 0.944 121.263 120.500 -0.302 0.000 2.509 55 R HA 0.048 4.389 4.340 0.001 0.000 0.300 55 R C -0.522 175.661 176.300 -0.196 0.000 0.985 55 R CA -0.144 55.827 56.100 -0.215 0.000 1.092 55 R CB -0.049 30.134 30.300 -0.196 0.000 1.237 55 R HN 0.265 nan 8.270 nan 0.000 0.546 56 N N 1.330 119.868 118.700 -0.271 0.000 2.648 56 N HA -0.092 4.648 4.740 0.001 0.000 0.265 56 N C -2.775 172.654 175.510 -0.135 0.000 1.100 56 N CA 0.059 52.966 53.050 -0.238 0.000 0.715 56 N CB -0.042 38.348 38.487 -0.161 0.000 0.881 56 N HN 0.129 nan 8.380 nan 0.000 0.548 57 P HA 0.058 nan 4.420 nan 0.000 0.277 57 P C 0.444 177.790 177.300 0.077 0.000 1.240 57 P CA -0.232 62.897 63.100 0.047 0.000 0.798 57 P CB 0.989 32.739 31.700 0.082 0.000 0.979 58 Q N 1.555 121.432 119.800 0.128 0.000 2.124 58 Q HA -0.100 4.241 4.340 0.001 0.000 0.202 58 Q C 0.310 176.375 176.000 0.107 0.000 0.977 58 Q CA 1.395 57.251 55.803 0.088 0.000 0.850 58 Q CB 0.174 28.951 28.738 0.063 0.000 0.901 58 Q HN 0.358 nan 8.270 nan 0.000 0.429 59 K N -0.083 120.419 120.400 0.169 0.000 2.550 59 K HA 0.322 4.642 4.320 0.001 0.000 0.252 59 K C -2.313 174.450 176.600 0.272 0.000 0.943 59 K CA -0.660 55.716 56.287 0.149 0.000 0.806 59 K CB 1.506 34.013 32.500 0.012 0.000 1.289 59 K HN 0.100 nan 8.250 nan 0.000 0.435 60 L N 4.522 125.924 121.223 0.299 0.000 2.504 60 L HA 0.437 4.778 4.340 0.001 0.000 0.265 60 L C -1.938 175.207 176.870 0.458 0.000 0.975 60 L CA -0.106 54.982 54.840 0.414 0.000 0.864 60 L CB 1.150 43.508 42.059 0.499 0.000 1.212 60 L HN 0.769 nan 8.230 nan 0.000 0.416 61 H N 3.597 122.881 119.070 0.358 0.000 2.469 61 H HA 0.802 5.358 4.556 0.000 0.000 0.342 61 H C -1.008 174.457 175.328 0.228 0.000 1.115 61 H CA -1.238 55.013 56.048 0.339 0.000 1.204 61 H CB 2.268 32.389 29.762 0.597 0.000 1.492 61 H HN 0.391 nan 8.280 nan 0.000 0.499 62 V N 4.070 124.150 119.914 0.276 0.000 2.487 62 V HA 0.284 4.405 4.120 0.001 0.000 0.298 62 V C -0.455 175.733 176.094 0.158 0.000 1.028 62 V CA -0.774 61.626 62.300 0.166 0.000 0.860 62 V CB 1.674 33.546 31.823 0.082 0.000 0.991 62 V HN 0.434 nan 8.190 nan 0.000 0.427 63 V N 3.657 123.651 119.914 0.133 0.000 2.531 63 V HA 0.688 4.809 4.120 0.001 0.000 0.301 63 V C -0.836 175.284 176.094 0.043 0.000 1.034 63 V CA -0.299 62.056 62.300 0.091 0.000 0.865 63 V CB 1.877 33.769 31.823 0.114 0.000 0.995 63 V HN 0.990 nan 8.190 nan 0.000 0.424 64 D N 2.741 123.154 120.400 0.022 0.000 2.836 64 D HA 0.254 4.895 4.640 0.001 0.000 0.215 64 D C 0.405 176.706 176.300 0.002 0.000 1.255 64 D CA -0.529 53.476 54.000 0.008 0.000 0.822 64 D CB 2.771 43.582 40.800 0.018 0.000 1.656 64 D HN 0.467 nan 8.370 nan 0.000 0.511 65 I N 1.645 122.213 120.570 -0.005 0.000 2.614 65 I HA -0.105 4.065 4.170 0.001 0.000 0.258 65 I C 0.934 177.053 176.117 0.003 0.000 1.189 65 I CA 0.826 62.125 61.300 -0.002 0.000 1.462 65 I CB 0.230 38.227 38.000 -0.006 0.000 1.092 65 I HN 0.161 nan 8.210 nan 0.000 0.442 66 S N 1.259 116.961 115.700 0.004 0.000 2.494 66 S HA -0.007 4.464 4.470 0.001 0.000 0.312 66 S C 1.161 175.763 174.600 0.003 0.000 1.121 66 S CA -0.207 57.996 58.200 0.004 0.000 1.068 66 S CB 0.199 63.403 63.200 0.005 0.000 1.141 66 S HN 0.371 nan 8.310 nan 0.000 0.527 67 E N 4.309 124.510 120.200 0.002 0.000 2.048 67 E HA -0.248 4.103 4.350 0.001 0.000 0.202 67 E C 1.340 177.940 176.600 -0.001 0.000 1.021 67 E CA 1.667 58.066 56.400 -0.002 0.000 0.825 67 E CB -0.077 29.623 29.700 -0.000 0.000 0.756 67 E HN 0.710 nan 8.360 nan 0.000 0.454 68 N N 0.990 119.692 118.700 0.004 0.000 2.069 68 N HA -0.099 4.641 4.740 0.001 0.000 0.191 68 N C 0.741 176.255 175.510 0.008 0.000 1.031 68 N CA 0.680 53.734 53.050 0.007 0.000 0.852 68 N CB -0.577 37.917 38.487 0.011 0.000 1.018 68 N HN 0.138 nan 8.380 nan 0.000 0.423 72 E N 1.321 121.520 120.200 -0.003 0.000 2.110 72 E HA -0.192 4.158 4.350 0.001 0.000 0.193 72 E C 1.911 178.499 176.600 -0.020 0.000 0.988 72 E CA 2.201 58.595 56.400 -0.010 0.000 0.804 72 E CB -0.246 29.455 29.700 0.001 0.000 0.745 72 E HN 0.484 nan 8.360 nan 0.000 0.458 73 L N -0.238 120.983 121.223 -0.004 0.000 2.012 73 L HA -0.137 4.203 4.340 0.001 0.000 0.210 73 L C 2.274 179.127 176.870 -0.028 0.000 1.073 73 L CA 1.670 56.508 54.840 -0.003 0.000 0.748 73 L CB -0.722 41.360 42.059 0.038 0.000 0.891 73 L HN 0.115 nan 8.230 nan 0.000 0.431 74 V N 0.022 119.940 119.914 0.007 0.000 2.295 74 V HA -0.302 3.818 4.120 0.001 0.000 0.246 74 V C 2.734 178.770 176.094 -0.097 0.000 1.049 74 V CA 2.208 64.508 62.300 0.001 0.000 1.024 74 V CB -0.713 31.153 31.823 0.071 0.000 0.648 74 V HN 0.467 nan 8.190 nan 0.000 0.447 75 R N -0.045 120.411 120.500 -0.073 0.000 2.096 75 R HA -0.232 4.108 4.340 0.001 0.000 0.240 75 R C 2.211 178.420 176.300 -0.151 0.000 1.139 75 R CA 2.016 58.058 56.100 -0.096 0.000 0.952 75 R CB -0.564 29.699 30.300 -0.061 0.000 0.854 75 R HN 0.514 nan 8.270 nan 0.000 0.436 76 D N 0.389 120.700 120.400 -0.149 0.000 2.144 76 D HA -0.108 4.532 4.640 0.001 0.000 0.200 76 D C 1.763 177.874 176.300 -0.315 0.000 0.978 76 D CA 0.908 54.791 54.000 -0.196 0.000 0.833 76 D CB 0.101 40.817 40.800 -0.139 0.000 0.961 76 D HN 0.054 nan 8.370 nan 0.000 0.470 77 I N 0.279 120.645 120.570 -0.340 0.000 2.163 77 I HA -0.174 3.996 4.170 0.001 0.000 0.240 77 I C 2.398 178.193 176.117 -0.536 0.000 1.081 77 I CA 0.741 61.728 61.300 -0.520 0.000 1.353 77 I CB -0.842 36.663 38.000 -0.826 0.000 1.054 77 I HN -0.021 nan 8.210 nan 0.000 0.407 78 R N 1.219 121.439 120.500 -0.467 0.000 2.096 78 R HA -0.134 4.206 4.340 0.001 0.000 0.240 78 R C 2.558 178.649 176.300 -0.349 0.000 1.139 78 R CA 1.803 57.623 56.100 -0.468 0.000 0.952 78 R CB -1.090 28.988 30.300 -0.369 0.000 0.854 78 R HN 0.311 nan 8.270 nan 0.000 0.436 79 S N -0.187 115.337 115.700 -0.293 0.000 2.368 79 S HA -0.073 4.397 4.470 0.001 0.000 0.224 79 S C 1.999 176.411 174.600 -0.313 0.000 1.029 79 S CA 1.523 59.578 58.200 -0.241 0.000 0.988 79 S CB -0.161 62.919 63.200 -0.199 0.000 0.838 79 S HN 0.292 nan 8.310 nan 0.000 0.462 80 S N 0.732 116.121 115.700 -0.517 0.000 2.371 80 S HA 0.114 4.584 4.470 0.001 0.000 0.224 80 S C 1.048 175.204 174.600 -0.740 0.000 1.029 80 S CA 1.011 58.721 58.200 -0.816 0.000 0.978 80 S CB -0.180 62.123 63.200 -1.495 0.000 0.833 80 S HN 0.558 nan 8.310 nan 0.000 0.466 81 F N -0.006 119.875 119.950 -0.116 0.000 2.831 81 F HA 0.444 4.971 4.527 0.000 0.000 0.334 81 F C 1.645 177.446 175.800 0.001 0.000 1.071 81 F CA -0.019 57.974 58.000 -0.011 0.000 1.172 81 F CB -0.401 38.674 39.000 0.124 0.000 1.054 81 F HN 0.318 nan 8.300 nan 0.000 0.572 82 G N 0.613 109.388 108.800 -0.042 0.000 2.536 82 G HA2 -0.270 3.690 3.960 0.001 0.000 0.277 82 G HA3 -0.270 3.690 3.960 0.001 0.000 0.277 82 G C -0.698 174.018 174.900 -0.307 0.000 1.155 82 G CA 0.148 45.140 45.100 -0.181 0.000 0.960 82 G HN 0.195 nan 8.290 nan 0.000 0.544 83 Y N 0.385 120.818 120.300 0.221 0.000 2.634 83 Y HA 0.760 5.311 4.550 0.001 0.000 0.340 83 Y C 0.694 176.656 175.900 0.103 0.000 1.058 83 Y CA -0.480 57.758 58.100 0.230 0.000 1.081 83 Y CB 1.571 40.112 38.460 0.134 0.000 1.295 83 Y HN 0.898 nan 8.280 nan 0.000 0.487 84 I N -1.942 118.729 120.570 0.169 0.000 2.934 84 I HA 0.607 4.777 4.170 0.001 0.000 0.306 84 I C -0.318 175.822 176.117 0.038 0.000 1.110 84 I CA -0.983 60.276 61.300 -0.068 0.000 1.019 84 I CB 2.266 39.984 38.000 -0.470 0.000 1.227 84 I HN 0.432 nan 8.210 nan 0.000 0.434 85 N N 2.190 120.893 118.700 0.005 0.000 2.422 85 N HA 0.123 4.863 4.740 0.001 0.000 0.181 85 N C 0.756 176.295 175.510 0.048 0.000 1.080 85 N CA 0.459 53.531 53.050 0.035 0.000 0.893 85 N CB 0.257 38.755 38.487 0.018 0.000 0.973 85 N HN 0.890 nan 8.380 nan 0.000 0.456 86 G N 0.462 109.284 108.800 0.037 0.000 2.525 86 G HA2 0.007 3.967 3.960 0.001 0.000 0.276 86 G HA3 0.007 3.967 3.960 0.001 0.000 0.276 86 G C -0.551 174.444 174.900 0.160 0.000 1.388 86 G CA -0.160 44.988 45.100 0.079 0.000 1.050 86 G HN 0.083 nan 8.290 nan 0.000 0.520 87 D N -1.013 119.504 120.400 0.195 0.000 2.485 87 D HA 0.302 4.943 4.640 0.001 0.000 0.221 87 D C -1.210 175.331 176.300 0.402 0.000 1.112 87 D CA -0.697 53.466 54.000 0.272 0.000 0.911 87 D CB 0.025 40.964 40.800 0.231 0.000 1.019 87 D HN 0.048 nan 8.370 nan 0.000 0.516 88 F N 3.232 123.353 119.950 0.285 0.000 2.385 88 F HA 0.445 4.973 4.527 0.000 0.000 0.360 88 F C -0.684 175.298 175.800 0.303 0.000 1.122 88 F CA -0.279 57.927 58.000 0.343 0.000 1.090 88 F CB 0.820 40.041 39.000 0.370 0.000 1.150 88 F HN 0.260 nan 8.300 nan 0.000 0.472 89 Q N 3.283 122.906 119.800 -0.294 0.000 2.416 89 Q HA 0.482 4.822 4.340 0.001 0.000 0.281 89 Q C -1.059 174.477 176.000 -0.773 0.000 1.067 89 Q CA -1.198 54.277 55.803 -0.547 0.000 0.809 89 Q CB 2.628 31.112 28.738 -0.424 0.000 1.418 89 Q HN 0.702 nan 8.270 nan 0.000 0.411 90 T N -1.553 112.447 114.554 -0.923 0.000 2.863 90 T HA 0.807 5.157 4.350 0.001 0.000 0.285 90 T C -0.945 173.159 174.700 -0.994 0.000 1.009 90 T CA -0.540 61.161 62.100 -0.664 0.000 0.989 90 T CB 0.645 69.285 68.868 -0.379 0.000 1.004 90 T HN 0.346 nan 8.240 nan 0.000 0.455 91 F N 0.867 120.688 119.950 -0.216 0.000 2.562 91 F HA 0.642 5.170 4.527 0.001 0.000 0.319 91 F C 0.303 176.003 175.800 -0.167 0.000 1.154 91 F CA -1.266 56.590 58.000 -0.241 0.000 0.931 91 F CB 1.895 40.609 39.000 -0.476 0.000 1.198 91 F HN 0.887 nan 8.300 nan 0.000 0.444 92 A N 5.732 128.560 122.820 0.013 0.000 3.015 92 A HA 0.681 5.002 4.320 0.001 0.000 0.293 92 A C -0.672 176.924 177.584 0.021 0.000 1.572 92 A CA -0.140 51.900 52.037 0.005 0.000 1.274 92 A CB -0.568 18.426 19.000 -0.010 0.000 1.156 92 A HN 0.746 nan 8.150 nan 0.000 0.562 93 L N 0.624 121.861 121.223 0.024 0.000 2.354 93 L HA 0.380 4.720 4.340 0.001 0.000 0.269 93 L C -0.619 176.256 176.870 0.007 0.000 1.005 93 L CA -1.105 53.756 54.840 0.035 0.000 0.819 93 L CB 2.160 44.255 42.059 0.061 0.000 1.311 93 L HN 0.454 nan 8.230 nan 0.000 0.423 94 D N 2.031 122.438 120.400 0.011 0.000 2.339 94 D HA 0.168 4.808 4.640 0.001 0.000 0.256 94 D C 1.044 177.287 176.300 -0.095 0.000 1.214 94 D CA 0.042 54.026 54.000 -0.028 0.000 0.877 94 D CB 0.997 41.799 40.800 0.004 0.000 1.111 94 D HN 0.389 nan 8.370 nan 0.000 0.478 95 I N 2.895 123.305 120.570 -0.267 0.000 2.399 95 I HA -0.169 4.001 4.170 0.001 0.000 0.254 95 I C 2.134 178.084 176.117 -0.279 0.000 1.146 95 I CA 1.237 62.170 61.300 -0.611 0.000 1.412 95 I CB -0.007 37.693 38.000 -0.501 0.000 1.076 95 I HN 0.554 nan 8.210 nan 0.000 0.432 96 G N -0.466 108.277 108.800 -0.094 0.000 3.026 96 G HA2 -0.003 3.957 3.960 0.001 0.000 0.208 96 G HA3 -0.003 3.957 3.960 0.001 0.000 0.208 96 G C 0.557 175.483 174.900 0.043 0.000 1.169 96 G CA 0.005 45.101 45.100 -0.007 0.000 0.788 96 G HN 0.269 nan 8.290 nan 0.000 0.533 97 S N -0.597 115.149 115.700 0.077 0.000 2.651 97 S HA 0.440 4.911 4.470 0.001 0.000 0.291 97 S C 1.527 176.207 174.600 0.133 0.000 1.141 97 S CA -0.893 57.365 58.200 0.098 0.000 1.027 97 S CB 0.682 63.944 63.200 0.103 0.000 1.043 97 S HN -0.082 nan 8.310 nan 0.000 0.530 98 I N 2.919 123.545 120.570 0.093 0.000 2.315 98 I HA -0.062 4.108 4.170 0.001 0.000 0.248 98 I C 2.178 178.355 176.117 0.099 0.000 1.117 98 I CA 1.366 62.717 61.300 0.084 0.000 1.404 98 I CB -1.742 36.291 38.000 0.055 0.000 1.071 98 I HN 0.685 nan 8.210 nan 0.000 0.419 99 E N 0.108 120.370 120.200 0.103 0.000 2.070 99 E HA -0.284 4.066 4.350 0.001 0.000 0.197 99 E C 2.219 178.903 176.600 0.140 0.000 1.004 99 E CA 1.641 58.103 56.400 0.102 0.000 0.805 99 E CB -0.624 29.130 29.700 0.090 0.000 0.744 99 E HN 0.540 nan 8.360 nan 0.000 0.451 100 Y N 1.571 121.908 120.300 0.062 0.000 2.181 100 Y HA -0.244 4.307 4.550 0.001 0.000 0.288 100 Y C 1.650 177.651 175.900 0.168 0.000 1.146 100 Y CA 1.752 59.919 58.100 0.111 0.000 1.164 100 Y CB 0.007 38.514 38.460 0.077 0.000 0.982 100 Y HN -0.003 nan 8.280 nan 0.000 0.515 101 D N 0.180 120.681 120.400 0.169 0.000 2.123 101 D HA -0.215 4.425 4.640 0.001 0.000 0.196 101 D C 2.228 178.511 176.300 -0.028 0.000 0.992 101 D CA 1.517 55.553 54.000 0.061 0.000 0.833 101 D CB -0.561 40.293 40.800 0.089 0.000 0.954 101 D HN 0.504 nan 8.370 nan 0.000 0.455 102 A N 0.312 123.137 122.820 0.009 0.000 1.969 102 A HA -0.132 4.188 4.320 0.001 0.000 0.218 102 A C 2.025 179.590 177.584 -0.031 0.000 1.169 102 A CA 0.774 52.807 52.037 -0.007 0.000 0.635 102 A CB -0.851 18.164 19.000 0.025 0.000 0.810 102 A HN 0.276 nan 8.150 nan 0.000 0.445 103 F N 0.817 120.635 119.950 -0.219 0.000 2.134 103 F HA -0.150 4.377 4.527 0.000 0.000 0.299 103 F C 1.844 177.459 175.800 -0.309 0.000 1.097 103 F CA 1.478 59.290 58.000 -0.313 0.000 1.264 103 F CB -0.081 38.649 39.000 -0.449 0.000 1.001 103 F HN 0.140 nan 8.300 nan 0.000 0.479 104 I N 0.681 120.936 120.570 -0.526 0.000 2.286 104 I HA -0.205 3.965 4.170 0.001 0.000 0.245 104 I C 2.333 178.273 176.117 -0.294 0.000 1.104 104 I CA 1.329 62.333 61.300 -0.493 0.000 1.397 104 I CB -1.251 36.553 38.000 -0.327 0.000 1.072 104 I HN 0.173 nan 8.210 nan 0.000 0.417 105 K N 1.943 122.230 120.400 -0.189 0.000 2.103 105 K HA -0.135 4.185 4.320 0.001 0.000 0.207 105 K C 2.066 178.584 176.600 -0.138 0.000 1.048 105 K CA 1.851 58.063 56.287 -0.125 0.000 0.930 105 K CB -0.255 32.200 32.500 -0.074 0.000 0.716 105 K HN 0.239 nan 8.250 nan 0.000 0.444 106 A N -0.215 122.508 122.820 -0.162 0.000 1.968 106 A HA -0.092 4.228 4.320 0.001 0.000 0.217 106 A C 1.759 179.237 177.584 -0.177 0.000 1.169 106 A CA 1.871 53.825 52.037 -0.137 0.000 0.638 106 A CB -0.327 18.613 19.000 -0.100 0.000 0.812 106 A HN 0.575 nan 8.150 nan 0.000 0.446 107 D N -4.178 116.054 120.400 -0.281 0.000 2.973 107 D HA 0.293 4.933 4.640 0.001 0.000 0.187 107 D C 1.339 177.445 176.300 -0.324 0.000 1.467 107 D CA 1.665 55.488 54.000 -0.295 0.000 1.515 107 D CB -0.346 40.260 40.800 -0.324 0.000 1.182 107 D HN 0.672 nan 8.370 nan 0.000 0.213 108 G N 0.617 109.176 108.800 -0.403 0.000 2.189 108 G HA2 -0.225 3.735 3.960 0.001 0.000 0.267 108 G HA3 -0.225 3.735 3.960 0.001 0.000 0.267 108 G C -0.149 174.551 174.900 -0.333 0.000 0.975 108 G CA 0.671 45.633 45.100 -0.230 0.000 0.644 108 G HN 0.389 nan 8.290 nan 0.000 0.537 109 Q N 0.075 119.468 119.800 -0.678 0.000 2.406 109 Q HA 0.597 4.937 4.340 0.001 0.000 0.242 109 Q C -0.608 174.854 176.000 -0.897 0.000 1.036 109 Q CA 0.106 55.560 55.803 -0.582 0.000 0.904 109 Q CB 0.280 28.780 28.738 -0.396 0.000 1.244 109 Q HN 0.592 nan 8.270 nan 0.000 0.478 110 Y N -0.391 119.842 120.300 -0.111 0.000 2.581 110 Y HA 0.292 4.842 4.550 0.001 0.000 0.345 110 Y C 0.887 176.680 175.900 -0.178 0.000 1.036 110 Y CA -1.029 56.996 58.100 -0.125 0.000 1.042 110 Y CB 1.545 39.967 38.460 -0.064 0.000 1.289 110 Y HN 0.292 nan 8.280 nan 0.000 0.471 111 D N 0.063 120.396 120.400 -0.111 0.000 2.259 111 D HA -0.008 4.632 4.640 0.001 0.000 0.216 111 D C -0.633 175.350 176.300 -0.528 0.000 0.961 111 D CA 1.380 55.160 54.000 -0.367 0.000 0.878 111 D CB 0.415 40.929 40.800 -0.477 0.000 1.009 111 D HN 0.376 nan 8.370 nan 0.000 0.490 112 Y N 0.503 120.672 120.300 -0.218 0.000 2.350 112 Y HA 0.403 4.953 4.550 0.000 0.000 0.338 112 Y C -0.280 175.597 175.900 -0.038 0.000 0.961 112 Y CA -0.838 57.178 58.100 -0.139 0.000 1.100 112 Y CB 2.263 40.580 38.460 -0.238 0.000 1.179 112 Y HN -0.379 nan 8.280 nan 0.000 0.454 113 V N 5.567 125.552 119.914 0.119 0.000 2.448 113 V HA 0.488 4.609 4.120 0.001 0.000 0.295 113 V C -0.837 175.176 176.094 -0.135 0.000 1.025 113 V CA -0.765 61.533 62.300 -0.003 0.000 0.859 113 V CB 1.452 33.289 31.823 0.024 0.000 0.988 113 V HN 0.468 nan 8.190 nan 0.000 0.431 114 L N 4.371 125.556 121.223 -0.062 0.000 2.356 114 L HA 0.580 4.920 4.340 0.001 0.000 0.277 114 L C -0.190 176.653 176.870 -0.045 0.000 0.996 114 L CA -0.289 54.560 54.840 0.016 0.000 0.822 114 L CB 1.627 43.785 42.059 0.165 0.000 1.256 114 L HN 0.533 nan 8.230 nan 0.000 0.413 115 N N 3.304 121.936 118.700 -0.114 0.000 2.476 115 N HA 0.370 5.110 4.740 0.001 0.000 0.257 115 N C -0.531 174.997 175.510 0.030 0.000 0.970 115 N CA -0.354 52.660 53.050 -0.059 0.000 0.938 115 N CB 1.124 39.566 38.487 -0.074 0.000 1.144 115 N HN 0.455 nan 8.380 nan 0.000 0.500 116 L N 1.744 123.012 121.223 0.075 0.000 2.910 116 L HA 0.234 4.575 4.340 0.001 0.000 0.252 116 L C 0.607 177.518 176.870 0.067 0.000 1.195 116 L CA 0.064 54.968 54.840 0.107 0.000 1.003 116 L CB -1.079 41.069 42.059 0.149 0.000 1.328 116 L HN 0.528 nan 8.230 nan 0.000 0.540 117 S N 0.454 116.176 115.700 0.037 0.000 2.580 117 S HA 0.782 5.253 4.470 0.001 0.000 0.274 117 S C 0.044 174.654 174.600 0.017 0.000 1.329 117 S CA 0.023 58.235 58.200 0.020 0.000 1.036 117 S CB 2.397 65.594 63.200 -0.005 0.000 0.919 117 S HN 0.304 nan 8.310 nan 0.000 0.515 118 A N 2.384 125.215 122.820 0.018 0.000 2.597 118 A HA 0.574 4.894 4.320 0.001 0.000 0.292 118 A C -1.421 176.178 177.584 0.025 0.000 1.057 118 A CA -0.884 51.163 52.037 0.017 0.000 0.674 118 A CB 0.764 19.775 19.000 0.019 0.000 1.278 118 A HN 0.839 nan 8.150 nan 0.000 0.416 119 L N 1.653 122.894 121.223 0.030 0.000 2.276 119 L HA 0.428 4.768 4.340 0.001 0.000 0.286 119 L C 0.877 177.779 176.870 0.053 0.000 1.024 119 L CA -0.302 54.566 54.840 0.047 0.000 0.826 119 L CB 1.599 43.691 42.059 0.054 0.000 1.211 119 L HN 1.042 nan 8.230 nan 0.000 0.422 120 K N 0.451 120.893 120.400 0.070 0.000 2.374 120 K HA 0.150 4.470 4.320 0.001 0.000 0.202 120 K C 0.246 176.894 176.600 0.080 0.000 1.040 120 K CA -0.323 56.000 56.287 0.060 0.000 1.085 120 K CB 0.416 32.945 32.500 0.049 0.000 0.873 120 K HN 0.386 nan 8.250 nan 0.000 0.539 121 H N 1.183 120.260 119.070 0.013 0.000 2.489 121 H HA 0.131 4.688 4.556 0.001 0.000 0.322 121 H C 1.326 176.666 175.328 0.019 0.000 1.091 121 H CA -0.360 55.696 56.048 0.013 0.000 1.291 121 H CB 1.701 31.470 29.762 0.011 0.000 1.436 121 H HN 0.002 nan 8.280 nan 0.000 0.480 122 V N 2.890 122.720 119.914 -0.139 0.000 2.469 122 V HA -0.230 3.891 4.120 0.001 0.000 0.251 122 V C 2.237 178.367 176.094 0.060 0.000 1.064 122 V CA 2.041 64.316 62.300 -0.043 0.000 1.066 122 V CB -0.540 31.222 31.823 -0.101 0.000 0.667 122 V HN 0.773 nan 8.190 nan 0.000 0.461 123 R N 0.262 120.873 120.500 0.184 0.000 2.316 123 R HA -0.110 4.230 4.340 0.001 0.000 0.232 123 R C 2.059 178.442 176.300 0.138 0.000 1.137 123 R CA 1.390 57.610 56.100 0.201 0.000 1.012 123 R CB -0.247 30.229 30.300 0.294 0.000 0.859 123 R HN 0.647 nan 8.270 nan 0.000 0.474 124 S N -0.244 115.537 115.700 0.135 0.000 2.503 124 S HA -0.055 4.415 4.470 0.001 0.000 0.215 124 S C 1.198 175.844 174.600 0.077 0.000 1.003 124 S CA 0.513 58.776 58.200 0.105 0.000 0.910 124 S CB 0.409 63.675 63.200 0.110 0.000 0.790 124 S HN 0.552 nan 8.310 nan 0.000 0.514 125 E N 1.472 121.708 120.200 0.061 0.000 2.481 125 E HA 0.076 4.426 4.350 0.001 0.000 0.195 125 E C 1.632 178.247 176.600 0.024 0.000 1.047 125 E CA 0.635 57.056 56.400 0.034 0.000 0.867 125 E CB -0.005 29.713 29.700 0.030 0.000 0.858 125 E HN 0.225 nan 8.360 nan 0.000 0.513 126 K N 0.604 121.027 120.400 0.039 0.000 2.155 126 K HA -0.079 4.242 4.320 0.001 0.000 0.203 126 K C -0.153 176.457 176.600 0.017 0.000 1.052 126 K CA 1.492 57.799 56.287 0.032 0.000 0.948 126 K CB 0.109 32.639 32.500 0.049 0.000 0.728 126 K HN 0.437 nan 8.250 nan 0.000 0.448 127 D N -2.536 117.876 120.400 0.020 0.000 2.527 127 D HA 0.138 4.778 4.640 0.001 0.000 0.233 127 D C -2.186 174.060 176.300 -0.090 0.000 1.063 127 D CA -1.922 52.064 54.000 -0.022 0.000 0.880 127 D CB 1.960 42.800 40.800 0.065 0.000 1.457 127 D HN -0.273 nan 8.370 nan 0.000 0.475 128 P HA -0.051 nan 4.420 nan 0.000 0.226 128 P C 0.643 177.890 177.300 -0.089 0.000 1.153 128 P CA 0.647 63.604 63.100 -0.237 0.000 0.777 128 P CB -0.012 31.408 31.700 -0.467 0.000 0.794 129 F N 0.578 120.635 119.950 0.178 0.000 2.118 129 F HA -0.022 4.505 4.527 0.001 0.000 0.293 129 F C 2.512 178.436 175.800 0.206 0.000 1.102 129 F CA 1.344 59.475 58.000 0.217 0.000 1.247 129 F CB -2.089 36.941 39.000 0.051 0.000 1.017 129 F HN -0.159 nan 8.300 nan 0.000 0.475 130 T N 1.377 116.103 114.554 0.285 0.000 2.788 130 T HA -0.096 4.254 4.350 0.001 0.000 0.268 130 T C 1.014 175.800 174.700 0.142 0.000 1.044 130 T CA 0.407 62.619 62.100 0.186 0.000 1.139 130 T CB -0.461 68.490 68.868 0.139 0.000 0.867 130 T HN -0.094 nan 8.240 nan 0.000 0.454 136 D N 1.692 122.176 120.400 0.139 0.000 2.133 136 D HA -0.138 4.503 4.640 0.001 0.000 0.195 136 D C 2.055 178.410 176.300 0.092 0.000 0.997 136 D CA 1.638 55.751 54.000 0.189 0.000 0.840 136 D CB 0.111 40.988 40.800 0.130 0.000 0.947 136 D HN 0.197 nan 8.370 nan 0.000 0.452 137 V N 0.668 120.609 119.914 0.044 0.000 2.599 137 V HA -0.057 4.063 4.120 0.001 0.000 0.245 137 V C 1.727 177.813 176.094 -0.013 0.000 1.046 137 V CA 1.037 63.346 62.300 0.016 0.000 1.065 137 V CB -0.183 31.652 31.823 0.020 0.000 0.703 137 V HN 0.116 nan 8.190 nan 0.000 0.464 138 N N -0.149 118.532 118.700 -0.032 0.000 2.368 138 N HA -0.007 4.733 4.740 0.001 0.000 0.176 138 N C 1.511 176.941 175.510 -0.133 0.000 1.021 138 N CA 1.025 54.036 53.050 -0.064 0.000 0.888 138 N CB 0.226 38.680 38.487 -0.055 0.000 0.995 138 N HN 0.342 nan 8.380 nan 0.000 0.437 139 V N -0.237 119.543 119.914 -0.222 0.000 2.602 139 V HA 0.095 4.215 4.120 0.001 0.000 0.235 139 V C 1.551 177.363 176.094 -0.471 0.000 1.087 139 V CA 0.696 62.728 62.300 -0.446 0.000 1.117 139 V CB -0.525 30.878 31.823 -0.698 0.000 0.820 139 V HN -0.043 nan 8.190 nan 0.000 0.490 140 F N 1.323 121.152 119.950 -0.201 0.000 2.259 140 F HA -0.002 4.525 4.527 0.001 0.000 0.298 140 F C 2.292 178.008 175.800 -0.140 0.000 1.088 140 F CA 0.858 58.730 58.000 -0.213 0.000 1.358 140 F CB -0.910 38.000 39.000 -0.150 0.000 1.040 140 F HN 0.162 nan 8.300 nan 0.000 0.505 141 N N -0.242 118.500 118.700 0.069 0.000 2.188 141 N HA -0.123 4.617 4.740 0.001 0.000 0.184 141 N C 1.877 177.393 175.510 0.010 0.000 1.018 141 N CA 1.779 54.844 53.050 0.024 0.000 0.858 141 N CB -0.884 37.598 38.487 -0.008 0.000 0.989 141 N HN 0.166 nan 8.380 nan 0.000 0.426 142 T N 0.538 115.082 114.554 -0.018 0.000 2.674 142 T HA -0.153 4.197 4.350 0.001 0.000 0.265 142 T C 1.472 176.115 174.700 -0.094 0.000 1.039 142 T CA 1.504 63.600 62.100 -0.006 0.000 1.150 142 T CB -0.519 68.328 68.868 -0.034 0.000 0.864 142 T HN 0.276 nan 8.240 nan 0.000 0.427 143 D N 0.836 121.157 120.400 -0.133 0.000 2.106 143 D HA -0.137 4.503 4.640 0.001 0.000 0.191 143 D C 2.156 178.413 176.300 -0.072 0.000 0.997 143 D CA 1.365 55.288 54.000 -0.128 0.000 0.834 143 D CB -0.144 40.556 40.800 -0.167 0.000 0.956 143 D HN 0.340 nan 8.370 nan 0.000 0.448 144 K N -0.751 119.641 120.400 -0.013 0.000 2.032 144 K HA -0.156 4.164 4.320 0.001 0.000 0.209 144 K C 1.989 178.615 176.600 0.045 0.000 1.048 144 K CA 1.994 58.295 56.287 0.023 0.000 0.927 144 K CB -0.370 32.161 32.500 0.052 0.000 0.712 144 K HN 0.341 nan 8.250 nan 0.000 0.441 145 T N -0.802 113.795 114.554 0.071 0.000 2.962 145 T HA -0.050 4.300 4.350 0.001 0.000 0.270 145 T C 1.954 176.710 174.700 0.094 0.000 1.088 145 T CA 1.015 63.221 62.100 0.177 0.000 1.127 145 T CB -0.343 68.693 68.868 0.281 0.000 0.883 145 T HN 0.219 nan 8.240 nan 0.000 0.493 146 I N 0.921 121.359 120.570 -0.219 0.000 2.315 146 I HA -0.111 4.060 4.170 0.001 0.000 0.248 146 I C 2.947 178.981 176.117 -0.138 0.000 1.117 146 I CA 1.153 62.194 61.300 -0.433 0.000 1.404 146 I CB -0.446 37.164 38.000 -0.648 0.000 1.071 146 I HN 0.225 nan 8.210 nan 0.000 0.419 147 Q N 1.219 120.973 119.800 -0.076 0.000 2.084 147 Q HA -0.237 4.103 4.340 0.001 0.000 0.202 147 Q C 2.130 178.136 176.000 0.009 0.000 0.978 147 Q CA 1.814 57.601 55.803 -0.026 0.000 0.844 147 Q CB -0.200 28.532 28.738 -0.009 0.000 0.898 147 Q HN 0.474 nan 8.270 nan 0.000 0.426 148 Q N -0.987 118.841 119.800 0.046 0.000 2.170 148 Q HA -0.084 4.257 4.340 0.001 0.000 0.203 148 Q C 2.146 178.190 176.000 0.073 0.000 0.976 148 Q CA 1.493 57.336 55.803 0.067 0.000 0.858 148 Q CB 0.062 28.869 28.738 0.115 0.000 0.907 148 Q HN 0.301 nan 8.270 nan 0.000 0.433 149 S N 0.583 116.344 115.700 0.102 0.000 2.355 149 S HA -0.099 4.371 4.470 0.001 0.000 0.222 149 S C 1.919 176.550 174.600 0.052 0.000 1.031 149 S CA 0.853 59.123 58.200 0.117 0.000 0.993 149 S CB -0.165 63.158 63.200 0.205 0.000 0.859 149 S HN 0.281 nan 8.310 nan 0.000 0.453 150 I N 2.062 122.644 120.570 0.020 0.000 2.127 150 I HA -0.246 3.924 4.170 0.001 0.000 0.241 150 I C 2.066 178.179 176.117 -0.007 0.000 1.075 150 I CA 1.353 62.650 61.300 -0.004 0.000 1.334 150 I CB -0.555 37.434 38.000 -0.020 0.000 1.040 150 I HN 0.165 nan 8.210 nan 0.000 0.405 151 D N 1.103 121.502 120.400 -0.003 0.000 2.133 151 D HA -0.186 4.455 4.640 0.001 0.000 0.195 151 D C 2.098 178.387 176.300 -0.019 0.000 0.997 151 D CA 1.670 55.664 54.000 -0.011 0.000 0.840 151 D CB -0.241 40.555 40.800 -0.007 0.000 0.947 151 D HN 0.401 nan 8.370 nan 0.000 0.452 152 A N -0.331 122.483 122.820 -0.010 0.000 2.206 152 A HA 0.345 4.666 4.320 0.001 0.000 0.211 152 A C 1.732 179.290 177.584 -0.043 0.000 1.158 152 A CA 1.160 53.179 52.037 -0.030 0.000 0.761 152 A CB -0.338 18.658 19.000 -0.008 0.000 0.801 152 A HN 0.285 nan 8.150 nan 0.000 0.473 153 G N -1.442 107.338 108.800 -0.034 0.000 2.182 153 G HA2 0.105 4.065 3.960 0.001 0.000 0.248 153 G HA3 0.105 4.065 3.960 0.001 0.000 0.248 153 G C 0.382 175.244 174.900 -0.063 0.000 1.042 153 G CA 0.364 45.435 45.100 -0.049 0.000 0.775 153 G HN 1.562 nan 8.290 nan 0.000 0.501 154 A N -0.618 122.179 122.820 -0.038 0.000 2.483 154 A HA 0.593 4.913 4.320 0.001 0.000 0.238 154 A C 1.339 178.857 177.584 -0.109 0.000 1.070 154 A CA 1.137 53.135 52.037 -0.065 0.000 0.770 154 A CB 0.301 19.313 19.000 0.020 0.000 1.008 154 A HN 0.514 nan 8.150 nan 0.000 0.497 155 K N -0.187 120.080 120.400 -0.222 0.000 2.314 155 K HA 0.073 4.393 4.320 0.001 0.000 0.198 155 K C 0.101 176.604 176.600 -0.161 0.000 1.045 155 K CA 1.015 57.164 56.287 -0.230 0.000 0.988 155 K CB 0.103 32.368 32.500 -0.391 0.000 0.783 155 K HN 0.553 nan 8.250 nan 0.000 0.484 156 K N 0.036 120.357 120.400 -0.130 0.000 2.570 156 K HA 0.159 4.479 4.320 0.001 0.000 0.256 156 K C -2.336 174.368 176.600 0.173 0.000 0.939 156 K CA -0.603 55.707 56.287 0.039 0.000 0.833 156 K CB 0.968 33.524 32.500 0.094 0.000 1.318 156 K HN -0.077 nan 8.250 nan 0.000 0.433 157 Y N 4.974 125.325 120.300 0.084 0.000 2.328 157 Y HA 0.552 5.102 4.550 0.001 0.000 0.337 157 Y C -1.598 174.390 175.900 0.146 0.000 0.966 157 Y CA -1.015 57.149 58.100 0.107 0.000 1.136 157 Y CB 0.811 39.300 38.460 0.048 0.000 1.170 157 Y HN 0.594 nan 8.280 nan 0.000 0.470 158 F N 6.938 126.783 119.950 -0.175 0.000 2.443 158 F HA 0.664 5.191 4.527 0.001 0.000 0.335 158 F C -0.538 175.152 175.800 -0.183 0.000 1.104 158 F CA -0.841 57.101 58.000 -0.097 0.000 1.013 158 F CB 0.499 39.451 39.000 -0.080 0.000 1.136 158 F HN 0.733 nan 8.300 nan 0.000 0.470 159 C N 3.626 122.327 119.300 -0.999 0.000 3.335 159 C HA 0.878 5.339 4.460 0.001 0.000 0.356 159 C C -0.873 173.566 174.990 -0.917 0.000 1.570 159 C CA -1.019 57.531 59.018 -0.780 0.000 1.271 159 C CB 0.943 28.579 27.740 -0.173 0.000 1.873 159 C HN 0.713 nan 8.230 nan 0.000 0.439 160 V N 1.597 121.280 119.914 -0.384 0.000 2.617 160 V HA 0.637 4.757 4.120 0.001 0.000 0.298 160 V C 0.535 176.546 176.094 -0.139 0.000 1.048 160 V CA 0.175 62.369 62.300 -0.176 0.000 0.964 160 V CB 1.451 33.272 31.823 -0.004 0.000 1.004 160 V HN 1.057 nan 8.190 nan 0.000 0.466 161 S N 1.390 117.035 115.700 -0.091 0.000 2.713 161 S HA 0.494 4.964 4.470 0.001 0.000 0.283 161 S C 0.335 174.876 174.600 -0.098 0.000 1.161 161 S CA -0.350 57.806 58.200 -0.074 0.000 0.999 161 S CB 1.200 64.391 63.200 -0.014 0.000 1.039 161 S HN 1.054 nan 8.310 nan 0.000 0.548 162 T N 1.566 116.074 114.554 -0.077 0.000 2.934 162 T HA 0.032 4.382 4.350 0.001 0.000 0.321 162 T C 0.208 174.870 174.700 -0.062 0.000 1.080 162 T CA -0.124 61.932 62.100 -0.073 0.000 1.132 162 T CB 0.003 68.837 68.868 -0.056 0.000 1.039 162 T HN 0.557 nan 8.240 nan 0.000 0.543 163 D N 1.076 121.440 120.400 -0.060 0.000 2.347 163 D HA 0.069 4.709 4.640 0.001 0.000 0.215 163 D C 0.853 177.218 176.300 0.108 0.000 0.976 163 D CA 0.953 54.943 54.000 -0.017 0.000 0.884 163 D CB 0.087 40.870 40.800 -0.028 0.000 0.915 163 D HN 0.830 nan 8.370 nan 0.000 0.526 164 K N -1.769 118.663 120.400 0.053 0.000 2.532 164 K HA 0.719 5.040 4.320 0.001 0.000 0.265 164 K C 0.159 176.770 176.600 0.018 0.000 0.948 164 K CA -0.831 55.483 56.287 0.045 0.000 0.842 164 K CB 1.851 34.340 32.500 -0.018 0.000 1.392 164 K HN -0.246 nan 8.250 nan 0.000 0.436 165 A N 1.472 124.295 122.820 0.005 0.000 1.929 165 A HA 0.152 4.472 4.320 0.001 0.000 0.216 165 A C 1.176 178.757 177.584 -0.004 0.000 1.176 165 A CA 1.250 53.291 52.037 0.007 0.000 0.628 165 A CB -0.736 18.272 19.000 0.013 0.000 0.816 165 A HN 0.878 nan 8.150 nan 0.000 0.444 166 A N 0.508 123.316 122.820 -0.020 0.000 2.536 166 A HA 0.229 4.550 4.320 0.001 0.000 0.234 166 A C 0.375 177.961 177.584 0.003 0.000 1.076 166 A CA -0.291 51.737 52.037 -0.013 0.000 0.769 166 A CB -0.155 18.828 19.000 -0.028 0.000 1.020 166 A HN 0.555 nan 8.150 nan 0.000 0.508 167 N N 0.980 119.691 118.700 0.018 0.000 2.441 167 N HA 0.179 4.920 4.740 0.001 0.000 0.251 167 N C -2.434 173.118 175.510 0.071 0.000 1.242 167 N CA -0.413 52.664 53.050 0.045 0.000 0.898 167 N CB 0.203 38.731 38.487 0.068 0.000 1.100 167 N HN 0.378 nan 8.380 nan 0.000 0.443 168 P HA 0.084 nan 4.420 nan 0.000 0.274 168 P C 0.249 177.712 177.300 0.272 0.000 1.231 168 P CA -0.187 62.991 63.100 0.129 0.000 0.790 168 P CB 0.928 32.651 31.700 0.039 0.000 0.951 169 V N 0.726 120.760 119.914 0.200 0.000 3.432 169 V HA 0.124 4.244 4.120 0.001 0.000 0.298 169 V C 0.041 176.232 176.094 0.161 0.000 1.464 169 V CA 0.309 62.690 62.300 0.135 0.000 1.046 169 V CB -0.575 31.269 31.823 0.036 0.000 0.887 169 V HN 0.736 nan 8.190 nan 0.000 0.441 174 A N 1.753 124.457 122.820 -0.194 0.000 1.892 174 A HA -0.035 4.285 4.320 0.001 0.000 0.218 174 A C 2.735 180.035 177.584 -0.474 0.000 1.188 174 A CA 3.536 55.280 52.037 -0.489 0.000 0.631 174 A CB -1.004 17.453 19.000 -0.906 0.000 0.822 174 A HN 1.407 nan 8.150 nan 0.000 0.447 175 S N -0.195 115.378 115.700 -0.212 0.000 2.383 175 S HA -0.199 4.271 4.470 0.001 0.000 0.229 175 S C 1.808 176.268 174.600 -0.233 0.000 1.030 175 S CA 1.541 59.619 58.200 -0.203 0.000 1.002 175 S CB -0.370 62.853 63.200 0.038 0.000 0.829 175 S HN 0.574 nan 8.310 nan 0.000 0.467 176 K N 0.521 120.815 120.400 -0.176 0.000 2.217 176 K HA 0.130 4.451 4.320 0.001 0.000 0.202 176 K C 2.400 178.888 176.600 -0.186 0.000 1.051 176 K CA 0.369 56.562 56.287 -0.157 0.000 0.952 176 K CB -0.193 32.239 32.500 -0.112 0.000 0.736 176 K HN 0.279 nan 8.250 nan 0.000 0.453 177 R N 1.105 121.463 120.500 -0.238 0.000 2.075 177 R HA 0.080 4.421 4.340 0.001 0.000 0.232 177 R C 1.652 177.777 176.300 -0.293 0.000 1.126 177 R CA 0.504 56.458 56.100 -0.243 0.000 0.963 177 R CB -0.554 29.581 30.300 -0.275 0.000 0.858 177 R HN 0.160 nan 8.270 nan 0.000 0.435 186 K N 1.173 121.437 120.400 -0.228 0.000 2.288 186 K HA 0.022 4.343 4.320 0.001 0.000 0.201 186 K C 1.526 178.066 176.600 -0.100 0.000 1.048 186 K CA 1.477 57.679 56.287 -0.141 0.000 0.956 186 K CB 0.227 32.635 32.500 -0.153 0.000 0.746 186 K HN 0.340 nan 8.250 nan 0.000 0.461 187 S N 0.699 116.346 115.700 -0.089 0.000 2.507 187 S HA -0.070 4.401 4.470 0.001 0.000 0.235 187 S C 1.574 176.165 174.600 -0.014 0.000 0.988 187 S CA 0.647 58.825 58.200 -0.036 0.000 0.944 187 S CB -0.070 63.120 63.200 -0.016 0.000 0.762 187 S HN 0.300 nan 8.310 nan 0.000 0.526 188 E N 1.045 121.234 120.200 -0.020 0.000 2.204 188 E HA -0.084 4.267 4.350 0.001 0.000 0.194 188 E C 1.786 178.383 176.600 -0.004 0.000 0.989 188 E CA 1.236 57.639 56.400 0.004 0.000 0.824 188 E CB -0.032 29.681 29.700 0.021 0.000 0.756 188 E HN 0.738 nan 8.360 nan 0.000 0.477 189 E N -0.361 119.827 120.200 -0.020 0.000 2.447 189 E HA 0.259 4.609 4.350 0.001 0.000 0.204 189 E C 0.042 176.631 176.600 -0.019 0.000 0.977 189 E CA -0.062 56.327 56.400 -0.019 0.000 0.950 189 E CB 1.195 30.879 29.700 -0.026 0.000 0.975 189 E HN 0.051 nan 8.360 nan 0.000 0.496 190 I N -0.034 120.525 120.570 -0.018 0.000 2.842 190 I HA 0.353 4.524 4.170 0.001 0.000 0.297 190 I C -1.571 174.552 176.117 0.011 0.000 1.380 190 I CA -0.984 60.312 61.300 -0.006 0.000 1.018 190 I CB 1.631 39.627 38.000 -0.007 0.000 1.311 190 I HN -0.117 nan 8.210 nan 0.000 0.439 191 A N 7.775 130.609 122.820 0.023 0.000 2.488 191 A HA 0.577 4.897 4.320 0.001 0.000 0.249 191 A C -0.630 177.004 177.584 0.083 0.000 1.083 191 A CA 0.220 52.284 52.037 0.045 0.000 0.768 191 A CB -0.093 18.931 19.000 0.040 0.000 1.017 191 A HN 0.508 nan 8.150 nan 0.000 0.496 192 I N 2.547 123.169 120.570 0.086 0.000 2.499 192 I HA 0.423 4.594 4.170 0.001 0.000 0.288 192 I C 0.105 176.284 176.117 0.104 0.000 1.048 192 I CA -0.155 61.215 61.300 0.118 0.000 1.062 192 I CB 2.041 40.084 38.000 0.072 0.000 1.238 192 I HN 0.806 nan 8.210 nan 0.000 0.426 193 S N 3.692 119.464 115.700 0.121 0.000 2.661 193 S HA 0.919 5.389 4.470 0.001 0.000 0.285 193 S C -0.467 174.156 174.600 0.040 0.000 1.138 193 S CA -0.494 57.762 58.200 0.093 0.000 0.855 193 S CB 2.654 65.890 63.200 0.060 0.000 1.136 193 S HN 0.722 nan 8.310 nan 0.000 0.484 194 T N -2.201 112.376 114.554 0.038 0.000 2.812 194 T HA 0.898 5.248 4.350 0.001 0.000 0.294 194 T C -0.636 174.187 174.700 0.204 0.000 1.159 194 T CA -0.631 61.405 62.100 -0.106 0.000 1.008 194 T CB 1.121 69.938 68.868 -0.085 0.000 1.289 194 T HN 1.700 nan 8.240 nan 0.000 0.514 195 A N 0.538 123.506 122.820 0.247 0.000 2.454 195 A HA 0.886 5.206 4.320 0.001 0.000 0.302 195 A C -0.616 177.184 177.584 0.361 0.000 1.079 195 A CA -1.069 51.233 52.037 0.441 0.000 0.731 195 A CB 1.676 21.041 19.000 0.608 0.000 1.299 195 A HN 1.048 nan 8.150 nan 0.000 0.413 196 R N 1.091 121.789 120.500 0.330 0.000 2.513 196 R HA 0.751 5.091 4.340 0.001 0.000 0.301 196 R C -1.418 174.882 176.300 0.001 0.000 0.968 196 R CA -0.400 55.737 56.100 0.062 0.000 0.872 196 R CB 0.817 31.113 30.300 -0.006 0.000 1.177 196 R HN 0.936 nan 8.270 nan 0.000 0.444 197 F N 0.996 120.865 119.950 -0.134 0.000 2.831 197 F HA 0.894 5.421 4.527 0.001 0.000 0.318 197 F C -1.706 174.230 175.800 0.226 0.000 1.174 197 F CA -1.116 56.833 58.000 -0.085 0.000 0.918 197 F CB 1.115 40.136 39.000 0.035 0.000 1.364 197 F HN 0.564 nan 8.300 nan 0.000 0.475 198 A N 0.548 123.644 122.820 0.459 0.000 2.606 198 A HA 0.700 5.020 4.320 0.001 0.000 0.293 198 A C -1.144 176.597 177.584 0.262 0.000 1.082 198 A CA -0.917 51.282 52.037 0.271 0.000 0.685 198 A CB 0.855 19.997 19.000 0.236 0.000 1.284 198 A HN 1.196 nan 8.150 nan 0.000 0.408 199 N N -0.603 118.196 118.700 0.164 0.000 2.746 199 N HA -0.124 4.616 4.740 0.001 0.000 0.250 199 N C -0.388 175.290 175.510 0.280 0.000 1.055 199 N CA 0.998 54.123 53.050 0.126 0.000 0.699 199 N CB -1.523 36.837 38.487 -0.213 0.000 0.919 199 N HN 0.730 nan 8.380 nan 0.000 0.548 200 V N 0.421 120.515 119.914 0.300 0.000 2.397 200 V HA 0.351 4.472 4.120 0.001 0.000 0.262 200 V C 1.382 177.624 176.094 0.247 0.000 1.047 200 V CA -0.491 61.977 62.300 0.281 0.000 1.003 200 V CB 0.645 32.635 31.823 0.278 0.000 1.037 200 V HN 0.488 nan 8.190 nan 0.000 0.480 201 A N 4.724 127.692 122.820 0.246 0.000 2.540 201 A HA 0.471 4.792 4.320 0.001 0.000 0.239 201 A C 0.486 178.155 177.584 0.142 0.000 1.061 201 A CA -0.012 52.074 52.037 0.081 0.000 0.758 201 A CB -0.765 18.250 19.000 0.025 0.000 0.991 201 A HN 1.033 nan 8.150 nan 0.000 0.502 202 F N 0.554 120.490 119.950 -0.023 0.000 3.034 202 F HA -0.222 4.306 4.527 0.001 0.000 0.286 202 F C 1.098 176.932 175.800 0.058 0.000 0.804 202 F CA 0.889 58.876 58.000 -0.022 0.000 1.161 202 F CB -2.343 36.621 39.000 -0.060 0.000 1.317 202 F HN 0.466 nan 8.300 nan 0.000 0.453 203 S N -0.026 115.760 115.700 0.144 0.000 2.573 203 S HA 0.132 4.602 4.470 0.001 0.000 0.277 203 S C 0.396 174.994 174.600 -0.004 0.000 1.346 203 S CA -0.523 57.738 58.200 0.101 0.000 1.034 203 S CB 0.654 63.918 63.200 0.106 0.000 0.879 203 S HN 0.293 nan 8.310 nan 0.000 0.528 204 D N 0.295 120.623 120.400 -0.120 0.000 2.455 204 D HA 0.331 4.971 4.640 0.001 0.000 0.241 204 D C 1.298 177.419 176.300 -0.298 0.000 1.138 204 D CA 1.583 55.316 54.000 -0.445 0.000 0.877 204 D CB 0.216 40.847 40.800 -0.283 0.000 1.187 204 D HN 0.700 nan 8.370 nan 0.000 0.451 205 G N 2.406 110.967 108.800 -0.398 0.000 2.253 205 G HA2 -0.277 3.683 3.960 0.001 0.000 0.251 205 G HA3 -0.277 3.683 3.960 0.001 0.000 0.251 205 G C 0.521 175.439 174.900 0.030 0.000 0.998 205 G CA 0.761 45.792 45.100 -0.115 0.000 0.621 205 G HN 1.007 nan 8.290 nan 0.000 0.524 206 S N -0.097 115.615 115.700 0.021 0.000 2.624 206 S HA 0.611 5.081 4.470 0.001 0.000 0.263 206 S C 1.500 176.075 174.600 -0.042 0.000 1.287 206 S CA 0.167 58.382 58.200 0.025 0.000 0.990 206 S CB 1.544 64.754 63.200 0.016 0.000 0.950 206 S HN 1.066 nan 8.310 nan 0.000 0.561 207 L N 0.853 121.999 121.223 -0.128 0.000 2.042 207 L HA 0.018 4.358 4.340 0.001 0.000 0.210 207 L C 2.194 178.659 176.870 -0.676 0.000 1.076 207 L CA 1.607 56.283 54.840 -0.274 0.000 0.749 207 L CB -0.962 40.900 42.059 -0.328 0.000 0.893 207 L HN 0.849 nan 8.230 nan 0.000 0.432 208 L N -1.353 119.421 121.223 -0.749 0.000 2.093 208 L HA -0.238 4.103 4.340 0.001 0.000 0.208 208 L C 2.566 178.976 176.870 -0.767 0.000 1.085 208 L CA 1.491 55.531 54.840 -1.334 0.000 0.755 208 L CB -0.761 40.441 42.059 -1.427 0.000 0.904 208 L HN 0.468 nan 8.230 nan 0.000 0.435 209 H N -0.020 118.828 119.070 -0.369 0.000 2.423 209 H HA -0.086 4.470 4.556 0.001 0.000 0.297 209 H C 2.094 177.387 175.328 -0.058 0.000 1.075 209 H CA 1.384 57.392 56.048 -0.066 0.000 1.342 209 H CB -0.047 29.706 29.762 -0.015 0.000 1.395 209 H HN 0.207 nan 8.280 nan 0.000 0.530 210 G N -0.426 108.332 108.800 -0.070 0.000 2.448 210 G HA2 -0.235 3.726 3.960 0.001 0.000 0.219 210 G HA3 -0.235 3.726 3.960 0.001 0.000 0.219 210 G C 1.072 176.038 174.900 0.110 0.000 1.127 210 G CA 0.665 45.770 45.100 0.009 0.000 0.766 210 G HN 0.331 nan 8.290 nan 0.000 0.552 211 F N 1.473 121.418 119.950 -0.008 0.000 2.095 211 F HA -0.098 4.429 4.527 0.001 0.000 0.298 211 F C 2.482 178.312 175.800 0.050 0.000 1.104 211 F CA 0.681 58.696 58.000 0.025 0.000 1.232 211 F CB -1.060 37.941 39.000 0.001 0.000 0.987 211 F HN 0.162 nan 8.300 nan 0.000 0.475 212 N N 0.334 119.159 118.700 0.209 0.000 2.104 212 N HA -0.173 4.568 4.740 0.001 0.000 0.190 212 N C 1.787 177.324 175.510 0.044 0.000 1.024 212 N CA 1.116 54.252 53.050 0.144 0.000 0.853 212 N CB -0.092 38.397 38.487 0.002 0.000 1.008 212 N HN 0.296 nan 8.380 nan 0.000 0.424 213 Q N 0.590 120.388 119.800 -0.002 0.000 2.079 213 Q HA -0.037 4.304 4.340 0.001 0.000 0.200 213 Q C 2.048 178.099 176.000 0.085 0.000 0.974 213 Q CA 0.901 56.720 55.803 0.027 0.000 0.840 213 Q CB -0.291 28.463 28.738 0.028 0.000 0.898 213 Q HN 0.386 nan 8.270 nan 0.000 0.430 214 R N 0.381 120.955 120.500 0.124 0.000 2.081 214 R HA -0.039 4.301 4.340 0.001 0.000 0.235 214 R C 2.301 178.716 176.300 0.192 0.000 1.131 214 R CA 0.750 56.956 56.100 0.177 0.000 0.960 214 R CB -0.592 29.840 30.300 0.221 0.000 0.856 214 R HN 0.274 nan 8.270 nan 0.000 0.436 215 I N 1.425 121.999 120.570 0.006 0.000 2.179 215 I HA -0.249 3.922 4.170 0.001 0.000 0.242 215 I C 2.404 178.555 176.117 0.058 0.000 1.088 215 I CA 1.342 62.490 61.300 -0.253 0.000 1.357 215 I CB -1.022 36.696 38.000 -0.471 0.000 1.051 215 I HN 0.237 nan 8.210 nan 0.000 0.409 216 Q N 0.577 120.414 119.800 0.063 0.000 2.181 216 Q HA -0.192 4.149 4.340 0.001 0.000 0.205 216 Q C 1.563 177.640 176.000 0.128 0.000 0.980 216 Q CA 1.455 57.311 55.803 0.089 0.000 0.862 216 Q CB 0.093 28.866 28.738 0.058 0.000 0.905 216 Q HN 0.475 nan 8.270 nan 0.000 0.429 217 K N -0.232 120.258 120.400 0.150 0.000 2.372 217 K HA 0.118 4.438 4.320 0.001 0.000 0.200 217 K C -0.280 176.412 176.600 0.154 0.000 1.022 217 K CA -0.113 56.252 56.287 0.131 0.000 1.125 217 K CB 0.600 33.162 32.500 0.104 0.000 0.855 217 K HN 0.137 nan 8.250 nan 0.000 0.524 218 N N 2.431 121.289 118.700 0.264 0.000 2.756 218 N HA -0.173 4.567 4.740 0.001 0.000 0.248 218 N C -1.059 174.494 175.510 0.072 0.000 1.062 218 N CA 0.949 54.107 53.050 0.179 0.000 0.696 218 N CB -0.831 37.677 38.487 0.035 0.000 0.946 218 N HN 0.445 nan 8.380 nan 0.000 0.548 219 Q N -0.396 119.546 119.800 0.235 0.000 2.387 219 Q HA 0.517 4.857 4.340 0.001 0.000 0.273 219 Q C -2.523 173.636 176.000 0.264 0.000 1.089 219 Q CA -1.753 54.140 55.803 0.149 0.000 0.824 219 Q CB 2.014 30.842 28.738 0.150 0.000 1.367 219 Q HN -0.018 nan 8.270 nan 0.000 0.443 220 P HA -0.025 nan 4.420 nan 0.000 0.267 220 P C -0.790 176.664 177.300 0.257 0.000 1.200 220 P CA 0.451 63.646 63.100 0.157 0.000 0.772 220 P CB 0.509 32.232 31.700 0.038 0.000 0.855 221 I N 2.374 123.104 120.570 0.267 0.000 2.342 221 I HA 0.185 4.355 4.170 0.001 0.000 0.291 221 I C -0.203 175.988 176.117 0.123 0.000 1.010 221 I CA -0.559 60.837 61.300 0.161 0.000 1.308 221 I CB 1.117 39.124 38.000 0.011 0.000 1.400 221 I HN -0.026 nan 8.210 nan 0.000 0.488 222 V N 6.088 126.105 119.914 0.173 0.000 2.448 222 V HA 0.814 4.934 4.120 0.001 0.000 0.295 222 V C -0.049 176.196 176.094 0.252 0.000 1.025 222 V CA -0.428 61.974 62.300 0.169 0.000 0.859 222 V CB 1.482 33.377 31.823 0.120 0.000 0.988 222 V HN 0.864 nan 8.190 nan 0.000 0.431 223 A N 6.544 129.551 122.820 0.311 0.000 2.540 223 A HA 0.875 5.195 4.320 0.001 0.000 0.297 223 A C -3.249 174.481 177.584 0.243 0.000 1.056 223 A CA -1.442 50.775 52.037 0.300 0.000 0.700 223 A CB 2.165 21.384 19.000 0.365 0.000 1.280 223 A HN 0.561 nan 8.150 nan 0.000 0.398 224 P HA 0.205 nan 4.420 nan 0.000 0.271 224 P C 0.163 177.539 177.300 0.128 0.000 1.216 224 P CA -0.086 63.093 63.100 0.132 0.000 0.771 224 P CB 0.364 32.121 31.700 0.096 0.000 0.864 225 N N 1.517 120.259 118.700 0.070 0.000 2.236 225 N HA -0.030 4.710 4.740 0.001 0.000 0.196 225 N C 0.350 175.872 175.510 0.020 0.000 1.114 225 N CA -0.245 52.798 53.050 -0.011 0.000 0.859 225 N CB -0.019 38.430 38.487 -0.062 0.000 0.982 225 N HN 0.230 nan 8.380 nan 0.000 0.493 226 D N 0.713 121.146 120.400 0.055 0.000 2.380 226 D HA 0.031 4.671 4.640 0.001 0.000 0.212 226 D C 0.576 176.909 176.300 0.056 0.000 1.021 226 D CA -0.161 53.864 54.000 0.041 0.000 0.884 226 D CB -0.102 40.720 40.800 0.036 0.000 1.001 226 D HN 0.256 nan 8.370 nan 0.000 0.506 227 I N 1.513 122.154 120.570 0.118 0.000 2.406 227 I HA 0.104 4.274 4.170 0.001 0.000 0.293 227 I C 0.294 176.492 176.117 0.135 0.000 1.101 227 I CA 0.027 61.424 61.300 0.160 0.000 1.334 227 I CB 0.325 38.491 38.000 0.277 0.000 1.421 227 I HN -0.274 nan 8.210 nan 0.000 0.513 228 K N 7.129 127.526 120.400 -0.005 0.000 2.156 228 K HA 0.739 5.060 4.320 0.001 0.000 0.250 228 K C -0.467 175.984 176.600 -0.249 0.000 0.955 228 K CA -1.011 55.200 56.287 -0.126 0.000 0.855 228 K CB 1.908 34.324 32.500 -0.139 0.000 1.101 228 K HN 0.423 nan 8.250 nan 0.000 0.434 229 R N 0.996 121.256 120.500 -0.401 0.000 2.752 229 R HA 0.274 4.614 4.340 0.001 0.000 0.271 229 R C -1.398 174.507 176.300 -0.659 0.000 1.026 229 R CA -0.918 54.826 56.100 -0.593 0.000 0.901 229 R CB 0.742 30.491 30.300 -0.918 0.000 1.243 229 R HN 0.520 nan 8.270 nan 0.000 0.463 230 Y N 0.743 120.811 120.300 -0.387 0.000 2.341 230 Y HA 0.397 4.947 4.550 0.001 0.000 0.340 230 Y C 0.076 175.762 175.900 -0.357 0.000 0.997 230 Y CA -0.177 57.787 58.100 -0.227 0.000 1.149 230 Y CB 0.602 38.990 38.460 -0.119 0.000 1.171 230 Y HN 0.287 nan 8.280 nan 0.000 0.494 231 F N 2.503 122.501 119.950 0.080 0.000 2.432 231 F HA 0.643 5.171 4.527 0.001 0.000 0.329 231 F C 0.235 176.078 175.800 0.072 0.000 1.076 231 F CA -1.125 56.905 58.000 0.051 0.000 1.018 231 F CB 1.190 40.174 39.000 -0.027 0.000 1.201 231 F HN 0.243 nan 8.300 nan 0.000 0.489 232 V N -1.527 118.545 119.914 0.264 0.000 3.103 232 V HA 0.834 4.954 4.120 0.001 0.000 0.318 232 V C -0.199 175.992 176.094 0.162 0.000 1.114 232 V CA -0.805 61.588 62.300 0.154 0.000 1.020 232 V CB 1.391 33.280 31.823 0.111 0.000 1.085 232 V HN 0.855 nan 8.190 nan 0.000 0.446 233 T N -1.144 113.465 114.554 0.092 0.000 2.934 233 T HA 0.556 4.907 4.350 0.001 0.000 0.283 233 T C -1.853 172.899 174.700 0.088 0.000 1.005 233 T CA -1.745 60.415 62.100 0.099 0.000 1.041 233 T CB 1.352 70.258 68.868 0.064 0.000 1.042 233 T HN 0.547 nan 8.240 nan 0.000 0.505 234 P HA -0.151 nan 4.420 nan 0.000 0.216 234 P C 1.681 179.009 177.300 0.047 0.000 1.153 234 P CA 1.137 64.285 63.100 0.080 0.000 0.858 234 P CB 0.073 31.825 31.700 0.086 0.000 0.789 235 Q N -0.052 119.776 119.800 0.047 0.000 2.084 235 Q HA -0.221 4.120 4.340 0.001 0.000 0.202 235 Q C 2.031 178.059 176.000 0.046 0.000 0.978 235 Q CA 1.568 57.396 55.803 0.041 0.000 0.844 235 Q CB -0.311 28.456 28.738 0.048 0.000 0.898 235 Q HN 0.261 nan 8.270 nan 0.000 0.426 236 E N 0.126 120.356 120.200 0.050 0.000 2.070 236 E HA -0.228 4.122 4.350 0.001 0.000 0.197 236 E C 2.115 178.787 176.600 0.119 0.000 1.004 236 E CA 1.650 58.110 56.400 0.100 0.000 0.805 236 E CB -0.120 29.539 29.700 -0.068 0.000 0.744 236 E HN 0.480 nan 8.360 nan 0.000 0.451 237 S N 0.072 115.760 115.700 -0.021 0.000 2.383 237 S HA -0.134 4.336 4.470 0.001 0.000 0.229 237 S C 2.184 176.661 174.600 -0.206 0.000 1.030 237 S CA 1.228 59.295 58.200 -0.222 0.000 1.002 237 S CB -0.698 62.377 63.200 -0.209 0.000 0.829 237 S HN 0.323 nan 8.310 nan 0.000 0.467 238 G N 1.068 109.810 108.800 -0.098 0.000 2.408 238 G HA2 -0.060 3.900 3.960 0.001 0.000 0.217 238 G HA3 -0.060 3.900 3.960 0.001 0.000 0.217 238 G C 1.380 176.187 174.900 -0.156 0.000 1.150 238 G CA 0.667 45.700 45.100 -0.112 0.000 0.776 238 G HN 0.656 nan 8.290 nan 0.000 0.542 239 E N -0.292 119.849 120.200 -0.098 0.000 2.047 239 E HA -0.079 4.271 4.350 0.001 0.000 0.191 239 E C 2.354 178.773 176.600 -0.301 0.000 0.987 239 E CA 0.751 57.065 56.400 -0.143 0.000 0.799 239 E CB -0.195 29.509 29.700 0.008 0.000 0.752 239 E HN 0.325 nan 8.360 nan 0.000 0.449 240 L N 0.965 122.000 121.223 -0.313 0.000 2.012 240 L HA -0.207 4.133 4.340 0.001 0.000 0.210 240 L C 2.155 178.831 176.870 -0.322 0.000 1.073 240 L CA 1.776 56.377 54.840 -0.398 0.000 0.748 240 L CB -0.612 41.299 42.059 -0.247 0.000 0.891 240 L HN 0.201 nan 8.230 nan 0.000 0.431 241 C N -1.058 118.024 119.300 -0.365 0.000 2.436 241 C HA -0.001 4.459 4.460 0.001 0.000 0.277 241 C C 1.761 176.266 174.990 -0.808 0.000 1.241 241 C CA -0.216 58.422 59.018 -0.633 0.000 1.721 241 C CB -1.103 26.339 27.740 -0.498 0.000 2.043 241 C HN 0.534 nan 8.230 nan 0.000 0.472 245 C N 3.011 122.069 119.300 -0.404 0.000 2.393 245 C HA 0.007 4.467 4.460 0.001 0.000 0.276 245 C C 2.298 177.227 174.990 -0.103 0.000 1.215 245 C CA 1.431 60.339 59.018 -0.184 0.000 1.743 245 C CB -1.463 26.092 27.740 -0.307 0.000 2.044 245 C HN 0.680 nan 8.230 nan 0.000 0.464 246 I N -0.650 119.803 120.570 -0.196 0.000 2.333 246 I HA 0.038 4.209 4.170 0.001 0.000 0.246 246 I C 2.015 177.954 176.117 -0.296 0.000 1.106 246 I CA 1.787 62.918 61.300 -0.283 0.000 1.411 246 I CB -1.455 36.323 38.000 -0.370 0.000 1.082 246 I HN 0.279 nan 8.210 nan 0.000 0.420 247 F N 0.678 120.629 119.950 0.000 0.000 2.717 247 F HA 0.330 4.857 4.527 0.000 0.000 0.295 247 F C 1.724 177.666 175.800 0.236 0.000 1.117 247 F CA -0.313 57.788 58.000 0.169 0.000 1.361 247 F CB -0.310 38.889 39.000 0.333 0.000 1.112 247 F HN -0.063 nan 8.300 nan 0.000 0.594 248 G N 1.137 110.012 108.800 0.125 0.000 2.406 248 G HA2 0.269 4.229 3.960 0.001 0.000 0.251 248 G HA3 0.269 4.229 3.960 0.001 0.000 0.251 248 G C -0.135 174.867 174.900 0.171 0.000 1.271 248 G CA -0.379 44.786 45.100 0.108 0.000 0.859 248 G HN 0.213 nan 8.290 nan 0.000 0.540 249 E N 0.644 120.984 120.200 0.234 0.000 2.322 249 E HA 0.074 4.424 4.350 0.001 0.000 0.257 249 E C 0.117 176.795 176.600 0.131 0.000 1.155 249 E CA -0.851 55.642 56.400 0.154 0.000 0.936 249 E CB 0.694 30.480 29.700 0.143 0.000 1.130 249 E HN 0.443 nan 8.360 nan 0.000 0.465 250 N N 0.844 119.602 118.700 0.097 0.000 2.412 250 N HA -0.097 4.643 4.740 0.001 0.000 0.258 250 N C -0.345 175.219 175.510 0.091 0.000 1.236 250 N CA 0.698 53.798 53.050 0.082 0.000 0.882 250 N CB 0.105 38.627 38.487 0.059 0.000 1.066 250 N HN 0.532 nan 8.380 nan 0.000 0.465 251 R N -0.573 119.979 120.500 0.086 0.000 4.000 251 R HA -0.212 4.129 4.340 0.001 0.000 0.362 251 R C -0.823 175.554 176.300 0.129 0.000 1.183 251 R CA 0.814 56.967 56.100 0.088 0.000 1.011 251 R CB -1.750 28.594 30.300 0.073 0.000 1.501 251 R HN 0.590 nan 8.270 nan 0.000 0.553 252 D N 0.859 121.361 120.400 0.170 0.000 2.424 252 D HA 0.223 4.864 4.640 0.001 0.000 0.244 252 D C 0.280 176.755 176.300 0.290 0.000 1.134 252 D CA 0.378 54.542 54.000 0.273 0.000 0.881 252 D CB 0.501 41.541 40.800 0.401 0.000 1.191 252 D HN 0.164 nan 8.370 nan 0.000 0.445 253 I N 3.499 124.279 120.570 0.349 0.000 2.382 253 I HA 0.191 4.361 4.170 0.001 0.000 0.285 253 I C -0.346 176.101 176.117 0.549 0.000 1.007 253 I CA -0.793 60.728 61.300 0.368 0.000 1.142 253 I CB 0.688 38.845 38.000 0.262 0.000 1.289 253 I HN 0.042 nan 8.210 nan 0.000 0.453 254 F N 6.912 126.981 119.950 0.199 0.000 2.375 254 F HA 0.555 5.083 4.527 0.001 0.000 0.333 254 F C 0.100 176.005 175.800 0.175 0.000 1.104 254 F CA -0.825 57.239 58.000 0.108 0.000 1.149 254 F CB 0.950 39.960 39.000 0.016 0.000 1.190 254 F HN 0.284 nan 8.300 nan 0.000 0.533 255 F N 0.880 120.879 119.950 0.083 0.000 2.686 255 F HA 0.743 5.271 4.527 0.001 0.000 0.311 255 F C -3.386 172.415 175.800 0.002 0.000 1.128 255 F CA -3.309 54.657 58.000 -0.056 0.000 0.946 255 F CB 0.998 39.869 39.000 -0.215 0.000 1.336 255 F HN 0.080 nan 8.300 nan 0.000 0.457 256 P HA 0.260 nan 4.420 nan 0.000 0.282 256 P C -1.111 176.429 177.300 0.399 0.000 1.262 256 P CA -0.260 63.021 63.100 0.303 0.000 0.773 256 P CB 1.029 32.932 31.700 0.339 0.000 0.879 257 K N 2.884 123.408 120.400 0.207 0.000 2.382 257 K HA 0.161 4.481 4.320 0.001 0.000 0.275 257 K C 0.158 176.886 176.600 0.214 0.000 1.009 257 K CA -0.388 56.049 56.287 0.251 0.000 0.970 257 K CB 0.060 32.621 32.500 0.102 0.000 0.934 257 K HN 0.342 nan 8.250 nan 0.000 0.479 258 L N 2.833 124.184 121.223 0.214 0.000 2.578 258 L HA 0.005 4.345 4.340 0.001 0.000 0.279 258 L C 0.014 176.881 176.870 -0.005 0.000 1.227 258 L CA 1.221 56.076 54.840 0.025 0.000 0.900 258 L CB 0.052 42.114 42.059 0.005 0.000 1.144 258 L HN 0.759 nan 8.230 nan 0.000 0.496 259 S N 3.421 119.071 115.700 -0.084 0.000 2.579 259 S HA 0.260 4.730 4.470 0.001 0.000 0.272 259 S C 0.615 175.156 174.600 -0.098 0.000 1.141 259 S CA -0.611 57.550 58.200 -0.064 0.000 0.843 259 S CB 1.241 64.405 63.200 -0.060 0.000 1.122 259 S HN 0.719 nan 8.310 nan 0.000 0.468 260 E N 1.601 121.766 120.200 -0.059 0.000 2.265 260 E HA -0.087 4.263 4.350 0.001 0.000 0.196 260 E C 1.639 178.142 176.600 -0.161 0.000 0.996 260 E CA 1.195 57.568 56.400 -0.046 0.000 0.832 260 E CB -0.149 29.556 29.700 0.010 0.000 0.756 260 E HN 0.689 nan 8.360 nan 0.000 0.491 261 A N 0.541 123.251 122.820 -0.184 0.000 2.119 261 A HA 0.059 4.379 4.320 0.001 0.000 0.216 261 A C 1.273 178.620 177.584 -0.394 0.000 1.152 261 A CA 0.083 51.972 52.037 -0.246 0.000 0.708 261 A CB -0.076 18.835 19.000 -0.148 0.000 0.805 261 A HN 0.130 nan 8.150 nan 0.000 0.460 262 L N 0.295 121.317 121.223 -0.334 0.000 2.371 262 L HA 0.373 4.713 4.340 0.001 0.000 0.272 262 L C -0.406 176.325 176.870 -0.230 0.000 1.124 262 L CA -0.231 54.492 54.840 -0.195 0.000 0.816 262 L CB 0.652 42.622 42.059 -0.148 0.000 1.129 262 L HN 0.423 nan 8.230 nan 0.000 0.448 263 H N 1.943 121.204 119.070 0.318 0.000 2.865 263 H HA 0.357 4.913 4.556 0.001 0.000 0.362 263 H C -0.786 174.550 175.328 0.013 0.000 1.114 263 H CA -0.938 55.243 56.048 0.222 0.000 1.208 263 H CB 1.923 31.746 29.762 0.101 0.000 1.727 263 H HN 0.417 nan 8.280 nan 0.000 0.534 264 L N 3.518 124.647 121.223 -0.156 0.000 2.540 264 L HA 0.118 4.459 4.340 0.001 0.000 0.276 264 L C -0.352 176.438 176.870 -0.133 0.000 1.212 264 L CA 0.708 55.296 54.840 -0.420 0.000 0.893 264 L CB 0.175 42.000 42.059 -0.389 0.000 1.138 264 L HN 0.532 nan 8.230 nan 0.000 0.491 265 I N 2.464 122.970 120.570 -0.106 0.000 2.775 265 I HA 0.218 4.388 4.170 0.001 0.000 0.295 265 I C -0.142 175.949 176.117 -0.043 0.000 1.287 265 I CA -0.291 60.992 61.300 -0.029 0.000 1.029 265 I CB 2.248 40.270 38.000 0.037 0.000 1.282 265 I HN 0.655 nan 8.210 nan 0.000 0.426 266 S N 4.688 120.345 115.700 -0.073 0.000 2.617 266 S HA 0.356 4.827 4.470 0.001 0.000 0.269 266 S C 0.867 175.409 174.600 -0.097 0.000 1.292 266 S CA -0.277 57.880 58.200 -0.072 0.000 1.010 266 S CB 0.871 64.046 63.200 -0.041 0.000 0.944 266 S HN 0.535 nan 8.310 nan 0.000 0.536 267 F N 1.412 121.401 119.950 0.065 0.000 2.091 267 F HA -0.071 4.456 4.527 0.001 0.000 0.299 267 F C 2.859 178.656 175.800 -0.005 0.000 1.103 267 F CA 1.835 59.883 58.000 0.079 0.000 1.228 267 F CB -1.174 37.910 39.000 0.139 0.000 0.984 267 F HN 0.788 nan 8.300 nan 0.000 0.477 268 A N 0.104 122.918 122.820 -0.009 0.000 1.883 268 A HA -0.237 4.083 4.320 0.001 0.000 0.217 268 A C 1.962 179.253 177.584 -0.487 0.000 1.186 268 A CA 2.255 53.969 52.037 -0.538 0.000 0.624 268 A CB -0.979 17.474 19.000 -0.913 0.000 0.822 268 A HN 0.315 nan 8.150 nan 0.000 0.444 269 D N -0.072 120.163 120.400 -0.275 0.000 2.144 269 D HA -0.110 4.530 4.640 0.001 0.000 0.199 269 D C 1.811 178.070 176.300 -0.068 0.000 0.984 269 D CA 1.103 55.009 54.000 -0.157 0.000 0.834 269 D CB -0.369 40.369 40.800 -0.104 0.000 0.955 269 D HN 0.550 nan 8.370 nan 0.000 0.465 270 I N 0.916 121.458 120.570 -0.046 0.000 2.226 270 I HA -0.264 3.907 4.170 0.001 0.000 0.245 270 I C 2.424 178.627 176.117 0.143 0.000 1.100 270 I CA 0.955 62.274 61.300 0.031 0.000 1.374 270 I CB -0.269 37.685 38.000 -0.077 0.000 1.057 270 I HN -0.059 nan 8.210 nan 0.000 0.413 271 A N 0.720 123.564 122.820 0.041 0.000 1.883 271 A HA -0.167 4.153 4.320 0.001 0.000 0.217 271 A C 2.453 180.049 177.584 0.020 0.000 1.186 271 A CA 1.915 53.841 52.037 -0.185 0.000 0.624 271 A CB -1.044 17.666 19.000 -0.484 0.000 0.822 271 A HN 0.228 nan 8.150 nan 0.000 0.444 272 V N 0.169 120.110 119.914 0.044 0.000 2.252 272 V HA -0.338 3.782 4.120 0.001 0.000 0.249 272 V C 2.485 178.635 176.094 0.093 0.000 1.056 272 V CA 2.578 64.941 62.300 0.104 0.000 1.022 272 V CB -0.760 31.111 31.823 0.080 0.000 0.641 272 V HN 0.574 nan 8.190 nan 0.000 0.445 273 K N -1.253 119.202 120.400 0.092 0.000 2.097 273 K HA -0.192 4.128 4.320 0.001 0.000 0.206 273 K C 2.193 178.885 176.600 0.153 0.000 1.049 273 K CA 1.725 58.075 56.287 0.104 0.000 0.933 273 K CB -0.337 32.224 32.500 0.102 0.000 0.717 273 K HN 0.542 nan 8.250 nan 0.000 0.442 274 Y N 1.554 121.894 120.300 0.067 0.000 2.200 274 Y HA -0.135 4.416 4.550 0.001 0.000 0.290 274 Y C 1.664 177.577 175.900 0.021 0.000 1.137 274 Y CA 1.202 59.348 58.100 0.076 0.000 1.163 274 Y CB -0.140 38.441 38.460 0.201 0.000 0.988 274 Y HN -0.081 nan 8.280 nan 0.000 0.518 275 L N -0.096 121.118 121.223 -0.014 0.000 2.093 275 L HA -0.194 4.146 4.340 0.001 0.000 0.208 275 L C 2.463 179.327 176.870 -0.010 0.000 1.085 275 L CA 1.619 56.422 54.840 -0.061 0.000 0.755 275 L CB -0.558 41.517 42.059 0.027 0.000 0.904 275 L HN 0.053 nan 8.230 nan 0.000 0.435 276 K N 0.533 120.940 120.400 0.011 0.000 2.063 276 K HA -0.253 4.068 4.320 0.001 0.000 0.208 276 K C 2.141 178.708 176.600 -0.055 0.000 1.048 276 K CA 1.589 57.877 56.287 0.000 0.000 0.928 276 K CB -0.283 32.228 32.500 0.018 0.000 0.713 276 K HN 0.235 nan 8.250 nan 0.000 0.442 277 Q N -0.157 119.596 119.800 -0.078 0.000 2.135 277 Q HA -0.125 4.215 4.340 0.001 0.000 0.204 277 Q C 1.671 177.572 176.000 -0.165 0.000 0.981 277 Q CA 1.620 57.358 55.803 -0.109 0.000 0.856 277 Q CB -0.050 28.625 28.738 -0.105 0.000 0.902 277 Q HN 0.390 nan 8.270 nan 0.000 0.425 278 L N -1.206 119.882 121.223 -0.225 0.000 2.554 278 L HA 0.145 4.485 4.340 0.001 0.000 0.226 278 L C 1.139 177.846 176.870 -0.271 0.000 1.137 278 L CA 0.528 55.232 54.840 -0.226 0.000 0.863 278 L CB 0.136 42.063 42.059 -0.221 0.000 0.985 278 L HN 0.558 nan 8.230 nan 0.000 0.451 279 G N -1.017 107.650 108.800 -0.221 0.000 2.131 279 G HA2 -0.272 3.688 3.960 0.001 0.000 0.201 279 G HA3 -0.272 3.688 3.960 0.001 0.000 0.201 279 G C -0.336 174.368 174.900 -0.328 0.000 1.000 279 G CA -0.556 44.382 45.100 -0.270 0.000 0.680 279 G HN 0.220 nan 8.290 nan 0.000 0.514 280 Y N -0.117 120.175 120.300 -0.013 0.000 2.393 280 Y HA 0.689 5.240 4.550 0.001 0.000 0.341 280 Y C 0.392 176.326 175.900 0.057 0.000 0.988 280 Y CA -1.279 56.854 58.100 0.055 0.000 1.078 280 Y CB 1.729 40.255 38.460 0.109 0.000 1.203 280 Y HN 0.128 nan 8.280 nan 0.000 0.453 281 E N 4.314 124.662 120.200 0.246 0.000 2.266 281 E HA 0.401 4.751 4.350 0.001 0.000 0.277 281 E C -2.698 174.029 176.600 0.212 0.000 1.018 281 E CA -2.433 54.077 56.400 0.184 0.000 0.840 281 E CB 0.923 30.702 29.700 0.131 0.000 1.082 281 E HN 0.194 nan 8.360 nan 0.000 0.395 282 P HA 0.124 nan 4.420 nan 0.000 0.275 282 P C -1.278 176.103 177.300 0.136 0.000 1.227 282 P CA -0.012 63.181 63.100 0.154 0.000 0.781 282 P CB 0.515 32.304 31.700 0.149 0.000 0.906 283 H N 2.639 121.702 119.070 -0.011 0.000 2.511 283 H HA 0.398 4.954 4.556 0.001 0.000 0.328 283 H C -0.795 174.457 175.328 -0.127 0.000 1.044 283 H CA -0.565 55.452 56.048 -0.052 0.000 1.212 283 H CB 0.240 29.970 29.762 -0.054 0.000 1.428 283 H HN 0.213 nan 8.280 nan 0.000 0.483 284 L N 5.714 126.589 121.223 -0.580 0.000 2.319 284 L HA 0.238 4.578 4.340 0.001 0.000 0.280 284 L C -0.166 176.351 176.870 -0.589 0.000 1.099 284 L CA -0.434 54.094 54.840 -0.519 0.000 0.828 284 L CB 0.468 42.342 42.059 -0.309 0.000 1.150 284 L HN 0.635 nan 8.230 nan 0.000 0.442 285 C N 1.757 120.833 119.300 -0.373 0.000 2.399 285 C HA 0.169 4.630 4.460 0.001 0.000 0.348 285 C C 1.606 176.511 174.990 -0.140 0.000 1.183 285 C CA -0.684 58.199 59.018 -0.227 0.000 2.023 285 C CB 1.477 29.135 27.740 -0.137 0.000 2.361 285 C HN 0.938 nan 8.230 nan 0.000 0.521 286 E N 0.955 121.105 120.200 -0.083 0.000 2.285 286 E HA 0.037 4.387 4.350 0.001 0.000 0.194 286 E C 0.453 177.031 176.600 -0.036 0.000 0.997 286 E CA 0.923 57.292 56.400 -0.051 0.000 0.845 286 E CB 0.176 29.858 29.700 -0.031 0.000 0.782 286 E HN 0.720 nan 8.360 nan 0.000 0.491 287 S N -1.087 114.591 115.700 -0.037 0.000 2.627 287 S HA 0.143 4.614 4.470 0.001 0.000 0.268 287 S C 0.128 174.714 174.600 -0.024 0.000 1.130 287 S CA -0.754 57.432 58.200 -0.023 0.000 0.819 287 S CB 1.204 64.394 63.200 -0.015 0.000 1.100 287 S HN 0.038 nan 8.310 nan 0.000 0.465 288 E N 0.462 120.655 120.200 -0.013 0.000 2.110 288 E HA -0.138 4.212 4.350 0.001 0.000 0.193 288 E C 0.789 177.380 176.600 -0.015 0.000 0.988 288 E CA 1.448 57.842 56.400 -0.010 0.000 0.804 288 E CB -0.137 29.565 29.700 0.002 0.000 0.745 288 E HN 0.575 nan 8.360 nan 0.000 0.458 289 D N 0.474 120.866 120.400 -0.013 0.000 2.144 289 D HA -0.167 4.473 4.640 0.001 0.000 0.200 289 D C 1.826 178.113 176.300 -0.022 0.000 0.978 289 D CA 0.818 54.809 54.000 -0.015 0.000 0.833 289 D CB -0.051 40.742 40.800 -0.011 0.000 0.961 289 D HN 0.252 nan 8.370 nan 0.000 0.470 290 E N 0.784 120.971 120.200 -0.022 0.000 2.077 290 E HA -0.157 4.193 4.350 0.001 0.000 0.193 290 E C 2.045 178.626 176.600 -0.032 0.000 0.989 290 E CA 0.926 57.313 56.400 -0.022 0.000 0.800 290 E CB 0.067 29.759 29.700 -0.013 0.000 0.746 290 E HN 0.119 nan 8.360 nan 0.000 0.452 291 A N 1.475 124.271 122.820 -0.040 0.000 1.883 291 A HA -0.222 4.098 4.320 0.001 0.000 0.217 291 A C 2.201 179.738 177.584 -0.079 0.000 1.186 291 A CA 1.658 53.660 52.037 -0.059 0.000 0.624 291 A CB -0.589 18.377 19.000 -0.056 0.000 0.822 291 A HN 0.195 nan 8.150 nan 0.000 0.444 292 R N -1.043 119.423 120.500 -0.057 0.000 2.096 292 R HA -0.196 4.144 4.340 0.001 0.000 0.240 292 R C 2.303 178.557 176.300 -0.075 0.000 1.139 292 R CA 1.764 57.828 56.100 -0.059 0.000 0.952 292 R CB -0.251 30.029 30.300 -0.033 0.000 0.854 292 R HN 0.609 nan 8.270 nan 0.000 0.436 293 E N 0.720 120.883 120.200 -0.063 0.000 2.072 293 E HA -0.112 4.239 4.350 0.001 0.000 0.191 293 E C 1.836 178.381 176.600 -0.091 0.000 0.985 293 E CA 1.116 57.477 56.400 -0.065 0.000 0.801 293 E CB -0.109 29.563 29.700 -0.047 0.000 0.750 293 E HN 0.259 nan 8.360 nan 0.000 0.452 294 L N -0.378 120.785 121.223 -0.101 0.000 2.217 294 L HA 0.004 4.344 4.340 0.001 0.000 0.211 294 L C 2.294 179.038 176.870 -0.211 0.000 1.107 294 L CA 0.727 55.488 54.840 -0.131 0.000 0.783 294 L CB -0.459 41.544 42.059 -0.092 0.000 0.919 294 L HN 0.164 nan 8.230 nan 0.000 0.442 295 A N 0.297 122.968 122.820 -0.249 0.000 2.076 295 A HA -0.220 4.101 4.320 0.001 0.000 0.220 295 A C 2.244 179.647 177.584 -0.303 0.000 1.160 295 A CA 1.529 53.336 52.037 -0.383 0.000 0.653 295 A CB -0.288 18.515 19.000 -0.330 0.000 0.801 295 A HN 0.341 nan 8.150 nan 0.000 0.455 296 K N -0.974 119.312 120.400 -0.190 0.000 2.167 296 K HA -0.055 4.265 4.320 0.001 0.000 0.203 296 K C 1.959 178.483 176.600 -0.127 0.000 1.052 296 K CA 1.678 57.884 56.287 -0.135 0.000 0.956 296 K CB -0.007 32.438 32.500 -0.092 0.000 0.735 296 K HN 0.712 nan 8.250 nan 0.000 0.451 297 T N -1.999 112.472 114.554 -0.140 0.000 2.999 297 T HA 0.174 4.525 4.350 0.001 0.000 0.247 297 T C 1.828 176.450 174.700 -0.129 0.000 1.012 297 T CA -0.268 61.763 62.100 -0.114 0.000 1.048 297 T CB -0.146 68.664 68.868 -0.097 0.000 1.020 297 T HN -0.052 nan 8.240 nan 0.000 0.478 298 L N 1.326 122.437 121.223 -0.187 0.000 2.046 298 L HA 0.038 4.379 4.340 0.001 0.000 0.208 298 L C -0.583 176.216 176.870 -0.118 0.000 1.077 298 L CA 1.524 56.258 54.840 -0.175 0.000 0.747 298 L CB -1.391 40.531 42.059 -0.229 0.000 0.896 298 L HN 0.229 nan 8.230 nan 0.000 0.432 299 P HA -0.156 nan 4.420 nan 0.000 0.218 299 P C 1.333 178.756 177.300 0.204 0.000 1.148 299 P CA 1.560 64.665 63.100 0.009 0.000 0.822 299 P CB 0.006 31.572 31.700 -0.222 0.000 0.784 300 A N -0.427 122.433 122.820 0.066 0.000 2.067 300 A HA -0.175 4.145 4.320 0.001 0.000 0.219 300 A C 1.858 179.474 177.584 0.054 0.000 1.158 300 A CA 1.199 53.276 52.037 0.066 0.000 0.661 300 A CB -0.973 18.038 19.000 0.019 0.000 0.801 300 A HN 0.258 nan 8.150 nan 0.000 0.452 301 Q N -1.359 118.467 119.800 0.043 0.000 2.280 301 Q HA 0.328 4.668 4.340 0.001 0.000 0.202 301 Q C 0.937 176.978 176.000 0.068 0.000 0.903 301 Q CA 0.284 56.106 55.803 0.031 0.000 0.948 301 Q CB 0.264 28.998 28.738 -0.006 0.000 1.058 301 Q HN 0.779 nan 8.270 nan 0.000 0.493 302 G N 1.304 110.193 108.800 0.149 0.000 2.143 302 G HA2 -0.284 3.676 3.960 0.001 0.000 0.249 302 G HA3 -0.284 3.676 3.960 0.001 0.000 0.249 302 G C -0.129 174.965 174.900 0.323 0.000 0.981 302 G CA 0.012 45.225 45.100 0.188 0.000 0.665 302 G HN 0.225 nan 8.290 nan 0.000 0.528 303 K N -0.823 119.750 120.400 0.288 0.000 2.259 303 K HA 0.568 4.888 4.320 0.001 0.000 0.249 303 K C -0.851 175.864 176.600 0.192 0.000 0.942 303 K CA -0.975 55.446 56.287 0.223 0.000 0.816 303 K CB 1.713 34.254 32.500 0.070 0.000 1.155 303 K HN 0.140 nan 8.250 nan 0.000 0.428 304 W N 5.436 126.725 121.300 -0.018 0.000 2.600 304 W HA 0.288 4.948 4.660 0.001 0.000 0.325 304 W C -2.670 173.802 176.519 -0.079 0.000 1.034 304 W CA -2.301 54.955 57.345 -0.148 0.000 1.226 304 W CB 1.762 31.053 29.460 -0.282 0.000 1.379 304 W HN 0.370 nan 8.180 nan 0.000 0.466 305 P HA 0.140 nan 4.420 nan 0.000 0.276 305 P C -0.498 176.782 177.300 -0.034 0.000 1.243 305 P CA 0.220 63.258 63.100 -0.102 0.000 0.768 305 P CB 0.979 32.574 31.700 -0.175 0.000 0.856 306 C N 3.914 123.113 119.300 -0.169 0.000 2.707 306 C HA 0.607 5.067 4.460 0.001 0.000 0.313 306 C C -0.260 174.457 174.990 -0.455 0.000 1.209 306 C CA -0.508 58.303 59.018 -0.346 0.000 1.635 306 C CB 1.445 28.725 27.740 -0.766 0.000 2.206 306 C HN 0.476 nan 8.230 nan 0.000 0.485 307 L N 2.723 123.744 121.223 -0.336 0.000 2.342 307 L HA 0.643 4.984 4.340 0.001 0.000 0.276 307 L C -1.414 175.439 176.870 -0.029 0.000 0.997 307 L CA -0.157 54.562 54.840 -0.201 0.000 0.838 307 L CB 0.215 42.237 42.059 -0.060 0.000 1.224 307 L HN 0.506 nan 8.230 nan 0.000 0.416 308 F N 3.344 123.298 119.950 0.006 0.000 2.334 308 F HA 0.516 5.043 4.527 0.001 0.000 0.367 308 F C 1.059 176.871 175.800 0.021 0.000 1.115 308 F CA -0.856 57.157 58.000 0.021 0.000 1.116 308 F CB 0.820 39.830 39.000 0.017 0.000 1.230 308 F HN 0.530 nan 8.300 nan 0.000 0.484 309 T N -0.918 113.765 114.554 0.216 0.000 2.852 309 T HA 0.780 5.131 4.350 0.001 0.000 0.281 309 T C -0.105 174.651 174.700 0.094 0.000 0.993 309 T CA -0.724 61.447 62.100 0.118 0.000 0.933 309 T CB 1.573 70.494 68.868 0.089 0.000 1.187 309 T HN 0.353 nan 8.240 nan 0.000 0.559 310 S N 0.076 115.814 115.700 0.062 0.000 2.562 310 S HA 0.748 5.219 4.470 0.001 0.000 0.274 310 S C -1.188 173.432 174.600 0.033 0.000 1.160 310 S CA -0.327 57.901 58.200 0.047 0.000 0.933 310 S CB 1.281 64.506 63.200 0.042 0.000 1.100 310 S HN 1.601 nan 8.310 nan 0.000 0.468 322 F N 1.934 121.599 119.950 -0.474 0.000 2.558 322 F HA 0.165 4.692 4.527 0.001 0.000 0.298 322 F C 0.744 176.344 175.800 -0.334 0.000 1.119 322 F CA 0.435 58.197 58.000 -0.396 0.000 1.451 322 F CB 0.023 38.721 39.000 -0.502 0.000 1.091 322 F HN 0.309 nan 8.300 nan 0.000 0.563 323 F N -2.552 117.308 119.950 -0.150 0.000 2.645 323 F HA 0.664 5.191 4.527 0.001 0.000 0.310 323 F C -0.210 175.548 175.800 -0.070 0.000 1.102 323 F CA -1.538 56.388 58.000 -0.124 0.000 0.952 323 F CB 0.777 39.680 39.000 -0.162 0.000 1.326 323 F HN -0.242 nan 8.300 nan 0.000 0.456 324 T N -2.969 111.706 114.554 0.203 0.000 2.876 324 T HA 0.301 4.651 4.350 0.001 0.000 0.277 324 T C 0.258 175.089 174.700 0.219 0.000 0.997 324 T CA -0.401 61.779 62.100 0.133 0.000 0.966 324 T CB 1.210 70.114 68.868 0.061 0.000 1.312 324 T HN 0.620 nan 8.240 nan 0.000 0.598 325 D N -0.128 120.350 120.400 0.130 0.000 2.263 325 D HA -0.064 4.576 4.640 0.001 0.000 0.208 325 D C 1.403 177.750 176.300 0.078 0.000 0.971 325 D CA 1.081 55.144 54.000 0.105 0.000 0.867 325 D CB 0.025 40.865 40.800 0.067 0.000 0.929 325 D HN 0.666 nan 8.370 nan 0.000 0.492 326 K N 0.772 121.214 120.400 0.071 0.000 2.520 326 K HA 0.052 4.372 4.320 0.001 0.000 0.205 326 K C -0.377 176.255 176.600 0.054 0.000 1.035 326 K CA -0.002 56.316 56.287 0.051 0.000 1.188 326 K CB 0.221 32.744 32.500 0.039 0.000 0.894 326 K HN -0.200 nan 8.250 nan 0.000 0.497 327 E N 0.485 120.725 120.200 0.067 0.000 2.212 327 E HA 0.142 4.492 4.350 0.001 0.000 0.268 327 E C -1.134 175.482 176.600 0.028 0.000 0.902 327 E CA -0.632 55.803 56.400 0.058 0.000 0.779 327 E CB 1.857 31.611 29.700 0.090 0.000 1.172 327 E HN 0.257 nan 8.360 nan 0.000 0.409 328 T N 0.939 115.509 114.554 0.026 0.000 2.794 328 T HA 0.525 4.875 4.350 0.001 0.000 0.296 328 T C 0.062 174.767 174.700 0.008 0.000 0.949 328 T CA -0.638 61.468 62.100 0.011 0.000 1.101 328 T CB 0.050 68.928 68.868 0.017 0.000 0.905 328 T HN 0.222 nan 8.240 nan 0.000 0.516 329 L N 2.596 123.801 121.223 -0.030 0.000 2.334 329 L HA 0.677 5.017 4.340 0.001 0.000 0.270 329 L C 0.235 177.084 176.870 -0.036 0.000 1.018 329 L CA -1.116 53.700 54.840 -0.040 0.000 0.811 329 L CB 1.712 43.685 42.059 -0.143 0.000 1.271 329 L HN 0.697 nan 8.230 nan 0.000 0.443 333 R N -1.220 119.105 120.500 -0.292 0.000 2.096 333 R HA 0.085 4.425 4.340 0.001 0.000 0.235 333 R C -0.451 175.392 176.300 -0.762 0.000 1.127 333 R CA 1.592 57.346 56.100 -0.575 0.000 0.968 333 R CB -0.078 29.765 30.300 -0.762 0.000 0.861 333 R HN 0.344 nan 8.270 nan 0.000 0.440 334 F N -0.943 118.894 119.950 -0.188 0.000 2.588 334 F HA 0.240 4.768 4.527 0.001 0.000 0.314 334 F C 0.508 176.218 175.800 -0.149 0.000 1.069 334 F CA -1.236 56.647 58.000 -0.196 0.000 0.931 334 F CB 1.858 40.685 39.000 -0.287 0.000 1.260 334 F HN -0.208 nan 8.300 nan 0.000 0.465 335 D N 0.123 120.587 120.400 0.106 0.000 2.194 335 D HA -0.047 4.593 4.640 0.001 0.000 0.204 335 D C 0.889 177.219 176.300 0.050 0.000 0.964 335 D CA 1.393 55.422 54.000 0.049 0.000 0.846 335 D CB 0.066 40.893 40.800 0.045 0.000 0.962 335 D HN 0.612 nan 8.370 nan 0.000 0.490 336 N N -0.971 117.768 118.700 0.065 0.000 2.273 336 N HA 0.176 4.917 4.740 0.001 0.000 0.192 336 N C -0.152 175.396 175.510 0.063 0.000 1.132 336 N CA -0.062 53.053 53.050 0.109 0.000 0.887 336 N CB 1.247 39.892 38.487 0.264 0.000 1.048 336 N HN -0.044 nan 8.380 nan 0.000 0.490 337 L N 1.093 122.237 121.223 -0.131 0.000 2.313 337 L HA 0.555 4.896 4.340 0.001 0.000 0.283 337 L C 0.411 176.990 176.870 -0.484 0.000 1.013 337 L CA -0.975 53.636 54.840 -0.382 0.000 0.816 337 L CB 1.770 43.414 42.059 -0.690 0.000 1.236 337 L HN -0.024 nan 8.230 nan 0.000 0.419 338 G N 3.584 111.826 108.800 -0.929 0.000 2.477 338 G HA2 0.762 4.722 3.960 0.001 0.000 0.304 338 G HA3 0.762 4.722 3.960 0.001 0.000 0.304 338 G C -0.693 173.615 174.900 -0.987 0.000 1.175 338 G CA -0.430 43.957 45.100 -1.188 0.000 0.907 338 G HN 0.474 nan 8.290 nan 0.000 0.509 339 I N 0.405 120.759 120.570 -0.361 0.000 2.534 339 I HA 0.291 4.462 4.170 0.001 0.000 0.288 339 I C -0.641 175.590 176.117 0.189 0.000 1.077 339 I CA -0.545 60.712 61.300 -0.072 0.000 1.051 339 I CB 2.457 40.358 38.000 -0.164 0.000 1.234 339 I HN 0.212 nan 8.210 nan 0.000 0.425 340 I N 6.290 127.043 120.570 0.306 0.000 2.315 340 I HA 0.260 4.430 4.170 0.001 0.000 0.291 340 I C -0.094 176.127 176.117 0.174 0.000 1.006 340 I CA -0.840 60.594 61.300 0.224 0.000 1.265 340 I CB 0.770 38.906 38.000 0.226 0.000 1.387 340 I HN 0.342 nan 8.210 nan 0.000 0.475 341 K N 5.054 125.524 120.400 0.118 0.000 2.276 341 K HA 0.388 4.708 4.320 0.001 0.000 0.283 341 K C -0.621 176.030 176.600 0.086 0.000 1.044 341 K CA -0.384 55.964 56.287 0.101 0.000 0.944 341 K CB 1.151 33.693 32.500 0.070 0.000 1.012 341 K HN 0.497 nan 8.250 nan 0.000 0.472 346 Y N -0.545 119.699 120.300 -0.094 0.000 2.655 346 Y HA 0.683 5.233 4.550 0.001 0.000 0.336 346 Y C -1.365 174.464 175.900 -0.119 0.000 1.154 346 Y CA -0.883 57.135 58.100 -0.136 0.000 1.055 346 Y CB 1.948 40.304 38.460 -0.174 0.000 1.295 346 Y HN 0.540 nan 8.280 nan 0.000 0.465 347 Q N 2.242 121.992 119.800 -0.085 0.000 2.320 347 Q HA 0.183 4.524 4.340 0.001 0.000 0.268 347 Q C 0.204 176.182 176.000 -0.035 0.000 1.023 347 Q CA -0.738 54.970 55.803 -0.159 0.000 0.744 347 Q CB 2.201 30.875 28.738 -0.106 0.000 1.246 347 Q HN 0.936 nan 8.270 nan 0.000 0.462 348 Q N 2.647 122.418 119.800 -0.047 0.000 2.173 348 Q HA -0.256 4.084 4.340 0.001 0.000 0.208 348 Q C 0.555 176.574 176.000 0.031 0.000 0.989 348 Q CA 2.517 58.369 55.803 0.082 0.000 0.872 348 Q CB 0.332 29.107 28.738 0.062 0.000 0.909 348 Q HN 0.690 nan 8.270 nan 0.000 0.420 349 E N -0.422 119.778 120.200 0.001 0.000 2.152 349 E HA -0.026 4.325 4.350 0.001 0.000 0.192 349 E C 1.847 178.462 176.600 0.024 0.000 0.983 349 E CA 0.791 57.200 56.400 0.015 0.000 0.818 349 E CB -0.114 29.589 29.700 0.005 0.000 0.758 349 E HN 0.370 nan 8.360 nan 0.000 0.467 350 L N 0.098 121.320 121.223 -0.002 0.000 2.056 350 L HA -0.147 4.193 4.340 0.001 0.000 0.207 350 L C 2.169 179.044 176.870 0.007 0.000 1.078 350 L CA 0.913 55.753 54.840 -0.001 0.000 0.749 350 L CB -0.368 41.657 42.059 -0.056 0.000 0.901 350 L HN 0.207 nan 8.230 nan 0.000 0.433 351 L N -0.524 120.649 121.223 -0.082 0.000 2.046 351 L HA -0.220 4.121 4.340 0.001 0.000 0.208 351 L C 2.457 179.415 176.870 0.147 0.000 1.077 351 L CA 1.423 56.167 54.840 -0.159 0.000 0.747 351 L CB -0.541 41.280 42.059 -0.397 0.000 0.896 351 L HN 0.317 nan 8.230 nan 0.000 0.432 352 E N 0.010 120.280 120.200 0.117 0.000 2.106 352 E HA -0.236 4.114 4.350 0.001 0.000 0.192 352 E C 2.091 178.786 176.600 0.159 0.000 0.984 352 E CA 0.897 57.384 56.400 0.144 0.000 0.806 352 E CB -0.077 29.677 29.700 0.090 0.000 0.750 352 E HN 0.262 nan 8.360 nan 0.000 0.458 353 L N 0.292 121.605 121.223 0.150 0.000 2.056 353 L HA -0.127 4.213 4.340 0.001 0.000 0.207 353 L C 2.049 179.044 176.870 0.208 0.000 1.078 353 L CA 1.478 56.405 54.840 0.146 0.000 0.749 353 L CB -0.475 41.660 42.059 0.127 0.000 0.901 353 L HN 0.026 nan 8.230 nan 0.000 0.433 354 F N 0.840 120.862 119.950 0.120 0.000 2.091 354 F HA -0.270 4.258 4.527 0.001 0.000 0.299 354 F C 2.508 178.459 175.800 0.251 0.000 1.103 354 F CA 2.263 60.375 58.000 0.187 0.000 1.228 354 F CB -0.300 38.846 39.000 0.244 0.000 0.984 354 F HN 0.246 nan 8.300 nan 0.000 0.477 355 E N -0.637 119.805 120.200 0.404 0.000 2.077 355 E HA -0.261 4.089 4.350 0.001 0.000 0.193 355 E C 2.298 178.926 176.600 0.047 0.000 0.989 355 E CA 1.284 57.842 56.400 0.262 0.000 0.800 355 E CB -0.284 29.593 29.700 0.296 0.000 0.746 355 E HN 0.452 nan 8.360 nan 0.000 0.452 356 Q N 0.473 120.308 119.800 0.058 0.000 2.083 356 Q HA -0.181 4.160 4.340 0.001 0.000 0.198 356 Q C 1.791 177.773 176.000 -0.030 0.000 0.969 356 Q CA 1.051 56.860 55.803 0.009 0.000 0.838 356 Q CB 0.139 28.897 28.738 0.033 0.000 0.900 356 Q HN 0.044 nan 8.270 nan 0.000 0.436 357 K N 0.739 121.120 120.400 -0.033 0.000 2.002 357 K HA -0.096 4.224 4.320 0.001 0.000 0.209 357 K C 2.247 178.760 176.600 -0.146 0.000 1.048 357 K CA 0.817 57.066 56.287 -0.064 0.000 0.930 357 K CB -0.379 32.099 32.500 -0.037 0.000 0.714 357 K HN 0.290 nan 8.250 nan 0.000 0.438 358 I N 0.764 121.186 120.570 -0.245 0.000 2.226 358 I HA -0.172 3.998 4.170 0.001 0.000 0.245 358 I C 2.455 178.420 176.117 -0.253 0.000 1.100 358 I CA 1.528 62.641 61.300 -0.312 0.000 1.374 358 I CB -1.762 36.036 38.000 -0.337 0.000 1.057 358 I HN 0.210 nan 8.210 nan 0.000 0.413 359 G N 0.123 108.803 108.800 -0.199 0.000 2.446 359 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 359 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 359 G C 1.115 175.954 174.900 -0.102 0.000 1.168 359 G CA 0.415 45.417 45.100 -0.163 0.000 0.771 359 G HN 0.378 nan 8.290 nan 0.000 0.551 363 T N 2.344 116.929 114.554 0.051 0.000 2.720 363 T HA -0.143 4.207 4.350 0.001 0.000 0.268 363 T C 1.051 175.800 174.700 0.083 0.000 1.037 363 T CA 2.026 64.157 62.100 0.052 0.000 1.144 363 T CB -0.307 68.575 68.868 0.022 0.000 0.864 363 T HN 0.169 nan 8.240 nan 0.000 0.444 364 D N 0.707 121.173 120.400 0.109 0.000 2.310 364 D HA 0.014 4.654 4.640 0.001 0.000 0.212 364 D C 1.122 177.506 176.300 0.140 0.000 0.965 364 D CA 0.352 54.421 54.000 0.115 0.000 0.879 364 D CB -0.152 40.722 40.800 0.124 0.000 0.921 364 D HN 0.392 nan 8.370 nan 0.000 0.510 365 R N -0.464 120.164 120.500 0.213 0.000 3.951 365 R HA -0.210 4.130 4.340 0.001 0.000 0.352 365 R C -0.051 176.306 176.300 0.096 0.000 1.178 365 R CA 0.941 57.156 56.100 0.193 0.000 0.949 365 R CB -2.268 28.084 30.300 0.087 0.000 1.452 365 R HN 0.468 nan 8.270 nan 0.000 0.540 366 Q N -0.542 119.365 119.800 0.177 0.000 2.426 366 Q HA 0.653 4.993 4.340 0.001 0.000 0.278 366 Q C -1.268 174.852 176.000 0.199 0.000 1.007 366 Q CA -1.080 54.707 55.803 -0.026 0.000 0.850 366 Q CB 1.817 30.552 28.738 -0.006 0.000 1.427 366 Q HN 0.272 nan 8.270 nan 0.000 0.391 367 W N -0.578 120.735 121.300 0.022 0.000 3.064 367 W HA 0.612 5.272 4.660 0.001 0.000 0.328 367 W C -1.684 174.777 176.519 -0.097 0.000 1.210 367 W CA -0.304 57.022 57.345 -0.032 0.000 1.178 367 W CB 0.238 29.674 29.460 -0.039 0.000 1.416 367 W HN 0.834 nan 8.180 nan 0.000 0.568 368 T N -1.429 113.219 114.554 0.156 0.000 2.945 368 T HA 0.342 4.692 4.350 0.001 0.000 0.286 368 T C 0.660 175.415 174.700 0.093 0.000 1.025 368 T CA -0.460 61.657 62.100 0.029 0.000 1.039 368 T CB 2.280 71.160 68.868 0.020 0.000 1.068 368 T HN 0.866 nan 8.240 nan 0.000 0.497 369 K N 0.193 120.592 120.400 -0.003 0.000 2.063 369 K HA -0.153 4.167 4.320 0.001 0.000 0.208 369 K C 2.054 178.659 176.600 0.008 0.000 1.048 369 K CA 1.343 57.625 56.287 -0.007 0.000 0.928 369 K CB -0.097 32.379 32.500 -0.039 0.000 0.713 369 K HN 0.603 nan 8.250 nan 0.000 0.442 370 E N 1.042 121.256 120.200 0.024 0.000 2.085 370 E HA -0.224 4.126 4.350 0.001 0.000 0.194 370 E C 1.888 178.526 176.600 0.065 0.000 0.994 370 E CA 1.309 57.737 56.400 0.047 0.000 0.801 370 E CB -0.064 29.660 29.700 0.040 0.000 0.743 370 E HN 0.430 nan 8.360 nan 0.000 0.453 371 E N 0.103 120.343 120.200 0.066 0.000 2.070 371 E HA -0.186 4.164 4.350 0.001 0.000 0.197 371 E C 2.268 178.901 176.600 0.055 0.000 1.004 371 E CA 1.023 57.466 56.400 0.072 0.000 0.805 371 E CB -0.141 29.612 29.700 0.089 0.000 0.744 371 E HN 0.266 nan 8.360 nan 0.000 0.451 372 I N 0.237 120.809 120.570 0.003 0.000 2.252 372 I HA -0.236 3.934 4.170 0.001 0.000 0.245 372 I C 2.361 178.416 176.117 -0.104 0.000 1.102 372 I CA 0.586 61.831 61.300 -0.091 0.000 1.385 372 I CB -0.148 37.720 38.000 -0.221 0.000 1.064 372 I HN 0.007 nan 8.210 nan 0.000 0.414 373 V N 0.536 120.417 119.914 -0.055 0.000 2.332 373 V HA -0.284 3.836 4.120 0.001 0.000 0.248 373 V C 2.545 178.867 176.094 0.381 0.000 1.055 373 V CA 1.663 64.018 62.300 0.092 0.000 1.038 373 V CB -0.631 31.297 31.823 0.173 0.000 0.651 373 V HN 0.455 nan 8.190 nan 0.000 0.450 374 Q N -0.702 119.287 119.800 0.314 0.000 2.124 374 Q HA -0.150 4.190 4.340 0.001 0.000 0.202 374 Q C 2.243 178.454 176.000 0.351 0.000 0.977 374 Q CA 1.448 57.457 55.803 0.343 0.000 0.850 374 Q CB -0.521 28.327 28.738 0.184 0.000 0.901 374 Q HN 0.546 nan 8.270 nan 0.000 0.429 375 L N -0.498 120.905 121.223 0.301 0.000 2.046 375 L HA -0.161 4.179 4.340 0.001 0.000 0.208 375 L C 2.058 179.199 176.870 0.451 0.000 1.077 375 L CA 1.125 56.167 54.840 0.337 0.000 0.747 375 L CB -0.242 42.011 42.059 0.323 0.000 0.896 375 L HN 0.109 nan 8.230 nan 0.000 0.432 376 F N -0.445 119.601 119.950 0.160 0.000 2.202 376 F HA -0.227 4.300 4.527 0.001 0.000 0.301 376 F C 2.234 178.046 175.800 0.020 0.000 1.082 376 F CA 1.263 59.265 58.000 0.003 0.000 1.313 376 F CB -0.934 37.971 39.000 -0.158 0.000 1.024 376 F HN 0.013 nan 8.300 nan 0.000 0.495 377 F N -0.377 119.800 119.950 0.378 0.000 2.259 377 F HA -0.067 4.461 4.527 0.001 0.000 0.298 377 F C 1.579 177.483 175.800 0.173 0.000 1.088 377 F CA 0.281 58.460 58.000 0.298 0.000 1.358 377 F CB -0.282 38.858 39.000 0.234 0.000 1.040 377 F HN -0.253 nan 8.300 nan 0.000 0.505 381 P HA -0.121 nan 4.420 nan 0.000 0.215 381 P C 0.745 178.149 177.300 0.173 0.000 1.157 381 P CA 1.387 64.568 63.100 0.135 0.000 0.868 381 P CB 0.253 31.997 31.700 0.074 0.000 0.788 382 D N -2.052 118.429 120.400 0.134 0.000 2.349 382 D HA -0.004 4.636 4.640 0.001 0.000 0.224 382 D C 0.242 176.650 176.300 0.181 0.000 1.029 382 D CA 0.069 54.147 54.000 0.131 0.000 0.879 382 D CB -0.581 40.267 40.800 0.081 0.000 0.906 382 D HN 0.118 nan 8.370 nan 0.000 0.528 383 F N 1.748 121.712 119.950 0.024 0.000 2.506 383 F HA 0.383 4.910 4.527 0.001 0.000 0.371 383 F C 1.145 176.979 175.800 0.057 0.000 1.078 383 F CA 0.469 58.426 58.000 -0.072 0.000 1.195 383 F CB -0.031 38.807 39.000 -0.270 0.000 1.099 383 F HN 0.174 nan 8.300 nan 0.000 0.548 384 G N 0.000 108.550 108.800 -0.417 0.000 5.446 384 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 384 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 384 G CA 0.000 44.996 45.100 -0.174 0.000 0.502 384 G HN 0.000 nan 8.290 nan 0.000 0.925