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 1c3o_1_H DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PEAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPCDYA DATA SEQUENCE ITAIQKFLET DIPVFGISLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPGPH DAAPLFDHFI ELIEQYRKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.123 176.117 0.009 0.000 1.063 2 I CA 0.000 61.304 61.300 0.007 0.000 1.566 2 I CB 0.000 38.004 38.000 0.006 0.000 1.214 3 K N 5.371 125.777 120.400 0.011 0.000 2.356 3 K HA 0.522 4.843 4.320 0.002 0.000 0.243 3 K C -0.095 176.515 176.600 0.017 0.000 1.072 3 K CA -0.367 55.927 56.287 0.012 0.000 1.014 3 K CB 1.186 33.692 32.500 0.010 0.000 1.523 3 K HN 0.566 nan 8.250 nan 0.000 0.455 4 S N 1.313 117.026 115.700 0.022 0.000 2.580 4 S HA 0.470 4.941 4.470 0.002 0.000 0.266 4 S C -0.153 174.464 174.600 0.028 0.000 1.354 4 S CA -0.438 57.782 58.200 0.033 0.000 1.008 4 S CB 0.953 64.181 63.200 0.047 0.000 0.898 4 S HN 0.654 nan 8.310 nan 0.000 0.555 5 A N 0.902 123.742 122.820 0.034 0.000 2.589 5 A HA 0.716 5.037 4.320 0.002 0.000 0.296 5 A C -1.535 176.057 177.584 0.013 0.000 1.062 5 A CA -0.708 51.339 52.037 0.017 0.000 0.686 5 A CB 1.187 20.190 19.000 0.006 0.000 1.282 5 A HN 0.864 nan 8.150 nan 0.000 0.404 6 L N 1.153 122.367 121.223 -0.015 0.000 2.466 6 L HA 0.928 5.269 4.340 0.002 0.000 0.258 6 L C -1.981 174.858 176.870 -0.052 0.000 0.973 6 L CA -0.590 54.207 54.840 -0.072 0.000 0.826 6 L CB 2.059 44.049 42.059 -0.116 0.000 1.372 6 L HN 1.042 nan 8.230 nan 0.000 0.409 7 L N 4.834 126.034 121.223 -0.039 0.000 2.343 7 L HA 0.869 5.210 4.340 0.002 0.000 0.278 7 L C -1.571 175.348 176.870 0.083 0.000 0.996 7 L CA -0.257 54.601 54.840 0.030 0.000 0.831 7 L CB 1.811 43.892 42.059 0.037 0.000 1.232 7 L HN 0.511 nan 8.230 nan 0.000 0.413 8 V N 5.703 125.639 119.914 0.036 0.000 2.628 8 V HA 0.538 4.659 4.120 0.002 0.000 0.306 8 V C 0.132 176.260 176.094 0.058 0.000 1.045 8 V CA -0.581 61.739 62.300 0.034 0.000 0.905 8 V CB 1.806 33.623 31.823 -0.011 0.000 0.997 8 V HN 0.715 nan 8.190 nan 0.000 0.436 9 L N 1.719 122.988 121.223 0.077 0.000 2.331 9 L HA 0.496 4.837 4.340 0.002 0.000 0.268 9 L C 1.508 178.402 176.870 0.040 0.000 1.015 9 L CA -0.467 54.414 54.840 0.068 0.000 0.807 9 L CB 1.198 43.326 42.059 0.114 0.000 1.293 9 L HN 0.655 nan 8.230 nan 0.000 0.451 10 E N 0.754 120.978 120.200 0.040 0.000 2.068 10 E HA -0.305 4.046 4.350 0.002 0.000 0.207 10 E C 1.220 177.841 176.600 0.034 0.000 1.032 10 E CA 2.209 58.634 56.400 0.042 0.000 0.839 10 E CB -0.041 29.691 29.700 0.052 0.000 0.758 10 E HN 0.864 nan 8.360 nan 0.000 0.457 11 D N -0.937 119.484 120.400 0.035 0.000 2.389 11 D HA -0.104 4.537 4.640 0.002 0.000 0.221 11 D C 1.187 177.491 176.300 0.008 0.000 0.974 11 D CA 1.177 55.191 54.000 0.024 0.000 0.923 11 D CB -0.294 40.521 40.800 0.026 0.000 0.892 11 D HN 0.383 nan 8.370 nan 0.000 0.518 12 G N -1.189 107.614 108.800 0.005 0.000 2.141 12 G HA2 -0.242 3.719 3.960 0.002 0.000 0.242 12 G HA3 -0.242 3.719 3.960 0.002 0.000 0.242 12 G C 0.198 175.068 174.900 -0.050 0.000 0.982 12 G CA 0.231 45.323 45.100 -0.014 0.000 0.662 12 G HN 0.480 nan 8.290 nan 0.000 0.527 13 T N 1.757 116.277 114.554 -0.057 0.000 2.779 13 T HA 0.489 4.841 4.350 0.002 0.000 0.296 13 T C 0.460 174.984 174.700 -0.293 0.000 0.938 13 T CA 0.212 62.209 62.100 -0.171 0.000 1.119 13 T CB 1.162 69.951 68.868 -0.132 0.000 0.891 13 T HN 0.514 nan 8.240 nan 0.000 0.526 14 Q N 1.898 121.443 119.800 -0.425 0.000 2.226 14 Q HA 0.619 4.960 4.340 0.002 0.000 0.256 14 Q C -1.135 174.375 176.000 -0.817 0.000 0.962 14 Q CA -0.690 54.846 55.803 -0.445 0.000 0.887 14 Q CB 1.488 30.065 28.738 -0.269 0.000 1.282 14 Q HN 0.575 nan 8.270 nan 0.000 0.449 15 F N 0.800 120.592 119.950 -0.263 0.000 2.612 15 F HA 0.271 4.799 4.527 0.002 0.000 0.332 15 F C -0.238 175.371 175.800 -0.319 0.000 1.167 15 F CA -0.780 57.104 58.000 -0.193 0.000 0.970 15 F CB 1.202 40.130 39.000 -0.121 0.000 1.234 15 F HN 0.421 nan 8.300 nan 0.000 0.453 16 H N 1.941 121.066 119.070 0.091 0.000 2.580 16 H HA 0.684 5.241 4.556 0.002 0.000 0.322 16 H C 0.315 175.676 175.328 0.055 0.000 1.082 16 H CA -0.143 55.935 56.048 0.051 0.000 1.383 16 H CB 1.720 31.488 29.762 0.010 0.000 1.450 16 H HN 0.864 nan 8.280 nan 0.000 0.505 17 G N 1.588 110.453 108.800 0.110 0.000 2.911 17 G HA2 0.412 4.373 3.960 0.002 0.000 0.299 17 G HA3 0.412 4.373 3.960 0.002 0.000 0.299 17 G C -1.089 173.838 174.900 0.044 0.000 1.283 17 G CA -0.909 44.227 45.100 0.061 0.000 0.805 17 G HN 0.551 nan 8.290 nan 0.000 0.548 18 R N -0.600 119.911 120.500 0.018 0.000 2.637 18 R HA 0.709 5.050 4.340 0.002 0.000 0.291 18 R C -0.407 175.895 176.300 0.003 0.000 0.963 18 R CA -0.463 55.644 56.100 0.012 0.000 0.901 18 R CB 1.778 32.081 30.300 0.006 0.000 1.160 18 R HN 0.741 nan 8.270 nan 0.000 0.457 19 A N 4.597 127.420 122.820 0.006 0.000 2.362 19 A HA 0.331 4.652 4.320 0.002 0.000 0.276 19 A C 0.750 178.335 177.584 0.001 0.000 1.153 19 A CA -0.636 51.403 52.037 0.002 0.000 0.813 19 A CB -0.189 18.814 19.000 0.006 0.000 1.081 19 A HN 0.887 nan 8.150 nan 0.000 0.507 20 I N 0.213 120.782 120.570 -0.002 0.000 4.327 20 I HA 0.450 4.622 4.170 0.002 0.000 0.331 20 I C 0.785 176.909 176.117 0.011 0.000 1.348 20 I CA 0.179 61.479 61.300 0.000 0.000 1.152 20 I CB 0.316 38.309 38.000 -0.012 0.000 1.151 20 I HN 0.530 nan 8.210 nan 0.000 0.410 21 G N 1.083 109.890 108.800 0.011 0.000 3.135 21 G HA2 0.761 4.722 3.960 0.002 0.000 0.159 21 G HA3 0.761 4.722 3.960 0.002 0.000 0.159 21 G C -0.485 174.424 174.900 0.015 0.000 1.244 21 G CA -0.275 44.837 45.100 0.020 0.000 0.965 21 G HN 0.306 nan 8.290 nan 0.000 0.599 22 A N -0.801 122.027 122.820 0.014 0.000 2.406 22 A HA 0.560 4.881 4.320 0.002 0.000 0.243 22 A C 0.592 178.180 177.584 0.006 0.000 1.082 22 A CA 0.215 52.257 52.037 0.008 0.000 0.786 22 A CB -0.223 18.781 19.000 0.006 0.000 1.029 22 A HN 0.560 nan 8.150 nan 0.000 0.495 23 T N 0.694 115.251 114.554 0.005 0.000 2.897 23 T HA 0.612 4.963 4.350 0.002 0.000 0.294 23 T C 0.675 175.378 174.700 0.005 0.000 1.004 23 T CA 0.784 62.887 62.100 0.005 0.000 1.106 23 T CB 1.040 69.911 68.868 0.005 0.000 0.949 23 T HN 1.947 nan 8.240 nan 0.000 0.520 24 G N 1.395 110.199 108.800 0.006 0.000 2.302 24 G HA2 0.337 4.298 3.960 0.002 0.000 0.276 24 G HA3 0.337 4.298 3.960 0.002 0.000 0.276 24 G C -0.757 174.147 174.900 0.007 0.000 1.316 24 G CA -0.243 44.861 45.100 0.007 0.000 0.988 24 G HN 1.177 nan 8.290 nan 0.000 0.479 25 S N -0.832 114.873 115.700 0.008 0.000 2.570 25 S HA 0.995 5.466 4.470 0.002 0.000 0.286 25 S C -0.259 174.346 174.600 0.008 0.000 1.099 25 S CA 0.716 58.920 58.200 0.007 0.000 0.913 25 S CB 1.824 65.031 63.200 0.011 0.000 1.085 25 S HN 2.506 nan 8.310 nan 0.000 0.480 26 A N 1.783 124.603 122.820 -0.001 0.000 2.449 26 A HA 0.850 5.171 4.320 0.002 0.000 0.302 26 A C -1.263 176.308 177.584 -0.022 0.000 1.048 26 A CA -0.718 51.316 52.037 -0.005 0.000 0.708 26 A CB 1.756 20.747 19.000 -0.014 0.000 1.274 26 A HN 1.182 nan 8.150 nan 0.000 0.410 27 V N 0.707 120.607 119.914 -0.024 0.000 2.888 27 V HA 0.926 5.047 4.120 0.002 0.000 0.309 27 V C 0.485 176.441 176.094 -0.229 0.000 1.114 27 V CA 0.449 62.703 62.300 -0.077 0.000 0.940 27 V CB 1.733 33.575 31.823 0.031 0.000 1.021 27 V HN 2.030 nan 8.190 nan 0.000 0.426 28 G N 2.682 111.123 108.800 -0.597 0.000 2.333 28 G HA2 0.313 4.274 3.960 0.002 0.000 0.288 28 G HA3 0.313 4.274 3.960 0.002 0.000 0.288 28 G C -1.465 172.873 174.900 -0.937 0.000 1.286 28 G CA -0.628 43.794 45.100 -1.129 0.000 0.865 28 G HN 0.723 nan 8.290 nan 0.000 0.506 29 E N -0.220 119.613 120.200 -0.613 0.000 2.259 29 E HA 0.468 4.819 4.350 0.002 0.000 0.281 29 E C -0.240 176.264 176.600 -0.160 0.000 1.037 29 E CA -0.441 55.806 56.400 -0.254 0.000 0.854 29 E CB 1.176 30.861 29.700 -0.024 0.000 1.051 29 E HN 0.303 nan 8.360 nan 0.000 0.409 30 V N 5.933 125.769 119.914 -0.130 0.000 2.461 30 V HA 0.233 4.354 4.120 0.002 0.000 0.275 30 V C 0.294 176.327 176.094 -0.101 0.000 1.047 30 V CA -0.339 61.894 62.300 -0.113 0.000 0.955 30 V CB 0.784 32.551 31.823 -0.095 0.000 0.988 30 V HN 0.538 nan 8.190 nan 0.000 0.471 31 V N 2.951 122.774 119.914 -0.150 0.000 3.126 31 V HA 0.841 4.962 4.120 0.002 0.000 0.314 31 V C -0.868 175.118 176.094 -0.181 0.000 1.138 31 V CA -1.049 61.099 62.300 -0.253 0.000 1.034 31 V CB 2.112 33.599 31.823 -0.559 0.000 1.075 31 V HN 0.732 nan 8.190 nan 0.000 0.442 32 F N 0.856 120.672 119.950 -0.223 0.000 2.532 32 F HA 0.799 5.327 4.527 0.002 0.000 0.321 32 F C -0.843 174.928 175.800 -0.048 0.000 1.089 32 F CA -1.062 56.846 58.000 -0.153 0.000 0.926 32 F CB 1.748 40.654 39.000 -0.157 0.000 1.168 32 F HN 0.685 nan 8.300 nan 0.000 0.459 33 N N 1.929 120.744 118.700 0.192 0.000 2.346 33 N HA 0.178 4.919 4.740 0.002 0.000 0.289 33 N C 0.263 175.936 175.510 0.270 0.000 1.027 33 N CA -0.028 53.154 53.050 0.220 0.000 0.864 33 N CB 2.233 40.800 38.487 0.133 0.000 1.370 33 N HN 0.930 nan 8.380 nan 0.000 0.481 34 T N -0.798 113.942 114.554 0.310 0.000 3.148 34 T HA 0.098 4.449 4.350 0.002 0.000 0.253 34 T C 0.421 175.238 174.700 0.196 0.000 1.134 34 T CA -0.021 62.235 62.100 0.260 0.000 1.051 34 T CB -0.243 68.799 68.868 0.289 0.000 0.959 34 T HN 0.282 nan 8.240 nan 0.000 0.525 35 S N 1.856 117.663 115.700 0.179 0.000 2.525 35 S HA 0.248 4.719 4.470 0.002 0.000 0.285 35 S C 0.986 175.660 174.600 0.122 0.000 1.283 35 S CA -0.239 58.041 58.200 0.134 0.000 1.072 35 S CB 0.434 63.708 63.200 0.122 0.000 0.867 35 S HN 0.429 nan 8.310 nan 0.000 0.492 36 M N 1.986 121.614 119.600 0.047 0.000 2.502 36 M HA 0.047 4.528 4.480 0.002 0.000 0.243 36 M C 0.715 176.959 176.300 -0.093 0.000 1.130 36 M CA 0.285 55.530 55.300 -0.092 0.000 1.055 36 M CB -0.074 32.367 32.600 -0.266 0.000 1.457 36 M HN 0.775 nan 8.290 nan 0.000 0.488 37 T N -4.103 110.454 114.554 0.005 0.000 2.841 37 T HA 0.658 5.009 4.350 0.002 0.000 0.296 37 T C 0.554 175.262 174.700 0.014 0.000 1.166 37 T CA -0.094 62.015 62.100 0.016 0.000 1.007 37 T CB 1.895 70.743 68.868 -0.033 0.000 1.253 37 T HN 0.255 nan 8.240 nan 0.000 0.511 38 G N 0.596 109.343 108.800 -0.089 0.000 2.171 38 G HA2 -0.293 3.668 3.960 0.002 0.000 0.238 38 G HA3 -0.293 3.668 3.960 0.002 0.000 0.238 38 G C 0.341 175.158 174.900 -0.137 0.000 1.039 38 G CA 0.837 45.849 45.100 -0.147 0.000 0.759 38 G HN 1.420 nan 8.290 nan 0.000 0.501 39 Y N -1.491 118.787 120.300 -0.036 0.000 2.145 39 Y HA -0.092 4.459 4.550 0.002 0.000 0.286 39 Y C 2.566 178.420 175.900 -0.076 0.000 1.145 39 Y CA 1.943 60.014 58.100 -0.047 0.000 1.148 39 Y CB -0.796 37.642 38.460 -0.037 0.000 0.981 39 Y HN 0.437 nan 8.280 nan 0.000 0.507 40 Q N 0.804 120.334 119.800 -0.451 0.000 2.045 40 Q HA -0.279 4.062 4.340 0.002 0.000 0.206 40 Q C 1.908 177.821 176.000 -0.145 0.000 0.991 40 Q CA 2.529 58.161 55.803 -0.285 0.000 0.851 40 Q CB -0.146 28.310 28.738 -0.471 0.000 0.911 40 Q HN 0.654 nan 8.270 nan 0.000 0.418 41 E N 0.360 120.461 120.200 -0.164 0.000 2.118 41 E HA -0.177 4.174 4.350 0.002 0.000 0.195 41 E C 1.846 178.461 176.600 0.026 0.000 0.992 41 E CA 1.470 57.831 56.400 -0.065 0.000 0.804 41 E CB -0.118 29.538 29.700 -0.073 0.000 0.741 41 E HN 0.456 nan 8.360 nan 0.000 0.458 42 I N 0.064 120.652 120.570 0.030 0.000 2.163 42 I HA -0.255 3.916 4.170 0.002 0.000 0.240 42 I C 2.047 178.233 176.117 0.115 0.000 1.081 42 I CA 0.825 62.190 61.300 0.109 0.000 1.353 42 I CB -0.132 37.887 38.000 0.031 0.000 1.054 42 I HN 0.089 nan 8.210 nan 0.000 0.407 43 L N 0.212 121.462 121.223 0.045 0.000 2.013 43 L HA -0.244 4.097 4.340 0.002 0.000 0.212 43 L C 2.265 179.229 176.870 0.157 0.000 1.073 43 L CA 2.049 56.929 54.840 0.068 0.000 0.753 43 L CB -1.037 41.070 42.059 0.079 0.000 0.890 43 L HN 0.428 nan 8.230 nan 0.000 0.432 44 T N -3.871 110.772 114.554 0.148 0.000 3.380 44 T HA 0.005 4.356 4.350 0.002 0.000 0.250 44 T C 0.248 175.089 174.700 0.234 0.000 1.082 44 T CA -0.367 61.855 62.100 0.203 0.000 0.968 44 T CB -0.538 68.419 68.868 0.149 0.000 1.027 44 T HN 0.048 nan 8.240 nan 0.000 0.575 45 D N 2.256 122.809 120.400 0.255 0.000 2.347 45 D HA 0.273 4.914 4.640 0.002 0.000 0.235 45 D C -1.457 174.907 176.300 0.106 0.000 1.149 45 D CA -2.724 51.383 54.000 0.177 0.000 0.850 45 D CB 1.840 42.778 40.800 0.230 0.000 1.061 45 D HN -0.016 nan 8.370 nan 0.000 0.487 46 P HA -0.160 nan 4.420 nan 0.000 0.217 46 P C 1.019 178.237 177.300 -0.137 0.000 1.148 46 P CA 0.968 63.766 63.100 -0.504 0.000 0.834 46 P CB 0.080 31.441 31.700 -0.564 0.000 0.783 47 S N -2.106 113.523 115.700 -0.117 0.000 2.493 47 S HA -0.160 4.311 4.470 0.002 0.000 0.243 47 S C 1.095 175.609 174.600 -0.144 0.000 0.991 47 S CA 0.988 59.100 58.200 -0.146 0.000 0.957 47 S CB -1.090 61.968 63.200 -0.236 0.000 0.756 47 S HN 0.237 nan 8.310 nan 0.000 0.521 48 Y N 1.544 121.902 120.300 0.096 0.000 2.468 48 Y HA 0.372 4.923 4.550 0.002 0.000 0.268 48 Y C 1.301 177.281 175.900 0.133 0.000 1.177 48 Y CA -1.054 57.113 58.100 0.111 0.000 1.265 48 Y CB -0.315 38.200 38.460 0.093 0.000 1.103 48 Y HN 0.121 nan 8.280 nan 0.000 0.522 49 S N 1.495 117.355 115.700 0.267 0.000 2.558 49 S HA 0.018 4.490 4.470 0.002 0.000 0.293 49 S C 0.925 175.659 174.600 0.223 0.000 1.292 49 S CA -0.114 58.243 58.200 0.262 0.000 1.063 49 S CB 0.114 63.468 63.200 0.256 0.000 0.831 49 S HN 0.555 nan 8.310 nan 0.000 0.499 50 R N 1.089 121.709 120.500 0.200 0.000 3.878 50 R HA -0.141 4.200 4.340 0.002 0.000 0.330 50 R C -0.528 175.848 176.300 0.127 0.000 1.186 50 R CA 1.020 57.243 56.100 0.204 0.000 0.885 50 R CB -2.417 28.068 30.300 0.309 0.000 1.377 50 R HN 0.841 nan 8.270 nan 0.000 0.523 51 Q N -0.044 119.823 119.800 0.112 0.000 2.356 51 Q HA 0.582 4.923 4.340 0.002 0.000 0.270 51 Q C -0.347 175.648 176.000 -0.009 0.000 1.058 51 Q CA -0.818 55.020 55.803 0.058 0.000 0.802 51 Q CB 2.100 30.947 28.738 0.181 0.000 1.303 51 Q HN 0.118 nan 8.270 nan 0.000 0.444 52 I N 2.524 123.044 120.570 -0.084 0.000 2.304 52 I HA 0.197 4.368 4.170 0.002 0.000 0.291 52 I C -0.497 175.541 176.117 -0.132 0.000 1.018 52 I CA -0.632 60.605 61.300 -0.104 0.000 1.260 52 I CB 1.268 39.193 38.000 -0.125 0.000 1.390 52 I HN 0.242 nan 8.210 nan 0.000 0.475 53 V N 5.847 125.667 119.914 -0.157 0.000 2.385 53 V HA 0.240 4.361 4.120 0.002 0.000 0.269 53 V C 0.263 176.259 176.094 -0.163 0.000 1.043 53 V CA -0.305 61.865 62.300 -0.218 0.000 0.906 53 V CB 0.950 32.567 31.823 -0.342 0.000 0.995 53 V HN 0.699 nan 8.190 nan 0.000 0.467 54 T N 7.035 121.505 114.554 -0.140 0.000 2.758 54 T HA 0.608 4.959 4.350 0.002 0.000 0.285 54 T C -0.274 174.394 174.700 -0.052 0.000 0.981 54 T CA -0.329 61.705 62.100 -0.111 0.000 0.965 54 T CB 0.841 69.641 68.868 -0.115 0.000 0.927 54 T HN 0.341 nan 8.240 nan 0.000 0.448 55 L N 3.206 124.397 121.223 -0.054 0.000 2.295 55 L HA 0.332 4.673 4.340 0.002 0.000 0.285 55 L C 2.032 178.899 176.870 -0.006 0.000 1.035 55 L CA -0.773 54.069 54.840 0.004 0.000 0.806 55 L CB 1.495 43.564 42.059 0.016 0.000 1.214 55 L HN 0.813 nan 8.230 nan 0.000 0.426 56 T N -0.409 114.174 114.554 0.048 0.000 2.777 56 T HA -0.213 4.138 4.350 0.002 0.000 0.266 56 T C 0.685 175.398 174.700 0.022 0.000 1.040 56 T CA 0.733 62.838 62.100 0.009 0.000 1.141 56 T CB -0.314 68.577 68.868 0.039 0.000 0.868 56 T HN 0.351 nan 8.240 nan 0.000 0.444 57 Y N 5.416 125.706 120.300 -0.016 0.000 2.605 57 Y HA 0.231 4.782 4.550 0.001 0.000 0.336 57 Y C -1.544 174.315 175.900 -0.067 0.000 1.111 57 Y CA -3.132 54.957 58.100 -0.019 0.000 1.422 57 Y CB 0.640 39.117 38.460 0.028 0.000 1.193 57 Y HN 0.014 nan 8.280 nan 0.000 0.526 58 P HA -0.245 nan 4.420 nan 0.000 0.217 58 P C -0.234 176.628 177.300 -0.731 0.000 1.162 58 P CA 1.743 64.410 63.100 -0.722 0.000 0.901 58 P CB 0.016 31.247 31.700 -0.781 0.000 0.793 59 H N 0.116 118.718 119.070 -0.780 0.000 2.911 59 H HA 0.217 4.774 4.556 0.002 0.000 0.273 59 H C 0.272 175.561 175.328 -0.065 0.000 1.157 59 H CA -0.246 55.626 56.048 -0.292 0.000 1.402 59 H CB -0.064 29.635 29.762 -0.106 0.000 1.463 59 H HN 0.087 nan 8.280 nan 0.000 0.475 60 I N 1.474 122.004 120.570 -0.067 0.000 2.339 60 I HA 0.220 4.391 4.170 0.002 0.000 0.290 60 I C 1.219 177.039 176.117 -0.495 0.000 0.994 60 I CA -0.072 61.069 61.300 -0.266 0.000 1.191 60 I CB 1.382 39.226 38.000 -0.259 0.000 1.343 60 I HN 0.861 nan 8.210 nan 0.000 0.458 61 G N 5.211 113.453 108.800 -0.930 0.000 2.175 61 G HA2 -0.240 3.721 3.960 0.002 0.000 0.182 61 G HA3 -0.240 3.721 3.960 0.002 0.000 0.182 61 G C 0.784 175.616 174.900 -0.113 0.000 1.003 61 G CA -0.228 44.478 45.100 -0.656 0.000 0.666 61 G HN 0.501 nan 8.290 nan 0.000 0.506 62 N N 0.220 118.923 118.700 0.004 0.000 2.192 62 N HA -0.104 4.637 4.740 0.002 0.000 0.188 62 N C 2.213 177.784 175.510 0.101 0.000 1.013 62 N CA 2.100 55.193 53.050 0.071 0.000 0.863 62 N CB -0.162 38.393 38.487 0.114 0.000 0.990 62 N HN 1.163 nan 8.380 nan 0.000 0.430 63 V N -3.732 116.299 119.914 0.195 0.000 3.121 63 V HA 0.566 4.687 4.120 0.002 0.000 0.344 63 V C 1.186 177.340 176.094 0.099 0.000 1.390 63 V CA -0.015 62.355 62.300 0.116 0.000 1.177 63 V CB -0.240 31.614 31.823 0.053 0.000 1.163 63 V HN 0.280 nan 8.190 nan 0.000 0.484 64 G N 1.829 110.714 108.800 0.142 0.000 2.596 64 G HA2 -0.189 3.772 3.960 0.002 0.000 0.295 64 G HA3 -0.189 3.772 3.960 0.002 0.000 0.295 64 G C 0.241 175.170 174.900 0.047 0.000 1.240 64 G CA 1.353 46.503 45.100 0.083 0.000 0.985 64 G HN 1.919 nan 8.290 nan 0.000 0.555 65 T N -2.358 112.153 114.554 -0.071 0.000 2.792 65 T HA 0.679 5.030 4.350 0.002 0.000 0.303 65 T C -0.777 173.838 174.700 -0.142 0.000 1.310 65 T CA 0.195 62.169 62.100 -0.210 0.000 1.007 65 T CB 2.088 70.655 68.868 -0.502 0.000 1.335 65 T HN 2.394 nan 8.240 nan 0.000 0.504 66 N N -1.185 117.416 118.700 -0.166 0.000 2.745 66 N HA 0.366 5.107 4.740 0.002 0.000 0.256 66 N C -0.497 174.980 175.510 -0.056 0.000 1.268 66 N CA -0.773 52.226 53.050 -0.085 0.000 0.887 66 N CB 0.835 39.251 38.487 -0.118 0.000 1.575 66 N HN 0.356 nan 8.380 nan 0.000 0.496 67 D N 0.555 120.967 120.400 0.019 0.000 2.117 67 D HA -0.099 4.542 4.640 0.002 0.000 0.197 67 D C 1.833 178.146 176.300 0.022 0.000 0.987 67 D CA 2.037 56.072 54.000 0.059 0.000 0.829 67 D CB -0.570 40.281 40.800 0.086 0.000 0.961 67 D HN 0.713 nan 8.370 nan 0.000 0.460 68 A N 0.706 123.516 122.820 -0.017 0.000 2.076 68 A HA -0.158 4.163 4.320 0.002 0.000 0.220 68 A C 1.184 178.678 177.584 -0.150 0.000 1.160 68 A CA 1.312 53.317 52.037 -0.054 0.000 0.653 68 A CB -0.150 18.814 19.000 -0.060 0.000 0.801 68 A HN 0.012 nan 8.150 nan 0.000 0.455 69 D N 0.387 120.679 120.400 -0.180 0.000 2.336 69 D HA 0.114 4.755 4.640 0.002 0.000 0.228 69 D C -0.204 176.028 176.300 -0.115 0.000 1.120 69 D CA 0.111 53.986 54.000 -0.209 0.000 0.839 69 D CB 0.090 40.710 40.800 -0.300 0.000 0.932 69 D HN 0.563 nan 8.370 nan 0.000 0.509 70 E N 0.923 121.105 120.200 -0.030 0.000 2.167 70 E HA 0.094 4.445 4.350 0.002 0.000 0.284 70 E C 0.700 177.338 176.600 0.064 0.000 1.016 70 E CA -0.219 56.206 56.400 0.041 0.000 0.817 70 E CB 1.484 31.248 29.700 0.108 0.000 1.080 70 E HN -0.037 nan 8.360 nan 0.000 0.397 71 E N 1.016 121.256 120.200 0.067 0.000 2.435 71 E HA -0.013 4.338 4.350 0.002 0.000 0.195 71 E C 0.458 177.114 176.600 0.093 0.000 1.029 71 E CA 0.368 56.807 56.400 0.067 0.000 0.865 71 E CB 0.399 30.127 29.700 0.047 0.000 0.833 71 E HN 0.496 nan 8.360 nan 0.000 0.510 72 S N -1.816 113.972 115.700 0.146 0.000 2.672 72 S HA 0.212 4.683 4.470 0.002 0.000 0.271 72 S C 0.917 175.644 174.600 0.213 0.000 1.171 72 S CA -0.047 58.265 58.200 0.188 0.000 0.817 72 S CB 1.147 64.484 63.200 0.228 0.000 1.150 72 S HN -0.065 nan 8.310 nan 0.000 0.478 73 S N 0.112 115.945 115.700 0.221 0.000 2.423 73 S HA 0.038 4.509 4.470 0.002 0.000 0.231 73 S C 0.698 175.418 174.600 0.199 0.000 1.014 73 S CA 0.908 59.220 58.200 0.186 0.000 0.965 73 S CB -0.906 62.380 63.200 0.145 0.000 0.785 73 S HN 0.972 nan 8.310 nan 0.000 0.495 74 Q N -0.672 119.245 119.800 0.195 0.000 2.683 74 Q HA 0.694 5.035 4.340 0.002 0.000 0.302 74 Q C -1.533 174.508 176.000 0.069 0.000 1.042 74 Q CA -1.237 54.654 55.803 0.147 0.000 0.773 74 Q CB 1.629 30.372 28.738 0.009 0.000 1.508 74 Q HN -0.039 nan 8.270 nan 0.000 0.459 75 V N 2.383 122.298 119.914 0.002 0.000 2.405 75 V HA 0.040 4.161 4.120 0.002 0.000 0.264 75 V C 0.659 176.727 176.094 -0.043 0.000 1.048 75 V CA -0.049 62.249 62.300 -0.003 0.000 0.966 75 V CB -0.027 31.762 31.823 -0.055 0.000 1.015 75 V HN 0.747 nan 8.190 nan 0.000 0.477 76 H N 3.084 122.223 119.070 0.116 0.000 2.544 76 H HA 0.219 4.776 4.556 0.002 0.000 0.269 76 H C 1.340 176.750 175.328 0.136 0.000 0.970 76 H CA 0.665 56.792 56.048 0.132 0.000 1.219 76 H CB 0.572 30.423 29.762 0.149 0.000 1.421 76 H HN 0.681 nan 8.280 nan 0.000 0.555 77 A N 1.416 124.361 122.820 0.209 0.000 2.450 77 A HA 0.010 4.331 4.320 0.002 0.000 0.255 77 A C 1.439 179.068 177.584 0.076 0.000 1.096 77 A CA -0.263 51.856 52.037 0.136 0.000 0.778 77 A CB 0.719 19.738 19.000 0.030 0.000 1.031 77 A HN 0.181 nan 8.150 nan 0.000 0.494 78 Q N 1.551 121.392 119.800 0.068 0.000 2.112 78 Q HA 0.032 4.373 4.340 0.002 0.000 0.206 78 Q C 0.851 176.854 176.000 0.004 0.000 0.987 78 Q CA 2.088 57.912 55.803 0.036 0.000 0.858 78 Q CB -0.175 28.573 28.738 0.018 0.000 0.905 78 Q HN 1.069 nan 8.270 nan 0.000 0.420 79 G N -1.759 107.030 108.800 -0.019 0.000 2.608 79 G HA2 0.493 4.454 3.960 0.002 0.000 0.291 79 G HA3 0.493 4.454 3.960 0.002 0.000 0.291 79 G C -2.238 172.630 174.900 -0.054 0.000 1.425 79 G CA -0.555 44.525 45.100 -0.033 0.000 0.787 79 G HN 0.115 nan 8.290 nan 0.000 0.484 80 L N 0.466 121.656 121.223 -0.054 0.000 2.409 80 L HA 0.775 5.116 4.340 0.002 0.000 0.272 80 L C -1.054 175.765 176.870 -0.085 0.000 0.980 80 L CA -0.744 54.053 54.840 -0.071 0.000 0.826 80 L CB 2.166 44.197 42.059 -0.047 0.000 1.268 80 L HN 0.387 nan 8.230 nan 0.000 0.407 81 V N 6.737 126.584 119.914 -0.111 0.000 2.350 81 V HA 0.560 4.681 4.120 0.002 0.000 0.285 81 V C 0.041 176.054 176.094 -0.134 0.000 1.014 81 V CA -0.394 61.826 62.300 -0.133 0.000 0.831 81 V CB 1.117 32.832 31.823 -0.180 0.000 1.000 81 V HN 0.750 nan 8.190 nan 0.000 0.433 82 I N 1.875 122.368 120.570 -0.128 0.000 3.042 82 I HA 0.718 4.889 4.170 0.002 0.000 0.310 82 I C 0.813 176.841 176.117 -0.148 0.000 1.117 82 I CA -1.035 60.183 61.300 -0.138 0.000 1.003 82 I CB 2.498 40.417 38.000 -0.134 0.000 1.228 82 I HN 0.411 nan 8.210 nan 0.000 0.443 83 R N 2.168 122.559 120.500 -0.183 0.000 2.062 83 R HA 0.169 4.510 4.340 0.002 0.000 0.226 83 R C -0.329 175.858 176.300 -0.189 0.000 1.125 83 R CA 1.715 57.697 56.100 -0.196 0.000 0.966 83 R CB -0.142 30.004 30.300 -0.257 0.000 0.861 83 R HN 0.905 nan 8.270 nan 0.000 0.433 84 D N -1.233 119.033 120.400 -0.224 0.000 2.857 84 D HA 0.290 4.931 4.640 0.002 0.000 0.227 84 D C -1.933 174.323 176.300 -0.074 0.000 1.192 84 D CA -0.691 53.219 54.000 -0.150 0.000 0.857 84 D CB 1.376 42.053 40.800 -0.206 0.000 1.645 84 D HN 0.057 nan 8.370 nan 0.000 0.482 85 L N 4.540 125.743 121.223 -0.034 0.000 2.287 85 L HA 0.663 5.004 4.340 0.002 0.000 0.287 85 L C -2.421 174.457 176.870 0.014 0.000 1.022 85 L CA -1.593 53.228 54.840 -0.031 0.000 0.814 85 L CB 1.230 43.263 42.059 -0.043 0.000 1.217 85 L HN 0.265 nan 8.230 nan 0.000 0.420 86 P HA 0.045 nan 4.420 nan 0.000 0.271 86 P C 0.705 178.001 177.300 -0.006 0.000 1.218 86 P CA -0.432 62.672 63.100 0.007 0.000 0.780 86 P CB 0.892 32.574 31.700 -0.031 0.000 0.901 87 L N 2.229 123.447 121.223 -0.008 0.000 1.990 87 L HA -0.108 4.233 4.340 0.002 0.000 0.213 87 L C 1.462 178.331 176.870 -0.002 0.000 1.072 87 L CA 1.938 56.775 54.840 -0.003 0.000 0.755 87 L CB -0.976 41.080 42.059 -0.005 0.000 0.889 87 L HN 0.532 nan 8.230 nan 0.000 0.432 88 I N -5.053 115.514 120.570 -0.005 0.000 3.239 88 I HA 0.734 4.905 4.170 0.002 0.000 0.314 88 I C -0.617 175.502 176.117 0.003 0.000 1.126 88 I CA -1.188 60.114 61.300 0.003 0.000 0.973 88 I CB 2.021 40.025 38.000 0.007 0.000 1.252 88 I HN -0.195 nan 8.210 nan 0.000 0.463 89 A N 1.603 124.433 122.820 0.016 0.000 2.304 89 A HA 0.708 5.029 4.320 0.002 0.000 0.323 89 A C -0.411 177.190 177.584 0.029 0.000 1.195 89 A CA -0.474 51.578 52.037 0.025 0.000 0.826 89 A CB 1.152 20.171 19.000 0.032 0.000 1.184 89 A HN 0.634 nan 8.150 nan 0.000 0.496 90 S N 2.803 118.524 115.700 0.035 0.000 2.395 90 S HA 0.450 4.921 4.470 0.002 0.000 0.207 90 S C -0.968 173.668 174.600 0.059 0.000 1.454 90 S CA -0.642 57.585 58.200 0.044 0.000 1.211 90 S CB -0.408 62.814 63.200 0.037 0.000 1.093 90 S HN 0.783 nan 8.310 nan 0.000 0.472 91 N N 2.306 121.039 118.700 0.055 0.000 2.431 91 N HA 0.176 4.917 4.740 0.002 0.000 0.275 91 N C 0.304 175.829 175.510 0.025 0.000 1.091 91 N CA -0.526 52.552 53.050 0.046 0.000 0.922 91 N CB 1.062 39.530 38.487 -0.031 0.000 1.666 91 N HN 0.448 nan 8.380 nan 0.000 0.484 92 F N 2.856 122.829 119.950 0.038 0.000 2.546 92 F HA 0.208 4.736 4.527 0.002 0.000 0.298 92 F C 1.384 177.215 175.800 0.051 0.000 1.120 92 F CA 0.533 58.559 58.000 0.044 0.000 1.456 92 F CB 0.112 39.141 39.000 0.047 0.000 1.088 92 F HN 0.309 nan 8.300 nan 0.000 0.572 93 R N 0.359 120.363 120.500 -0.826 0.000 2.312 93 R HA 0.052 4.393 4.340 0.002 0.000 0.205 93 R C 0.204 176.342 176.300 -0.270 0.000 0.904 93 R CA -0.006 55.712 56.100 -0.637 0.000 1.052 93 R CB -0.477 29.405 30.300 -0.697 0.000 1.014 93 R HN 0.207 nan 8.270 nan 0.000 0.503 94 N N 1.435 120.029 118.700 -0.178 0.000 2.483 94 N HA -0.063 4.678 4.740 0.002 0.000 0.264 94 N C 0.708 176.198 175.510 -0.033 0.000 1.197 94 N CA 0.595 53.595 53.050 -0.082 0.000 0.927 94 N CB 1.086 39.553 38.487 -0.033 0.000 1.065 94 N HN 0.077 nan 8.380 nan 0.000 0.461 95 T N 0.065 114.611 114.554 -0.013 0.000 2.959 95 T HA 0.224 4.575 4.350 0.002 0.000 0.254 95 T C 0.157 174.891 174.700 0.056 0.000 1.003 95 T CA -0.330 61.786 62.100 0.026 0.000 0.950 95 T CB -0.005 68.886 68.868 0.038 0.000 1.090 95 T HN 0.605 nan 8.240 nan 0.000 0.503 96 E N 2.017 122.254 120.200 0.061 0.000 2.481 96 E HA 0.168 4.519 4.350 0.002 0.000 0.301 96 E C -1.575 175.081 176.600 0.093 0.000 0.948 96 E CA -0.749 55.711 56.400 0.100 0.000 0.804 96 E CB 1.393 31.199 29.700 0.177 0.000 1.265 96 E HN 0.406 nan 8.360 nan 0.000 0.406 97 D N 3.862 124.311 120.400 0.082 0.000 2.443 97 D HA -0.110 4.531 4.640 0.002 0.000 0.234 97 D C 1.063 177.424 176.300 0.102 0.000 1.172 97 D CA -0.232 53.809 54.000 0.069 0.000 0.878 97 D CB 1.243 42.074 40.800 0.052 0.000 1.204 97 D HN 0.439 nan 8.370 nan 0.000 0.453 98 L N 2.371 123.632 121.223 0.063 0.000 2.046 98 L HA -0.186 4.155 4.340 0.002 0.000 0.208 98 L C 2.575 179.518 176.870 0.122 0.000 1.077 98 L CA 1.927 56.811 54.840 0.073 0.000 0.747 98 L CB -0.921 41.112 42.059 -0.044 0.000 0.896 98 L HN 0.625 nan 8.230 nan 0.000 0.432 99 S N -1.315 114.429 115.700 0.072 0.000 2.356 99 S HA -0.190 4.281 4.470 0.002 0.000 0.223 99 S C 2.087 176.744 174.600 0.096 0.000 1.032 99 S CA 1.629 59.869 58.200 0.067 0.000 1.005 99 S CB -0.372 62.849 63.200 0.036 0.000 0.867 99 S HN 0.674 nan 8.310 nan 0.000 0.449 100 S N 0.088 115.851 115.700 0.106 0.000 2.370 100 S HA -0.126 4.345 4.470 0.002 0.000 0.226 100 S C 1.562 176.248 174.600 0.142 0.000 1.033 100 S CA 1.499 59.761 58.200 0.103 0.000 1.011 100 S CB -0.733 62.523 63.200 0.092 0.000 0.852 100 S HN 0.718 nan 8.310 nan 0.000 0.457 101 Y N 2.274 122.617 120.300 0.071 0.000 2.128 101 Y HA -0.149 4.402 4.550 0.002 0.000 0.284 101 Y C 1.975 177.959 175.900 0.141 0.000 1.154 101 Y CA 1.386 59.555 58.100 0.115 0.000 1.149 101 Y CB -0.397 38.112 38.460 0.083 0.000 0.976 101 Y HN 0.136 nan 8.280 nan 0.000 0.505 102 L N -0.103 121.261 121.223 0.235 0.000 2.046 102 L HA -0.258 4.083 4.340 0.002 0.000 0.208 102 L C 2.441 179.348 176.870 0.060 0.000 1.077 102 L CA 1.778 56.699 54.840 0.135 0.000 0.747 102 L CB -0.549 41.579 42.059 0.115 0.000 0.896 102 L HN 0.180 nan 8.230 nan 0.000 0.432 103 K N -0.134 120.297 120.400 0.051 0.000 2.026 103 K HA -0.235 4.086 4.320 0.002 0.000 0.208 103 K C 2.179 178.769 176.600 -0.016 0.000 1.048 103 K CA 1.526 57.824 56.287 0.018 0.000 0.929 103 K CB -0.228 32.285 32.500 0.020 0.000 0.713 103 K HN 0.172 nan 8.250 nan 0.000 0.439 104 R N 0.681 121.161 120.500 -0.033 0.000 2.096 104 R HA -0.192 4.149 4.340 0.002 0.000 0.240 104 R C 1.630 177.799 176.300 -0.219 0.000 1.139 104 R CA 1.768 57.798 56.100 -0.116 0.000 0.952 104 R CB -0.261 29.960 30.300 -0.131 0.000 0.854 104 R HN 0.392 nan 8.270 nan 0.000 0.436 105 H N 0.322 119.257 119.070 -0.225 0.000 2.533 105 H HA 0.079 4.636 4.556 0.002 0.000 0.271 105 H C -0.055 175.206 175.328 -0.112 0.000 1.000 105 H CA 0.149 56.076 56.048 -0.201 0.000 1.149 105 H CB 0.032 29.624 29.762 -0.283 0.000 1.375 105 H HN 0.342 nan 8.280 nan 0.000 0.582 106 N N 1.228 119.922 118.700 -0.010 0.000 2.696 106 N HA -0.168 4.574 4.740 0.002 0.000 0.256 106 N C -0.845 174.675 175.510 0.017 0.000 1.031 106 N CA 0.503 53.550 53.050 -0.005 0.000 0.730 106 N CB -0.988 37.485 38.487 -0.023 0.000 0.894 106 N HN 0.329 nan 8.380 nan 0.000 0.544 107 I N 0.676 121.264 120.570 0.030 0.000 2.404 107 I HA 0.278 4.449 4.170 0.002 0.000 0.293 107 I C 0.878 177.007 176.117 0.019 0.000 0.992 107 I CA -0.748 60.570 61.300 0.030 0.000 1.149 107 I CB 1.817 39.844 38.000 0.045 0.000 1.315 107 I HN -0.245 nan 8.210 nan 0.000 0.446 108 V N 5.683 125.603 119.914 0.009 0.000 2.427 108 V HA 0.599 4.720 4.120 0.002 0.000 0.268 108 V C 0.451 176.541 176.094 -0.007 0.000 1.046 108 V CA -0.070 62.231 62.300 0.001 0.000 0.970 108 V CB 0.932 32.754 31.823 -0.002 0.000 1.001 108 V HN 0.922 nan 8.190 nan 0.000 0.476 109 A N 6.469 129.284 122.820 -0.008 0.000 2.547 109 A HA 0.815 5.136 4.320 0.002 0.000 0.297 109 A C -1.141 176.429 177.584 -0.024 0.000 1.056 109 A CA -0.441 51.584 52.037 -0.021 0.000 0.688 109 A CB 1.525 20.516 19.000 -0.015 0.000 1.282 109 A HN 0.747 nan 8.150 nan 0.000 0.400 110 I N 1.273 121.820 120.570 -0.039 0.000 2.646 110 I HA 0.822 4.994 4.170 0.002 0.000 0.299 110 I C -0.018 176.067 176.117 -0.053 0.000 1.036 110 I CA -0.658 60.620 61.300 -0.037 0.000 1.074 110 I CB 2.022 40.000 38.000 -0.036 0.000 1.258 110 I HN 0.975 nan 8.210 nan 0.000 0.430 111 A N 3.750 126.545 122.820 -0.043 0.000 2.443 111 A HA 0.644 4.965 4.320 0.002 0.000 0.278 111 A C -0.571 176.988 177.584 -0.042 0.000 1.252 111 A CA -0.212 51.791 52.037 -0.058 0.000 0.816 111 A CB 0.918 19.885 19.000 -0.056 0.000 1.369 111 A HN 0.795 nan 8.150 nan 0.000 0.446 112 D N -1.562 118.805 120.400 -0.056 0.000 2.907 112 D HA -0.161 4.480 4.640 0.002 0.000 0.226 112 D C -0.183 176.107 176.300 -0.016 0.000 1.141 112 D CA 1.712 55.689 54.000 -0.038 0.000 0.779 112 D CB -1.993 38.798 40.800 -0.016 0.000 1.095 112 D HN 0.865 nan 8.370 nan 0.000 0.430 113 I N -3.422 117.128 120.570 -0.034 0.000 2.797 113 I HA 0.477 4.648 4.170 0.002 0.000 0.307 113 I C 0.383 176.483 176.117 -0.029 0.000 1.033 113 I CA -0.859 60.446 61.300 0.007 0.000 1.071 113 I CB 1.371 39.380 38.000 0.015 0.000 1.255 113 I HN -0.314 nan 8.210 nan 0.000 0.445 114 D N 3.186 123.613 120.400 0.044 0.000 2.541 114 D HA 0.007 4.648 4.640 0.002 0.000 0.231 114 D C 1.364 177.623 176.300 -0.070 0.000 1.163 114 D CA 0.463 54.469 54.000 0.010 0.000 1.077 114 D CB 0.344 41.193 40.800 0.082 0.000 1.110 114 D HN 0.834 nan 8.370 nan 0.000 0.499 115 T N 0.285 114.751 114.554 -0.146 0.000 2.822 115 T HA -0.262 4.089 4.350 0.002 0.000 0.270 115 T C 1.852 176.431 174.700 -0.201 0.000 1.064 115 T CA 0.972 62.948 62.100 -0.207 0.000 1.131 115 T CB 0.036 68.790 68.868 -0.189 0.000 0.858 115 T HN 0.335 nan 8.240 nan 0.000 0.483 116 R N 1.508 121.915 120.500 -0.155 0.000 2.075 116 R HA 0.073 4.415 4.340 0.002 0.000 0.226 116 R C 2.603 178.817 176.300 -0.144 0.000 1.114 116 R CA 1.272 57.275 56.100 -0.161 0.000 0.972 116 R CB -0.247 29.979 30.300 -0.124 0.000 0.869 116 R HN 0.477 nan 8.270 nan 0.000 0.437 117 K N 0.460 120.820 120.400 -0.067 0.000 2.057 117 K HA -0.174 4.147 4.320 0.002 0.000 0.207 117 K C 2.034 178.640 176.600 0.009 0.000 1.049 117 K CA 1.500 57.789 56.287 0.004 0.000 0.931 117 K CB -0.182 32.383 32.500 0.109 0.000 0.714 117 K HN 0.230 nan 8.250 nan 0.000 0.440 118 L N 1.384 122.566 121.223 -0.067 0.000 2.056 118 L HA -0.112 4.229 4.340 0.002 0.000 0.207 118 L C 2.030 178.787 176.870 -0.189 0.000 1.078 118 L CA 2.017 56.756 54.840 -0.168 0.000 0.749 118 L CB -0.911 40.817 42.059 -0.551 0.000 0.901 118 L HN 0.145 nan 8.230 nan 0.000 0.433 119 T N -0.079 114.289 114.554 -0.311 0.000 2.684 119 T HA -0.195 4.156 4.350 0.002 0.000 0.267 119 T C 1.983 176.366 174.700 -0.528 0.000 1.036 119 T CA 1.857 63.597 62.100 -0.601 0.000 1.148 119 T CB -0.214 68.194 68.868 -0.767 0.000 0.863 119 T HN 0.381 nan 8.240 nan 0.000 0.436 120 R N 0.202 120.507 120.500 -0.325 0.000 2.096 120 R HA -0.023 4.318 4.340 0.002 0.000 0.235 120 R C 2.340 178.568 176.300 -0.120 0.000 1.127 120 R CA 0.855 56.826 56.100 -0.215 0.000 0.968 120 R CB -0.567 29.650 30.300 -0.138 0.000 0.861 120 R HN 0.231 nan 8.270 nan 0.000 0.440 121 L N 1.317 122.497 121.223 -0.072 0.000 1.976 121 L HA -0.144 4.197 4.340 0.002 0.000 0.209 121 L C 2.006 178.884 176.870 0.014 0.000 1.071 121 L CA 1.674 56.514 54.840 0.001 0.000 0.746 121 L CB -0.733 41.363 42.059 0.062 0.000 0.890 121 L HN 0.119 nan 8.230 nan 0.000 0.432 122 L N -0.500 120.727 121.223 0.006 0.000 2.042 122 L HA -0.227 4.114 4.340 0.002 0.000 0.210 122 L C 2.813 179.730 176.870 0.077 0.000 1.076 122 L CA 1.713 56.602 54.840 0.081 0.000 0.749 122 L CB -0.673 41.497 42.059 0.185 0.000 0.893 122 L HN 0.367 nan 8.230 nan 0.000 0.432 123 R N -0.031 120.422 120.500 -0.079 0.000 2.092 123 R HA -0.151 4.190 4.340 0.002 0.000 0.231 123 R C 2.022 178.408 176.300 0.144 0.000 1.119 123 R CA 1.251 57.269 56.100 -0.137 0.000 0.970 123 R CB 0.051 30.153 30.300 -0.330 0.000 0.864 123 R HN 0.308 nan 8.270 nan 0.000 0.440 124 E N 0.531 120.772 120.200 0.068 0.000 2.086 124 E HA -0.071 4.280 4.350 0.002 0.000 0.190 124 E C 1.624 178.282 176.600 0.097 0.000 0.975 124 E CA 1.144 57.593 56.400 0.082 0.000 0.813 124 E CB 0.175 29.896 29.700 0.034 0.000 0.768 124 E HN 0.235 nan 8.360 nan 0.000 0.457 125 K N -0.711 119.744 120.400 0.091 0.000 2.334 125 K HA 0.208 4.529 4.320 0.002 0.000 0.195 125 K C 0.431 177.095 176.600 0.106 0.000 1.045 125 K CA 0.563 56.901 56.287 0.084 0.000 1.004 125 K CB 1.057 33.595 32.500 0.062 0.000 0.837 125 K HN 0.202 nan 8.250 nan 0.000 0.510 126 G N 0.275 109.167 108.800 0.154 0.000 2.555 126 G HA2 0.066 4.027 3.960 0.002 0.000 0.686 126 G HA3 0.066 4.027 3.960 0.002 0.000 0.686 126 G C -0.611 174.372 174.900 0.138 0.000 1.275 126 G CA -0.831 44.372 45.100 0.172 0.000 0.871 126 G HN 0.276 nan 8.290 nan 0.000 0.603 127 A N 0.086 122.983 122.820 0.128 0.000 2.536 127 A HA 0.552 4.873 4.320 0.002 0.000 0.234 127 A C 0.652 178.271 177.584 0.059 0.000 1.076 127 A CA 1.350 53.435 52.037 0.081 0.000 0.769 127 A CB 0.308 19.337 19.000 0.048 0.000 1.020 127 A HN 1.029 nan 8.150 nan 0.000 0.508 128 Q N 0.228 120.051 119.800 0.038 0.000 2.353 128 Q HA 0.230 4.571 4.340 0.002 0.000 0.275 128 Q C -1.318 174.678 176.000 -0.007 0.000 1.029 128 Q CA -1.007 54.817 55.803 0.034 0.000 0.848 128 Q CB 1.782 30.546 28.738 0.043 0.000 1.390 128 Q HN 0.853 nan 8.270 nan 0.000 0.401 129 N N 0.107 118.808 118.700 0.001 0.000 2.503 129 N HA 0.616 5.357 4.740 0.002 0.000 0.267 129 N C -0.267 175.186 175.510 -0.095 0.000 1.214 129 N CA 0.264 53.249 53.050 -0.108 0.000 0.959 129 N CB 1.374 39.877 38.487 0.027 0.000 1.142 129 N HN 0.751 nan 8.380 nan 0.000 0.455 130 G N -1.398 107.298 108.800 -0.174 0.000 2.649 130 G HA2 0.502 4.464 3.960 0.002 0.000 0.290 130 G HA3 0.502 4.464 3.960 0.002 0.000 0.290 130 G C -1.702 173.136 174.900 -0.103 0.000 1.426 130 G CA -0.417 44.631 45.100 -0.087 0.000 0.794 130 G HN 0.691 nan 8.290 nan 0.000 0.483 131 C N 0.318 119.588 119.300 -0.049 0.000 2.698 131 C HA 0.835 5.296 4.460 0.002 0.000 0.309 131 C C -0.705 174.268 174.990 -0.029 0.000 1.186 131 C CA -0.730 58.264 59.018 -0.040 0.000 1.474 131 C CB -0.010 27.723 27.740 -0.012 0.000 2.020 131 C HN 0.657 nan 8.230 nan 0.000 0.474 132 I N 5.038 125.589 120.570 -0.031 0.000 2.493 132 I HA 0.564 4.735 4.170 0.002 0.000 0.298 132 I C -0.463 175.646 176.117 -0.014 0.000 0.998 132 I CA -0.586 60.698 61.300 -0.026 0.000 1.137 132 I CB 1.695 39.675 38.000 -0.033 0.000 1.310 132 I HN 0.518 nan 8.210 nan 0.000 0.445 133 I N 4.875 125.438 120.570 -0.012 0.000 2.468 133 I HA 0.457 4.628 4.170 0.002 0.000 0.284 133 I C -0.356 175.761 176.117 0.001 0.000 1.038 133 I CA -0.333 60.966 61.300 -0.003 0.000 1.083 133 I CB 1.815 39.815 38.000 0.001 0.000 1.223 133 I HN 0.628 nan 8.210 nan 0.000 0.443 134 A N 4.948 127.770 122.820 0.003 0.000 2.271 134 A HA 0.966 5.287 4.320 0.002 0.000 0.317 134 A C 0.018 177.607 177.584 0.009 0.000 1.245 134 A CA -0.249 51.792 52.037 0.006 0.000 0.857 134 A CB 1.013 20.015 19.000 0.003 0.000 1.175 134 A HN 0.873 nan 8.150 nan 0.000 0.512 135 G N 0.591 109.398 108.800 0.012 0.000 2.342 135 G HA2 0.379 4.340 3.960 0.002 0.000 0.297 135 G HA3 0.379 4.340 3.960 0.002 0.000 0.297 135 G C -0.259 174.650 174.900 0.015 0.000 1.313 135 G CA -0.200 44.907 45.100 0.012 0.000 0.830 135 G HN 0.332 nan 8.290 nan 0.000 0.506 136 D N -0.307 120.100 120.400 0.013 0.000 2.133 136 D HA -0.093 4.548 4.640 0.002 0.000 0.195 136 D C 0.657 176.967 176.300 0.016 0.000 0.997 136 D CA 1.543 55.550 54.000 0.013 0.000 0.840 136 D CB 0.197 41.003 40.800 0.010 0.000 0.947 136 D HN 0.325 nan 8.370 nan 0.000 0.452 137 N N -0.007 118.703 118.700 0.018 0.000 2.716 137 N HA 0.159 4.900 4.740 0.002 0.000 0.245 137 N C -2.729 172.797 175.510 0.026 0.000 1.495 137 N CA -0.760 52.303 53.050 0.022 0.000 0.759 137 N CB 1.834 40.331 38.487 0.017 0.000 1.261 137 N HN -0.115 nan 8.380 nan 0.000 0.515 138 P HA -0.049 nan 4.420 nan 0.000 0.260 138 P C -0.633 176.687 177.300 0.034 0.000 1.172 138 P CA 0.299 63.417 63.100 0.030 0.000 0.760 138 P CB 0.536 32.254 31.700 0.031 0.000 0.773 139 D N 2.384 122.798 120.400 0.024 0.000 2.347 139 D HA 0.338 4.979 4.640 0.002 0.000 0.235 139 D C 1.160 177.472 176.300 0.020 0.000 1.149 139 D CA -0.439 53.575 54.000 0.023 0.000 0.850 139 D CB 1.023 41.834 40.800 0.018 0.000 1.061 139 D HN 0.264 nan 8.370 nan 0.000 0.487 140 A N 4.493 127.329 122.820 0.027 0.000 1.851 140 A HA -0.085 4.236 4.320 0.002 0.000 0.216 140 A C 2.181 179.772 177.584 0.011 0.000 1.195 140 A CA 2.100 54.148 52.037 0.018 0.000 0.622 140 A CB -1.080 17.942 19.000 0.036 0.000 0.831 140 A HN 0.696 nan 8.150 nan 0.000 0.444 141 A N -0.608 122.220 122.820 0.015 0.000 1.884 141 A HA -0.162 4.159 4.320 0.002 0.000 0.219 141 A C 2.175 179.768 177.584 0.014 0.000 1.197 141 A CA 2.080 54.125 52.037 0.013 0.000 0.637 141 A CB -0.816 18.191 19.000 0.013 0.000 0.827 141 A HN 0.815 nan 8.150 nan 0.000 0.450 142 L N -0.316 120.916 121.223 0.015 0.000 2.042 142 L HA -0.096 4.245 4.340 0.002 0.000 0.210 142 L C 2.699 179.579 176.870 0.018 0.000 1.076 142 L CA 2.324 57.174 54.840 0.017 0.000 0.749 142 L CB -0.993 41.076 42.059 0.016 0.000 0.893 142 L HN 0.379 nan 8.230 nan 0.000 0.432 143 A N -0.848 121.979 122.820 0.012 0.000 1.933 143 A HA -0.193 4.128 4.320 0.002 0.000 0.218 143 A C 2.217 179.808 177.584 0.013 0.000 1.175 143 A CA 1.842 53.885 52.037 0.009 0.000 0.628 143 A CB -0.948 18.051 19.000 -0.002 0.000 0.814 143 A HN 0.482 nan 8.150 nan 0.000 0.444 144 L N 0.122 121.353 121.223 0.012 0.000 2.093 144 L HA -0.102 4.239 4.340 0.002 0.000 0.208 144 L C 2.169 179.055 176.870 0.027 0.000 1.085 144 L CA 2.530 57.380 54.840 0.016 0.000 0.755 144 L CB -0.728 41.338 42.059 0.011 0.000 0.904 144 L HN 0.600 nan 8.230 nan 0.000 0.435 145 E N -0.168 120.048 120.200 0.026 0.000 2.023 145 E HA -0.269 4.082 4.350 0.002 0.000 0.196 145 E C 2.097 178.724 176.600 0.046 0.000 1.003 145 E CA 1.634 58.053 56.400 0.032 0.000 0.809 145 E CB -0.063 29.653 29.700 0.027 0.000 0.755 145 E HN 0.522 nan 8.360 nan 0.000 0.449 146 K N 0.212 120.639 120.400 0.045 0.000 2.074 146 K HA -0.199 4.122 4.320 0.002 0.000 0.209 146 K C 2.236 178.888 176.600 0.085 0.000 1.048 146 K CA 1.160 57.485 56.287 0.062 0.000 0.926 146 K CB -0.290 32.239 32.500 0.049 0.000 0.713 146 K HN 0.163 nan 8.250 nan 0.000 0.444 147 A N 1.790 124.645 122.820 0.058 0.000 1.873 147 A HA -0.219 4.103 4.320 0.002 0.000 0.218 147 A C 2.183 179.828 177.584 0.101 0.000 1.193 147 A CA 1.720 53.790 52.037 0.055 0.000 0.629 147 A CB -0.515 18.502 19.000 0.028 0.000 0.826 147 A HN 0.228 nan 8.150 nan 0.000 0.447 148 R N -0.926 119.624 120.500 0.085 0.000 2.115 148 R HA 0.008 4.349 4.340 0.002 0.000 0.230 148 R C 2.394 178.758 176.300 0.107 0.000 1.111 148 R CA 1.028 57.181 56.100 0.088 0.000 0.976 148 R CB -0.365 29.970 30.300 0.058 0.000 0.870 148 R HN 0.528 nan 8.270 nan 0.000 0.445 149 A N 0.808 123.691 122.820 0.105 0.000 1.972 149 A HA -0.145 4.177 4.320 0.002 0.000 0.219 149 A C 0.758 178.416 177.584 0.123 0.000 1.169 149 A CA 0.300 52.392 52.037 0.093 0.000 0.635 149 A CB -0.562 18.485 19.000 0.079 0.000 0.810 149 A HN 0.347 nan 8.150 nan 0.000 0.446 150 F N 1.734 121.698 119.950 0.024 0.000 2.612 150 F HA 0.120 4.649 4.527 0.002 0.000 0.389 150 F C -0.930 174.888 175.800 0.031 0.000 1.055 150 F CA -1.455 56.562 58.000 0.029 0.000 1.232 150 F CB 0.667 39.687 39.000 0.032 0.000 1.044 150 F HN 0.053 nan 8.300 nan 0.000 0.560 151 P HA 0.049 nan 4.420 nan 0.000 0.216 151 P C 0.156 177.196 177.300 -0.433 0.000 1.150 151 P CA 1.590 64.412 63.100 -0.462 0.000 0.837 151 P CB -0.285 31.152 31.700 -0.439 0.000 0.786 152 G N -0.970 107.322 108.800 -0.845 0.000 3.055 152 G HA2 -0.122 3.839 3.960 0.002 0.000 0.686 152 G HA3 -0.122 3.839 3.960 0.002 0.000 0.686 152 G C -0.036 174.853 174.900 -0.019 0.000 1.087 152 G CA -0.623 44.432 45.100 -0.076 0.000 0.779 152 G HN 0.075 nan 8.290 nan 0.000 0.599 153 L N 1.728 123.102 121.223 0.250 0.000 2.191 153 L HA 0.035 4.376 4.340 0.002 0.000 0.212 153 L C 1.874 178.918 176.870 0.290 0.000 1.103 153 L CA 1.286 56.288 54.840 0.270 0.000 0.769 153 L CB -0.791 41.484 42.059 0.360 0.000 0.908 153 L HN 0.752 nan 8.230 nan 0.000 0.438 154 N N -0.184 118.670 118.700 0.258 0.000 2.440 154 N HA 0.187 4.928 4.740 0.002 0.000 0.265 154 N C 1.142 176.731 175.510 0.131 0.000 1.239 154 N CA 0.666 53.887 53.050 0.285 0.000 0.909 154 N CB 0.163 38.762 38.487 0.187 0.000 1.066 154 N HN 0.353 nan 8.380 nan 0.000 0.474 155 G N 3.402 112.250 108.800 0.080 0.000 2.176 155 G HA2 -0.301 3.660 3.960 0.002 0.000 0.253 155 G HA3 -0.301 3.660 3.960 0.002 0.000 0.253 155 G C 0.152 175.029 174.900 -0.037 0.000 0.979 155 G CA 0.169 45.261 45.100 -0.013 0.000 0.641 155 G HN 0.620 nan 8.290 nan 0.000 0.530 156 M N 2.033 121.624 119.600 -0.014 0.000 2.077 156 M HA 0.451 4.932 4.480 0.002 0.000 0.348 156 M C -0.445 175.836 176.300 -0.033 0.000 1.252 156 M CA -0.650 54.640 55.300 -0.016 0.000 1.096 156 M CB 0.620 33.224 32.600 0.006 0.000 1.568 156 M HN 0.081 nan 8.290 nan 0.000 0.456 157 D N 5.151 125.534 120.400 -0.028 0.000 2.339 157 D HA 0.139 4.781 4.640 0.002 0.000 0.256 157 D C 0.218 176.536 176.300 0.030 0.000 1.214 157 D CA 0.155 54.147 54.000 -0.014 0.000 0.877 157 D CB 0.737 41.556 40.800 0.031 0.000 1.111 157 D HN 0.807 nan 8.370 nan 0.000 0.478 158 L N 3.224 124.467 121.223 0.034 0.000 2.609 158 L HA 0.185 4.526 4.340 0.002 0.000 0.230 158 L C 2.291 179.218 176.870 0.095 0.000 1.087 158 L CA 0.114 54.998 54.840 0.073 0.000 0.874 158 L CB -0.001 42.112 42.059 0.091 0.000 1.114 158 L HN 0.432 nan 8.230 nan 0.000 0.488 159 A N 1.842 124.717 122.820 0.092 0.000 1.940 159 A HA -0.244 4.077 4.320 0.002 0.000 0.219 159 A C 2.236 179.945 177.584 0.208 0.000 1.176 159 A CA 2.130 54.269 52.037 0.169 0.000 0.631 159 A CB -0.399 18.700 19.000 0.165 0.000 0.814 159 A HN 0.523 nan 8.150 nan 0.000 0.446 160 K N -0.757 119.746 120.400 0.172 0.000 2.439 160 K HA -0.040 4.281 4.320 0.002 0.000 0.197 160 K C 0.888 177.533 176.600 0.075 0.000 1.041 160 K CA 1.295 57.637 56.287 0.092 0.000 0.970 160 K CB 0.017 32.517 32.500 -0.000 0.000 0.773 160 K HN 0.403 nan 8.250 nan 0.000 0.479 161 E N 1.090 121.348 120.200 0.096 0.000 2.400 161 E HA -0.043 4.308 4.350 0.002 0.000 0.195 161 E C 1.945 178.619 176.600 0.124 0.000 1.012 161 E CA 1.063 57.520 56.400 0.096 0.000 0.875 161 E CB 0.784 30.543 29.700 0.098 0.000 0.859 161 E HN 0.405 nan 8.360 nan 0.000 0.498 162 V N -2.003 117.993 119.914 0.137 0.000 3.645 162 V HA 0.182 4.304 4.120 0.002 0.000 0.275 162 V C 1.228 177.406 176.094 0.139 0.000 1.356 162 V CA -0.019 62.373 62.300 0.154 0.000 1.051 162 V CB 0.351 32.241 31.823 0.112 0.000 0.828 162 V HN -0.052 nan 8.190 nan 0.000 0.441 163 T N 1.638 116.274 114.554 0.137 0.000 2.795 163 T HA 0.188 4.539 4.350 0.002 0.000 0.314 163 T C 0.446 175.221 174.700 0.125 0.000 1.069 163 T CA 1.028 63.208 62.100 0.133 0.000 1.071 163 T CB 0.781 69.738 68.868 0.148 0.000 0.988 163 T HN 0.679 nan 8.240 nan 0.000 0.543 164 T N 2.006 116.646 114.554 0.143 0.000 2.919 164 T HA 0.447 4.798 4.350 0.002 0.000 0.302 164 T C 1.328 176.098 174.700 0.117 0.000 1.031 164 T CA -0.049 62.149 62.100 0.162 0.000 1.127 164 T CB 0.181 69.240 68.868 0.317 0.000 0.952 164 T HN 0.739 nan 8.240 nan 0.000 0.540 165 A N 4.577 127.453 122.820 0.092 0.000 1.835 165 A HA 0.072 4.393 4.320 0.002 0.000 0.215 165 A C 0.906 178.535 177.584 0.075 0.000 1.199 165 A CA 1.200 53.277 52.037 0.067 0.000 0.615 165 A CB -0.486 18.542 19.000 0.048 0.000 0.838 165 A HN 0.913 nan 8.150 nan 0.000 0.444 166 E N -1.180 119.077 120.200 0.095 0.000 2.259 166 E HA 0.641 4.992 4.350 0.002 0.000 0.257 166 E C -0.318 176.389 176.600 0.177 0.000 0.998 166 E CA -0.603 55.860 56.400 0.104 0.000 0.866 166 E CB 1.084 30.835 29.700 0.086 0.000 1.220 166 E HN 0.417 nan 8.360 nan 0.000 0.415 167 A N 0.619 123.522 122.820 0.139 0.000 2.286 167 A HA 0.584 4.905 4.320 0.002 0.000 0.286 167 A C -1.083 176.657 177.584 0.260 0.000 1.097 167 A CA -0.209 51.906 52.037 0.129 0.000 0.821 167 A CB -0.002 19.009 19.000 0.018 0.000 1.076 167 A HN 0.637 nan 8.150 nan 0.000 0.490 168 Y N -1.683 118.648 120.300 0.052 0.000 2.689 168 Y HA 0.717 5.268 4.550 0.002 0.000 0.333 168 Y C -0.405 175.560 175.900 0.109 0.000 1.208 168 Y CA -0.933 57.212 58.100 0.075 0.000 1.055 168 Y CB 0.736 39.247 38.460 0.085 0.000 1.304 168 Y HN 0.561 nan 8.280 nan 0.000 0.455 169 S N 1.745 117.600 115.700 0.258 0.000 2.451 169 S HA 0.421 4.892 4.470 0.002 0.000 0.301 169 S C -1.697 173.082 174.600 0.300 0.000 1.116 169 S CA -0.472 57.840 58.200 0.186 0.000 1.093 169 S CB 0.449 63.723 63.200 0.123 0.000 1.017 169 S HN 0.704 nan 8.310 nan 0.000 0.482 170 W N 4.809 126.162 121.300 0.088 0.000 2.471 170 W HA 0.381 5.042 4.660 0.002 0.000 0.318 170 W C -0.083 176.474 176.519 0.062 0.000 1.034 170 W CA -0.669 56.739 57.345 0.105 0.000 1.224 170 W CB 1.562 31.076 29.460 0.090 0.000 1.335 170 W HN 0.807 nan 8.180 nan 0.000 0.452 171 T N 0.774 115.273 114.554 -0.093 0.000 3.275 171 T HA 0.121 4.472 4.350 0.002 0.000 0.298 171 T C -0.051 174.617 174.700 -0.054 0.000 0.988 171 T CA -0.171 61.934 62.100 0.008 0.000 0.936 171 T CB 0.362 69.221 68.868 -0.015 0.000 1.159 171 T HN 0.498 nan 8.240 nan 0.000 0.519 172 Q N 0.760 120.422 119.800 -0.230 0.000 2.241 172 Q HA 0.619 4.960 4.340 0.002 0.000 0.254 172 Q C 0.299 176.461 176.000 0.270 0.000 0.917 172 Q CA -0.583 55.172 55.803 -0.081 0.000 0.919 172 Q CB 1.263 29.805 28.738 -0.328 0.000 1.237 172 Q HN 0.502 nan 8.270 nan 0.000 0.434 173 G N 1.592 110.482 108.800 0.150 0.000 2.531 173 G HA2 0.304 4.265 3.960 0.002 0.000 0.281 173 G HA3 0.304 4.265 3.960 0.002 0.000 0.281 173 G C -0.683 174.314 174.900 0.161 0.000 1.382 173 G CA -0.530 44.656 45.100 0.142 0.000 1.045 173 G HN 0.604 nan 8.290 nan 0.000 0.533 174 S N -1.058 114.709 115.700 0.111 0.000 2.617 174 S HA 0.284 4.755 4.470 0.002 0.000 0.269 174 S C -0.479 174.231 174.600 0.182 0.000 1.292 174 S CA -0.502 57.784 58.200 0.143 0.000 1.010 174 S CB 0.832 64.084 63.200 0.086 0.000 0.944 174 S HN 0.462 nan 8.310 nan 0.000 0.536 175 W N 2.584 123.907 121.300 0.038 0.000 2.079 175 W HA 0.380 5.041 4.660 0.001 0.000 0.354 175 W C 0.189 176.731 176.519 0.039 0.000 1.302 175 W CA 0.177 57.545 57.345 0.040 0.000 1.281 175 W CB 0.359 29.844 29.460 0.042 0.000 1.165 175 W HN 0.606 nan 8.180 nan 0.000 0.603 176 T N 3.322 117.341 114.554 -0.892 0.000 2.956 176 T HA 0.201 4.552 4.350 0.002 0.000 0.312 176 T C -0.016 173.664 174.700 -1.701 0.000 1.151 176 T CA -0.827 60.688 62.100 -0.976 0.000 1.024 176 T CB 1.385 70.001 68.868 -0.420 0.000 1.140 176 T HN 0.630 nan 8.240 nan 0.000 0.473 177 L N 2.646 123.074 121.223 -1.325 0.000 2.081 177 L HA 0.002 4.343 4.340 0.002 0.000 0.212 177 L C 2.342 178.984 176.870 -0.380 0.000 1.080 177 L CA 2.407 56.790 54.840 -0.762 0.000 0.754 177 L CB -1.225 40.728 42.059 -0.177 0.000 0.893 177 L HN 0.978 nan 8.230 nan 0.000 0.433 178 T N -1.331 113.021 114.554 -0.337 0.000 2.770 178 T HA 0.015 4.366 4.350 0.002 0.000 0.258 178 T C 1.543 176.137 174.700 -0.178 0.000 1.039 178 T CA 1.083 63.072 62.100 -0.186 0.000 1.143 178 T CB -0.740 68.040 68.868 -0.146 0.000 0.866 178 T HN 0.490 nan 8.240 nan 0.000 0.428 179 G N 0.076 108.728 108.800 -0.246 0.000 2.838 179 G HA2 0.445 4.406 3.960 0.002 0.000 0.210 179 G HA3 0.445 4.406 3.960 0.002 0.000 0.210 179 G C 0.902 175.676 174.900 -0.211 0.000 1.153 179 G CA 0.395 45.384 45.100 -0.185 0.000 0.778 179 G HN 0.825 nan 8.290 nan 0.000 0.539 180 G N 0.012 108.553 108.800 -0.432 0.000 2.569 180 G HA2 -0.261 3.700 3.960 0.002 0.000 0.259 180 G HA3 -0.261 3.700 3.960 0.002 0.000 0.259 180 G C -0.085 174.755 174.900 -0.099 0.000 1.263 180 G CA -0.187 44.736 45.100 -0.294 0.000 0.928 180 G HN 0.587 nan 8.290 nan 0.000 0.572 181 L N 3.114 124.449 121.223 0.186 0.000 2.315 181 L HA 0.352 4.693 4.340 0.002 0.000 0.283 181 L C -1.111 175.801 176.870 0.071 0.000 1.089 181 L CA -1.441 53.508 54.840 0.182 0.000 0.833 181 L CB 0.901 43.086 42.059 0.210 0.000 1.170 181 L HN 0.517 nan 8.230 nan 0.000 0.442 182 P HA 0.084 nan 4.420 nan 0.000 0.272 182 P C -0.328 176.968 177.300 -0.006 0.000 1.223 182 P CA -0.425 62.678 63.100 0.006 0.000 0.784 182 P CB 0.767 32.470 31.700 0.005 0.000 0.923 183 E N 0.209 120.396 120.200 -0.022 0.000 2.436 183 E HA 0.212 4.563 4.350 0.002 0.000 0.262 183 E C 0.135 176.699 176.600 -0.060 0.000 1.063 183 E CA -0.150 56.226 56.400 -0.040 0.000 0.944 183 E CB 0.526 30.204 29.700 -0.036 0.000 0.950 183 E HN 0.539 nan 8.360 nan 0.000 0.444 184 A N 3.705 126.467 122.820 -0.096 0.000 2.450 184 A HA 0.061 4.382 4.320 0.002 0.000 0.255 184 A C 0.004 177.539 177.584 -0.082 0.000 1.096 184 A CA -0.053 51.908 52.037 -0.127 0.000 0.778 184 A CB 0.207 19.084 19.000 -0.206 0.000 1.031 184 A HN 0.438 nan 8.150 nan 0.000 0.494 185 K N 2.336 122.698 120.400 -0.064 0.000 2.412 185 K HA 0.070 4.391 4.320 0.002 0.000 0.281 185 K C -0.151 176.424 176.600 -0.041 0.000 1.027 185 K CA 0.102 56.364 56.287 -0.042 0.000 0.989 185 K CB 0.535 33.019 32.500 -0.027 0.000 0.935 185 K HN 0.587 nan 8.250 nan 0.000 0.475 186 K N 2.046 122.424 120.400 -0.038 0.000 2.436 186 K HA -0.080 4.241 4.320 0.002 0.000 0.275 186 K C 1.117 177.698 176.600 -0.032 0.000 0.999 186 K CA 0.296 56.562 56.287 -0.035 0.000 0.980 186 K CB 0.398 32.878 32.500 -0.033 0.000 0.919 186 K HN 0.493 nan 8.250 nan 0.000 0.484 187 E N 1.629 121.811 120.200 -0.029 0.000 2.097 187 E HA -0.246 4.105 4.350 0.002 0.000 0.196 187 E C 1.070 177.648 176.600 -0.036 0.000 1.000 187 E CA 1.646 58.030 56.400 -0.027 0.000 0.804 187 E CB 0.098 29.779 29.700 -0.030 0.000 0.740 187 E HN 0.694 nan 8.360 nan 0.000 0.454 188 D N -0.019 120.358 120.400 -0.038 0.000 2.350 188 D HA -0.176 4.465 4.640 0.002 0.000 0.216 188 D C 1.279 177.549 176.300 -0.050 0.000 0.968 188 D CA 0.691 54.666 54.000 -0.041 0.000 0.894 188 D CB -0.137 40.642 40.800 -0.035 0.000 0.909 188 D HN 0.293 nan 8.370 nan 0.000 0.520 189 E N 0.154 120.323 120.200 -0.051 0.000 2.051 189 E HA 0.068 4.419 4.350 0.002 0.000 0.189 189 E C 0.642 177.190 176.600 -0.086 0.000 0.979 189 E CA 0.098 56.462 56.400 -0.060 0.000 0.803 189 E CB 0.200 29.871 29.700 -0.049 0.000 0.761 189 E HN 0.287 nan 8.360 nan 0.000 0.451 190 L N 2.666 123.840 121.223 -0.082 0.000 2.410 190 L HA 0.036 4.377 4.340 0.002 0.000 0.273 190 L C -1.552 175.209 176.870 -0.183 0.000 1.144 190 L CA -1.263 53.507 54.840 -0.118 0.000 0.863 190 L CB 0.315 42.343 42.059 -0.052 0.000 1.140 190 L HN 0.028 nan 8.230 nan 0.000 0.463 191 P HA -0.084 nan 4.420 nan 0.000 0.214 191 P C -0.117 176.915 177.300 -0.447 0.000 1.162 191 P CA 1.190 63.970 63.100 -0.534 0.000 0.874 191 P CB 0.163 31.302 31.700 -0.936 0.000 0.784 192 F N -2.010 117.952 119.950 0.019 0.000 2.483 192 F HA 0.422 4.950 4.527 0.002 0.000 0.329 192 F C 0.974 176.832 175.800 0.096 0.000 1.064 192 F CA -1.143 56.880 58.000 0.038 0.000 0.986 192 F CB 0.653 39.642 39.000 -0.017 0.000 1.218 192 F HN -0.126 nan 8.300 nan 0.000 0.484 193 H N 1.354 120.546 119.070 0.203 0.000 2.541 193 H HA 0.639 5.196 4.556 0.002 0.000 0.316 193 H C -1.617 173.773 175.328 0.103 0.000 1.043 193 H CA -0.598 55.519 56.048 0.115 0.000 1.232 193 H CB 1.391 31.203 29.762 0.085 0.000 1.406 193 H HN 0.469 nan 8.280 nan 0.000 0.469 194 V N 6.005 125.820 119.914 -0.166 0.000 2.680 194 V HA 0.196 4.317 4.120 0.002 0.000 0.309 194 V C -0.311 175.557 176.094 -0.376 0.000 1.052 194 V CA -0.834 61.340 62.300 -0.211 0.000 0.908 194 V CB 2.038 33.866 31.823 0.008 0.000 1.001 194 V HN 0.520 nan 8.190 nan 0.000 0.431 195 V N 3.625 123.352 119.914 -0.312 0.000 2.370 195 V HA 0.777 4.898 4.120 0.002 0.000 0.279 195 V C 0.310 176.343 176.094 -0.102 0.000 1.029 195 V CA -0.338 61.803 62.300 -0.264 0.000 0.870 195 V CB 1.335 32.994 31.823 -0.274 0.000 0.984 195 V HN 0.992 nan 8.190 nan 0.000 0.451 196 A N 4.587 127.345 122.820 -0.103 0.000 2.330 196 A HA 0.738 5.059 4.320 0.002 0.000 0.313 196 A C -1.150 176.308 177.584 -0.210 0.000 1.124 196 A CA -0.516 51.519 52.037 -0.002 0.000 0.774 196 A CB 0.609 19.717 19.000 0.179 0.000 1.198 196 A HN 0.705 nan 8.150 nan 0.000 0.465 197 Y N 1.718 121.797 120.300 -0.368 0.000 2.531 197 Y HA 0.180 4.731 4.550 0.002 0.000 0.347 197 Y C 0.638 176.010 175.900 -0.880 0.000 1.024 197 Y CA 0.445 58.156 58.100 -0.649 0.000 1.306 197 Y CB 0.793 38.681 38.460 -0.953 0.000 1.149 197 Y HN 0.754 nan 8.280 nan 0.000 0.527 198 D N 3.731 123.866 120.400 -0.441 0.000 2.435 198 D HA 0.032 4.674 4.640 0.002 0.000 0.230 198 D C -0.318 175.865 176.300 -0.194 0.000 1.215 198 D CA 0.004 53.843 54.000 -0.268 0.000 0.947 198 D CB -0.164 40.596 40.800 -0.068 0.000 1.048 198 D HN 0.279 nan 8.370 nan 0.000 0.512 199 F N 1.939 121.930 119.950 0.067 0.000 2.731 199 F HA 0.338 4.866 4.527 0.002 0.000 0.304 199 F C 1.818 177.631 175.800 0.021 0.000 1.133 199 F CA -0.098 57.932 58.000 0.049 0.000 1.380 199 F CB 0.002 38.991 39.000 -0.018 0.000 1.079 199 F HN 0.563 nan 8.300 nan 0.000 0.550 200 G N 0.359 109.234 108.800 0.125 0.000 2.629 200 G HA2 0.136 4.097 3.960 0.002 0.000 0.154 200 G HA3 0.136 4.097 3.960 0.002 0.000 0.154 200 G C -0.016 174.892 174.900 0.014 0.000 1.077 200 G CA -0.588 44.535 45.100 0.038 0.000 0.831 200 G HN 0.531 nan 8.290 nan 0.000 0.495 201 A N 0.465 123.298 122.820 0.023 0.000 2.488 201 A HA 0.583 4.904 4.320 0.002 0.000 0.249 201 A C 0.816 178.394 177.584 -0.011 0.000 1.083 201 A CA 0.415 52.466 52.037 0.024 0.000 0.768 201 A CB 0.332 19.340 19.000 0.013 0.000 1.017 201 A HN 0.516 nan 8.150 nan 0.000 0.496 202 K N 1.891 122.293 120.400 0.002 0.000 2.368 202 K HA 0.110 4.431 4.320 0.002 0.000 0.282 202 K C 1.098 177.638 176.600 -0.099 0.000 1.035 202 K CA -0.243 56.034 56.287 -0.017 0.000 0.973 202 K CB 0.749 33.265 32.500 0.027 0.000 0.957 202 K HN 0.736 nan 8.250 nan 0.000 0.474 203 R N 1.858 122.290 120.500 -0.113 0.000 2.096 203 R HA -0.263 4.078 4.340 0.002 0.000 0.240 203 R C 1.714 177.874 176.300 -0.233 0.000 1.139 203 R CA 1.985 57.931 56.100 -0.258 0.000 0.952 203 R CB -0.487 29.795 30.300 -0.030 0.000 0.854 203 R HN 0.610 nan 8.270 nan 0.000 0.436 204 N N 0.742 119.395 118.700 -0.079 0.000 2.184 204 N HA -0.158 4.583 4.740 0.002 0.000 0.190 204 N C 1.638 177.087 175.510 -0.102 0.000 1.011 204 N CA 1.157 54.176 53.050 -0.052 0.000 0.867 204 N CB -0.097 38.385 38.487 -0.007 0.000 0.993 204 N HN 0.217 nan 8.380 nan 0.000 0.433 205 I N -0.153 120.361 120.570 -0.094 0.000 2.252 205 I HA -0.251 3.920 4.170 0.002 0.000 0.245 205 I C 1.755 177.714 176.117 -0.264 0.000 1.102 205 I CA 0.752 62.001 61.300 -0.086 0.000 1.385 205 I CB -0.199 37.783 38.000 -0.031 0.000 1.064 205 I HN 0.199 nan 8.210 nan 0.000 0.414 206 L N 0.058 121.047 121.223 -0.391 0.000 2.017 206 L HA -0.195 4.146 4.340 0.002 0.000 0.208 206 L C 2.737 179.420 176.870 -0.312 0.000 1.073 206 L CA 1.437 55.946 54.840 -0.551 0.000 0.745 206 L CB -0.763 40.528 42.059 -1.279 0.000 0.894 206 L HN 0.145 nan 8.230 nan 0.000 0.432 207 R N -0.126 120.264 120.500 -0.185 0.000 2.083 207 R HA -0.144 4.197 4.340 0.002 0.000 0.237 207 R C 2.329 178.600 176.300 -0.048 0.000 1.137 207 R CA 1.591 57.745 56.100 0.091 0.000 0.951 207 R CB -0.313 30.083 30.300 0.160 0.000 0.851 207 R HN 0.294 nan 8.270 nan 0.000 0.434 208 M N 0.196 119.670 119.600 -0.211 0.000 2.460 208 M HA -0.127 4.354 4.480 0.002 0.000 0.263 208 M C 1.870 177.914 176.300 -0.427 0.000 1.071 208 M CA 1.152 56.218 55.300 -0.389 0.000 1.096 208 M CB 0.027 32.212 32.600 -0.692 0.000 1.408 208 M HN 0.208 nan 8.290 nan 0.000 0.463 209 L N -1.104 119.944 121.223 -0.292 0.000 2.068 209 L HA -0.121 4.220 4.340 0.002 0.000 0.204 209 L C 2.323 179.176 176.870 -0.028 0.000 1.076 209 L CA 0.600 55.359 54.840 -0.135 0.000 0.753 209 L CB -0.332 41.683 42.059 -0.073 0.000 0.910 209 L HN 0.062 nan 8.230 nan 0.000 0.439 210 V N -0.090 119.833 119.914 0.016 0.000 2.287 210 V HA -0.336 3.785 4.120 0.002 0.000 0.248 210 V C 2.051 178.154 176.094 0.014 0.000 1.053 210 V CA 1.981 64.320 62.300 0.064 0.000 1.027 210 V CB -0.595 31.321 31.823 0.155 0.000 0.646 210 V HN 0.448 nan 8.190 nan 0.000 0.447 211 D N -0.086 120.305 120.400 -0.015 0.000 2.239 211 D HA -0.189 4.452 4.640 0.002 0.000 0.202 211 D C 2.156 178.438 176.300 -0.030 0.000 0.993 211 D CA 1.300 55.279 54.000 -0.034 0.000 0.874 211 D CB -0.248 40.509 40.800 -0.071 0.000 0.922 211 D HN 0.395 nan 8.370 nan 0.000 0.464 212 R N -0.992 119.494 120.500 -0.023 0.000 2.426 212 R HA 0.297 4.638 4.340 0.002 0.000 0.263 212 R C 0.905 177.253 176.300 0.080 0.000 0.961 212 R CA 0.402 56.523 56.100 0.034 0.000 1.086 212 R CB 0.559 30.892 30.300 0.056 0.000 1.186 212 R HN 0.101 nan 8.270 nan 0.000 0.537 213 G N 0.312 109.110 108.800 -0.003 0.000 2.142 213 G HA2 -0.249 3.713 3.960 0.002 0.000 0.225 213 G HA3 -0.249 3.713 3.960 0.002 0.000 0.225 213 G C -0.147 174.695 174.900 -0.095 0.000 1.015 213 G CA -0.302 44.719 45.100 -0.132 0.000 0.716 213 G HN 0.337 nan 8.290 nan 0.000 0.508 214 C N 0.141 119.476 119.300 0.059 0.000 2.379 214 C HA 0.776 5.237 4.460 0.002 0.000 0.323 214 C C 0.740 175.797 174.990 0.111 0.000 1.262 214 C CA -1.088 58.007 59.018 0.129 0.000 1.581 214 C CB 1.216 29.041 27.740 0.141 0.000 2.221 214 C HN 0.717 nan 8.230 nan 0.000 0.497 215 R N 2.807 123.391 120.500 0.141 0.000 2.404 215 R HA 0.781 5.123 4.340 0.002 0.000 0.291 215 R C -1.328 175.116 176.300 0.240 0.000 1.025 215 R CA -0.256 55.946 56.100 0.171 0.000 0.991 215 R CB 0.484 30.875 30.300 0.151 0.000 1.053 215 R HN 0.791 nan 8.270 nan 0.000 0.479 216 L N 2.046 123.406 121.223 0.228 0.000 2.354 216 L HA 0.515 4.856 4.340 0.002 0.000 0.264 216 L C -0.590 176.378 176.870 0.164 0.000 1.008 216 L CA -1.038 53.907 54.840 0.176 0.000 0.819 216 L CB 2.518 44.636 42.059 0.098 0.000 1.339 216 L HN 0.603 nan 8.230 nan 0.000 0.420 217 T N 2.934 117.540 114.554 0.086 0.000 2.842 217 T HA 0.503 4.854 4.350 0.002 0.000 0.308 217 T C -0.281 174.310 174.700 -0.182 0.000 1.041 217 T CA -0.362 61.752 62.100 0.023 0.000 0.964 217 T CB 0.588 69.565 68.868 0.183 0.000 0.972 217 T HN 0.134 nan 8.240 nan 0.000 0.460 218 I N 4.782 125.107 120.570 -0.409 0.000 2.371 218 I HA 0.356 4.528 4.170 0.002 0.000 0.290 218 I C 0.481 176.344 176.117 -0.423 0.000 1.028 218 I CA -1.337 59.634 61.300 -0.549 0.000 1.345 218 I CB 0.405 37.750 38.000 -1.092 0.000 1.407 218 I HN 0.369 nan 8.210 nan 0.000 0.501 219 V N 5.436 125.131 119.914 -0.364 0.000 2.604 219 V HA 0.696 4.817 4.120 0.002 0.000 0.305 219 V C -2.638 173.295 176.094 -0.270 0.000 1.043 219 V CA -2.505 59.600 62.300 -0.325 0.000 0.888 219 V CB 1.588 33.116 31.823 -0.491 0.000 0.995 219 V HN 0.489 nan 8.190 nan 0.000 0.429 220 P HA 0.068 nan 4.420 nan 0.000 0.266 220 P C 0.958 178.293 177.300 0.058 0.000 1.186 220 P CA 0.956 64.054 63.100 -0.003 0.000 0.767 220 P CB 0.651 32.369 31.700 0.030 0.000 0.820 221 A N 3.680 126.612 122.820 0.188 0.000 1.869 221 A HA -0.296 4.025 4.320 0.002 0.000 0.218 221 A C 1.819 179.806 177.584 0.672 0.000 1.203 221 A CA 2.006 54.355 52.037 0.519 0.000 0.638 221 A CB -1.572 17.807 19.000 0.631 0.000 0.831 221 A HN 0.646 nan 8.150 nan 0.000 0.450 222 Q N 0.093 120.048 119.800 0.260 0.000 2.541 222 Q HA 0.038 4.379 4.340 0.002 0.000 0.215 222 Q C 0.172 176.328 176.000 0.261 0.000 0.977 222 Q CA 0.458 56.340 55.803 0.133 0.000 0.934 222 Q CB -0.531 28.063 28.738 -0.240 0.000 0.988 222 Q HN 0.541 nan 8.270 nan 0.000 0.521 223 T N 1.465 116.214 114.554 0.325 0.000 2.946 223 T HA 0.049 4.400 4.350 0.002 0.000 0.312 223 T C 0.317 175.229 174.700 0.354 0.000 1.066 223 T CA 0.001 62.242 62.100 0.235 0.000 1.138 223 T CB 0.473 69.343 68.868 0.002 0.000 1.014 223 T HN 0.363 nan 8.240 nan 0.000 0.544 224 S N 2.366 118.191 115.700 0.210 0.000 2.565 224 S HA 0.501 4.972 4.470 0.002 0.000 0.274 224 S C 1.635 176.341 174.600 0.177 0.000 1.309 224 S CA -0.533 57.760 58.200 0.155 0.000 1.043 224 S CB 1.334 64.585 63.200 0.085 0.000 0.939 224 S HN 0.777 nan 8.310 nan 0.000 0.504 225 A N 2.364 125.187 122.820 0.005 0.000 1.927 225 A HA -0.175 4.146 4.320 0.002 0.000 0.220 225 A C 2.004 179.680 177.584 0.153 0.000 1.185 225 A CA 2.127 54.078 52.037 -0.144 0.000 0.639 225 A CB -1.140 17.513 19.000 -0.579 0.000 0.820 225 A HN 0.886 nan 8.150 nan 0.000 0.451 226 E N 0.357 120.601 120.200 0.074 0.000 2.038 226 E HA -0.161 4.190 4.350 0.002 0.000 0.195 226 E C 1.702 178.377 176.600 0.126 0.000 1.000 226 E CA 1.468 57.924 56.400 0.093 0.000 0.803 226 E CB -0.363 29.369 29.700 0.052 0.000 0.750 226 E HN 0.585 nan 8.360 nan 0.000 0.448 227 D N -0.277 120.195 120.400 0.120 0.000 2.158 227 D HA -0.138 4.503 4.640 0.002 0.000 0.197 227 D C 1.958 178.335 176.300 0.128 0.000 0.995 227 D CA 0.821 54.884 54.000 0.106 0.000 0.846 227 D CB -0.318 40.533 40.800 0.086 0.000 0.941 227 D HN 0.023 nan 8.370 nan 0.000 0.456 228 V N 0.881 120.916 119.914 0.202 0.000 2.223 228 V HA -0.223 3.898 4.120 0.002 0.000 0.244 228 V C 2.631 178.834 176.094 0.181 0.000 1.045 228 V CA 1.235 63.663 62.300 0.212 0.000 1.000 228 V CB -0.585 31.488 31.823 0.418 0.000 0.635 228 V HN 0.201 nan 8.190 nan 0.000 0.445 229 L N -0.452 120.921 121.223 0.251 0.000 2.263 229 L HA -0.238 4.103 4.340 0.002 0.000 0.216 229 L C 2.514 179.470 176.870 0.142 0.000 1.111 229 L CA 1.465 56.424 54.840 0.199 0.000 0.773 229 L CB -0.623 41.566 42.059 0.216 0.000 0.906 229 L HN 0.337 nan 8.230 nan 0.000 0.439 230 K N -0.172 120.304 120.400 0.126 0.000 2.155 230 K HA -0.069 4.252 4.320 0.002 0.000 0.203 230 K C 2.025 178.684 176.600 0.099 0.000 1.052 230 K CA 1.136 57.482 56.287 0.098 0.000 0.948 230 K CB -0.041 32.508 32.500 0.083 0.000 0.728 230 K HN 0.364 nan 8.250 nan 0.000 0.448 231 M N -0.071 119.598 119.600 0.115 0.000 2.557 231 M HA -0.042 4.439 4.480 0.002 0.000 0.259 231 M C -0.275 176.127 176.300 0.170 0.000 1.086 231 M CA 0.771 56.155 55.300 0.141 0.000 1.096 231 M CB -0.453 32.260 32.600 0.188 0.000 1.424 231 M HN 0.143 nan 8.290 nan 0.000 0.488 232 N N -0.112 118.679 118.700 0.150 0.000 2.756 232 N HA -0.087 4.654 4.740 0.002 0.000 0.248 232 N C -2.531 173.098 175.510 0.198 0.000 1.062 232 N CA -0.345 52.802 53.050 0.161 0.000 0.696 232 N CB -1.256 37.313 38.487 0.137 0.000 0.946 232 N HN 0.290 nan 8.380 nan 0.000 0.548 233 P HA -0.049 nan 4.420 nan 0.000 0.266 233 P C 0.177 177.553 177.300 0.126 0.000 1.186 233 P CA 0.273 63.415 63.100 0.071 0.000 0.767 233 P CB 0.620 32.261 31.700 -0.097 0.000 0.820 234 D N 0.258 120.722 120.400 0.108 0.000 2.234 234 D HA 0.084 4.725 4.640 0.002 0.000 0.205 234 D C 1.047 177.317 176.300 -0.051 0.000 0.962 234 D CA 1.218 55.317 54.000 0.164 0.000 0.855 234 D CB 0.291 41.193 40.800 0.171 0.000 0.951 234 D HN 0.615 nan 8.370 nan 0.000 0.500 235 G N -0.176 108.563 108.800 -0.101 0.000 2.579 235 G HA2 0.489 4.450 3.960 0.002 0.000 0.292 235 G HA3 0.489 4.450 3.960 0.002 0.000 0.292 235 G C -1.650 173.256 174.900 0.010 0.000 1.484 235 G CA -0.736 44.324 45.100 -0.067 0.000 0.813 235 G HN -0.026 nan 8.290 nan 0.000 0.515 236 I N 0.664 121.261 120.570 0.046 0.000 2.404 236 I HA 0.546 4.717 4.170 0.002 0.000 0.293 236 I C -0.955 175.230 176.117 0.113 0.000 0.992 236 I CA -0.785 60.487 61.300 -0.046 0.000 1.149 236 I CB 1.958 39.728 38.000 -0.383 0.000 1.315 236 I HN 0.446 nan 8.210 nan 0.000 0.446 237 F N 7.304 127.245 119.950 -0.015 0.000 2.482 237 F HA 0.666 5.194 4.527 0.002 0.000 0.331 237 F C -1.343 174.385 175.800 -0.120 0.000 1.115 237 F CA -0.762 57.185 58.000 -0.089 0.000 0.955 237 F CB 1.149 40.175 39.000 0.044 0.000 1.136 237 F HN 0.166 nan 8.300 nan 0.000 0.452 238 L N 6.480 126.845 121.223 -1.430 0.000 2.301 238 L HA 0.401 4.742 4.340 0.002 0.000 0.278 238 L C 0.440 176.518 176.870 -1.320 0.000 1.022 238 L CA -0.688 53.571 54.840 -0.970 0.000 0.854 238 L CB 1.000 42.811 42.059 -0.412 0.000 1.226 238 L HN 0.764 nan 8.230 nan 0.000 0.429 239 S N 2.506 117.706 115.700 -0.835 0.000 2.641 239 S HA 0.162 4.633 4.470 0.002 0.000 0.251 239 S C 0.255 174.840 174.600 -0.026 0.000 1.332 239 S CA -0.601 57.459 58.200 -0.233 0.000 0.968 239 S CB 0.422 63.631 63.200 0.016 0.000 0.987 239 S HN 0.734 nan 8.310 nan 0.000 0.587 240 N N 0.221 118.961 118.700 0.067 0.000 2.434 240 N HA 0.610 5.351 4.740 0.002 0.000 0.266 240 N C 0.011 175.584 175.510 0.105 0.000 1.223 240 N CA -0.171 52.923 53.050 0.074 0.000 0.972 240 N CB 0.869 39.455 38.487 0.166 0.000 1.207 240 N HN 1.070 nan 8.380 nan 0.000 0.525 241 G N -0.929 107.908 108.800 0.063 0.000 2.387 241 G HA2 0.376 4.338 3.960 0.002 0.000 0.294 241 G HA3 0.376 4.338 3.960 0.002 0.000 0.294 241 G C -3.296 171.613 174.900 0.016 0.000 1.509 241 G CA -0.853 44.282 45.100 0.058 0.000 0.806 241 G HN 0.460 nan 8.290 nan 0.000 0.546 242 P HA 0.472 nan 4.420 nan 0.000 0.282 242 P C 1.219 178.538 177.300 0.033 0.000 1.286 242 P CA 1.100 64.229 63.100 0.047 0.000 0.777 242 P CB 0.259 32.009 31.700 0.084 0.000 1.184 243 G N -0.408 108.444 108.800 0.087 0.000 2.606 243 G HA2 -0.234 3.727 3.960 0.002 0.000 0.285 243 G HA3 -0.234 3.727 3.960 0.002 0.000 0.285 243 G C -0.367 174.433 174.900 -0.168 0.000 1.311 243 G CA 0.013 45.151 45.100 0.064 0.000 0.922 243 G HN 0.696 nan 8.290 nan 0.000 0.559 244 D N 0.915 121.087 120.400 -0.380 0.000 2.389 244 D HA 0.305 4.946 4.640 0.002 0.000 0.247 244 D C -0.485 175.455 176.300 -0.600 0.000 1.128 244 D CA -1.182 52.281 54.000 -0.895 0.000 0.884 244 D CB 1.375 41.811 40.800 -0.606 0.000 1.194 244 D HN 0.055 nan 8.370 nan 0.000 0.441 245 P HA 0.034 nan 4.420 nan 0.000 0.226 245 P C 0.953 177.996 177.300 -0.428 0.000 1.161 245 P CA 0.498 63.306 63.100 -0.487 0.000 0.804 245 P CB 0.182 31.621 31.700 -0.435 0.000 0.829 246 A N 1.741 124.327 122.820 -0.391 0.000 1.892 246 A HA -0.129 4.192 4.320 0.002 0.000 0.218 246 A C -0.087 177.349 177.584 -0.247 0.000 1.188 246 A CA 2.123 53.989 52.037 -0.285 0.000 0.631 246 A CB -2.357 16.508 19.000 -0.224 0.000 0.822 246 A HN 0.232 nan 8.150 nan 0.000 0.447 247 P HA 0.020 nan 4.420 nan 0.000 0.226 247 P C 0.035 177.234 177.300 -0.169 0.000 1.153 247 P CA 0.420 63.427 63.100 -0.155 0.000 0.777 247 P CB -0.566 31.070 31.700 -0.106 0.000 0.794 248 C N 2.658 121.772 119.300 -0.310 0.000 3.461 248 C HA 0.026 4.487 4.460 0.002 0.000 0.525 248 C C 1.774 176.363 174.990 -0.668 0.000 1.028 248 C CA -0.408 58.260 59.018 -0.583 0.000 1.068 248 C CB -2.319 24.976 27.740 -0.742 0.000 1.402 248 C HN 0.382 nan 8.230 nan 0.000 0.612 249 D N 1.647 121.841 120.400 -0.343 0.000 2.097 249 D HA -0.259 4.382 4.640 0.002 0.000 0.195 249 D C 1.527 177.686 176.300 -0.235 0.000 0.989 249 D CA 1.753 55.625 54.000 -0.213 0.000 0.827 249 D CB -0.808 39.962 40.800 -0.049 0.000 0.966 249 D HN 0.673 nan 8.370 nan 0.000 0.456 250 Y N 0.637 120.883 120.300 -0.091 0.000 2.069 250 Y HA -0.104 4.447 4.550 0.002 0.000 0.278 250 Y C 2.777 178.614 175.900 -0.105 0.000 1.175 250 Y CA 1.231 59.291 58.100 -0.066 0.000 1.134 250 Y CB -1.206 37.251 38.460 -0.005 0.000 0.965 250 Y HN 0.086 nan 8.280 nan 0.000 0.498 251 A N 1.647 124.081 122.820 -0.642 0.000 1.877 251 A HA -0.125 4.196 4.320 0.002 0.000 0.216 251 A C 2.331 179.666 177.584 -0.415 0.000 1.186 251 A CA 2.028 53.773 52.037 -0.488 0.000 0.620 251 A CB -1.163 17.398 19.000 -0.733 0.000 0.822 251 A HN 0.601 nan 8.150 nan 0.000 0.443 252 I N -0.415 119.890 120.570 -0.442 0.000 2.118 252 I HA -0.282 3.890 4.170 0.002 0.000 0.241 252 I C 2.649 178.611 176.117 -0.258 0.000 1.070 252 I CA 2.025 63.126 61.300 -0.331 0.000 1.327 252 I CB -1.194 36.622 38.000 -0.307 0.000 1.034 252 I HN 0.284 nan 8.210 nan 0.000 0.405 253 T N 1.047 115.464 114.554 -0.228 0.000 2.635 253 T HA -0.236 4.115 4.350 0.002 0.000 0.267 253 T C 2.074 176.626 174.700 -0.248 0.000 1.040 253 T CA 1.773 63.761 62.100 -0.187 0.000 1.156 253 T CB -0.472 68.318 68.868 -0.129 0.000 0.863 253 T HN 0.522 nan 8.240 nan 0.000 0.430 254 A N 1.290 123.933 122.820 -0.295 0.000 1.859 254 A HA -0.137 4.184 4.320 0.002 0.000 0.217 254 A C 2.311 179.456 177.584 -0.732 0.000 1.198 254 A CA 1.824 53.551 52.037 -0.517 0.000 0.629 254 A CB -1.054 17.709 19.000 -0.396 0.000 0.830 254 A HN 0.544 nan 8.150 nan 0.000 0.446 255 I N -0.707 119.639 120.570 -0.373 0.000 2.194 255 I HA -0.383 3.789 4.170 0.002 0.000 0.246 255 I C 2.849 178.899 176.117 -0.111 0.000 1.093 255 I CA 1.942 63.186 61.300 -0.094 0.000 1.355 255 I CB -0.491 37.438 38.000 -0.118 0.000 1.046 255 I HN 0.485 nan 8.210 nan 0.000 0.413 256 Q N 0.375 120.067 119.800 -0.179 0.000 2.135 256 Q HA -0.276 4.065 4.340 0.002 0.000 0.204 256 Q C 2.195 178.126 176.000 -0.115 0.000 0.981 256 Q CA 1.707 57.433 55.803 -0.129 0.000 0.856 256 Q CB -0.005 28.652 28.738 -0.136 0.000 0.902 256 Q HN 0.320 nan 8.270 nan 0.000 0.425 257 K N -0.039 120.232 120.400 -0.214 0.000 1.985 257 K HA -0.135 4.186 4.320 0.002 0.000 0.210 257 K C 1.631 178.195 176.600 -0.060 0.000 1.047 257 K CA 1.415 57.585 56.287 -0.196 0.000 0.932 257 K CB -0.252 32.031 32.500 -0.363 0.000 0.716 257 K HN 0.072 nan 8.250 nan 0.000 0.439 258 F N 0.808 120.746 119.950 -0.019 0.000 2.192 258 F HA -0.162 4.366 4.527 0.002 0.000 0.301 258 F C 1.726 177.509 175.800 -0.028 0.000 1.079 258 F CA 0.989 58.979 58.000 -0.017 0.000 1.303 258 F CB -0.719 38.264 39.000 -0.029 0.000 1.024 258 F HN 0.001 nan 8.300 nan 0.000 0.494 259 L N -0.558 120.742 121.223 0.129 0.000 2.610 259 L HA -0.088 4.253 4.340 0.002 0.000 0.232 259 L C 1.643 178.538 176.870 0.042 0.000 1.149 259 L CA 0.664 55.539 54.840 0.059 0.000 0.872 259 L CB -0.383 41.683 42.059 0.011 0.000 0.992 259 L HN 0.175 nan 8.230 nan 0.000 0.447 260 E N -1.245 118.984 120.200 0.049 0.000 2.389 260 E HA -0.018 4.334 4.350 0.002 0.000 0.199 260 E C 1.192 177.828 176.600 0.061 0.000 0.978 260 E CA 0.294 56.718 56.400 0.039 0.000 0.912 260 E CB 0.445 30.159 29.700 0.025 0.000 0.907 260 E HN 0.431 nan 8.360 nan 0.000 0.494 261 T N -1.397 113.208 114.554 0.085 0.000 2.753 261 T HA 0.095 4.446 4.350 0.002 0.000 0.309 261 T C 0.597 175.349 174.700 0.086 0.000 1.043 261 T CA -0.377 61.784 62.100 0.101 0.000 0.964 261 T CB 0.751 69.698 68.868 0.131 0.000 1.206 261 T HN -0.282 nan 8.240 nan 0.000 0.528 262 D N -0.703 119.762 120.400 0.108 0.000 2.469 262 D HA 0.346 4.987 4.640 0.002 0.000 0.213 262 D C 0.336 176.593 176.300 -0.071 0.000 1.135 262 D CA -0.257 53.810 54.000 0.111 0.000 0.834 262 D CB -0.064 40.876 40.800 0.234 0.000 1.009 262 D HN 0.521 nan 8.370 nan 0.000 0.507 263 I N 2.570 123.003 120.570 -0.228 0.000 2.710 263 I HA 0.035 4.206 4.170 0.002 0.000 0.286 263 I C -2.004 173.895 176.117 -0.363 0.000 1.181 263 I CA -1.083 59.847 61.300 -0.616 0.000 1.430 263 I CB 0.376 38.168 38.000 -0.347 0.000 1.367 263 I HN -0.301 nan 8.210 nan 0.000 0.577 264 P HA 0.215 nan 4.420 nan 0.000 0.279 264 P C -0.810 176.530 177.300 0.066 0.000 1.239 264 P CA -0.152 62.912 63.100 -0.060 0.000 0.789 264 P CB 1.065 32.797 31.700 0.052 0.000 0.933 265 V N 4.403 124.348 119.914 0.052 0.000 2.540 265 V HA 0.544 4.665 4.120 0.002 0.000 0.302 265 V C -0.695 175.293 176.094 -0.177 0.000 1.035 265 V CA -0.432 61.838 62.300 -0.050 0.000 0.873 265 V CB 1.429 33.205 31.823 -0.079 0.000 0.992 265 V HN 0.401 nan 8.190 nan 0.000 0.428 266 F N 3.281 122.819 119.950 -0.686 0.000 2.585 266 F HA 0.853 5.381 4.527 0.002 0.000 0.319 266 F C 0.074 175.425 175.800 -0.749 0.000 1.165 266 F CA -0.821 56.541 58.000 -1.062 0.000 0.949 266 F CB 1.812 39.646 39.000 -1.943 0.000 1.218 266 F HN 0.604 nan 8.300 nan 0.000 0.453 267 G N 6.085 114.289 108.800 -0.993 0.000 2.482 267 G HA2 0.680 4.641 3.960 0.002 0.000 0.317 267 G HA3 0.680 4.641 3.960 0.002 0.000 0.317 267 G C -1.772 172.597 174.900 -0.884 0.000 1.241 267 G CA -0.773 43.752 45.100 -0.959 0.000 0.967 267 G HN 0.668 nan 8.290 nan 0.000 0.482 268 I N 1.444 121.587 120.570 -0.711 0.000 2.436 268 I HA 0.333 4.505 4.170 0.002 0.000 0.289 268 I C 1.137 177.038 176.117 -0.361 0.000 1.010 268 I CA -0.150 60.862 61.300 -0.480 0.000 1.098 268 I CB 1.951 39.749 38.000 -0.335 0.000 1.266 268 I HN 0.775 nan 8.210 nan 0.000 0.434 269 S N 3.758 119.216 115.700 -0.403 0.000 4.159 269 S HA -0.325 4.146 4.470 0.002 0.000 0.538 269 S C 1.150 175.636 174.600 -0.190 0.000 1.833 269 S CA 2.425 60.411 58.200 -0.357 0.000 4.215 269 S CB -0.970 61.988 63.200 -0.404 0.000 0.539 269 S HN 0.705 nan 8.310 nan 0.000 0.455 270 L N 2.375 123.508 121.223 -0.151 0.000 2.027 270 L HA 0.227 4.568 4.340 0.002 0.000 0.206 270 L C 2.498 179.215 176.870 -0.255 0.000 1.074 270 L CA 2.764 57.498 54.840 -0.177 0.000 0.745 270 L CB -1.288 40.683 42.059 -0.146 0.000 0.898 270 L HN 0.624 nan 8.230 nan 0.000 0.433 271 G N -1.757 106.908 108.800 -0.226 0.000 2.475 271 G HA2 -0.405 3.556 3.960 0.002 0.000 0.220 271 G HA3 -0.405 3.556 3.960 0.002 0.000 0.220 271 G C 1.509 176.219 174.900 -0.316 0.000 1.125 271 G CA 1.181 46.107 45.100 -0.290 0.000 0.755 271 G HN 0.690 nan 8.290 nan 0.000 0.565 272 H N 0.075 118.918 119.070 -0.378 0.000 2.428 272 H HA 0.078 4.635 4.556 0.002 0.000 0.296 272 H C 2.542 177.701 175.328 -0.282 0.000 1.062 272 H CA 1.780 57.628 56.048 -0.334 0.000 1.350 272 H CB 0.001 29.561 29.762 -0.336 0.000 1.403 272 H HN 0.420 nan 8.280 nan 0.000 0.533 273 Q N 0.117 119.711 119.800 -0.344 0.000 2.083 273 Q HA -0.028 4.313 4.340 0.002 0.000 0.198 273 Q C 2.413 178.181 176.000 -0.386 0.000 0.969 273 Q CA 1.480 57.054 55.803 -0.381 0.000 0.838 273 Q CB 0.080 28.661 28.738 -0.262 0.000 0.900 273 Q HN 0.465 nan 8.270 nan 0.000 0.436 274 L N 0.240 121.225 121.223 -0.397 0.000 2.012 274 L HA -0.206 4.135 4.340 0.002 0.000 0.210 274 L C 2.346 179.011 176.870 -0.343 0.000 1.073 274 L CA 0.754 55.348 54.840 -0.410 0.000 0.748 274 L CB -0.664 41.083 42.059 -0.520 0.000 0.891 274 L HN 0.267 nan 8.230 nan 0.000 0.431 275 L N 0.386 121.410 121.223 -0.333 0.000 2.127 275 L HA -0.148 4.193 4.340 0.002 0.000 0.211 275 L C 2.470 179.181 176.870 -0.266 0.000 1.089 275 L CA 1.958 56.632 54.840 -0.276 0.000 0.757 275 L CB -0.659 41.241 42.059 -0.265 0.000 0.899 275 L HN 0.155 nan 8.230 nan 0.000 0.434 276 A N -0.744 121.872 122.820 -0.340 0.000 1.930 276 A HA 0.001 4.322 4.320 0.002 0.000 0.215 276 A C 2.178 179.628 177.584 -0.223 0.000 1.176 276 A CA 1.365 53.227 52.037 -0.291 0.000 0.632 276 A CB -0.654 18.119 19.000 -0.378 0.000 0.819 276 A HN 0.489 nan 8.150 nan 0.000 0.445 277 L N -0.545 120.533 121.223 -0.242 0.000 2.056 277 L HA -0.158 4.183 4.340 0.002 0.000 0.207 277 L C 3.022 179.784 176.870 -0.181 0.000 1.078 277 L CA 1.076 55.793 54.840 -0.206 0.000 0.749 277 L CB -0.554 41.363 42.059 -0.236 0.000 0.901 277 L HN 0.390 nan 8.230 nan 0.000 0.433 278 A N -0.626 122.075 122.820 -0.197 0.000 2.024 278 A HA -0.171 4.150 4.320 0.002 0.000 0.220 278 A C 2.374 179.882 177.584 -0.127 0.000 1.164 278 A CA 2.057 53.994 52.037 -0.167 0.000 0.643 278 A CB -0.463 18.433 19.000 -0.174 0.000 0.806 278 A HN 0.422 nan 8.150 nan 0.000 0.451 279 S N -2.153 113.472 115.700 -0.124 0.000 2.558 279 S HA 0.377 4.849 4.470 0.002 0.000 0.217 279 S C 1.372 175.925 174.600 -0.080 0.000 0.975 279 S CA 0.798 58.944 58.200 -0.091 0.000 0.912 279 S CB 0.374 63.525 63.200 -0.082 0.000 0.776 279 S HN 1.530 nan 8.310 nan 0.000 0.526 280 G N 0.747 109.491 108.800 -0.093 0.000 2.229 280 G HA2 -0.052 3.909 3.960 0.002 0.000 0.189 280 G HA3 -0.052 3.909 3.960 0.002 0.000 0.189 280 G C 0.195 175.048 174.900 -0.078 0.000 1.000 280 G CA -0.183 44.871 45.100 -0.078 0.000 0.663 280 G HN 0.739 nan 8.290 nan 0.000 0.493 281 A N 0.049 122.813 122.820 -0.094 0.000 2.257 281 A HA 0.815 5.136 4.320 0.002 0.000 0.290 281 A C 0.372 177.898 177.584 -0.098 0.000 1.201 281 A CA -0.020 51.964 52.037 -0.089 0.000 0.863 281 A CB 0.628 19.572 19.000 -0.094 0.000 1.256 281 A HN 0.278 nan 8.150 nan 0.000 0.506 282 K N -0.095 120.255 120.400 -0.084 0.000 2.328 282 K HA 0.551 4.872 4.320 0.002 0.000 0.246 282 K C -0.599 175.956 176.600 -0.075 0.000 0.955 282 K CA -0.401 55.839 56.287 -0.078 0.000 0.817 282 K CB 1.874 34.342 32.500 -0.054 0.000 1.208 282 K HN 0.882 nan 8.250 nan 0.000 0.432 283 T N -2.457 112.055 114.554 -0.070 0.000 2.948 283 T HA 0.726 5.077 4.350 0.002 0.000 0.285 283 T C 0.049 174.763 174.700 0.024 0.000 1.019 283 T CA -0.729 61.350 62.100 -0.036 0.000 1.013 283 T CB 1.371 70.200 68.868 -0.066 0.000 1.117 283 T HN 0.469 nan 8.240 nan 0.000 0.533 284 V N -1.971 117.994 119.914 0.085 0.000 3.120 284 V HA 0.680 4.801 4.120 0.002 0.000 0.303 284 V C -0.952 175.221 176.094 0.131 0.000 1.238 284 V CA -1.307 61.049 62.300 0.093 0.000 1.008 284 V CB 1.884 33.718 31.823 0.017 0.000 1.064 284 V HN 1.157 nan 8.190 nan 0.000 0.434 285 K N 3.264 123.687 120.400 0.038 0.000 2.227 285 K HA 0.578 4.899 4.320 0.002 0.000 0.280 285 K C -0.107 176.335 176.600 -0.263 0.000 1.041 285 K CA -0.604 55.506 56.287 -0.295 0.000 0.905 285 K CB 1.148 33.398 32.500 -0.416 0.000 1.068 285 K HN 0.840 nan 8.250 nan 0.000 0.470 286 M N 3.071 122.465 119.600 -0.344 0.000 2.207 286 M HA -0.001 4.480 4.480 0.002 0.000 0.311 286 M C 1.609 177.764 176.300 -0.243 0.000 1.127 286 M CA 0.437 55.560 55.300 -0.295 0.000 1.181 286 M CB 0.585 32.945 32.600 -0.401 0.000 1.409 286 M HN 0.621 nan 8.290 nan 0.000 0.461 287 K N 1.204 121.476 120.400 -0.213 0.000 2.002 287 K HA -0.176 4.145 4.320 0.002 0.000 0.209 287 K C 1.088 177.685 176.600 -0.005 0.000 1.048 287 K CA 2.143 58.369 56.287 -0.102 0.000 0.930 287 K CB 0.081 32.539 32.500 -0.070 0.000 0.714 287 K HN 0.722 nan 8.250 nan 0.000 0.438 288 F N -2.681 117.230 119.950 -0.065 0.000 2.912 288 F HA 0.429 4.957 4.527 0.002 0.000 0.357 288 F C 0.497 176.236 175.800 -0.103 0.000 1.003 288 F CA 0.128 58.092 58.000 -0.061 0.000 1.132 288 F CB 0.276 39.282 39.000 0.011 0.000 1.055 288 F HN 0.205 nan 8.300 nan 0.000 0.572 289 G N 1.292 109.864 108.800 -0.379 0.000 2.584 289 G HA2 -0.166 3.796 3.960 0.002 0.000 0.229 289 G HA3 -0.166 3.796 3.960 0.002 0.000 0.229 289 G C -1.111 173.531 174.900 -0.428 0.000 1.320 289 G CA -0.231 44.550 45.100 -0.532 0.000 0.891 289 G HN 0.808 nan 8.290 nan 0.000 0.573 290 H N 0.233 118.851 119.070 -0.753 0.000 2.991 290 H HA 0.540 5.097 4.556 0.002 0.000 0.304 290 H C -1.006 173.998 175.328 -0.540 0.000 1.040 290 H CA -0.562 55.209 56.048 -0.461 0.000 1.410 290 H CB 0.985 30.465 29.762 -0.470 0.000 1.529 290 H HN 0.573 nan 8.280 nan 0.000 0.509 291 H N 2.119 121.271 119.070 0.136 0.000 2.866 291 H HA 0.559 5.116 4.556 0.002 0.000 0.287 291 H C 0.115 175.555 175.328 0.187 0.000 1.106 291 H CA -0.523 55.608 56.048 0.138 0.000 1.396 291 H CB 1.610 31.421 29.762 0.081 0.000 1.469 291 H HN 0.888 nan 8.280 nan 0.000 0.500 292 G N -0.017 108.954 108.800 0.286 0.000 2.349 292 G HA2 0.417 4.378 3.960 0.002 0.000 0.294 292 G HA3 0.417 4.378 3.960 0.002 0.000 0.294 292 G C -0.264 174.764 174.900 0.213 0.000 1.380 292 G CA -0.310 44.950 45.100 0.265 0.000 0.811 292 G HN 0.544 nan 8.290 nan 0.000 0.519 293 G N -0.651 108.258 108.800 0.182 0.000 4.144 293 G HA2 0.394 4.355 3.960 0.002 0.000 0.297 293 G HA3 0.394 4.355 3.960 0.002 0.000 0.297 293 G C 0.373 175.346 174.900 0.122 0.000 1.090 293 G CA 0.484 45.671 45.100 0.145 0.000 0.870 293 G HN 0.951 nan 8.290 nan 0.000 0.532 294 N N -1.190 117.590 118.700 0.134 0.000 2.240 294 N HA 0.080 4.821 4.740 0.002 0.000 0.240 294 N C -0.454 175.013 175.510 -0.072 0.000 1.277 294 N CA -0.669 52.431 53.050 0.082 0.000 0.873 294 N CB -0.551 38.024 38.487 0.145 0.000 1.222 294 N HN 0.283 nan 8.380 nan 0.000 0.507 295 H N 2.426 121.371 119.070 -0.209 0.000 2.878 295 H HA 0.276 4.833 4.556 0.002 0.000 0.290 295 H C -2.240 172.809 175.328 -0.464 0.000 1.065 295 H CA -1.235 54.473 56.048 -0.567 0.000 1.477 295 H CB 0.985 30.530 29.762 -0.363 0.000 1.484 295 H HN 0.142 nan 8.280 nan 0.000 0.504 296 P HA 0.073 nan 4.420 nan 0.000 0.286 296 P C -1.021 176.238 177.300 -0.068 0.000 1.269 296 P CA -0.212 62.729 63.100 -0.265 0.000 0.787 296 P CB 1.589 33.121 31.700 -0.280 0.000 0.920 297 V N 4.080 124.029 119.914 0.058 0.000 2.709 297 V HA 0.397 4.518 4.120 0.002 0.000 0.308 297 V C 0.132 176.322 176.094 0.161 0.000 1.062 297 V CA -0.728 61.657 62.300 0.142 0.000 0.901 297 V CB 2.381 34.337 31.823 0.220 0.000 1.003 297 V HN 0.456 nan 8.190 nan 0.000 0.425 298 K N 2.759 123.255 120.400 0.161 0.000 2.235 298 K HA 0.326 4.647 4.320 0.002 0.000 0.266 298 K C -0.535 176.158 176.600 0.156 0.000 0.980 298 K CA -0.575 55.794 56.287 0.136 0.000 0.849 298 K CB 1.216 33.760 32.500 0.074 0.000 1.098 298 K HN 0.742 nan 8.250 nan 0.000 0.445 299 D N 5.341 125.824 120.400 0.139 0.000 2.416 299 D HA -0.027 4.614 4.640 0.002 0.000 0.240 299 D C 1.317 177.540 176.300 -0.127 0.000 1.250 299 D CA -0.236 53.725 54.000 -0.064 0.000 0.967 299 D CB 0.714 41.552 40.800 0.063 0.000 1.059 299 D HN 0.454 nan 8.370 nan 0.000 0.512 300 V N 1.805 121.620 119.914 -0.165 0.000 2.546 300 V HA -0.240 3.881 4.120 0.002 0.000 0.254 300 V C 1.851 177.889 176.094 -0.094 0.000 1.076 300 V CA 1.485 63.729 62.300 -0.093 0.000 1.087 300 V CB -0.649 31.131 31.823 -0.071 0.000 0.674 300 V HN 0.334 nan 8.190 nan 0.000 0.470 301 E N 0.649 120.765 120.200 -0.140 0.000 2.028 301 E HA -0.155 4.196 4.350 0.002 0.000 0.191 301 E C 2.278 178.830 176.600 -0.080 0.000 0.988 301 E CA 1.733 58.066 56.400 -0.111 0.000 0.799 301 E CB -0.139 29.477 29.700 -0.141 0.000 0.755 301 E HN 0.630 nan 8.360 nan 0.000 0.447 302 K N -0.116 120.238 120.400 -0.076 0.000 2.243 302 K HA 0.016 4.337 4.320 0.002 0.000 0.201 302 K C 0.321 176.904 176.600 -0.028 0.000 1.051 302 K CA 0.520 56.779 56.287 -0.047 0.000 0.970 302 K CB 0.222 32.700 32.500 -0.036 0.000 0.755 302 K HN -0.007 nan 8.250 nan 0.000 0.465 303 N N -0.040 118.643 118.700 -0.028 0.000 2.780 303 N HA -0.135 4.606 4.740 0.002 0.000 0.247 303 N C -1.321 174.192 175.510 0.005 0.000 1.076 303 N CA 0.742 53.786 53.050 -0.010 0.000 0.688 303 N CB -1.317 37.164 38.487 -0.009 0.000 0.957 303 N HN 0.074 nan 8.380 nan 0.000 0.551 304 V N -2.843 117.080 119.914 0.015 0.000 2.864 304 V HA 0.913 5.034 4.120 0.002 0.000 0.314 304 V C 0.506 176.630 176.094 0.048 0.000 1.073 304 V CA -0.935 61.381 62.300 0.027 0.000 0.956 304 V CB 2.332 34.170 31.823 0.024 0.000 1.023 304 V HN -0.018 nan 8.190 nan 0.000 0.435 305 V N 3.931 123.872 119.914 0.045 0.000 2.630 305 V HA 0.676 4.797 4.120 0.002 0.000 0.305 305 V C 0.094 176.220 176.094 0.053 0.000 1.046 305 V CA -0.485 61.846 62.300 0.053 0.000 0.934 305 V CB 1.530 33.375 31.823 0.036 0.000 1.003 305 V HN 1.032 nan 8.190 nan 0.000 0.451 306 M N 3.962 123.602 119.600 0.066 0.000 2.518 306 M HA 0.665 5.146 4.480 0.002 0.000 0.300 306 M C -1.560 174.773 176.300 0.055 0.000 1.175 306 M CA -0.816 54.521 55.300 0.062 0.000 0.890 306 M CB 2.478 35.115 32.600 0.062 0.000 1.710 306 M HN 0.199 nan 8.290 nan 0.000 0.453 307 I N 2.901 123.500 120.570 0.049 0.000 2.304 307 I HA 0.411 4.582 4.170 0.002 0.000 0.291 307 I C 0.332 176.499 176.117 0.083 0.000 1.018 307 I CA 0.043 61.365 61.300 0.037 0.000 1.260 307 I CB 0.806 38.824 38.000 0.029 0.000 1.390 307 I HN 0.875 nan 8.210 nan 0.000 0.475 308 T N 2.657 117.273 114.554 0.103 0.000 2.924 308 T HA 0.845 5.196 4.350 0.002 0.000 0.291 308 T C -0.175 174.624 174.700 0.165 0.000 1.045 308 T CA -0.898 61.300 62.100 0.163 0.000 1.015 308 T CB 2.182 71.191 68.868 0.234 0.000 1.103 308 T HN 0.615 nan 8.240 nan 0.000 0.496 309 A N 2.187 125.127 122.820 0.199 0.000 2.388 309 A HA 0.632 4.953 4.320 0.002 0.000 0.257 309 A C -0.032 177.684 177.584 0.221 0.000 1.095 309 A CA -0.545 51.607 52.037 0.192 0.000 0.791 309 A CB 0.232 19.349 19.000 0.195 0.000 1.029 309 A HN 0.760 nan 8.150 nan 0.000 0.489 310 Q N 1.048 120.959 119.800 0.184 0.000 2.331 310 Q HA 0.415 4.756 4.340 0.002 0.000 0.272 310 Q C -1.594 174.492 176.000 0.143 0.000 1.062 310 Q CA -0.619 55.304 55.803 0.201 0.000 0.806 310 Q CB 2.251 31.036 28.738 0.079 0.000 1.312 310 Q HN 0.758 nan 8.270 nan 0.000 0.431 311 N N 1.803 120.603 118.700 0.166 0.000 2.793 311 N HA 0.206 4.947 4.740 0.002 0.000 0.251 311 N C -2.136 173.414 175.510 0.067 0.000 1.308 311 N CA -0.263 52.784 53.050 -0.006 0.000 0.781 311 N CB 0.456 38.840 38.487 -0.173 0.000 1.439 311 N HN 0.764 nan 8.380 nan 0.000 0.562 312 H N -0.978 117.908 119.070 -0.307 0.000 3.140 312 H HA 0.507 5.064 4.556 0.002 0.000 0.336 312 H C -0.055 175.117 175.328 -0.260 0.000 1.142 312 H CA -0.979 54.954 56.048 -0.192 0.000 1.308 312 H CB 0.924 30.601 29.762 -0.140 0.000 1.970 312 H HN 0.192 nan 8.280 nan 0.000 0.521 313 G N 1.705 110.428 108.800 -0.128 0.000 3.062 313 G HA2 0.236 4.197 3.960 0.002 0.000 0.228 313 G HA3 0.236 4.197 3.960 0.002 0.000 0.228 313 G C -0.617 174.007 174.900 -0.461 0.000 1.094 313 G CA -0.030 44.885 45.100 -0.309 0.000 0.782 313 G HN 0.342 nan 8.290 nan 0.000 0.541 314 F N 0.063 119.989 119.950 -0.039 0.000 2.594 314 F HA 0.803 5.331 4.527 0.002 0.000 0.335 314 F C 0.348 176.153 175.800 0.008 0.000 1.058 314 F CA -0.809 57.171 58.000 -0.033 0.000 0.981 314 F CB 2.294 41.269 39.000 -0.041 0.000 1.289 314 F HN 0.088 nan 8.300 nan 0.000 0.490 315 A N 0.040 122.962 122.820 0.170 0.000 2.609 315 A HA 0.697 5.018 4.320 0.002 0.000 0.291 315 A C -1.926 175.674 177.584 0.026 0.000 1.096 315 A CA -0.721 51.360 52.037 0.073 0.000 0.684 315 A CB 1.115 20.124 19.000 0.016 0.000 1.282 315 A HN 0.425 nan 8.150 nan 0.000 0.412 316 V N 2.385 122.299 119.914 0.001 0.000 2.408 316 V HA 0.194 4.315 4.120 0.002 0.000 0.267 316 V C 0.019 176.102 176.094 -0.017 0.000 1.047 316 V CA -0.195 62.080 62.300 -0.042 0.000 0.937 316 V CB 0.930 32.690 31.823 -0.104 0.000 0.999 316 V HN 0.850 nan 8.190 nan 0.000 0.472 317 D N 3.875 124.261 120.400 -0.024 0.000 2.412 317 D HA -0.046 4.595 4.640 0.002 0.000 0.257 317 D C 1.233 177.526 176.300 -0.012 0.000 1.217 317 D CA 0.301 54.292 54.000 -0.015 0.000 0.897 317 D CB 0.987 41.777 40.800 -0.017 0.000 1.132 317 D HN 0.761 nan 8.370 nan 0.000 0.493 318 E N 3.420 123.621 120.200 0.001 0.000 2.160 318 E HA -0.236 4.115 4.350 0.002 0.000 0.195 318 E C 1.590 178.190 176.600 0.001 0.000 0.991 318 E CA 1.229 57.634 56.400 0.007 0.000 0.810 318 E CB 0.035 29.746 29.700 0.019 0.000 0.742 318 E HN 0.557 nan 8.360 nan 0.000 0.466 319 A N 0.312 123.131 122.820 -0.002 0.000 2.067 319 A HA -0.130 4.191 4.320 0.002 0.000 0.219 319 A C 2.290 179.868 177.584 -0.010 0.000 1.158 319 A CA 1.771 53.805 52.037 -0.004 0.000 0.661 319 A CB -0.711 18.287 19.000 -0.003 0.000 0.801 319 A HN 0.454 nan 8.150 nan 0.000 0.452 320 T N -3.082 111.462 114.554 -0.017 0.000 3.122 320 T HA 0.359 4.710 4.350 0.002 0.000 0.250 320 T C 0.221 174.904 174.700 -0.028 0.000 1.067 320 T CA -0.426 61.660 62.100 -0.024 0.000 0.966 320 T CB -0.487 68.361 68.868 -0.032 0.000 1.002 320 T HN -0.019 nan 8.240 nan 0.000 0.542 321 L N 4.090 125.300 121.223 -0.022 0.000 2.559 321 L HA 0.304 4.645 4.340 0.002 0.000 0.274 321 L C -1.772 175.087 176.870 -0.019 0.000 1.205 321 L CA -1.626 53.200 54.840 -0.023 0.000 0.907 321 L CB -0.020 42.034 42.059 -0.009 0.000 1.153 321 L HN 0.196 nan 8.230 nan 0.000 0.490 322 P HA 0.102 nan 4.420 nan 0.000 0.272 322 P C 0.015 177.311 177.300 -0.007 0.000 1.240 322 P CA -0.346 62.743 63.100 -0.019 0.000 0.791 322 P CB 0.572 32.257 31.700 -0.025 0.000 0.978 323 A N 1.513 124.331 122.820 -0.003 0.000 2.066 323 A HA -0.153 4.168 4.320 0.002 0.000 0.218 323 A C 1.564 179.156 177.584 0.013 0.000 1.157 323 A CA 1.324 53.364 52.037 0.005 0.000 0.670 323 A CB -1.515 17.487 19.000 0.003 0.000 0.804 323 A HN 0.800 nan 8.150 nan 0.000 0.453 324 N N -0.927 117.780 118.700 0.012 0.000 2.521 324 N HA 0.113 4.854 4.740 0.002 0.000 0.188 324 N C -0.053 175.479 175.510 0.036 0.000 1.146 324 N CA -0.011 53.053 53.050 0.023 0.000 0.893 324 N CB -0.002 38.494 38.487 0.015 0.000 0.975 324 N HN 0.350 nan 8.380 nan 0.000 0.451 325 L N 2.458 123.698 121.223 0.029 0.000 2.324 325 L HA 0.334 4.675 4.340 0.002 0.000 0.274 325 L C -0.204 176.698 176.870 0.053 0.000 1.012 325 L CA -0.915 53.948 54.840 0.038 0.000 0.859 325 L CB 1.007 43.069 42.059 0.005 0.000 1.224 325 L HN 0.307 nan 8.230 nan 0.000 0.429 326 R N 2.713 123.265 120.500 0.086 0.000 2.459 326 R HA 0.521 4.862 4.340 0.002 0.000 0.281 326 R C -0.935 175.421 176.300 0.094 0.000 1.050 326 R CA -0.707 55.439 56.100 0.076 0.000 1.055 326 R CB 1.286 31.623 30.300 0.062 0.000 1.045 326 R HN 0.196 nan 8.270 nan 0.000 0.495 327 V N 3.463 123.415 119.914 0.062 0.000 2.439 327 V HA 0.030 4.151 4.120 0.002 0.000 0.271 327 V C 1.302 177.422 176.094 0.045 0.000 1.040 327 V CA 0.298 62.639 62.300 0.067 0.000 1.002 327 V CB 0.759 32.607 31.823 0.041 0.000 1.000 327 V HN 1.120 nan 8.190 nan 0.000 0.477 328 T N 1.313 115.919 114.554 0.087 0.000 3.046 328 T HA 0.184 4.535 4.350 0.002 0.000 0.242 328 T C 0.530 174.980 174.700 -0.416 0.000 1.018 328 T CA 0.306 62.359 62.100 -0.078 0.000 1.131 328 T CB 0.124 69.069 68.868 0.129 0.000 0.904 328 T HN 0.648 nan 8.240 nan 0.000 0.459 329 H N -0.092 119.055 119.070 0.129 0.000 2.894 329 H HA 0.845 5.402 4.556 0.002 0.000 0.368 329 H C -1.011 174.362 175.328 0.075 0.000 1.181 329 H CA -0.921 55.205 56.048 0.129 0.000 1.146 329 H CB 1.813 31.730 29.762 0.259 0.000 1.839 329 H HN 0.099 nan 8.280 nan 0.000 0.557 330 K N 0.161 120.672 120.400 0.185 0.000 2.546 330 K HA 0.382 4.703 4.320 0.002 0.000 0.264 330 K C -0.982 175.693 176.600 0.125 0.000 0.937 330 K CA -0.869 55.488 56.287 0.117 0.000 0.833 330 K CB 2.855 35.407 32.500 0.087 0.000 1.378 330 K HN 0.545 nan 8.250 nan 0.000 0.432 331 S N 1.824 117.606 115.700 0.135 0.000 2.531 331 S HA 0.109 4.580 4.470 0.002 0.000 0.279 331 S C 0.719 175.417 174.600 0.162 0.000 1.305 331 S CA -0.446 57.870 58.200 0.193 0.000 1.058 331 S CB 0.359 63.767 63.200 0.346 0.000 0.899 331 S HN 0.512 nan 8.310 nan 0.000 0.493 332 L N 5.119 126.401 121.223 0.097 0.000 2.509 332 L HA 0.292 4.633 4.340 0.002 0.000 0.222 332 L C 1.385 178.363 176.870 0.180 0.000 1.123 332 L CA 0.932 55.824 54.840 0.087 0.000 0.856 332 L CB -0.949 41.129 42.059 0.032 0.000 0.985 332 L HN 0.702 nan 8.230 nan 0.000 0.456 333 F N 0.507 120.416 119.950 -0.068 0.000 2.123 333 F HA -0.052 4.476 4.527 0.002 0.000 0.289 333 F C 1.997 177.805 175.800 0.014 0.000 1.099 333 F CA 1.372 59.298 58.000 -0.123 0.000 1.234 333 F CB -0.514 38.235 39.000 -0.417 0.000 1.034 333 F HN 0.329 nan 8.300 nan 0.000 0.479 334 D N -2.915 117.668 120.400 0.305 0.000 2.500 334 D HA 0.235 4.877 4.640 0.002 0.000 0.218 334 D C 1.572 177.969 176.300 0.161 0.000 1.140 334 D CA 0.851 54.977 54.000 0.210 0.000 0.830 334 D CB 0.158 41.093 40.800 0.226 0.000 1.055 334 D HN 0.331 nan 8.370 nan 0.000 0.512 335 G N 0.542 109.444 108.800 0.171 0.000 2.175 335 G HA2 -0.263 3.698 3.960 0.002 0.000 0.244 335 G HA3 -0.263 3.698 3.960 0.002 0.000 0.244 335 G C 0.509 175.476 174.900 0.111 0.000 0.982 335 G CA 0.422 45.594 45.100 0.120 0.000 0.641 335 G HN 0.820 nan 8.290 nan 0.000 0.527 336 T N -0.779 113.864 114.554 0.148 0.000 2.898 336 T HA 0.591 4.942 4.350 0.002 0.000 0.301 336 T C 0.716 175.467 174.700 0.086 0.000 1.049 336 T CA -0.358 61.808 62.100 0.111 0.000 1.095 336 T CB 1.966 70.910 68.868 0.127 0.000 0.976 336 T HN 0.980 nan 8.240 nan 0.000 0.539 337 L N 2.250 123.503 121.223 0.050 0.000 2.514 337 L HA 0.155 4.496 4.340 0.002 0.000 0.280 337 L C 1.099 177.949 176.870 -0.035 0.000 1.223 337 L CA 0.834 55.699 54.840 0.041 0.000 0.864 337 L CB 0.103 42.198 42.059 0.059 0.000 1.118 337 L HN 0.806 nan 8.230 nan 0.000 0.494 338 Q N 2.941 122.707 119.800 -0.056 0.000 2.171 338 Q HA 0.361 4.702 4.340 0.002 0.000 0.250 338 Q C 0.100 175.888 176.000 -0.353 0.000 0.791 338 Q CA 0.562 56.179 55.803 -0.310 0.000 0.950 338 Q CB 1.523 30.116 28.738 -0.241 0.000 1.151 338 Q HN 0.827 nan 8.270 nan 0.000 0.480 339 G N 1.307 110.158 108.800 0.085 0.000 2.698 339 G HA2 0.659 4.620 3.960 0.002 0.000 0.293 339 G HA3 0.659 4.620 3.960 0.002 0.000 0.293 339 G C -1.124 174.001 174.900 0.375 0.000 1.437 339 G CA -0.519 44.776 45.100 0.325 0.000 0.852 339 G HN 0.071 nan 8.290 nan 0.000 0.499 340 I N -1.744 119.066 120.570 0.400 0.000 3.102 340 I HA 0.671 4.842 4.170 0.002 0.000 0.310 340 I C -1.866 174.463 176.117 0.352 0.000 1.246 340 I CA -1.091 60.390 61.300 0.301 0.000 0.979 340 I CB 2.875 40.987 38.000 0.186 0.000 1.267 340 I HN 0.570 nan 8.210 nan 0.000 0.451 341 H N 2.938 122.127 119.070 0.198 0.000 2.856 341 H HA 0.455 5.012 4.556 0.002 0.000 0.355 341 H C -1.111 174.292 175.328 0.124 0.000 1.079 341 H CA -0.720 55.451 56.048 0.205 0.000 1.240 341 H CB 2.691 32.549 29.762 0.159 0.000 1.701 341 H HN 0.540 nan 8.280 nan 0.000 0.527 342 R N 1.932 122.508 120.500 0.126 0.000 2.347 342 R HA 0.022 4.363 4.340 0.002 0.000 0.304 342 R C 1.282 177.738 176.300 0.259 0.000 1.072 342 R CA 0.290 56.471 56.100 0.134 0.000 0.980 342 R CB 0.744 31.073 30.300 0.049 0.000 0.986 342 R HN 0.797 nan 8.270 nan 0.000 0.448 343 T N -1.556 113.095 114.554 0.161 0.000 2.962 343 T HA -0.120 4.231 4.350 0.002 0.000 0.270 343 T C 0.835 175.596 174.700 0.102 0.000 1.088 343 T CA 1.338 63.513 62.100 0.125 0.000 1.127 343 T CB 0.078 68.987 68.868 0.069 0.000 0.883 343 T HN 0.570 nan 8.240 nan 0.000 0.493 344 D N -0.229 120.225 120.400 0.091 0.000 2.423 344 D HA 0.185 4.826 4.640 0.002 0.000 0.208 344 D C 0.713 177.060 176.300 0.078 0.000 1.068 344 D CA 0.123 54.165 54.000 0.070 0.000 0.860 344 D CB 0.211 41.038 40.800 0.046 0.000 0.992 344 D HN 0.264 nan 8.370 nan 0.000 0.504 345 K N 0.274 120.729 120.400 0.092 0.000 2.444 345 K HA 0.389 4.710 4.320 0.002 0.000 0.252 345 K C -2.689 173.971 176.600 0.099 0.000 0.993 345 K CA -1.944 54.390 56.287 0.079 0.000 0.847 345 K CB 2.177 34.704 32.500 0.045 0.000 1.340 345 K HN -0.257 nan 8.250 nan 0.000 0.446 346 P HA 0.154 nan 4.420 nan 0.000 0.228 346 P C -1.173 176.141 177.300 0.024 0.000 1.748 346 P CA 0.004 63.149 63.100 0.076 0.000 0.909 346 P CB -0.172 31.561 31.700 0.056 0.000 1.882 347 A N 1.914 124.700 122.820 -0.057 0.000 2.330 347 A HA 0.788 5.109 4.320 0.002 0.000 0.313 347 A C -0.744 176.762 177.584 -0.131 0.000 1.124 347 A CA -0.646 51.357 52.037 -0.057 0.000 0.774 347 A CB 0.930 19.901 19.000 -0.048 0.000 1.198 347 A HN 0.284 nan 8.150 nan 0.000 0.465 348 F N 0.728 120.520 119.950 -0.263 0.000 2.668 348 F HA 0.841 5.369 4.527 0.002 0.000 0.309 348 F C -0.377 175.489 175.800 0.110 0.000 1.117 348 F CA -0.401 57.519 58.000 -0.134 0.000 0.951 348 F CB 1.554 40.456 39.000 -0.163 0.000 1.323 348 F HN 0.726 nan 8.300 nan 0.000 0.451 349 S N 1.527 117.258 115.700 0.052 0.000 2.596 349 S HA 0.793 5.264 4.470 0.002 0.000 0.270 349 S C -1.982 172.757 174.600 0.232 0.000 1.155 349 S CA -0.700 57.512 58.200 0.020 0.000 0.827 349 S CB 2.292 65.522 63.200 0.048 0.000 1.130 349 S HN 1.011 nan 8.310 nan 0.000 0.467 350 F N 1.168 120.994 119.950 -0.206 0.000 2.540 350 F HA 0.605 5.133 4.527 0.002 0.000 0.317 350 F C 0.924 176.274 175.800 -0.750 0.000 1.104 350 F CA -0.881 56.860 58.000 -0.431 0.000 0.913 350 F CB 2.554 41.392 39.000 -0.270 0.000 1.170 350 F HN 0.776 nan 8.300 nan 0.000 0.450 351 Q N 3.014 121.883 119.800 -1.551 0.000 2.311 351 Q HA 0.263 4.604 4.340 0.002 0.000 0.203 351 Q C 0.630 175.979 176.000 -1.085 0.000 0.954 351 Q CA 1.023 56.034 55.803 -1.319 0.000 0.885 351 Q CB -0.041 27.972 28.738 -1.208 0.000 0.963 351 Q HN 0.828 nan 8.270 nan 0.000 0.471 352 G N -1.151 106.861 108.800 -1.313 0.000 2.557 352 G HA2 0.264 4.225 3.960 0.002 0.000 0.302 352 G HA3 0.264 4.225 3.960 0.002 0.000 0.302 352 G C -1.070 173.721 174.900 -0.182 0.000 1.311 352 G CA -0.613 44.174 45.100 -0.521 0.000 1.030 352 G HN 0.371 nan 8.290 nan 0.000 0.509 353 H N 0.751 119.929 119.070 0.180 0.000 2.700 353 H HA 0.189 4.746 4.556 0.002 0.000 0.269 353 H C -1.637 173.815 175.328 0.207 0.000 1.222 353 H CA -1.398 54.755 56.048 0.174 0.000 1.254 353 H CB 1.859 31.688 29.762 0.111 0.000 1.413 353 H HN 0.211 nan 8.280 nan 0.000 0.507 354 P HA -0.182 nan 4.420 nan 0.000 0.221 354 P C 1.560 179.103 177.300 0.405 0.000 1.145 354 P CA 1.063 64.272 63.100 0.182 0.000 0.795 354 P CB 0.402 32.043 31.700 -0.097 0.000 0.775 355 E N -0.270 120.195 120.200 0.441 0.000 2.442 355 E HA 0.038 4.389 4.350 0.002 0.000 0.195 355 E C 1.069 177.774 176.600 0.175 0.000 1.030 355 E CA 0.818 57.417 56.400 0.332 0.000 0.869 355 E CB -0.739 29.151 29.700 0.317 0.000 0.857 355 E HN 0.044 nan 8.360 nan 0.000 0.505 356 A N 1.144 124.096 122.820 0.221 0.000 5.481 356 A HA -0.341 3.981 4.320 0.002 0.000 0.318 356 A C 0.843 178.492 177.584 0.108 0.000 1.837 356 A CA 2.370 54.513 52.037 0.177 0.000 0.717 356 A CB -1.937 17.183 19.000 0.200 0.000 1.349 356 A HN 1.008 nan 8.150 nan 0.000 0.388 357 S N -0.681 115.072 115.700 0.088 0.000 3.530 357 S HA -0.008 4.463 4.470 0.002 0.000 0.472 357 S C -2.031 172.581 174.600 0.020 0.000 0.818 357 S CA 0.892 59.114 58.200 0.036 0.000 1.367 357 S CB -0.925 62.285 63.200 0.016 0.000 0.912 357 S HN 1.045 nan 8.310 nan 0.000 0.672 358 P HA 0.825 nan 4.420 nan 0.000 0.284 358 P C 0.578 177.927 177.300 0.081 0.000 1.287 358 P CA 0.619 63.738 63.100 0.032 0.000 0.824 358 P CB 0.995 32.696 31.700 0.002 0.000 1.180 359 G N -0.719 108.138 108.800 0.095 0.000 2.423 359 G HA2 0.035 3.996 3.960 0.002 0.000 0.684 359 G HA3 0.035 3.996 3.960 0.002 0.000 0.684 359 G C -3.164 171.840 174.900 0.174 0.000 1.309 359 G CA -1.009 44.163 45.100 0.119 0.000 0.950 359 G HN 0.482 nan 8.290 nan 0.000 0.587 360 P HA 0.168 nan 4.420 nan 0.000 0.262 360 P C 0.390 177.857 177.300 0.278 0.000 1.182 360 P CA 0.291 63.475 63.100 0.141 0.000 0.761 360 P CB -0.024 31.736 31.700 0.099 0.000 0.795 361 H N 0.504 119.618 119.070 0.074 0.000 2.547 361 H HA -0.038 4.519 4.556 0.002 0.000 0.266 361 H C 0.692 176.063 175.328 0.071 0.000 0.988 361 H CA -0.193 55.904 56.048 0.082 0.000 1.147 361 H CB 0.086 29.892 29.762 0.074 0.000 1.365 361 H HN 0.430 nan 8.280 nan 0.000 0.589 362 D N 1.396 121.903 120.400 0.178 0.000 2.190 362 D HA -0.152 4.489 4.640 0.002 0.000 0.200 362 D C 1.957 178.292 176.300 0.059 0.000 0.992 362 D CA 1.157 55.218 54.000 0.102 0.000 0.854 362 D CB 0.006 40.852 40.800 0.077 0.000 0.936 362 D HN 0.454 nan 8.370 nan 0.000 0.462 363 A N -0.176 122.674 122.820 0.051 0.000 2.308 363 A HA 0.468 4.789 4.320 0.002 0.000 0.217 363 A C 2.077 179.640 177.584 -0.035 0.000 1.216 363 A CA 0.790 52.775 52.037 -0.088 0.000 0.864 363 A CB -0.090 18.766 19.000 -0.239 0.000 0.902 363 A HN 0.138 nan 8.150 nan 0.000 0.499 364 A N 1.919 124.801 122.820 0.104 0.000 1.927 364 A HA -0.122 4.199 4.320 0.002 0.000 0.220 364 A C 0.178 177.896 177.584 0.223 0.000 1.185 364 A CA 2.054 54.225 52.037 0.223 0.000 0.639 364 A CB -1.553 17.535 19.000 0.147 0.000 0.820 364 A HN 0.475 nan 8.150 nan 0.000 0.451 365 P HA -0.107 nan 4.420 nan 0.000 0.226 365 P C 1.213 178.542 177.300 0.049 0.000 1.146 365 P CA 0.650 63.795 63.100 0.075 0.000 0.773 365 P CB -0.167 31.550 31.700 0.028 0.000 0.772 366 L N -2.110 119.093 121.223 -0.034 0.000 2.131 366 L HA -0.119 4.222 4.340 0.002 0.000 0.210 366 L C 2.361 179.176 176.870 -0.091 0.000 1.092 366 L CA 1.550 56.331 54.840 -0.099 0.000 0.759 366 L CB -1.029 40.857 42.059 -0.288 0.000 0.903 366 L HN -0.146 nan 8.230 nan 0.000 0.435 367 F N 0.039 119.993 119.950 0.007 0.000 2.102 367 F HA -0.258 4.270 4.527 0.002 0.000 0.298 367 F C 2.360 178.199 175.800 0.065 0.000 1.105 367 F CA 1.546 59.580 58.000 0.056 0.000 1.239 367 F CB -0.648 38.420 39.000 0.113 0.000 0.991 367 F HN 0.160 nan 8.300 nan 0.000 0.474 368 D N -1.056 119.493 120.400 0.248 0.000 2.172 368 D HA -0.275 4.367 4.640 0.002 0.000 0.196 368 D C 1.995 178.356 176.300 0.102 0.000 0.999 368 D CA 1.925 56.010 54.000 0.142 0.000 0.856 368 D CB -0.666 40.196 40.800 0.103 0.000 0.934 368 D HN 0.365 nan 8.370 nan 0.000 0.453 369 H N -0.120 118.918 119.070 -0.053 0.000 2.389 369 H HA -0.104 4.453 4.556 0.002 0.000 0.299 369 H C 1.777 177.027 175.328 -0.131 0.000 1.081 369 H CA 0.899 56.832 56.048 -0.191 0.000 1.345 369 H CB -0.486 29.012 29.762 -0.441 0.000 1.393 369 H HN 0.027 nan 8.280 nan 0.000 0.520 370 F N 1.096 120.863 119.950 -0.304 0.000 2.102 370 F HA -0.146 4.382 4.527 0.002 0.000 0.298 370 F C 1.995 177.688 175.800 -0.179 0.000 1.105 370 F CA 0.948 58.843 58.000 -0.175 0.000 1.239 370 F CB -0.751 38.172 39.000 -0.127 0.000 0.991 370 F HN 0.147 nan 8.300 nan 0.000 0.474 371 I N 0.653 121.142 120.570 -0.134 0.000 2.208 371 I HA -0.296 3.875 4.170 0.002 0.000 0.245 371 I C 2.447 178.397 176.117 -0.279 0.000 1.097 371 I CA 1.463 62.582 61.300 -0.302 0.000 1.363 371 I CB -1.587 36.348 38.000 -0.110 0.000 1.051 371 I HN 0.294 nan 8.210 nan 0.000 0.413 372 E N 0.667 120.775 120.200 -0.153 0.000 2.118 372 E HA -0.203 4.148 4.350 0.002 0.000 0.195 372 E C 2.436 178.961 176.600 -0.126 0.000 0.992 372 E CA 0.960 57.297 56.400 -0.104 0.000 0.804 372 E CB 0.047 29.736 29.700 -0.018 0.000 0.741 372 E HN 0.452 nan 8.360 nan 0.000 0.458 373 L N 0.183 121.298 121.223 -0.179 0.000 2.044 373 L HA -0.163 4.178 4.340 0.002 0.000 0.205 373 L C 2.441 179.255 176.870 -0.095 0.000 1.075 373 L CA 0.768 55.542 54.840 -0.111 0.000 0.747 373 L CB -0.347 41.665 42.059 -0.077 0.000 0.903 373 L HN 0.194 nan 8.230 nan 0.000 0.435 374 I N 0.034 120.463 120.570 -0.235 0.000 2.142 374 I HA -0.303 3.868 4.170 0.002 0.000 0.240 374 I C 2.409 178.391 176.117 -0.224 0.000 1.078 374 I CA 1.422 62.548 61.300 -0.290 0.000 1.343 374 I CB -0.311 37.315 38.000 -0.624 0.000 1.046 374 I HN 0.236 nan 8.210 nan 0.000 0.405 375 E N 0.058 120.056 120.200 -0.336 0.000 2.273 375 E HA -0.328 4.023 4.350 0.002 0.000 0.198 375 E C 2.079 178.648 176.600 -0.051 0.000 1.002 375 E CA 1.441 57.728 56.400 -0.187 0.000 0.828 375 E CB -0.078 29.548 29.700 -0.124 0.000 0.747 375 E HN 0.571 nan 8.360 nan 0.000 0.491 376 Q N -0.533 119.250 119.800 -0.028 0.000 2.297 376 Q HA -0.130 4.211 4.340 0.002 0.000 0.203 376 Q C 1.918 177.952 176.000 0.057 0.000 0.931 376 Q CA 0.405 56.217 55.803 0.015 0.000 0.885 376 Q CB -0.212 28.539 28.738 0.022 0.000 0.991 376 Q HN 0.408 nan 8.270 nan 0.000 0.498 377 Y N 1.385 121.651 120.300 -0.055 0.000 2.114 377 Y HA -0.164 4.387 4.550 0.002 0.000 0.284 377 Y C 2.048 177.937 175.900 -0.019 0.000 1.143 377 Y CA 1.786 59.867 58.100 -0.032 0.000 1.135 377 Y CB 0.127 38.560 38.460 -0.045 0.000 0.980 377 Y HN 0.023 nan 8.280 nan 0.000 0.499 378 R N 0.305 120.767 120.500 -0.062 0.000 2.241 378 R HA -0.145 4.197 4.340 0.002 0.000 0.224 378 R C 2.104 178.351 176.300 -0.089 0.000 1.101 378 R CA 1.267 57.301 56.100 -0.111 0.000 0.995 378 R CB -0.169 30.145 30.300 0.024 0.000 0.870 378 R HN 0.295 nan 8.270 nan 0.000 0.463 379 K N -0.266 120.099 120.400 -0.058 0.000 2.365 379 K HA -0.002 4.319 4.320 0.002 0.000 0.199 379 K C 0.177 176.741 176.600 -0.060 0.000 1.045 379 K CA 0.795 57.059 56.287 -0.037 0.000 0.962 379 K CB 0.409 32.901 32.500 -0.013 0.000 0.759 379 K HN 0.020 nan 8.250 nan 0.000 0.469 380 T N 0.000 114.486 114.554 -0.113 0.000 3.816 380 T HA 0.000 4.351 4.350 0.002 0.000 0.228 380 T CA 0.000 62.018 62.100 -0.137 0.000 1.349 380 T CB 0.000 68.811 68.868 -0.095 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658