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 1unn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKFTVEREHL LKPLQQVSGP LGGRPTLPIL GNLLLQVADG TLSLTGTDLE DATA SEQUENCE MEMVARVALV QPHEPGATTV PARKFFDICR GLPEGAEIAV QLEGERMLVR DATA SEQUENCE SGRSRFSLST LPAADFPNLD DWQSEVEFTL PQATMKRLIE ATQFSMAHQD DATA SEQUENCE VRYYLNGMLF ETEGEELRTV ATDGHRLAVC SMPIGQSLPS HSVIVPRKGV DATA SEQUENCE IELMRMLDGG DNPLRVQIGS NNIRAHVGDF IFTSKLVDGR FPDYRRVLPK DATA SEQUENCE NPDKHLEAGC DLLKQAFARA AILSNEKFRG VRLYVSENQL KITANNPEQE DATA SEQUENCE EAEEILDVTY SGAEMEIGFN VSYVLDVLNA LKCENVRMML TDSVSSVQIE DATA SEQUENCE DAASQSAAYV VMPMRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.335 176.300 0.059 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.638 32.600 0.064 0.000 1.302 2 K N 4.886 125.355 120.400 0.115 0.000 2.498 2 K HA 0.825 5.145 4.320 0.000 0.000 0.254 2 K C -1.786 174.945 176.600 0.218 0.000 0.933 2 K CA -0.520 55.805 56.287 0.063 0.000 0.806 2 K CB 2.738 35.260 32.500 0.037 0.000 1.301 2 K HN 0.594 nan 8.250 nan 0.000 0.432 3 F N -2.147 117.837 119.950 0.058 0.000 2.713 3 F HA 0.570 5.098 4.527 0.000 0.000 0.311 3 F C -1.171 174.666 175.800 0.061 0.000 1.141 3 F CA -0.861 57.185 58.000 0.077 0.000 0.939 3 F CB 1.815 40.844 39.000 0.048 0.000 1.325 3 F HN 0.188 nan 8.300 nan 0.000 0.453 4 T N 2.051 116.782 114.554 0.294 0.000 2.879 4 T HA 0.707 5.057 4.350 0.000 0.000 0.290 4 T C -1.343 173.492 174.700 0.226 0.000 0.993 4 T CA -0.629 61.580 62.100 0.182 0.000 0.975 4 T CB 1.770 70.691 68.868 0.087 0.000 0.981 4 T HN 0.651 nan 8.240 nan 0.000 0.439 5 V N 2.051 122.101 119.914 0.227 0.000 2.925 5 V HA 0.468 4.588 4.120 0.000 0.000 0.311 5 V C -0.220 175.912 176.094 0.065 0.000 1.104 5 V CA -1.024 61.341 62.300 0.110 0.000 0.954 5 V CB 2.306 34.222 31.823 0.155 0.000 1.022 5 V HN 0.781 nan 8.190 nan 0.000 0.427 6 E N 2.620 122.801 120.200 -0.031 0.000 2.354 6 E HA 0.159 4.509 4.350 0.000 0.000 0.269 6 E C 1.052 177.726 176.600 0.124 0.000 1.036 6 E CA -0.186 56.240 56.400 0.044 0.000 0.876 6 E CB 1.157 30.875 29.700 0.029 0.000 1.009 6 E HN 0.641 nan 8.360 nan 0.000 0.416 7 R N 3.234 123.789 120.500 0.092 0.000 2.096 7 R HA -0.221 4.119 4.340 0.000 0.000 0.240 7 R C 1.160 177.507 176.300 0.078 0.000 1.139 7 R CA 2.278 58.409 56.100 0.053 0.000 0.952 7 R CB 0.065 30.371 30.300 0.011 0.000 0.854 7 R HN 0.446 nan 8.270 nan 0.000 0.436 8 E N -0.767 119.501 120.200 0.113 0.000 2.478 8 E HA -0.081 4.270 4.350 0.000 0.000 0.198 8 E C 1.333 177.968 176.600 0.058 0.000 1.046 8 E CA 0.682 57.123 56.400 0.067 0.000 0.870 8 E CB 0.045 29.758 29.700 0.021 0.000 0.818 8 E HN 0.543 nan 8.360 nan 0.000 0.527 9 H N -1.049 118.037 119.070 0.026 0.000 2.535 9 H HA 0.059 4.615 4.556 0.000 0.000 0.273 9 H C 1.286 176.628 175.328 0.024 0.000 0.983 9 H CA 0.467 56.529 56.048 0.024 0.000 1.238 9 H CB 0.522 30.292 29.762 0.013 0.000 1.412 9 H HN 0.114 nan 8.280 nan 0.000 0.562 10 L N 0.395 121.710 121.223 0.154 0.000 2.408 10 L HA 0.048 4.388 4.340 0.000 0.000 0.215 10 L C 2.117 179.046 176.870 0.098 0.000 1.081 10 L CA 0.654 55.553 54.840 0.098 0.000 0.840 10 L CB -0.148 41.958 42.059 0.077 0.000 1.002 10 L HN 0.119 nan 8.230 nan 0.000 0.468 11 L N -0.359 120.924 121.223 0.099 0.000 1.994 11 L HA -0.265 4.075 4.340 0.000 0.000 0.208 11 L C 2.513 179.515 176.870 0.221 0.000 1.071 11 L CA 1.875 56.821 54.840 0.177 0.000 0.745 11 L CB -0.610 41.532 42.059 0.138 0.000 0.892 11 L HN 0.279 nan 8.230 nan 0.000 0.431 12 K N 0.180 120.678 120.400 0.165 0.000 2.057 12 K HA -0.127 4.193 4.320 0.000 0.000 0.206 12 K C -0.529 176.217 176.600 0.243 0.000 1.050 12 K CA 1.149 57.533 56.287 0.161 0.000 0.935 12 K CB -0.722 31.864 32.500 0.144 0.000 0.715 12 K HN 0.138 nan 8.250 nan 0.000 0.439 13 P HA -0.158 nan 4.420 nan 0.000 0.215 13 P C 1.241 178.660 177.300 0.198 0.000 1.153 13 P CA 1.209 64.487 63.100 0.297 0.000 0.853 13 P CB 0.023 31.757 31.700 0.057 0.000 0.788 14 L N -0.971 120.343 121.223 0.152 0.000 2.046 14 L HA -0.209 4.131 4.340 0.000 0.000 0.208 14 L C 2.708 179.552 176.870 -0.042 0.000 1.077 14 L CA 1.594 56.507 54.840 0.122 0.000 0.747 14 L CB -0.846 41.350 42.059 0.229 0.000 0.896 14 L HN 0.025 nan 8.230 nan 0.000 0.432 15 Q N -0.782 118.926 119.800 -0.152 0.000 2.050 15 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 15 Q C 2.321 178.233 176.000 -0.146 0.000 0.980 15 Q CA 1.223 56.821 55.803 -0.341 0.000 0.840 15 Q CB -0.091 28.479 28.738 -0.280 0.000 0.898 15 Q HN 0.446 nan 8.270 nan 0.000 0.424 16 Q N -0.092 119.695 119.800 -0.021 0.000 2.096 16 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 16 Q C 2.242 178.285 176.000 0.071 0.000 0.982 16 Q CA 1.803 57.612 55.803 0.010 0.000 0.850 16 Q CB -0.296 28.495 28.738 0.089 0.000 0.901 16 Q HN 0.460 nan 8.270 nan 0.000 0.422 17 V N -2.818 117.162 119.914 0.110 0.000 3.129 17 V HA 0.111 4.231 4.120 0.000 0.000 0.259 17 V C 0.782 176.924 176.094 0.080 0.000 1.116 17 V CA 0.392 62.764 62.300 0.119 0.000 1.127 17 V CB 0.167 32.062 31.823 0.120 0.000 0.742 17 V HN -0.041 nan 8.190 nan 0.000 0.474 18 S N 1.071 116.781 115.700 0.017 0.000 2.512 18 S HA 0.775 5.245 4.470 0.000 0.000 0.291 18 S C 0.673 175.240 174.600 -0.055 0.000 1.151 18 S CA 0.213 58.407 58.200 -0.010 0.000 1.120 18 S CB 0.781 63.931 63.200 -0.083 0.000 1.029 18 S HN 0.833 nan 8.310 nan 0.000 0.485 19 G N 3.673 112.467 108.800 -0.010 0.000 4.339 19 G HA2 0.068 4.028 3.960 0.000 0.000 0.163 19 G HA3 0.068 4.028 3.960 0.000 0.000 0.163 19 G C -2.168 172.742 174.900 0.016 0.000 1.118 19 G CA -0.311 44.778 45.100 -0.018 0.000 1.022 19 G HN 0.465 nan 8.290 nan 0.000 0.337 20 P HA 0.188 nan 4.420 nan 0.000 0.239 20 P C 0.967 178.304 177.300 0.061 0.000 1.184 20 P CA 0.440 63.591 63.100 0.085 0.000 0.760 20 P CB 0.052 31.833 31.700 0.135 0.000 0.884 21 L N -0.635 120.619 121.223 0.051 0.000 2.672 21 L HA 0.239 4.579 4.340 0.000 0.000 0.236 21 L C 1.403 178.293 176.870 0.033 0.000 1.186 21 L CA -0.308 54.562 54.840 0.049 0.000 0.977 21 L CB -1.464 40.630 42.059 0.059 0.000 1.203 21 L HN -0.090 nan 8.230 nan 0.000 0.448 22 G N -0.283 108.532 108.800 0.026 0.000 2.391 22 G HA2 0.216 4.177 3.960 0.000 0.000 0.231 22 G HA3 0.216 4.177 3.960 0.000 0.000 0.231 22 G C 1.034 175.948 174.900 0.023 0.000 1.107 22 G CA 0.322 45.434 45.100 0.020 0.000 0.863 22 G HN 0.651 nan 8.290 nan 0.000 0.482 23 G N 1.778 110.591 108.800 0.021 0.000 2.581 23 G HA2 -0.320 3.640 3.960 0.000 0.000 0.291 23 G HA3 -0.320 3.640 3.960 0.000 0.000 0.291 23 G C 0.546 175.461 174.900 0.026 0.000 1.277 23 G CA 0.699 45.812 45.100 0.023 0.000 0.959 23 G HN 0.952 nan 8.290 nan 0.000 0.554 24 R N 1.410 121.925 120.500 0.025 0.000 2.410 24 R HA 0.521 4.861 4.340 0.000 0.000 0.288 24 R C -1.557 174.758 176.300 0.025 0.000 1.051 24 R CA -0.875 55.241 56.100 0.027 0.000 1.021 24 R CB 0.744 31.058 30.300 0.024 0.000 1.032 24 R HN 0.545 nan 8.270 nan 0.000 0.481 25 P HA 0.221 nan 4.420 nan 0.000 0.281 25 P C -0.314 176.996 177.300 0.017 0.000 1.264 25 P CA -0.471 62.644 63.100 0.024 0.000 0.824 25 P CB 1.512 33.231 31.700 0.032 0.000 1.092 26 T N -2.025 112.535 114.554 0.010 0.000 3.042 26 T HA 0.233 4.583 4.350 0.000 0.000 0.245 26 T C 0.907 175.609 174.700 0.004 0.000 1.029 26 T CA 0.177 62.280 62.100 0.005 0.000 1.120 26 T CB -0.039 68.828 68.868 -0.002 0.000 0.917 26 T HN 0.165 nan 8.240 nan 0.000 0.467 27 L N 2.023 123.246 121.223 0.001 0.000 2.329 27 L HA 0.380 4.720 4.340 0.000 0.000 0.279 27 L C -1.790 175.089 176.870 0.015 0.000 1.014 27 L CA -2.668 52.173 54.840 0.001 0.000 0.814 27 L CB 2.555 44.605 42.059 -0.015 0.000 1.257 27 L HN -0.132 nan 8.230 nan 0.000 0.424 28 P HA -0.194 nan 4.420 nan 0.000 0.216 28 P C 1.561 178.897 177.300 0.059 0.000 1.153 28 P CA 1.333 64.457 63.100 0.040 0.000 0.858 28 P CB 0.341 32.064 31.700 0.038 0.000 0.789 29 I N -1.557 119.048 120.570 0.058 0.000 2.700 29 I HA -0.179 3.991 4.170 0.000 0.000 0.261 29 I C 1.290 177.481 176.117 0.123 0.000 1.219 29 I CA 0.840 62.205 61.300 0.109 0.000 1.463 29 I CB -0.104 37.962 38.000 0.111 0.000 1.092 29 I HN -0.155 nan 8.210 nan 0.000 0.452 30 L N 0.178 121.431 121.223 0.051 0.000 2.492 30 L HA 0.105 4.445 4.340 0.000 0.000 0.223 30 L C 2.245 179.172 176.870 0.094 0.000 1.132 30 L CA 1.164 56.026 54.840 0.037 0.000 0.850 30 L CB -1.358 40.696 42.059 -0.008 0.000 0.966 30 L HN 0.243 nan 8.230 nan 0.000 0.454 31 G N -1.492 107.366 108.800 0.097 0.000 3.141 31 G HA2 -0.025 3.935 3.960 0.000 0.000 0.218 31 G HA3 -0.025 3.935 3.960 0.000 0.000 0.218 31 G C 0.565 175.542 174.900 0.129 0.000 1.170 31 G CA -0.178 44.981 45.100 0.099 0.000 0.769 31 G HN 0.272 nan 8.290 nan 0.000 0.546 32 N N -0.143 118.663 118.700 0.176 0.000 2.472 32 N HA 0.574 5.315 4.740 0.000 0.000 0.289 32 N C -0.588 175.039 175.510 0.195 0.000 1.156 32 N CA -0.508 52.645 53.050 0.171 0.000 0.940 32 N CB 1.773 40.355 38.487 0.159 0.000 1.200 32 N HN -0.088 nan 8.380 nan 0.000 0.511 33 L N 1.159 122.424 121.223 0.069 0.000 2.322 33 L HA 0.456 4.796 4.340 0.000 0.000 0.279 33 L C -0.307 176.385 176.870 -0.297 0.000 1.036 33 L CA -1.124 53.686 54.840 -0.050 0.000 0.807 33 L CB 1.256 43.345 42.059 0.049 0.000 1.226 33 L HN 0.270 nan 8.230 nan 0.000 0.433 34 L N 3.681 124.486 121.223 -0.696 0.000 2.331 34 L HA 0.418 4.758 4.340 0.000 0.000 0.278 34 L C -0.915 175.746 176.870 -0.347 0.000 1.106 34 L CA 0.182 54.570 54.840 -0.752 0.000 0.824 34 L CB 0.816 42.071 42.059 -1.340 0.000 1.142 34 L HN 0.336 nan 8.230 nan 0.000 0.443 35 L N 5.363 126.453 121.223 -0.223 0.000 2.341 35 L HA 0.598 4.938 4.340 0.000 0.000 0.278 35 L C -0.551 176.255 176.870 -0.108 0.000 1.005 35 L CA -0.035 54.730 54.840 -0.124 0.000 0.818 35 L CB 1.910 43.945 42.059 -0.039 0.000 1.259 35 L HN 0.654 nan 8.230 nan 0.000 0.418 36 Q N 2.301 122.033 119.800 -0.113 0.000 2.285 36 Q HA 0.630 4.971 4.340 0.000 0.000 0.269 36 Q C -1.409 174.535 176.000 -0.093 0.000 1.030 36 Q CA -0.691 55.063 55.803 -0.082 0.000 0.788 36 Q CB 3.144 31.832 28.738 -0.084 0.000 1.266 36 Q HN 0.299 nan 8.270 nan 0.000 0.438 37 V N 1.667 121.555 119.914 -0.043 0.000 2.394 37 V HA 0.855 4.975 4.120 0.000 0.000 0.282 37 V C -0.537 175.543 176.094 -0.023 0.000 1.031 37 V CA -0.333 61.937 62.300 -0.050 0.000 0.881 37 V CB 1.230 33.079 31.823 0.043 0.000 0.982 37 V HN 0.844 nan 8.190 nan 0.000 0.451 38 A N 3.547 126.336 122.820 -0.052 0.000 2.459 38 A HA 0.708 5.028 4.320 0.000 0.000 0.296 38 A C -0.275 177.291 177.584 -0.030 0.000 1.039 38 A CA 0.183 52.207 52.037 -0.022 0.000 0.698 38 A CB 1.408 20.389 19.000 -0.031 0.000 1.261 38 A HN 1.068 nan 8.150 nan 0.000 0.405 39 D N 1.364 121.774 120.400 0.018 0.000 3.528 39 D HA -0.206 4.434 4.640 0.000 0.000 0.163 39 D C 1.005 177.318 176.300 0.021 0.000 1.069 39 D CA 2.999 57.019 54.000 0.033 0.000 1.082 39 D CB -1.190 39.604 40.800 -0.009 0.000 0.538 39 D HN 1.396 nan 8.370 nan 0.000 0.579 40 G N -0.730 108.034 108.800 -0.061 0.000 3.820 40 G HA2 0.479 4.439 3.960 0.000 0.000 0.293 40 G HA3 0.479 4.439 3.960 0.000 0.000 0.293 40 G C -0.486 174.250 174.900 -0.274 0.000 1.152 40 G CA 0.538 45.510 45.100 -0.214 0.000 0.921 40 G HN 0.420 nan 8.290 nan 0.000 0.544 41 T N 0.732 115.139 114.554 -0.244 0.000 2.861 41 T HA 0.444 4.794 4.350 0.000 0.000 0.287 41 T C -1.179 173.370 174.700 -0.252 0.000 1.003 41 T CA -0.471 61.498 62.100 -0.218 0.000 0.977 41 T CB 2.416 71.197 68.868 -0.145 0.000 0.996 41 T HN 0.076 nan 8.240 nan 0.000 0.448 42 L N 3.162 124.208 121.223 -0.294 0.000 2.275 42 L HA 0.679 5.019 4.340 0.000 0.000 0.288 42 L C -0.277 176.442 176.870 -0.251 0.000 1.046 42 L CA 0.139 54.776 54.840 -0.338 0.000 0.805 42 L CB 1.022 42.748 42.059 -0.556 0.000 1.193 42 L HN 0.557 nan 8.230 nan 0.000 0.426 43 S N 5.690 121.270 115.700 -0.201 0.000 2.509 43 S HA 0.776 5.246 4.470 0.000 0.000 0.297 43 S C -0.977 173.535 174.600 -0.147 0.000 1.118 43 S CA -0.608 57.494 58.200 -0.163 0.000 1.074 43 S CB 1.364 64.487 63.200 -0.129 0.000 1.038 43 S HN 0.435 nan 8.310 nan 0.000 0.498 44 L N 2.757 123.911 121.223 -0.115 0.000 2.385 44 L HA 0.591 4.931 4.340 0.000 0.000 0.273 44 L C -0.085 176.754 176.870 -0.051 0.000 0.990 44 L CA -0.238 54.558 54.840 -0.073 0.000 0.821 44 L CB 1.270 43.323 42.059 -0.011 0.000 1.279 44 L HN 0.613 nan 8.230 nan 0.000 0.412 45 T N 1.637 116.143 114.554 -0.081 0.000 2.841 45 T HA 0.728 5.078 4.350 0.000 0.000 0.285 45 T C 0.116 174.886 174.700 0.117 0.000 0.991 45 T CA -0.658 61.453 62.100 0.018 0.000 0.966 45 T CB 2.058 70.939 68.868 0.022 0.000 0.962 45 T HN 0.762 nan 8.240 nan 0.000 0.438 46 G N 0.865 109.794 108.800 0.215 0.000 2.416 46 G HA2 0.648 4.609 3.960 0.000 0.000 0.329 46 G HA3 0.648 4.609 3.960 0.000 0.000 0.329 46 G C -0.898 174.168 174.900 0.276 0.000 1.173 46 G CA -0.490 44.774 45.100 0.274 0.000 0.929 46 G HN 0.711 nan 8.290 nan 0.000 0.475 47 T N -0.564 114.134 114.554 0.240 0.000 2.900 47 T HA 0.455 4.805 4.350 0.000 0.000 0.303 47 T C -0.926 173.780 174.700 0.010 0.000 1.142 47 T CA -0.492 61.652 62.100 0.073 0.000 1.007 47 T CB 1.847 70.670 68.868 -0.075 0.000 1.156 47 T HN 0.570 nan 8.240 nan 0.000 0.490 48 D N 3.250 123.647 120.400 -0.004 0.000 2.623 48 D HA 0.265 4.905 4.640 0.000 0.000 0.252 48 D C 1.534 177.802 176.300 -0.052 0.000 1.294 48 D CA -0.288 53.700 54.000 -0.020 0.000 0.824 48 D CB -0.457 40.349 40.800 0.011 0.000 1.070 48 D HN 0.593 nan 8.370 nan 0.000 0.487 49 L N -0.837 120.332 121.223 -0.091 0.000 4.977 49 L HA -0.301 4.039 4.340 0.000 0.000 0.398 49 L C 1.190 178.012 176.870 -0.079 0.000 0.818 49 L CA 1.871 56.649 54.840 -0.103 0.000 2.090 49 L CB -0.962 41.040 42.059 -0.096 0.000 1.320 49 L HN 0.187 nan 8.230 nan 0.000 0.615 50 E N 0.116 120.281 120.200 -0.057 0.000 2.276 50 E HA 0.152 4.503 4.350 0.000 0.000 0.193 50 E C 0.830 177.381 176.600 -0.081 0.000 0.983 50 E CA 1.231 57.595 56.400 -0.060 0.000 0.861 50 E CB 0.414 30.096 29.700 -0.030 0.000 0.817 50 E HN 0.721 nan 8.360 nan 0.000 0.485 51 M N -0.269 119.295 119.600 -0.060 0.000 2.813 51 M HA 0.546 5.026 4.480 0.000 0.000 0.270 51 M C -1.666 174.602 176.300 -0.053 0.000 1.267 51 M CA -0.876 54.354 55.300 -0.117 0.000 0.822 51 M CB 2.797 35.395 32.600 -0.004 0.000 1.671 51 M HN -0.160 nan 8.290 nan 0.000 0.468 52 E N 1.060 121.203 120.200 -0.096 0.000 2.390 52 E HA 0.702 5.052 4.350 0.000 0.000 0.280 52 E C -1.851 174.808 176.600 0.098 0.000 0.992 52 E CA -1.001 55.424 56.400 0.040 0.000 0.790 52 E CB 2.592 32.316 29.700 0.041 0.000 1.248 52 E HN 0.762 nan 8.360 nan 0.000 0.447 53 M N 2.330 122.043 119.600 0.189 0.000 2.326 53 M HA 0.526 5.006 4.480 0.000 0.000 0.306 53 M C -2.227 174.167 176.300 0.158 0.000 1.054 53 M CA -0.691 54.751 55.300 0.236 0.000 0.922 53 M CB 2.227 34.992 32.600 0.275 0.000 1.632 53 M HN 0.476 nan 8.290 nan 0.000 0.436 54 V N 4.117 124.099 119.914 0.114 0.000 2.588 54 V HA 0.956 5.076 4.120 0.000 0.000 0.304 54 V C -0.535 175.546 176.094 -0.022 0.000 1.042 54 V CA -0.641 61.675 62.300 0.027 0.000 0.877 54 V CB 1.468 33.275 31.823 -0.027 0.000 0.996 54 V HN 1.028 nan 8.190 nan 0.000 0.425 55 A N 5.644 128.406 122.820 -0.096 0.000 2.355 55 A HA 0.917 5.237 4.320 0.000 0.000 0.324 55 A C -0.405 177.004 177.584 -0.292 0.000 1.117 55 A CA -0.828 51.002 52.037 -0.344 0.000 0.785 55 A CB 1.364 20.132 19.000 -0.386 0.000 1.254 55 A HN 0.757 nan 8.150 nan 0.000 0.453 56 R N 0.790 121.083 120.500 -0.345 0.000 2.562 56 R HA 0.629 4.969 4.340 0.000 0.000 0.298 56 R C -1.588 174.575 176.300 -0.228 0.000 0.961 56 R CA -0.638 55.324 56.100 -0.230 0.000 0.881 56 R CB 2.026 32.225 30.300 -0.168 0.000 1.159 56 R HN 0.418 nan 8.270 nan 0.000 0.450 57 V N 1.849 121.648 119.914 -0.192 0.000 2.531 57 V HA 0.403 4.524 4.120 0.000 0.000 0.301 57 V C 0.045 176.052 176.094 -0.145 0.000 1.034 57 V CA -1.019 61.194 62.300 -0.146 0.000 0.865 57 V CB 1.792 33.525 31.823 -0.150 0.000 0.995 57 V HN 0.936 nan 8.190 nan 0.000 0.424 58 A N 5.773 128.540 122.820 -0.088 0.000 2.440 58 A HA 0.650 4.970 4.320 0.000 0.000 0.251 58 A C -0.384 177.126 177.584 -0.123 0.000 1.089 58 A CA -0.067 51.914 52.037 -0.094 0.000 0.779 58 A CB 0.038 19.017 19.000 -0.036 0.000 1.022 58 A HN 0.814 nan 8.150 nan 0.000 0.492 59 L N 3.799 124.911 121.223 -0.184 0.000 2.262 59 L HA 0.273 4.613 4.340 0.000 0.000 0.288 59 L C 1.015 177.851 176.870 -0.058 0.000 1.035 59 L CA -0.351 54.381 54.840 -0.180 0.000 0.820 59 L CB 1.510 43.328 42.059 -0.402 0.000 1.204 59 L HN 0.654 nan 8.230 nan 0.000 0.424 60 V N 3.401 123.304 119.914 -0.017 0.000 3.307 60 V HA 0.082 4.202 4.120 0.000 0.000 0.253 60 V C 1.088 177.224 176.094 0.070 0.000 1.149 60 V CA 0.614 62.929 62.300 0.026 0.000 1.112 60 V CB 0.287 32.105 31.823 -0.010 0.000 0.777 60 V HN 0.790 nan 8.190 nan 0.000 0.464 61 Q N 1.348 121.196 119.800 0.080 0.000 2.312 61 Q HA 0.321 4.661 4.340 0.000 0.000 0.236 61 Q C -2.322 173.799 176.000 0.203 0.000 0.965 61 Q CA -1.931 53.933 55.803 0.102 0.000 0.894 61 Q CB 0.146 28.928 28.738 0.074 0.000 1.225 61 Q HN 0.265 nan 8.270 nan 0.000 0.478 62 P HA -0.100 nan 4.420 nan 0.000 0.265 62 P C -1.078 176.271 177.300 0.083 0.000 1.187 62 P CA 0.825 63.921 63.100 -0.006 0.000 0.766 62 P CB 0.392 32.076 31.700 -0.027 0.000 0.820 63 H N -0.391 118.707 119.070 0.046 0.000 2.981 63 H HA 0.547 5.103 4.556 0.000 0.000 0.327 63 H C -1.274 174.084 175.328 0.050 0.000 1.342 63 H CA -0.962 55.130 56.048 0.074 0.000 1.123 63 H CB 1.475 31.293 29.762 0.094 0.000 1.851 63 H HN 0.352 nan 8.280 nan 0.000 0.531 64 E N 1.337 121.650 120.200 0.188 0.000 2.292 64 E HA 0.305 4.656 4.350 0.000 0.000 0.272 64 E C -2.899 173.785 176.600 0.139 0.000 0.881 64 E CA -2.047 54.417 56.400 0.107 0.000 0.754 64 E CB 3.403 33.132 29.700 0.049 0.000 1.201 64 E HN 0.334 nan 8.360 nan 0.000 0.425 65 P HA 0.356 nan 4.420 nan 0.000 0.274 65 P C -0.032 177.303 177.300 0.059 0.000 1.246 65 P CA 0.063 63.214 63.100 0.085 0.000 0.795 65 P CB 1.140 32.874 31.700 0.058 0.000 1.006 66 G N -1.042 107.784 108.800 0.043 0.000 2.369 66 G HA2 0.515 4.475 3.960 0.000 0.000 0.293 66 G HA3 0.515 4.475 3.960 0.000 0.000 0.293 66 G C -2.138 172.771 174.900 0.016 0.000 1.301 66 G CA 0.017 45.133 45.100 0.026 0.000 0.913 66 G HN 0.634 nan 8.290 nan 0.000 0.540 67 A N -1.471 121.350 122.820 0.002 0.000 2.604 67 A HA 1.055 5.375 4.320 0.000 0.000 0.295 67 A C -0.349 177.218 177.584 -0.029 0.000 1.067 67 A CA 0.550 52.575 52.037 -0.020 0.000 0.683 67 A CB 1.700 20.679 19.000 -0.034 0.000 1.281 67 A HN 2.285 nan 8.150 nan 0.000 0.407 68 T N -0.638 113.881 114.554 -0.058 0.000 2.677 68 T HA 0.731 5.081 4.350 0.000 0.000 0.305 68 T C -1.077 173.554 174.700 -0.114 0.000 1.569 68 T CA 0.434 62.497 62.100 -0.062 0.000 0.984 68 T CB 1.382 70.219 68.868 -0.052 0.000 1.629 68 T HN 2.059 nan 8.240 nan 0.000 0.494 69 T N -0.390 114.108 114.554 -0.093 0.000 2.887 69 T HA 0.817 5.167 4.350 0.000 0.000 0.288 69 T C -0.417 174.240 174.700 -0.071 0.000 1.021 69 T CA -0.363 61.670 62.100 -0.113 0.000 1.000 69 T CB 1.148 69.987 68.868 -0.049 0.000 1.034 69 T HN 1.302 nan 8.240 nan 0.000 0.467 70 V N -1.542 118.328 119.914 -0.074 0.000 3.049 70 V HA 0.791 4.911 4.120 0.000 0.000 0.309 70 V C -3.261 172.849 176.094 0.028 0.000 1.148 70 V CA -3.291 58.977 62.300 -0.055 0.000 0.990 70 V CB 1.598 33.310 31.823 -0.185 0.000 1.039 70 V HN 0.704 nan 8.190 nan 0.000 0.430 71 P HA 0.222 nan 4.420 nan 0.000 0.262 71 P C 0.655 178.049 177.300 0.157 0.000 1.199 71 P CA 0.823 63.984 63.100 0.101 0.000 0.763 71 P CB 1.046 32.803 31.700 0.094 0.000 0.790 72 A N 5.005 127.920 122.820 0.158 0.000 1.855 72 A HA -0.200 4.120 4.320 0.000 0.000 0.215 72 A C 2.230 179.948 177.584 0.223 0.000 1.191 72 A CA 1.646 53.802 52.037 0.198 0.000 0.613 72 A CB -0.897 18.188 19.000 0.143 0.000 0.829 72 A HN 0.435 nan 8.150 nan 0.000 0.442 73 R N 0.044 120.646 120.500 0.170 0.000 2.081 73 R HA -0.101 4.239 4.340 0.000 0.000 0.235 73 R C 2.029 178.451 176.300 0.204 0.000 1.131 73 R CA 2.050 58.264 56.100 0.190 0.000 0.960 73 R CB -0.301 30.076 30.300 0.129 0.000 0.856 73 R HN 0.511 nan 8.270 nan 0.000 0.436 74 K N -0.751 119.746 120.400 0.161 0.000 2.057 74 K HA -0.130 4.190 4.320 0.000 0.000 0.206 74 K C 1.865 178.543 176.600 0.130 0.000 1.050 74 K CA 1.441 57.798 56.287 0.117 0.000 0.935 74 K CB -0.311 32.254 32.500 0.108 0.000 0.715 74 K HN 0.112 nan 8.250 nan 0.000 0.439 75 F N 1.071 121.042 119.950 0.035 0.000 2.134 75 F HA -0.215 4.313 4.527 0.000 0.000 0.299 75 F C 1.927 177.742 175.800 0.025 0.000 1.097 75 F CA 1.119 59.128 58.000 0.014 0.000 1.264 75 F CB -0.471 38.563 39.000 0.057 0.000 1.001 75 F HN -0.023 nan 8.300 nan 0.000 0.479 76 F N 1.327 121.200 119.950 -0.129 0.000 2.134 76 F HA -0.162 4.365 4.527 0.000 0.000 0.299 76 F C 2.126 177.812 175.800 -0.190 0.000 1.097 76 F CA 2.073 59.942 58.000 -0.219 0.000 1.264 76 F CB -0.849 38.104 39.000 -0.078 0.000 1.001 76 F HN -0.093 nan 8.300 nan 0.000 0.479 77 D N 0.480 120.735 120.400 -0.242 0.000 2.219 77 D HA -0.121 4.519 4.640 0.000 0.000 0.205 77 D C 2.454 178.525 176.300 -0.382 0.000 0.970 77 D CA 1.293 55.098 54.000 -0.325 0.000 0.851 77 D CB -0.251 40.500 40.800 -0.081 0.000 0.943 77 D HN 0.373 nan 8.370 nan 0.000 0.488 78 I N 0.141 120.479 120.570 -0.385 0.000 2.202 78 I HA -0.264 3.906 4.170 0.000 0.000 0.242 78 I C 2.307 178.130 176.117 -0.489 0.000 1.091 78 I CA 0.584 61.556 61.300 -0.546 0.000 1.368 78 I CB -0.066 37.520 38.000 -0.689 0.000 1.058 78 I HN 0.069 nan 8.210 nan 0.000 0.410 79 C N 0.232 119.224 119.300 -0.512 0.000 2.413 79 C HA -0.185 4.275 4.460 0.000 0.000 0.276 79 C C 2.930 177.678 174.990 -0.403 0.000 1.236 79 C CA 0.904 59.660 59.018 -0.437 0.000 1.735 79 C CB -1.227 26.201 27.740 -0.521 0.000 2.031 79 C HN 0.447 nan 8.230 nan 0.000 0.474 80 R N 0.666 120.802 120.500 -0.607 0.000 2.120 80 R HA -0.094 4.246 4.340 0.000 0.000 0.234 80 R C 2.146 178.264 176.300 -0.302 0.000 1.123 80 R CA 1.663 57.451 56.100 -0.521 0.000 0.975 80 R CB -0.490 29.304 30.300 -0.844 0.000 0.866 80 R HN 0.601 nan 8.270 nan 0.000 0.446 81 G N 0.378 109.009 108.800 -0.281 0.000 2.712 81 G HA2 0.053 4.013 3.960 0.000 0.000 0.212 81 G HA3 0.053 4.013 3.960 0.000 0.000 0.212 81 G C 0.570 175.408 174.900 -0.103 0.000 1.142 81 G CA -0.255 44.747 45.100 -0.162 0.000 0.789 81 G HN 0.093 nan 8.290 nan 0.000 0.535 82 L N 1.763 122.914 121.223 -0.120 0.000 2.467 82 L HA 0.234 4.574 4.340 0.000 0.000 0.270 82 L C -1.561 175.285 176.870 -0.040 0.000 1.205 82 L CA -1.725 53.086 54.840 -0.048 0.000 0.828 82 L CB 0.635 42.670 42.059 -0.040 0.000 1.101 82 L HN -0.004 nan 8.230 nan 0.000 0.479 83 P HA 0.005 nan 4.420 nan 0.000 0.271 83 P C -0.681 176.614 177.300 -0.009 0.000 1.218 83 P CA -0.380 62.715 63.100 -0.008 0.000 0.780 83 P CB 0.569 32.272 31.700 0.005 0.000 0.901 84 E N 1.381 121.576 120.200 -0.009 0.000 2.653 84 E HA 0.153 4.503 4.350 0.000 0.000 0.264 84 E C 1.451 178.058 176.600 0.012 0.000 0.949 84 E CA 2.095 58.495 56.400 -0.000 0.000 0.953 84 E CB -0.701 29.000 29.700 0.001 0.000 0.925 84 E HN 0.783 nan 8.360 nan 0.000 0.475 85 G N 2.209 111.022 108.800 0.023 0.000 2.176 85 G HA2 -0.281 3.679 3.960 0.000 0.000 0.253 85 G HA3 -0.281 3.679 3.960 0.000 0.000 0.253 85 G C 0.376 175.296 174.900 0.033 0.000 0.979 85 G CA 0.103 45.224 45.100 0.034 0.000 0.641 85 G HN 0.909 nan 8.290 nan 0.000 0.530 86 A N 0.027 122.862 122.820 0.025 0.000 2.445 86 A HA 0.538 4.858 4.320 0.000 0.000 0.242 86 A C 0.475 178.080 177.584 0.035 0.000 1.075 86 A CA 0.264 52.316 52.037 0.026 0.000 0.777 86 A CB 0.319 19.330 19.000 0.019 0.000 1.013 86 A HN 0.296 nan 8.150 nan 0.000 0.493 87 E N 1.498 121.719 120.200 0.036 0.000 2.115 87 E HA 0.364 4.714 4.350 0.000 0.000 0.282 87 E C -0.832 175.796 176.600 0.048 0.000 0.987 87 E CA 0.047 56.470 56.400 0.039 0.000 0.797 87 E CB 1.201 30.919 29.700 0.030 0.000 1.086 87 E HN 0.506 nan 8.360 nan 0.000 0.397 88 I N 2.168 122.777 120.570 0.065 0.000 2.312 88 I HA 0.302 4.472 4.170 0.000 0.000 0.290 88 I C 0.157 176.304 176.117 0.050 0.000 1.008 88 I CA -0.739 60.604 61.300 0.072 0.000 1.226 88 I CB 1.373 39.429 38.000 0.093 0.000 1.371 88 I HN 0.347 nan 8.210 nan 0.000 0.468 89 A N 7.058 129.881 122.820 0.005 0.000 2.274 89 A HA 0.729 5.049 4.320 0.000 0.000 0.309 89 A C -0.488 176.993 177.584 -0.171 0.000 1.226 89 A CA -0.399 51.596 52.037 -0.069 0.000 0.853 89 A CB 0.831 19.812 19.000 -0.031 0.000 1.146 89 A HN 0.480 nan 8.150 nan 0.000 0.518 90 V N 3.596 123.255 119.914 -0.426 0.000 2.540 90 V HA 0.656 4.776 4.120 0.000 0.000 0.302 90 V C -0.290 175.544 176.094 -0.434 0.000 1.035 90 V CA -0.423 61.546 62.300 -0.553 0.000 0.873 90 V CB 1.541 32.629 31.823 -1.226 0.000 0.992 90 V HN 1.086 nan 8.190 nan 0.000 0.428 91 Q N 3.899 123.550 119.800 -0.248 0.000 2.340 91 Q HA 0.682 5.022 4.340 0.000 0.000 0.276 91 Q C -1.881 174.052 176.000 -0.111 0.000 1.048 91 Q CA -0.966 54.741 55.803 -0.159 0.000 0.832 91 Q CB 2.476 31.153 28.738 -0.101 0.000 1.373 91 Q HN 0.552 nan 8.270 nan 0.000 0.409 92 L N 2.137 123.313 121.223 -0.078 0.000 2.331 92 L HA 0.489 4.829 4.340 0.000 0.000 0.278 92 L C -0.936 175.911 176.870 -0.038 0.000 1.106 92 L CA 0.528 55.334 54.840 -0.056 0.000 0.824 92 L CB 1.107 43.145 42.059 -0.036 0.000 1.142 92 L HN 0.871 nan 8.230 nan 0.000 0.443 93 E N 4.147 124.327 120.200 -0.033 0.000 2.731 93 E HA 0.560 4.910 4.350 0.000 0.000 0.248 93 E C 0.245 176.835 176.600 -0.017 0.000 1.084 93 E CA 0.284 56.670 56.400 -0.024 0.000 0.776 93 E CB 0.310 29.995 29.700 -0.025 0.000 1.404 93 E HN 0.954 nan 8.360 nan 0.000 0.395 94 G N 3.937 112.729 108.800 -0.014 0.000 2.591 94 G HA2 -0.338 3.622 3.960 0.000 0.000 0.298 94 G HA3 -0.338 3.622 3.960 0.000 0.000 0.298 94 G C 0.525 175.419 174.900 -0.009 0.000 1.195 94 G CA 0.333 45.427 45.100 -0.009 0.000 0.989 94 G HN 0.479 nan 8.290 nan 0.000 0.551 95 E N 1.898 122.094 120.200 -0.006 0.000 2.445 95 E HA 0.165 4.515 4.350 0.000 0.000 0.189 95 E C 1.100 177.696 176.600 -0.006 0.000 1.069 95 E CA 0.394 56.792 56.400 -0.004 0.000 0.871 95 E CB 0.168 29.869 29.700 0.002 0.000 0.991 95 E HN 0.335 nan 8.360 nan 0.000 0.481 96 R N 0.148 120.642 120.500 -0.012 0.000 2.803 96 R HA 0.473 4.813 4.340 0.000 0.000 0.276 96 R C -0.211 176.071 176.300 -0.030 0.000 0.978 96 R CA -0.674 55.418 56.100 -0.014 0.000 0.939 96 R CB 1.836 32.134 30.300 -0.004 0.000 1.179 96 R HN 0.061 nan 8.270 nan 0.000 0.472 97 M N 3.046 122.621 119.600 -0.042 0.000 2.167 97 M HA 0.383 4.863 4.480 0.000 0.000 0.333 97 M C -1.179 175.094 176.300 -0.044 0.000 1.030 97 M CA -0.680 54.575 55.300 -0.075 0.000 0.963 97 M CB 1.026 33.542 32.600 -0.140 0.000 1.589 97 M HN 0.421 nan 8.290 nan 0.000 0.431 98 L N 5.481 126.676 121.223 -0.045 0.000 2.305 98 L HA 0.542 4.882 4.340 0.000 0.000 0.281 98 L C -0.936 175.933 176.870 -0.003 0.000 1.085 98 L CA -0.661 54.174 54.840 -0.008 0.000 0.813 98 L CB 1.486 43.530 42.059 -0.025 0.000 1.157 98 L HN 0.458 nan 8.230 nan 0.000 0.436 99 V N 4.427 124.404 119.914 0.105 0.000 2.531 99 V HA 0.568 4.688 4.120 0.000 0.000 0.301 99 V C -0.294 175.929 176.094 0.215 0.000 1.034 99 V CA -0.702 61.689 62.300 0.152 0.000 0.865 99 V CB 1.910 33.894 31.823 0.269 0.000 0.995 99 V HN 0.720 nan 8.190 nan 0.000 0.424 100 R N 2.413 122.988 120.500 0.125 0.000 2.673 100 R HA 0.809 5.149 4.340 0.000 0.000 0.281 100 R C -1.117 175.239 176.300 0.093 0.000 0.991 100 R CA -0.597 55.563 56.100 0.100 0.000 0.896 100 R CB 2.282 32.598 30.300 0.026 0.000 1.201 100 R HN 0.674 nan 8.270 nan 0.000 0.457 101 S N 0.887 116.648 115.700 0.101 0.000 2.562 101 S HA 0.579 5.049 4.470 0.000 0.000 0.274 101 S C 0.138 174.773 174.600 0.058 0.000 1.160 101 S CA 0.436 58.681 58.200 0.075 0.000 0.933 101 S CB 1.359 64.615 63.200 0.093 0.000 1.100 101 S HN 1.006 nan 8.310 nan 0.000 0.468 102 G N 4.775 113.595 108.800 0.034 0.000 2.583 102 G HA2 -0.263 3.697 3.960 0.000 0.000 0.292 102 G HA3 -0.263 3.697 3.960 0.000 0.000 0.292 102 G C -0.090 174.814 174.900 0.007 0.000 1.203 102 G CA 0.466 45.579 45.100 0.022 0.000 0.987 102 G HN 0.896 nan 8.290 nan 0.000 0.554 103 R N 0.491 120.990 120.500 -0.002 0.000 2.696 103 R HA 0.490 4.830 4.340 0.000 0.000 0.355 103 R C -0.191 176.076 176.300 -0.055 0.000 1.138 103 R CA 0.208 56.291 56.100 -0.027 0.000 1.059 103 R CB 0.763 31.048 30.300 -0.026 0.000 1.380 103 R HN 0.309 nan 8.270 nan 0.000 0.578 104 S N 1.181 116.858 115.700 -0.039 0.000 2.462 104 S HA 0.500 4.970 4.470 0.000 0.000 0.294 104 S C -0.192 174.266 174.600 -0.236 0.000 1.144 104 S CA -0.758 57.374 58.200 -0.114 0.000 1.088 104 S CB 1.482 64.761 63.200 0.132 0.000 1.009 104 S HN 0.213 nan 8.310 nan 0.000 0.484 105 R N 1.757 121.891 120.500 -0.610 0.000 2.673 105 R HA 0.597 4.937 4.340 0.000 0.000 0.281 105 R C -1.717 174.060 176.300 -0.871 0.000 0.991 105 R CA -0.516 55.313 56.100 -0.453 0.000 0.896 105 R CB 1.607 31.761 30.300 -0.244 0.000 1.201 105 R HN 0.543 nan 8.270 nan 0.000 0.457 106 F N -0.446 119.509 119.950 0.008 0.000 2.601 106 F HA 0.395 4.922 4.527 0.000 0.000 0.309 106 F C 0.121 175.926 175.800 0.007 0.000 1.089 106 F CA -0.820 57.190 58.000 0.016 0.000 0.940 106 F CB 2.467 41.492 39.000 0.040 0.000 1.273 106 F HN 0.279 nan 8.300 nan 0.000 0.450 107 S N 3.255 119.054 115.700 0.165 0.000 2.659 107 S HA 0.788 5.258 4.470 0.000 0.000 0.312 107 S C -1.235 173.423 174.600 0.097 0.000 1.114 107 S CA -0.436 57.819 58.200 0.091 0.000 1.063 107 S CB 0.395 63.618 63.200 0.040 0.000 0.996 107 S HN 0.595 nan 8.310 nan 0.000 0.478 108 L N 3.583 124.847 121.223 0.068 0.000 2.334 108 L HA 0.591 4.931 4.340 0.000 0.000 0.272 108 L C 0.621 177.504 176.870 0.022 0.000 1.020 108 L CA -0.911 53.961 54.840 0.054 0.000 0.812 108 L CB 2.127 44.206 42.059 0.033 0.000 1.264 108 L HN 0.777 nan 8.230 nan 0.000 0.439 109 S N -0.141 115.576 115.700 0.028 0.000 2.592 109 S HA 0.515 4.986 4.470 0.000 0.000 0.271 109 S C -0.092 174.511 174.600 0.006 0.000 1.326 109 S CA -0.563 57.648 58.200 0.019 0.000 1.024 109 S CB 1.190 64.408 63.200 0.029 0.000 0.921 109 S HN 0.712 nan 8.310 nan 0.000 0.527 110 T N -0.358 114.198 114.554 0.003 0.000 2.907 110 T HA 0.756 5.106 4.350 0.000 0.000 0.290 110 T C -0.635 174.074 174.700 0.016 0.000 1.066 110 T CA -1.016 61.082 62.100 -0.004 0.000 1.012 110 T CB 0.790 69.647 68.868 -0.018 0.000 1.184 110 T HN 0.627 nan 8.240 nan 0.000 0.522 111 L N 0.740 121.978 121.223 0.026 0.000 2.388 111 L HA 0.542 4.882 4.340 0.000 0.000 0.264 111 L C -2.722 174.176 176.870 0.047 0.000 0.998 111 L CA -2.754 52.112 54.840 0.045 0.000 0.817 111 L CB 2.922 45.023 42.059 0.070 0.000 1.338 111 L HN 0.454 nan 8.230 nan 0.000 0.414 112 P HA 0.027 nan 4.420 nan 0.000 0.268 112 P C 0.074 177.412 177.300 0.064 0.000 1.204 112 P CA 0.143 63.267 63.100 0.040 0.000 0.768 112 P CB 1.099 32.822 31.700 0.038 0.000 0.842 113 A N 4.653 127.495 122.820 0.038 0.000 1.917 113 A HA -0.249 4.071 4.320 0.000 0.000 0.219 113 A C 2.081 179.721 177.584 0.094 0.000 1.182 113 A CA 2.323 54.384 52.037 0.040 0.000 0.633 113 A CB -1.651 17.347 19.000 -0.004 0.000 0.819 113 A HN 0.557 nan 8.150 nan 0.000 0.448 114 A N -0.497 122.362 122.820 0.065 0.000 2.125 114 A HA -0.101 4.219 4.320 0.000 0.000 0.219 114 A C 1.375 179.005 177.584 0.077 0.000 1.156 114 A CA 1.642 53.717 52.037 0.063 0.000 0.671 114 A CB -0.371 18.652 19.000 0.039 0.000 0.794 114 A HN 0.476 nan 8.150 nan 0.000 0.459 115 D N -1.773 118.683 120.400 0.094 0.000 2.340 115 D HA 0.132 4.772 4.640 0.000 0.000 0.220 115 D C -0.013 176.361 176.300 0.123 0.000 1.039 115 D CA -0.031 54.021 54.000 0.086 0.000 0.866 115 D CB -0.104 40.737 40.800 0.068 0.000 0.913 115 D HN 0.407 nan 8.370 nan 0.000 0.523 116 F N 1.892 121.844 119.950 0.002 0.000 2.429 116 F HA 0.272 4.799 4.527 0.000 0.000 0.348 116 F C -1.963 173.839 175.800 0.002 0.000 1.109 116 F CA -2.448 55.554 58.000 0.004 0.000 1.232 116 F CB 0.786 39.789 39.000 0.004 0.000 1.157 116 F HN -0.280 nan 8.300 nan 0.000 0.564 117 P HA 0.080 nan 4.420 nan 0.000 0.266 117 P C -1.587 175.653 177.300 -0.101 0.000 1.215 117 P CA 0.005 62.941 63.100 -0.273 0.000 0.763 117 P CB 0.229 31.669 31.700 -0.434 0.000 0.806 118 N N 3.787 122.488 118.700 0.001 0.000 2.511 118 N HA 0.230 4.970 4.740 0.000 0.000 0.249 118 N C -0.734 174.790 175.510 0.024 0.000 0.971 118 N CA -0.722 52.359 53.050 0.053 0.000 0.938 118 N CB 0.241 38.770 38.487 0.070 0.000 1.131 118 N HN 0.060 nan 8.380 nan 0.000 0.505 119 L N 1.639 122.876 121.223 0.024 0.000 2.628 119 L HA -0.009 4.331 4.340 0.000 0.000 0.274 119 L C 0.990 177.914 176.870 0.090 0.000 1.209 119 L CA 0.855 55.716 54.840 0.035 0.000 0.930 119 L CB -0.405 41.674 42.059 0.034 0.000 1.183 119 L HN 0.530 nan 8.230 nan 0.000 0.492 120 D N 2.667 123.122 120.400 0.091 0.000 2.357 120 D HA 0.004 4.644 4.640 0.000 0.000 0.242 120 D C -0.352 176.073 176.300 0.209 0.000 1.153 120 D CA -0.396 53.669 54.000 0.108 0.000 0.918 120 D CB 0.759 41.602 40.800 0.072 0.000 1.181 120 D HN 0.462 nan 8.370 nan 0.000 0.435 121 D N 1.978 122.440 120.400 0.105 0.000 2.506 121 D HA 0.029 4.669 4.640 0.000 0.000 0.234 121 D C 0.219 176.623 176.300 0.172 0.000 1.143 121 D CA 0.492 54.509 54.000 0.028 0.000 0.871 121 D CB 0.508 41.291 40.800 -0.029 0.000 1.190 121 D HN 0.369 nan 8.370 nan 0.000 0.459 122 W N 0.192 121.472 121.300 -0.034 0.000 3.137 122 W HA 0.269 4.929 4.660 0.000 0.000 0.324 122 W C -1.077 175.424 176.519 -0.031 0.000 1.253 122 W CA -0.975 56.351 57.345 -0.032 0.000 1.183 122 W CB 0.622 30.059 29.460 -0.038 0.000 1.424 122 W HN 0.302 nan 8.180 nan 0.000 0.566 123 Q N 1.560 121.475 119.800 0.192 0.000 2.282 123 Q HA 0.450 4.790 4.340 0.000 0.000 0.260 123 Q C -0.333 175.818 176.000 0.252 0.000 0.964 123 Q CA -0.449 55.380 55.803 0.045 0.000 0.880 123 Q CB 2.255 31.006 28.738 0.023 0.000 1.286 123 Q HN 0.378 nan 8.270 nan 0.000 0.445 124 S N 1.786 117.529 115.700 0.072 0.000 2.560 124 S HA -0.013 4.457 4.470 0.000 0.000 0.284 124 S C 0.336 175.002 174.600 0.110 0.000 1.327 124 S CA 0.124 58.435 58.200 0.185 0.000 1.055 124 S CB 0.514 63.730 63.200 0.027 0.000 0.868 124 S HN 0.779 nan 8.310 nan 0.000 0.506 125 E N 2.233 122.489 120.200 0.093 0.000 2.372 125 E HA 0.231 4.581 4.350 0.000 0.000 0.201 125 E C -0.573 176.012 176.600 -0.026 0.000 0.938 125 E CA 0.098 56.515 56.400 0.029 0.000 0.944 125 E CB 0.778 30.493 29.700 0.025 0.000 0.937 125 E HN 0.395 nan 8.360 nan 0.000 0.495 126 V N 1.736 121.619 119.914 -0.053 0.000 2.760 126 V HA 0.297 4.417 4.120 0.000 0.000 0.309 126 V C -1.045 175.056 176.094 0.011 0.000 1.077 126 V CA -0.817 61.453 62.300 -0.051 0.000 0.910 126 V CB 2.154 33.862 31.823 -0.192 0.000 1.008 126 V HN 0.227 nan 8.190 nan 0.000 0.424 127 E N 4.251 124.488 120.200 0.061 0.000 2.390 127 E HA 0.838 5.188 4.350 0.000 0.000 0.277 127 E C -1.626 175.051 176.600 0.128 0.000 0.939 127 E CA -0.781 55.616 56.400 -0.005 0.000 0.769 127 E CB 2.778 32.455 29.700 -0.038 0.000 1.251 127 E HN 0.582 nan 8.360 nan 0.000 0.450 128 F N -1.415 118.549 119.950 0.024 0.000 2.678 128 F HA 0.686 5.213 4.527 0.000 0.000 0.308 128 F C -1.123 174.697 175.800 0.034 0.000 1.118 128 F CA -0.894 57.122 58.000 0.027 0.000 0.959 128 F CB 1.946 40.965 39.000 0.032 0.000 1.305 128 F HN 0.462 nan 8.300 nan 0.000 0.443 129 T N 3.399 118.097 114.554 0.240 0.000 2.863 129 T HA 0.846 5.196 4.350 0.000 0.000 0.285 129 T C -1.223 173.603 174.700 0.209 0.000 1.009 129 T CA -0.525 61.660 62.100 0.141 0.000 0.989 129 T CB 1.259 70.164 68.868 0.061 0.000 1.004 129 T HN 1.156 nan 8.240 nan 0.000 0.455 130 L N 1.722 123.050 121.223 0.176 0.000 2.720 130 L HA 0.819 5.159 4.340 0.000 0.000 0.261 130 L C -3.173 173.758 176.870 0.101 0.000 1.046 130 L CA -2.800 52.130 54.840 0.149 0.000 0.886 130 L CB 1.483 43.661 42.059 0.200 0.000 1.493 130 L HN 0.332 nan 8.230 nan 0.000 0.407 131 P HA 0.151 nan 4.420 nan 0.000 0.268 131 P C -0.050 177.286 177.300 0.059 0.000 1.204 131 P CA 0.016 63.149 63.100 0.054 0.000 0.768 131 P CB 0.773 32.497 31.700 0.040 0.000 0.842 132 Q N 2.592 122.420 119.800 0.046 0.000 2.133 132 Q HA -0.286 4.054 4.340 0.000 0.000 0.208 132 Q C 1.933 177.955 176.000 0.036 0.000 0.991 132 Q CA 2.276 58.102 55.803 0.039 0.000 0.867 132 Q CB -0.600 28.148 28.738 0.017 0.000 0.911 132 Q HN 0.578 nan 8.270 nan 0.000 0.417 133 A N 0.204 123.040 122.820 0.027 0.000 1.969 133 A HA -0.144 4.176 4.320 0.000 0.000 0.218 133 A C 2.193 179.793 177.584 0.027 0.000 1.169 133 A CA 1.653 53.702 52.037 0.021 0.000 0.635 133 A CB -0.609 18.399 19.000 0.014 0.000 0.810 133 A HN 0.319 nan 8.150 nan 0.000 0.445 134 T N -0.294 114.282 114.554 0.035 0.000 2.708 134 T HA -0.181 4.169 4.350 0.000 0.000 0.266 134 T C 1.933 176.661 174.700 0.046 0.000 1.037 134 T CA 1.930 64.052 62.100 0.035 0.000 1.146 134 T CB -0.277 68.617 68.868 0.043 0.000 0.865 134 T HN 0.471 nan 8.240 nan 0.000 0.435 135 M N 1.517 121.164 119.600 0.079 0.000 2.117 135 M HA -0.009 4.471 4.480 0.000 0.000 0.262 135 M C 2.029 178.372 176.300 0.073 0.000 1.065 135 M CA 1.687 57.054 55.300 0.112 0.000 1.114 135 M CB -0.346 32.346 32.600 0.153 0.000 1.361 135 M HN 0.060 nan 8.290 nan 0.000 0.408 136 K N -0.749 119.681 120.400 0.049 0.000 2.057 136 K HA -0.173 4.147 4.320 0.000 0.000 0.206 136 K C 2.389 179.004 176.600 0.025 0.000 1.050 136 K CA 1.085 57.391 56.287 0.032 0.000 0.935 136 K CB -0.288 32.221 32.500 0.016 0.000 0.715 136 K HN 0.257 nan 8.250 nan 0.000 0.439 137 R N 1.221 121.733 120.500 0.020 0.000 2.073 137 R HA -0.107 4.233 4.340 0.000 0.000 0.234 137 R C 2.235 178.537 176.300 0.002 0.000 1.134 137 R CA 1.398 57.507 56.100 0.016 0.000 0.952 137 R CB -0.630 29.676 30.300 0.011 0.000 0.850 137 R HN 0.294 nan 8.270 nan 0.000 0.433 138 L N 0.422 121.634 121.223 -0.019 0.000 2.012 138 L HA -0.219 4.121 4.340 0.000 0.000 0.210 138 L C 2.583 179.396 176.870 -0.095 0.000 1.073 138 L CA 1.476 56.267 54.840 -0.081 0.000 0.748 138 L CB -0.364 41.627 42.059 -0.113 0.000 0.891 138 L HN 0.200 nan 8.230 nan 0.000 0.431 139 I N -0.737 119.806 120.570 -0.044 0.000 2.286 139 I HA -0.230 3.940 4.170 0.000 0.000 0.245 139 I C 2.408 178.532 176.117 0.012 0.000 1.104 139 I CA 1.139 62.422 61.300 -0.028 0.000 1.397 139 I CB -0.333 37.699 38.000 0.054 0.000 1.072 139 I HN 0.273 nan 8.210 nan 0.000 0.417 140 E N 1.100 121.325 120.200 0.041 0.000 2.153 140 E HA -0.211 4.140 4.350 0.000 0.000 0.194 140 E C 2.274 178.967 176.600 0.155 0.000 0.988 140 E CA 1.216 57.668 56.400 0.087 0.000 0.811 140 E CB -0.136 29.602 29.700 0.063 0.000 0.746 140 E HN 0.510 nan 8.360 nan 0.000 0.466 141 A N 0.382 123.276 122.820 0.123 0.000 2.015 141 A HA -0.095 4.225 4.320 0.000 0.000 0.219 141 A C 2.044 179.783 177.584 0.258 0.000 1.163 141 A CA 1.462 53.631 52.037 0.219 0.000 0.646 141 A CB 0.004 19.069 19.000 0.107 0.000 0.806 141 A HN 0.134 nan 8.150 nan 0.000 0.448 142 T N -2.081 112.490 114.554 0.027 0.000 2.958 142 T HA 0.083 4.433 4.350 0.000 0.000 0.256 142 T C 1.695 176.223 174.700 -0.287 0.000 0.983 142 T CA 0.359 62.343 62.100 -0.193 0.000 0.924 142 T CB 0.233 68.962 68.868 -0.232 0.000 1.136 142 T HN 0.525 nan 8.240 nan 0.000 0.506 143 Q N 1.050 120.806 119.800 -0.073 0.000 2.181 143 Q HA -0.145 4.195 4.340 0.000 0.000 0.205 143 Q C 1.890 177.868 176.000 -0.037 0.000 0.980 143 Q CA 1.644 57.423 55.803 -0.041 0.000 0.862 143 Q CB -0.270 28.499 28.738 0.051 0.000 0.905 143 Q HN 0.746 nan 8.270 nan 0.000 0.429 144 F N -1.283 118.693 119.950 0.044 0.000 2.333 144 F HA 0.045 4.572 4.527 0.000 0.000 0.300 144 F C 1.671 177.511 175.800 0.067 0.000 1.083 144 F CA 0.808 58.845 58.000 0.061 0.000 1.395 144 F CB -0.391 38.639 39.000 0.050 0.000 1.056 144 F HN -0.135 nan 8.300 nan 0.000 0.529 145 S N 0.558 115.830 115.700 -0.714 0.000 2.593 145 S HA 0.226 4.696 4.470 0.000 0.000 0.217 145 S C 0.776 175.269 174.600 -0.178 0.000 0.966 145 S CA -0.224 57.711 58.200 -0.441 0.000 0.914 145 S CB -0.435 62.430 63.200 -0.558 0.000 0.776 145 S HN 0.254 nan 8.310 nan 0.000 0.523 146 M N 1.899 121.428 119.600 -0.119 0.000 2.248 146 M HA 0.277 4.757 4.480 0.000 0.000 0.337 146 M C 0.597 176.884 176.300 -0.021 0.000 1.121 146 M CA -0.291 54.977 55.300 -0.054 0.000 1.155 146 M CB 0.235 32.795 32.600 -0.067 0.000 1.514 146 M HN 0.148 nan 8.290 nan 0.000 0.452 147 A N 2.281 125.093 122.820 -0.014 0.000 2.386 147 A HA 0.146 4.466 4.320 0.000 0.000 0.246 147 A C 0.600 178.193 177.584 0.014 0.000 1.089 147 A CA -0.123 51.931 52.037 0.030 0.000 0.790 147 A CB 0.162 19.130 19.000 -0.053 0.000 1.042 147 A HN 0.993 nan 8.150 nan 0.000 0.497 148 H N -0.467 118.595 119.070 -0.013 0.000 2.334 148 H HA 0.150 4.706 4.556 0.000 0.000 0.315 148 H C 0.265 175.594 175.328 0.002 0.000 1.056 148 H CA 0.865 56.916 56.048 0.006 0.000 1.418 148 H CB 0.510 30.283 29.762 0.019 0.000 1.464 148 H HN 0.725 nan 8.280 nan 0.000 0.587 149 Q N 1.271 121.150 119.800 0.131 0.000 2.227 149 Q HA 0.087 4.427 4.340 0.000 0.000 0.332 149 Q C -0.897 175.114 176.000 0.017 0.000 0.878 149 Q CA -0.195 55.645 55.803 0.061 0.000 1.120 149 Q CB 1.546 30.323 28.738 0.065 0.000 1.315 149 Q HN 0.277 nan 8.270 nan 0.000 0.414 150 D N 0.992 121.381 120.400 -0.018 0.000 2.414 150 D HA -0.031 4.610 4.640 0.000 0.000 0.242 150 D C 1.567 177.815 176.300 -0.087 0.000 1.129 150 D CA 0.122 54.075 54.000 -0.079 0.000 0.885 150 D CB 1.821 42.529 40.800 -0.154 0.000 1.198 150 D HN 0.166 nan 8.370 nan 0.000 0.437 151 V N 2.774 122.643 119.914 -0.076 0.000 2.568 151 V HA -0.144 3.976 4.120 0.000 0.000 0.253 151 V C 1.126 177.156 176.094 -0.107 0.000 1.072 151 V CA 1.070 63.343 62.300 -0.044 0.000 1.084 151 V CB -0.555 31.257 31.823 -0.018 0.000 0.676 151 V HN 0.388 nan 8.190 nan 0.000 0.469 152 R N 1.268 121.578 120.500 -0.316 0.000 2.609 152 R HA 0.214 4.554 4.340 0.000 0.000 0.271 152 R C 1.150 176.913 176.300 -0.895 0.000 1.403 152 R CA 0.267 55.891 56.100 -0.794 0.000 1.138 152 R CB -0.292 29.442 30.300 -0.943 0.000 1.142 152 R HN 0.803 nan 8.270 nan 0.000 0.559 153 Y N 0.486 120.562 120.300 -0.372 0.000 2.315 153 Y HA -0.299 4.251 4.550 0.000 0.000 0.288 153 Y C 1.513 177.348 175.900 -0.108 0.000 1.154 153 Y CA 0.703 58.703 58.100 -0.167 0.000 1.229 153 Y CB -0.783 37.661 38.460 -0.027 0.000 0.980 153 Y HN 0.538 nan 8.280 nan 0.000 0.540 154 Y N -0.467 119.608 120.300 -0.376 0.000 2.571 154 Y HA 0.146 4.696 4.550 0.000 0.000 0.294 154 Y C 1.540 177.494 175.900 0.089 0.000 1.141 154 Y CA 0.041 58.111 58.100 -0.051 0.000 1.308 154 Y CB -1.013 37.349 38.460 -0.164 0.000 1.002 154 Y HN 0.164 nan 8.280 nan 0.000 0.551 155 L N 0.644 121.710 121.223 -0.263 0.000 2.418 155 L HA 0.019 4.359 4.340 0.000 0.000 0.218 155 L C 0.240 177.127 176.870 0.029 0.000 1.125 155 L CA 0.508 55.292 54.840 -0.093 0.000 0.835 155 L CB -0.465 41.409 42.059 -0.309 0.000 0.953 155 L HN 0.259 nan 8.230 nan 0.000 0.454 156 N N 0.950 119.653 118.700 0.006 0.000 3.091 156 N HA 0.280 5.020 4.740 0.000 0.000 0.301 156 N C 0.322 175.863 175.510 0.053 0.000 1.325 156 N CA -0.075 52.981 53.050 0.011 0.000 1.143 156 N CB 0.327 38.820 38.487 0.010 0.000 1.450 156 N HN 0.304 nan 8.380 nan 0.000 0.542 157 G N 0.068 108.927 108.800 0.098 0.000 2.348 157 G HA2 0.356 4.316 3.960 0.000 0.000 0.296 157 G HA3 0.356 4.316 3.960 0.000 0.000 0.296 157 G C -1.908 173.062 174.900 0.117 0.000 1.258 157 G CA -0.768 44.393 45.100 0.103 0.000 0.868 157 G HN 0.163 nan 8.290 nan 0.000 0.488 158 M N 0.501 120.147 119.600 0.077 0.000 2.393 158 M HA 0.718 5.198 4.480 0.000 0.000 0.299 158 M C -1.555 174.660 176.300 -0.142 0.000 1.103 158 M CA -0.921 54.369 55.300 -0.016 0.000 0.910 158 M CB 2.122 34.789 32.600 0.111 0.000 1.659 158 M HN 0.647 nan 8.290 nan 0.000 0.445 159 L N 4.206 125.073 121.223 -0.594 0.000 2.349 159 L HA 0.547 4.888 4.340 0.000 0.000 0.275 159 L C -1.818 174.926 176.870 -0.210 0.000 1.115 159 L CA 0.480 54.988 54.840 -0.554 0.000 0.820 159 L CB 0.664 42.113 42.059 -1.017 0.000 1.135 159 L HN 0.612 nan 8.230 nan 0.000 0.445 160 F N 3.665 123.512 119.950 -0.171 0.000 2.449 160 F HA 0.494 5.021 4.527 0.000 0.000 0.342 160 F C 0.002 175.782 175.800 -0.034 0.000 1.127 160 F CA -0.536 57.425 58.000 -0.066 0.000 0.975 160 F CB 1.488 40.508 39.000 0.034 0.000 1.146 160 F HN 0.500 nan 8.300 nan 0.000 0.444 161 E N 1.969 122.187 120.200 0.030 0.000 2.248 161 E HA 0.609 4.959 4.350 0.000 0.000 0.267 161 E C -1.299 175.291 176.600 -0.016 0.000 0.877 161 E CA -0.695 55.724 56.400 0.032 0.000 0.759 161 E CB 1.763 31.462 29.700 -0.003 0.000 1.182 161 E HN 0.607 nan 8.360 nan 0.000 0.418 162 T N 1.379 115.936 114.554 0.005 0.000 2.885 162 T HA 0.748 5.098 4.350 0.000 0.000 0.285 162 T C -0.845 173.845 174.700 -0.017 0.000 1.019 162 T CA -0.881 61.178 62.100 -0.069 0.000 1.010 162 T CB 1.643 70.436 68.868 -0.124 0.000 1.022 162 T HN 0.516 nan 8.240 nan 0.000 0.466 163 E N 0.307 120.483 120.200 -0.040 0.000 2.389 163 E HA 0.585 4.935 4.350 0.000 0.000 0.281 163 E C 0.482 177.067 176.600 -0.025 0.000 1.072 163 E CA -0.507 55.885 56.400 -0.013 0.000 0.845 163 E CB 0.429 30.132 29.700 0.005 0.000 1.239 163 E HN 1.230 nan 8.360 nan 0.000 0.434 164 G N 1.845 110.638 108.800 -0.013 0.000 2.602 164 G HA2 -0.390 3.570 3.960 0.000 0.000 0.310 164 G HA3 -0.390 3.570 3.960 0.000 0.000 0.310 164 G C 0.323 175.207 174.900 -0.027 0.000 1.183 164 G CA 0.596 45.687 45.100 -0.014 0.000 0.979 164 G HN 0.680 nan 8.290 nan 0.000 0.545 165 E N 1.091 121.271 120.200 -0.033 0.000 2.651 165 E HA 0.365 4.715 4.350 0.000 0.000 0.208 165 E C 0.020 176.576 176.600 -0.073 0.000 0.997 165 E CA -0.092 56.279 56.400 -0.047 0.000 1.020 165 E CB 0.969 30.652 29.700 -0.028 0.000 1.052 165 E HN 0.359 nan 8.360 nan 0.000 0.465 166 E N 1.384 121.534 120.200 -0.084 0.000 2.195 166 E HA 0.408 4.759 4.350 0.000 0.000 0.271 166 E C -1.625 174.885 176.600 -0.150 0.000 0.923 166 E CA -0.824 55.519 56.400 -0.096 0.000 0.790 166 E CB 1.283 30.944 29.700 -0.064 0.000 1.155 166 E HN -0.014 nan 8.360 nan 0.000 0.402 167 L N 3.414 124.535 121.223 -0.170 0.000 2.346 167 L HA 0.650 4.990 4.340 0.000 0.000 0.276 167 L C -1.151 175.615 176.870 -0.173 0.000 1.006 167 L CA -0.396 54.315 54.840 -0.215 0.000 0.817 167 L CB 1.439 43.339 42.059 -0.265 0.000 1.272 167 L HN 0.608 nan 8.230 nan 0.000 0.421 168 R N 1.888 122.277 120.500 -0.186 0.000 2.744 168 R HA 0.828 5.168 4.340 0.000 0.000 0.279 168 R C -1.437 174.655 176.300 -0.348 0.000 0.977 168 R CA -0.212 55.747 56.100 -0.235 0.000 0.906 168 R CB 1.881 32.068 30.300 -0.188 0.000 1.197 168 R HN 0.810 nan 8.270 nan 0.000 0.463 169 T N -0.189 114.111 114.554 -0.423 0.000 2.885 169 T HA 0.675 5.025 4.350 0.000 0.000 0.285 169 T C -0.710 173.738 174.700 -0.419 0.000 1.019 169 T CA -0.715 61.058 62.100 -0.545 0.000 1.010 169 T CB 1.829 70.309 68.868 -0.646 0.000 1.022 169 T HN 0.232 nan 8.240 nan 0.000 0.466 170 V N 0.889 120.577 119.914 -0.376 0.000 2.841 170 V HA 0.896 5.016 4.120 0.000 0.000 0.310 170 V C -0.333 175.701 176.094 -0.100 0.000 1.090 170 V CA -0.948 61.220 62.300 -0.220 0.000 0.930 170 V CB 1.645 33.444 31.823 -0.040 0.000 1.014 170 V HN 1.423 nan 8.190 nan 0.000 0.425 171 A N 2.286 125.103 122.820 -0.005 0.000 2.486 171 A HA 0.936 5.257 4.320 0.000 0.000 0.300 171 A C -0.654 176.955 177.584 0.043 0.000 1.048 171 A CA -0.530 51.556 52.037 0.082 0.000 0.696 171 A CB 2.312 21.251 19.000 -0.102 0.000 1.278 171 A HN 0.870 nan 8.150 nan 0.000 0.405 172 T N 0.049 114.647 114.554 0.074 0.000 2.932 172 T HA 0.534 4.884 4.350 0.000 0.000 0.318 172 T C -1.423 173.218 174.700 -0.099 0.000 1.265 172 T CA 0.129 62.193 62.100 -0.061 0.000 1.036 172 T CB 1.478 70.292 68.868 -0.089 0.000 1.209 172 T HN 0.832 nan 8.240 nan 0.000 0.484 173 D N 1.053 121.377 120.400 -0.127 0.000 2.535 173 D HA 0.340 4.981 4.640 0.000 0.000 0.229 173 D C 1.384 177.537 176.300 -0.244 0.000 1.238 173 D CA 0.530 54.438 54.000 -0.153 0.000 0.824 173 D CB -0.020 40.720 40.800 -0.100 0.000 1.045 173 D HN 1.097 nan 8.370 nan 0.000 0.500 174 G N 0.461 109.142 108.800 -0.200 0.000 2.241 174 G HA2 -0.341 3.619 3.960 0.000 0.000 0.244 174 G HA3 -0.341 3.619 3.960 0.000 0.000 0.244 174 G C 0.977 175.803 174.900 -0.124 0.000 0.998 174 G CA 0.352 45.337 45.100 -0.191 0.000 0.621 174 G HN 0.440 nan 8.290 nan 0.000 0.519 175 H N 0.461 119.491 119.070 -0.067 0.000 2.557 175 H HA 0.266 4.822 4.556 0.000 0.000 0.281 175 H C 1.685 176.957 175.328 -0.094 0.000 0.990 175 H CA 1.487 57.501 56.048 -0.057 0.000 1.278 175 H CB 0.484 30.155 29.762 -0.151 0.000 1.451 175 H HN 0.767 nan 8.280 nan 0.000 0.516 176 R N -0.103 120.377 120.500 -0.034 0.000 2.752 176 R HA 0.506 4.846 4.340 0.000 0.000 0.271 176 R C -1.609 174.663 176.300 -0.047 0.000 1.026 176 R CA -0.864 55.219 56.100 -0.028 0.000 0.901 176 R CB 1.810 32.065 30.300 -0.076 0.000 1.243 176 R HN 0.093 nan 8.270 nan 0.000 0.463 177 L N 0.004 121.219 121.223 -0.013 0.000 2.434 177 L HA 0.872 5.213 4.340 0.000 0.000 0.260 177 L C -1.596 175.228 176.870 -0.077 0.000 0.983 177 L CA -0.541 54.269 54.840 -0.050 0.000 0.820 177 L CB 2.362 44.415 42.059 -0.010 0.000 1.361 177 L HN 1.027 nan 8.230 nan 0.000 0.410 178 A N 3.483 126.186 122.820 -0.194 0.000 2.414 178 A HA 0.801 5.121 4.320 0.000 0.000 0.306 178 A C -1.729 175.607 177.584 -0.414 0.000 1.054 178 A CA -0.497 51.314 52.037 -0.376 0.000 0.724 178 A CB 2.039 20.831 19.000 -0.347 0.000 1.267 178 A HN 0.888 nan 8.150 nan 0.000 0.418 179 V N 1.710 121.283 119.914 -0.568 0.000 2.808 179 V HA 0.703 4.823 4.120 0.000 0.000 0.308 179 V C -1.242 174.542 176.094 -0.518 0.000 1.099 179 V CA -0.362 61.606 62.300 -0.553 0.000 0.920 179 V CB 1.285 32.632 31.823 -0.793 0.000 1.014 179 V HN 1.605 nan 8.190 nan 0.000 0.425 180 C N 5.712 124.765 119.300 -0.412 0.000 2.698 180 C HA 0.956 5.416 4.460 0.000 0.000 0.309 180 C C -0.290 174.547 174.990 -0.256 0.000 1.186 180 C CA 0.448 59.290 59.018 -0.293 0.000 1.474 180 C CB 1.170 28.785 27.740 -0.209 0.000 2.020 180 C HN 1.442 nan 8.230 nan 0.000 0.474 181 S N 5.904 121.490 115.700 -0.190 0.000 2.546 181 S HA 0.857 5.327 4.470 0.000 0.000 0.274 181 S C -1.151 173.387 174.600 -0.103 0.000 1.121 181 S CA -0.673 57.434 58.200 -0.155 0.000 0.887 181 S CB 1.548 64.661 63.200 -0.144 0.000 1.094 181 S HN 0.852 nan 8.310 nan 0.000 0.474 182 M N 2.346 121.891 119.600 -0.092 0.000 2.501 182 M HA 0.522 5.002 4.480 0.000 0.000 0.293 182 M C -2.858 173.406 176.300 -0.061 0.000 1.192 182 M CA -2.053 53.209 55.300 -0.062 0.000 0.886 182 M CB 3.143 35.715 32.600 -0.048 0.000 1.710 182 M HN 0.515 nan 8.290 nan 0.000 0.457 183 P HA 0.231 nan 4.420 nan 0.000 0.280 183 P C -0.387 176.893 177.300 -0.033 0.000 1.244 183 P CA -0.061 63.015 63.100 -0.040 0.000 0.784 183 P CB 0.312 31.998 31.700 -0.024 0.000 0.913 184 I N -1.691 118.855 120.570 -0.040 0.000 3.947 184 I HA 0.463 4.633 4.170 0.000 0.000 0.327 184 I C 0.850 176.968 176.117 0.001 0.000 1.519 184 I CA -0.429 60.861 61.300 -0.017 0.000 1.122 184 I CB -0.211 37.775 38.000 -0.024 0.000 1.146 184 I HN 0.513 nan 8.210 nan 0.000 0.442 185 G N 2.378 111.175 108.800 -0.006 0.000 2.198 185 G HA2 -0.240 3.720 3.960 0.000 0.000 0.257 185 G HA3 -0.240 3.720 3.960 0.000 0.000 0.257 185 G C -0.191 174.716 174.900 0.012 0.000 1.042 185 G CA 0.631 45.735 45.100 0.005 0.000 0.791 185 G HN 0.877 nan 8.290 nan 0.000 0.502 186 Q N -1.598 118.206 119.800 0.006 0.000 2.578 186 Q HA 0.630 4.970 4.340 0.000 0.000 0.284 186 Q C -0.748 175.256 176.000 0.006 0.000 0.960 186 Q CA -0.748 55.065 55.803 0.017 0.000 0.809 186 Q CB 0.680 29.443 28.738 0.042 0.000 1.462 186 Q HN 0.317 nan 8.270 nan 0.000 0.392 187 S N 1.685 117.393 115.700 0.014 0.000 2.505 187 S HA 0.456 4.926 4.470 0.000 0.000 0.276 187 S C -0.064 174.544 174.600 0.014 0.000 1.274 187 S CA -0.446 57.759 58.200 0.009 0.000 1.053 187 S CB 0.032 63.240 63.200 0.014 0.000 0.919 187 S HN 0.363 nan 8.310 nan 0.000 0.490 188 L N 4.484 125.706 121.223 -0.002 0.000 2.322 188 L HA 0.588 4.928 4.340 0.000 0.000 0.269 188 L C -1.987 174.896 176.870 0.022 0.000 1.012 188 L CA -2.398 52.444 54.840 0.004 0.000 0.815 188 L CB 1.090 43.112 42.059 -0.063 0.000 1.295 188 L HN 0.378 nan 8.230 nan 0.000 0.438 189 P HA 0.134 nan 4.420 nan 0.000 0.274 189 P C -1.002 176.346 177.300 0.081 0.000 1.246 189 P CA -0.489 62.650 63.100 0.065 0.000 0.795 189 P CB 0.847 32.596 31.700 0.082 0.000 1.006 190 S N 1.038 116.791 115.700 0.089 0.000 2.411 190 S HA 0.333 4.803 4.470 0.000 0.000 0.294 190 S C -0.122 174.569 174.600 0.152 0.000 1.115 190 S CA -0.146 58.105 58.200 0.084 0.000 1.071 190 S CB -0.448 62.780 63.200 0.046 0.000 0.967 190 S HN 0.527 nan 8.310 nan 0.000 0.488 191 H N 1.205 120.291 119.070 0.027 0.000 3.042 191 H HA 0.526 5.082 4.556 0.000 0.000 0.346 191 H C -1.342 174.013 175.328 0.046 0.000 1.294 191 H CA -0.372 55.701 56.048 0.042 0.000 1.141 191 H CB 1.957 31.759 29.762 0.066 0.000 1.872 191 H HN 0.713 nan 8.280 nan 0.000 0.541 192 S N 1.691 117.367 115.700 -0.041 0.000 2.547 192 S HA 0.673 5.144 4.470 0.000 0.000 0.270 192 S C -0.869 173.760 174.600 0.048 0.000 1.150 192 S CA -0.313 57.937 58.200 0.083 0.000 0.850 192 S CB 1.868 65.075 63.200 0.013 0.000 1.118 192 S HN 0.740 nan 8.310 nan 0.000 0.461 193 V N -1.454 118.524 119.914 0.107 0.000 3.206 193 V HA 0.759 4.880 4.120 0.000 0.000 0.305 193 V C -1.269 174.846 176.094 0.036 0.000 1.257 193 V CA -1.237 61.105 62.300 0.070 0.000 1.057 193 V CB 1.486 33.369 31.823 0.100 0.000 1.075 193 V HN 1.012 nan 8.190 nan 0.000 0.443 194 I N 1.621 122.204 120.570 0.021 0.000 2.362 194 I HA 0.575 4.745 4.170 0.000 0.000 0.289 194 I C -0.633 175.503 176.117 0.032 0.000 0.994 194 I CA -0.947 60.360 61.300 0.012 0.000 1.158 194 I CB 1.877 39.923 38.000 0.078 0.000 1.315 194 I HN 0.430 nan 8.210 nan 0.000 0.451 195 V N 8.223 128.165 119.914 0.047 0.000 2.427 195 V HA 0.340 4.460 4.120 0.000 0.000 0.286 195 V C -2.008 174.121 176.094 0.057 0.000 1.034 195 V CA -1.811 60.486 62.300 -0.005 0.000 0.893 195 V CB 1.429 33.182 31.823 -0.116 0.000 0.982 195 V HN 0.562 nan 8.190 nan 0.000 0.452 196 P HA 0.114 nan 4.420 nan 0.000 0.269 196 P C 0.569 177.901 177.300 0.054 0.000 1.209 196 P CA -0.293 62.841 63.100 0.057 0.000 0.776 196 P CB 0.536 32.261 31.700 0.041 0.000 0.876 197 R N 2.674 123.193 120.500 0.032 0.000 2.105 197 R HA -0.145 4.195 4.340 0.000 0.000 0.239 197 R C 1.493 177.796 176.300 0.005 0.000 1.135 197 R CA 1.411 57.512 56.100 0.002 0.000 0.967 197 R CB -0.777 29.482 30.300 -0.069 0.000 0.861 197 R HN 0.320 nan 8.270 nan 0.000 0.442 198 K N 0.559 120.967 120.400 0.014 0.000 2.211 198 K HA -0.013 4.308 4.320 0.000 0.000 0.203 198 K C 2.223 178.857 176.600 0.056 0.000 1.050 198 K CA 1.185 57.486 56.287 0.023 0.000 0.945 198 K CB -0.171 32.348 32.500 0.031 0.000 0.732 198 K HN 0.471 nan 8.250 nan 0.000 0.451 199 G N 0.756 109.618 108.800 0.103 0.000 2.408 199 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 199 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 199 G C 1.526 176.470 174.900 0.074 0.000 1.150 199 G CA 0.480 45.712 45.100 0.220 0.000 0.776 199 G HN 0.079 nan 8.290 nan 0.000 0.542 200 V N 1.097 121.046 119.914 0.057 0.000 2.343 200 V HA -0.151 3.969 4.120 0.000 0.000 0.247 200 V C 2.768 178.846 176.094 -0.027 0.000 1.051 200 V CA 1.507 63.837 62.300 0.050 0.000 1.036 200 V CB -0.324 31.562 31.823 0.106 0.000 0.654 200 V HN 0.396 nan 8.190 nan 0.000 0.451 201 I N 0.073 120.623 120.570 -0.033 0.000 2.315 201 I HA -0.200 3.970 4.170 0.000 0.000 0.248 201 I C 2.584 178.627 176.117 -0.124 0.000 1.117 201 I CA 1.609 62.877 61.300 -0.053 0.000 1.404 201 I CB -0.279 37.702 38.000 -0.031 0.000 1.071 201 I HN 0.349 nan 8.210 nan 0.000 0.419 202 E N 1.333 121.426 120.200 -0.179 0.000 2.106 202 E HA -0.225 4.125 4.350 0.000 0.000 0.192 202 E C 2.010 178.276 176.600 -0.556 0.000 0.984 202 E CA 1.196 57.400 56.400 -0.326 0.000 0.806 202 E CB -0.317 29.216 29.700 -0.277 0.000 0.750 202 E HN 0.259 nan 8.360 nan 0.000 0.458 203 L N 0.160 120.985 121.223 -0.663 0.000 2.042 203 L HA -0.114 4.226 4.340 0.000 0.000 0.210 203 L C 2.116 178.817 176.870 -0.282 0.000 1.076 203 L CA 1.852 56.341 54.840 -0.585 0.000 0.749 203 L CB -0.660 41.224 42.059 -0.292 0.000 0.893 203 L HN 0.243 nan 8.230 nan 0.000 0.432 204 M N -0.799 118.696 119.600 -0.176 0.000 2.149 204 M HA -0.178 4.302 4.480 0.000 0.000 0.261 204 M C 2.237 178.461 176.300 -0.127 0.000 1.064 204 M CA 1.373 56.611 55.300 -0.105 0.000 1.102 204 M CB -1.098 31.470 32.600 -0.054 0.000 1.369 204 M HN 0.302 nan 8.290 nan 0.000 0.408 205 R N -0.147 120.256 120.500 -0.162 0.000 2.105 205 R HA -0.139 4.201 4.340 0.000 0.000 0.239 205 R C 2.105 178.297 176.300 -0.180 0.000 1.135 205 R CA 1.395 57.404 56.100 -0.152 0.000 0.967 205 R CB -0.865 29.345 30.300 -0.150 0.000 0.861 205 R HN 0.502 nan 8.270 nan 0.000 0.442 206 M N 0.723 120.188 119.600 -0.224 0.000 2.254 206 M HA -0.009 4.471 4.480 0.000 0.000 0.265 206 M C 0.144 176.328 176.300 -0.193 0.000 1.066 206 M CA 1.150 56.308 55.300 -0.237 0.000 1.123 206 M CB 0.210 32.666 32.600 -0.240 0.000 1.388 206 M HN -0.067 nan 8.290 nan 0.000 0.425 207 L N 1.951 123.093 121.223 -0.136 0.000 2.305 207 L HA 0.244 4.585 4.340 0.000 0.000 0.281 207 L C -0.258 176.564 176.870 -0.080 0.000 1.085 207 L CA -0.478 54.309 54.840 -0.088 0.000 0.813 207 L CB 0.746 42.778 42.059 -0.046 0.000 1.157 207 L HN 0.262 nan 8.230 nan 0.000 0.436 208 D N 1.317 121.676 120.400 -0.069 0.000 2.429 208 D HA 0.119 4.759 4.640 0.000 0.000 0.108 208 D C 0.295 176.571 176.300 -0.040 0.000 1.418 208 D CA -0.056 53.908 54.000 -0.061 0.000 1.442 208 D CB 0.028 40.779 40.800 -0.083 0.000 2.234 208 D HN 0.509 nan 8.370 nan 0.000 0.196 209 G N -0.155 108.620 108.800 -0.043 0.000 2.370 209 G HA2 0.456 4.417 3.960 0.000 0.000 0.272 209 G HA3 0.456 4.417 3.960 0.000 0.000 0.272 209 G C 0.486 175.375 174.900 -0.019 0.000 1.208 209 G CA 0.131 45.216 45.100 -0.026 0.000 0.856 209 G HN 0.276 nan 8.290 nan 0.000 0.500 210 G N 1.372 110.167 108.800 -0.008 0.000 3.707 210 G HA2 0.172 4.132 3.960 0.000 0.000 0.286 210 G HA3 0.172 4.132 3.960 0.000 0.000 0.286 210 G C 0.577 175.481 174.900 0.006 0.000 1.112 210 G CA -0.077 45.023 45.100 -0.000 0.000 0.861 210 G HN 0.520 nan 8.290 nan 0.000 0.534 211 D N 1.386 121.789 120.400 0.005 0.000 2.096 211 D HA -0.077 4.563 4.640 0.000 0.000 0.200 211 D C 0.861 177.169 176.300 0.014 0.000 0.980 211 D CA 0.664 54.669 54.000 0.009 0.000 0.860 211 D CB -0.086 40.718 40.800 0.007 0.000 1.005 211 D HN 0.073 nan 8.370 nan 0.000 0.449 212 N N 2.034 120.744 118.700 0.018 0.000 2.353 212 N HA 0.022 4.762 4.740 0.000 0.000 0.248 212 N C -2.295 173.229 175.510 0.024 0.000 1.240 212 N CA -0.369 52.695 53.050 0.022 0.000 0.862 212 N CB -0.040 38.469 38.487 0.037 0.000 1.086 212 N HN 0.089 nan 8.380 nan 0.000 0.453 213 P HA 0.036 nan 4.420 nan 0.000 0.270 213 P C -0.247 177.072 177.300 0.033 0.000 1.223 213 P CA -0.384 62.731 63.100 0.026 0.000 0.785 213 P CB 0.545 32.254 31.700 0.014 0.000 0.923 214 L N 2.164 123.414 121.223 0.046 0.000 2.287 214 L HA 0.470 4.810 4.340 0.000 0.000 0.287 214 L C 0.098 176.982 176.870 0.023 0.000 1.022 214 L CA -0.646 54.225 54.840 0.050 0.000 0.814 214 L CB 0.723 42.822 42.059 0.067 0.000 1.217 214 L HN 0.244 nan 8.230 nan 0.000 0.420 215 R N 4.217 124.721 120.500 0.007 0.000 2.265 215 R HA 0.699 5.039 4.340 0.000 0.000 0.319 215 R C -1.608 174.621 176.300 -0.118 0.000 1.006 215 R CA -0.509 55.559 56.100 -0.054 0.000 0.880 215 R CB 1.114 31.392 30.300 -0.038 0.000 1.077 215 R HN 0.590 nan 8.270 nan 0.000 0.454 216 V N 4.854 124.551 119.914 -0.361 0.000 2.513 216 V HA 0.326 4.446 4.120 0.000 0.000 0.299 216 V C -0.401 175.451 176.094 -0.403 0.000 1.035 216 V CA -0.694 61.337 62.300 -0.449 0.000 0.889 216 V CB 1.797 33.054 31.823 -0.943 0.000 0.988 216 V HN 0.811 nan 8.190 nan 0.000 0.440 217 Q N 3.724 123.431 119.800 -0.156 0.000 2.337 217 Q HA 0.695 5.035 4.340 0.000 0.000 0.266 217 Q C -1.315 174.722 176.000 0.062 0.000 1.023 217 Q CA -0.491 55.292 55.803 -0.033 0.000 0.829 217 Q CB 2.950 31.728 28.738 0.067 0.000 1.306 217 Q HN 0.639 nan 8.270 nan 0.000 0.449 218 I N 1.411 122.011 120.570 0.049 0.000 2.436 218 I HA 0.486 4.656 4.170 0.000 0.000 0.289 218 I C 0.287 176.455 176.117 0.086 0.000 1.010 218 I CA -0.562 60.750 61.300 0.020 0.000 1.098 218 I CB 1.918 39.896 38.000 -0.036 0.000 1.266 218 I HN 0.659 nan 8.210 nan 0.000 0.434 219 G N 2.162 110.981 108.800 0.032 0.000 2.613 219 G HA2 0.237 4.197 3.960 0.000 0.000 0.303 219 G HA3 0.237 4.197 3.960 0.000 0.000 0.303 219 G C 0.696 175.587 174.900 -0.016 0.000 1.312 219 G CA -0.219 44.929 45.100 0.079 0.000 1.036 219 G HN 0.524 nan 8.290 nan 0.000 0.513 220 S N -1.007 114.710 115.700 0.027 0.000 2.370 220 S HA -0.125 4.346 4.470 0.000 0.000 0.226 220 S C 1.638 176.199 174.600 -0.065 0.000 1.033 220 S CA 2.069 60.282 58.200 0.022 0.000 1.011 220 S CB -0.268 62.952 63.200 0.033 0.000 0.852 220 S HN 0.586 nan 8.310 nan 0.000 0.457 221 N N 0.177 118.764 118.700 -0.189 0.000 2.160 221 N HA 0.329 5.069 4.740 0.000 0.000 0.226 221 N C -1.125 174.137 175.510 -0.414 0.000 1.256 221 N CA -0.242 52.669 53.050 -0.233 0.000 0.890 221 N CB 0.776 39.153 38.487 -0.183 0.000 1.116 221 N HN 0.276 nan 8.380 nan 0.000 0.517 222 N N 0.051 118.354 118.700 -0.660 0.000 2.494 222 N HA 0.503 5.243 4.740 0.000 0.000 0.270 222 N C -1.896 173.137 175.510 -0.795 0.000 1.285 222 N CA -0.675 51.824 53.050 -0.919 0.000 0.812 222 N CB 2.425 39.743 38.487 -1.949 0.000 1.557 222 N HN -0.057 nan 8.380 nan 0.000 0.487 223 I N -0.024 120.220 120.570 -0.544 0.000 2.689 223 I HA 0.602 4.772 4.170 0.000 0.000 0.299 223 I C -1.289 174.739 176.117 -0.148 0.000 1.059 223 I CA -0.750 60.379 61.300 -0.284 0.000 1.055 223 I CB 1.701 39.563 38.000 -0.231 0.000 1.243 223 I HN 0.526 nan 8.210 nan 0.000 0.425 224 R N 5.520 126.048 120.500 0.046 0.000 2.621 224 R HA 0.839 5.179 4.340 0.000 0.000 0.284 224 R C -2.075 174.264 176.300 0.065 0.000 0.998 224 R CA -0.566 55.594 56.100 0.100 0.000 0.895 224 R CB 2.021 32.498 30.300 0.294 0.000 1.195 224 R HN 0.719 nan 8.270 nan 0.000 0.450 225 A N 3.233 126.126 122.820 0.122 0.000 2.356 225 A HA 0.416 4.736 4.320 0.000 0.000 0.310 225 A C -1.751 175.942 177.584 0.182 0.000 1.075 225 A CA -0.594 51.526 52.037 0.138 0.000 0.746 225 A CB 1.112 20.233 19.000 0.201 0.000 1.221 225 A HN 0.907 nan 8.150 nan 0.000 0.443 226 H N 1.053 120.156 119.070 0.056 0.000 2.505 226 H HA 0.677 5.234 4.556 0.000 0.000 0.338 226 H C -1.538 173.835 175.328 0.075 0.000 1.057 226 H CA -0.679 55.412 56.048 0.072 0.000 1.202 226 H CB 1.536 31.313 29.762 0.026 0.000 1.466 226 H HN 0.428 nan 8.280 nan 0.000 0.499 227 V N 5.525 125.673 119.914 0.390 0.000 2.524 227 V HA 0.373 4.493 4.120 0.000 0.000 0.297 227 V C 0.793 177.089 176.094 0.337 0.000 1.035 227 V CA 0.215 62.657 62.300 0.238 0.000 0.867 227 V CB 0.980 32.887 31.823 0.140 0.000 1.004 227 V HN 1.232 nan 8.190 nan 0.000 0.426 228 G N 4.755 113.680 108.800 0.208 0.000 2.629 228 G HA2 -0.268 3.692 3.960 0.000 0.000 0.313 228 G HA3 -0.268 3.692 3.960 0.000 0.000 0.313 228 G C 0.311 175.361 174.900 0.250 0.000 1.217 228 G CA 0.758 45.985 45.100 0.212 0.000 0.994 228 G HN 0.653 nan 8.290 nan 0.000 0.549 229 D N 0.995 121.514 120.400 0.198 0.000 2.427 229 D HA 0.389 5.029 4.640 0.000 0.000 0.224 229 D C 0.044 176.170 176.300 -0.290 0.000 1.157 229 D CA 0.243 54.217 54.000 -0.044 0.000 0.828 229 D CB 0.002 40.661 40.800 -0.234 0.000 0.974 229 D HN 0.174 nan 8.370 nan 0.000 0.498 230 F N 0.446 120.458 119.950 0.103 0.000 2.492 230 F HA 0.528 5.055 4.527 0.000 0.000 0.327 230 F C 0.420 176.187 175.800 -0.056 0.000 1.079 230 F CA -0.911 57.104 58.000 0.025 0.000 0.967 230 F CB 2.081 41.108 39.000 0.046 0.000 1.169 230 F HN -0.337 nan 8.300 nan 0.000 0.472 231 I N 3.037 123.647 120.570 0.067 0.000 2.548 231 I HA 0.224 4.394 4.170 0.000 0.000 0.287 231 I C -1.504 174.672 176.117 0.099 0.000 1.103 231 I CA -0.616 60.629 61.300 -0.092 0.000 1.049 231 I CB 2.151 39.953 38.000 -0.331 0.000 1.232 231 I HN 0.413 nan 8.210 nan 0.000 0.429 232 F N 5.904 125.855 119.950 0.002 0.000 2.436 232 F HA 0.680 5.207 4.527 0.000 0.000 0.340 232 F C -0.444 175.368 175.800 0.019 0.000 1.113 232 F CA -0.099 57.911 58.000 0.017 0.000 1.022 232 F CB 1.591 40.596 39.000 0.009 0.000 1.128 232 F HN 0.297 nan 8.300 nan 0.000 0.466 233 T N 4.409 118.398 114.554 -0.943 0.000 2.886 233 T HA 0.522 4.872 4.350 0.000 0.000 0.292 233 T C -1.217 172.913 174.700 -0.951 0.000 1.012 233 T CA -0.733 60.963 62.100 -0.673 0.000 0.982 233 T CB 1.564 70.325 68.868 -0.178 0.000 1.018 233 T HN 0.631 nan 8.240 nan 0.000 0.451 234 S N 1.694 116.966 115.700 -0.714 0.000 2.570 234 S HA 0.581 5.051 4.470 0.000 0.000 0.286 234 S C -0.644 173.753 174.600 -0.338 0.000 1.099 234 S CA -0.915 57.005 58.200 -0.466 0.000 0.913 234 S CB 1.006 64.031 63.200 -0.291 0.000 1.085 234 S HN 0.573 nan 8.310 nan 0.000 0.480 235 K N 1.753 122.007 120.400 -0.244 0.000 2.230 235 K HA 0.377 4.697 4.320 0.000 0.000 0.253 235 K C -0.408 176.085 176.600 -0.180 0.000 1.008 235 K CA -0.162 55.988 56.287 -0.229 0.000 0.910 235 K CB 0.292 32.699 32.500 -0.156 0.000 0.994 235 K HN 0.492 nan 8.250 nan 0.000 0.495 236 L N 0.656 121.779 121.223 -0.166 0.000 2.331 236 L HA 0.436 4.776 4.340 0.000 0.000 0.268 236 L C -0.420 176.432 176.870 -0.030 0.000 1.015 236 L CA -1.286 53.496 54.840 -0.096 0.000 0.807 236 L CB 1.633 43.631 42.059 -0.102 0.000 1.293 236 L HN 0.246 nan 8.230 nan 0.000 0.451 237 V N 0.044 119.980 119.914 0.036 0.000 2.472 237 V HA 0.205 4.325 4.120 0.000 0.000 0.290 237 V C -0.499 175.686 176.094 0.152 0.000 1.037 237 V CA -0.655 61.717 62.300 0.119 0.000 0.908 237 V CB 1.620 33.564 31.823 0.203 0.000 0.985 237 V HN 0.648 nan 8.190 nan 0.000 0.454 238 D N 2.039 122.546 120.400 0.180 0.000 2.371 238 D HA 0.605 5.245 4.640 0.000 0.000 0.242 238 D C 0.512 177.030 176.300 0.363 0.000 1.218 238 D CA 1.661 55.788 54.000 0.212 0.000 0.945 238 D CB 1.064 41.965 40.800 0.168 0.000 1.137 238 D HN 1.073 nan 8.370 nan 0.000 0.464 239 G N -0.129 108.795 108.800 0.206 0.000 2.423 239 G HA2 0.010 3.970 3.960 0.000 0.000 0.684 239 G HA3 0.010 3.970 3.960 0.000 0.000 0.684 239 G C -1.189 173.636 174.900 -0.125 0.000 1.309 239 G CA -1.018 44.131 45.100 0.081 0.000 0.950 239 G HN 0.547 nan 8.290 nan 0.000 0.587 240 R N -0.226 120.023 120.500 -0.419 0.000 2.229 240 R HA 0.678 5.018 4.340 0.000 0.000 0.332 240 R C -0.261 175.779 176.300 -0.432 0.000 0.989 240 R CA -0.694 55.225 56.100 -0.301 0.000 0.842 240 R CB 0.263 30.386 30.300 -0.296 0.000 1.119 240 R HN 0.584 nan 8.270 nan 0.000 0.456 241 F N 5.494 125.296 119.950 -0.247 0.000 2.410 241 F HA 0.402 4.929 4.527 0.000 0.000 0.334 241 F C -1.528 174.219 175.800 -0.089 0.000 1.134 241 F CA -1.708 56.228 58.000 -0.105 0.000 1.227 241 F CB 0.690 39.690 39.000 0.000 0.000 1.194 241 F HN 0.568 nan 8.300 nan 0.000 0.571 242 P HA -0.005 nan 4.420 nan 0.000 0.267 242 P C -1.414 175.906 177.300 0.033 0.000 1.200 242 P CA -0.022 62.944 63.100 -0.223 0.000 0.772 242 P CB 0.416 31.911 31.700 -0.342 0.000 0.855 243 D N 1.378 121.779 120.400 0.002 0.000 2.313 243 D HA 0.026 4.666 4.640 0.000 0.000 0.239 243 D C 0.803 177.105 176.300 0.003 0.000 1.142 243 D CA -0.478 53.534 54.000 0.021 0.000 0.847 243 D CB 0.356 41.120 40.800 -0.059 0.000 1.082 243 D HN 0.421 nan 8.370 nan 0.000 0.480 244 Y N 3.875 124.197 120.300 0.037 0.000 2.333 244 Y HA -0.080 4.470 4.550 0.000 0.000 0.290 244 Y C 1.769 177.663 175.900 -0.011 0.000 1.144 244 Y CA 0.876 58.980 58.100 0.007 0.000 1.228 244 Y CB -0.316 38.144 38.460 0.000 0.000 0.985 244 Y HN 0.272 nan 8.280 nan 0.000 0.542 245 R N 0.519 120.533 120.500 -0.810 0.000 2.159 245 R HA -0.075 4.265 4.340 0.000 0.000 0.237 245 R C 2.017 178.191 176.300 -0.210 0.000 1.131 245 R CA 1.518 57.293 56.100 -0.542 0.000 0.982 245 R CB -0.284 29.673 30.300 -0.571 0.000 0.868 245 R HN 0.385 nan 8.270 nan 0.000 0.453 246 R N 0.069 120.479 120.500 -0.149 0.000 2.246 246 R HA 0.065 4.405 4.340 0.000 0.000 0.199 246 R C 1.957 178.235 176.300 -0.037 0.000 0.984 246 R CA 0.535 56.588 56.100 -0.078 0.000 1.015 246 R CB 0.228 30.486 30.300 -0.071 0.000 0.930 246 R HN 0.115 nan 8.270 nan 0.000 0.475 247 V N 1.633 121.537 119.914 -0.017 0.000 2.535 247 V HA -0.027 4.093 4.120 0.000 0.000 0.246 247 V C 1.423 177.539 176.094 0.037 0.000 1.045 247 V CA 0.594 62.904 62.300 0.018 0.000 1.058 247 V CB -0.261 31.585 31.823 0.039 0.000 0.689 247 V HN 0.140 nan 8.190 nan 0.000 0.461 248 L N 1.996 123.247 121.223 0.047 0.000 2.559 248 L HA 0.086 4.426 4.340 0.000 0.000 0.282 248 L C -2.079 174.818 176.870 0.043 0.000 1.232 248 L CA -1.208 53.667 54.840 0.058 0.000 0.885 248 L CB -0.611 41.486 42.059 0.063 0.000 1.131 248 L HN 0.115 nan 8.230 nan 0.000 0.498 249 P HA -0.008 nan 4.420 nan 0.000 0.264 249 P C -0.242 177.088 177.300 0.050 0.000 1.183 249 P CA 0.054 63.189 63.100 0.057 0.000 0.763 249 P CB 0.595 32.340 31.700 0.076 0.000 0.807 250 K N 1.858 122.283 120.400 0.040 0.000 2.025 250 K HA -0.072 4.248 4.320 0.000 0.000 0.207 250 K C 0.828 177.454 176.600 0.044 0.000 1.049 250 K CA 1.424 57.730 56.287 0.031 0.000 0.933 250 K CB -0.216 32.297 32.500 0.021 0.000 0.714 250 K HN 0.289 nan 8.250 nan 0.000 0.438 251 N N 0.067 118.800 118.700 0.055 0.000 2.710 251 N HA 0.151 4.891 4.740 0.000 0.000 0.244 251 N C -2.921 172.645 175.510 0.093 0.000 1.321 251 N CA -1.841 51.250 53.050 0.067 0.000 0.758 251 N CB 1.006 39.519 38.487 0.044 0.000 1.284 251 N HN -0.142 nan 8.380 nan 0.000 0.530 252 P HA 0.223 nan 4.420 nan 0.000 0.232 252 P C 0.317 177.775 177.300 0.263 0.000 1.814 252 P CA -0.218 62.984 63.100 0.170 0.000 1.085 252 P CB 0.242 32.032 31.700 0.150 0.000 1.901 253 D N 1.885 122.374 120.400 0.148 0.000 2.182 253 D HA -0.171 4.469 4.640 0.000 0.000 0.201 253 D C -0.067 176.245 176.300 0.020 0.000 0.986 253 D CA 0.982 55.001 54.000 0.032 0.000 0.847 253 D CB 0.038 40.840 40.800 0.003 0.000 0.942 253 D HN 0.294 nan 8.370 nan 0.000 0.467 254 K N 0.447 120.974 120.400 0.211 0.000 2.258 254 K HA 0.243 4.563 4.320 0.000 0.000 0.284 254 K C -0.900 176.019 176.600 0.532 0.000 1.051 254 K CA -0.348 56.127 56.287 0.314 0.000 0.923 254 K CB 0.879 33.601 32.500 0.369 0.000 1.046 254 K HN 0.110 nan 8.250 nan 0.000 0.474 255 H N 2.222 121.444 119.070 0.252 0.000 2.658 255 H HA 0.309 4.865 4.556 0.000 0.000 0.337 255 H C -1.092 174.426 175.328 0.316 0.000 1.009 255 H CA -0.996 55.177 56.048 0.209 0.000 1.231 255 H CB 1.175 31.005 29.762 0.113 0.000 1.508 255 H HN 0.299 nan 8.280 nan 0.000 0.517 256 L N 1.410 122.842 121.223 0.348 0.000 2.354 256 L HA 0.664 5.005 4.340 0.000 0.000 0.269 256 L C -0.502 176.462 176.870 0.157 0.000 1.005 256 L CA -0.602 54.416 54.840 0.298 0.000 0.819 256 L CB 1.978 44.118 42.059 0.135 0.000 1.311 256 L HN 0.677 nan 8.230 nan 0.000 0.423 257 E N 2.381 122.664 120.200 0.139 0.000 2.266 257 E HA 0.844 5.194 4.350 0.000 0.000 0.268 257 E C -1.719 174.925 176.600 0.073 0.000 0.879 257 E CA -0.803 55.650 56.400 0.088 0.000 0.762 257 E CB 2.121 31.871 29.700 0.083 0.000 1.199 257 E HN 1.071 nan 8.360 nan 0.000 0.422 258 A N 2.065 124.916 122.820 0.052 0.000 2.606 258 A HA 0.688 5.008 4.320 0.000 0.000 0.293 258 A C -0.389 177.213 177.584 0.030 0.000 1.082 258 A CA -0.253 51.808 52.037 0.040 0.000 0.685 258 A CB 1.380 20.402 19.000 0.038 0.000 1.284 258 A HN 0.609 nan 8.150 nan 0.000 0.408 259 G N -0.483 108.330 108.800 0.021 0.000 2.340 259 G HA2 0.328 4.288 3.960 0.000 0.000 0.245 259 G HA3 0.328 4.288 3.960 0.000 0.000 0.245 259 G C 1.046 175.956 174.900 0.016 0.000 1.294 259 G CA 0.478 45.587 45.100 0.015 0.000 0.896 259 G HN 1.458 nan 8.290 nan 0.000 0.522 260 C N 1.918 121.225 119.300 0.011 0.000 2.446 260 C HA -0.065 4.395 4.460 0.000 0.000 0.277 260 C C 2.276 177.270 174.990 0.008 0.000 1.275 260 C CA 1.604 60.627 59.018 0.007 0.000 1.727 260 C CB -0.642 27.094 27.740 -0.007 0.000 2.010 260 C HN 0.903 nan 8.230 nan 0.000 0.486 261 D N -0.284 120.117 120.400 0.002 0.000 2.149 261 D HA -0.051 4.589 4.640 0.000 0.000 0.201 261 D C 2.195 178.498 176.300 0.004 0.000 0.972 261 D CA 0.964 54.964 54.000 0.000 0.000 0.835 261 D CB -0.175 40.622 40.800 -0.005 0.000 0.966 261 D HN 0.531 nan 8.370 nan 0.000 0.476 262 L N -0.098 121.126 121.223 0.001 0.000 2.012 262 L HA -0.156 4.184 4.340 0.000 0.000 0.210 262 L C 2.318 179.180 176.870 -0.013 0.000 1.073 262 L CA 0.573 55.407 54.840 -0.009 0.000 0.748 262 L CB -0.445 41.606 42.059 -0.013 0.000 0.891 262 L HN 0.217 nan 8.230 nan 0.000 0.431 263 L N 0.390 121.618 121.223 0.009 0.000 1.990 263 L HA -0.289 4.051 4.340 0.000 0.000 0.213 263 L C 2.603 179.552 176.870 0.132 0.000 1.072 263 L CA 1.988 56.852 54.840 0.040 0.000 0.755 263 L CB -0.657 41.470 42.059 0.112 0.000 0.889 263 L HN 0.171 nan 8.230 nan 0.000 0.432 264 K N -1.477 118.999 120.400 0.126 0.000 2.032 264 K HA -0.241 4.079 4.320 0.000 0.000 0.209 264 K C 2.086 178.743 176.600 0.094 0.000 1.048 264 K CA 1.651 58.014 56.287 0.127 0.000 0.927 264 K CB -0.087 32.434 32.500 0.035 0.000 0.712 264 K HN 0.329 nan 8.250 nan 0.000 0.441 265 Q N 0.019 119.841 119.800 0.036 0.000 2.119 265 Q HA -0.061 4.279 4.340 0.000 0.000 0.201 265 Q C 2.010 178.011 176.000 0.001 0.000 0.972 265 Q CA 1.584 57.396 55.803 0.015 0.000 0.847 265 Q CB -0.422 28.314 28.738 -0.004 0.000 0.903 265 Q HN 0.456 nan 8.270 nan 0.000 0.433 266 A N -0.304 122.492 122.820 -0.042 0.000 1.898 266 A HA -0.129 4.192 4.320 0.000 0.000 0.216 266 A C 1.864 179.378 177.584 -0.116 0.000 1.181 266 A CA 1.051 53.015 52.037 -0.121 0.000 0.620 266 A CB -0.706 18.159 19.000 -0.225 0.000 0.819 266 A HN 0.272 nan 8.150 nan 0.000 0.442 267 F N 0.209 120.149 119.950 -0.016 0.000 2.186 267 F HA -0.047 4.480 4.527 0.000 0.000 0.299 267 F C 2.747 178.535 175.800 -0.020 0.000 1.090 267 F CA 0.705 58.696 58.000 -0.016 0.000 1.307 267 F CB -0.570 38.411 39.000 -0.030 0.000 1.019 267 F HN 0.260 nan 8.300 nan 0.000 0.489 268 A N -0.120 122.795 122.820 0.159 0.000 1.930 268 A HA -0.142 4.178 4.320 0.000 0.000 0.217 268 A C 2.346 179.958 177.584 0.046 0.000 1.175 268 A CA 1.263 53.347 52.037 0.078 0.000 0.627 268 A CB -0.493 18.532 19.000 0.041 0.000 0.815 268 A HN 0.289 nan 8.150 nan 0.000 0.443 269 R N -0.626 119.891 120.500 0.029 0.000 2.090 269 R HA 0.016 4.356 4.340 0.000 0.000 0.228 269 R C 2.471 178.782 176.300 0.019 0.000 1.110 269 R CA 1.013 57.120 56.100 0.012 0.000 0.973 269 R CB -0.418 29.878 30.300 -0.007 0.000 0.869 269 R HN 0.487 nan 8.270 nan 0.000 0.440 270 A N 1.477 124.313 122.820 0.026 0.000 1.940 270 A HA -0.134 4.186 4.320 0.000 0.000 0.219 270 A C 2.353 179.972 177.584 0.058 0.000 1.176 270 A CA 1.695 53.755 52.037 0.039 0.000 0.631 270 A CB -0.551 18.482 19.000 0.056 0.000 0.814 270 A HN 0.389 nan 8.150 nan 0.000 0.446 271 A N -0.044 122.819 122.820 0.073 0.000 2.019 271 A HA -0.084 4.236 4.320 0.000 0.000 0.219 271 A C 2.024 179.625 177.584 0.029 0.000 1.164 271 A CA 1.417 53.486 52.037 0.055 0.000 0.644 271 A CB -0.639 18.389 19.000 0.045 0.000 0.805 271 A HN 0.539 nan 8.150 nan 0.000 0.449 272 I N -0.618 119.965 120.570 0.022 0.000 2.264 272 I HA -0.218 3.952 4.170 0.000 0.000 0.248 272 I C 1.359 177.484 176.117 0.013 0.000 1.111 272 I CA 1.125 62.432 61.300 0.012 0.000 1.382 272 I CB -0.187 37.818 38.000 0.008 0.000 1.060 272 I HN 0.238 nan 8.210 nan 0.000 0.418 273 L N 0.569 121.803 121.223 0.018 0.000 2.791 273 L HA 0.162 4.502 4.340 0.000 0.000 0.239 273 L C 0.958 177.844 176.870 0.027 0.000 1.203 273 L CA -0.368 54.483 54.840 0.019 0.000 1.002 273 L CB -0.444 41.625 42.059 0.016 0.000 1.295 273 L HN 0.214 nan 8.230 nan 0.000 0.504 274 S N -1.464 114.254 115.700 0.030 0.000 2.652 274 S HA 0.190 4.660 4.470 0.000 0.000 0.270 274 S C 0.274 174.894 174.600 0.035 0.000 1.243 274 S CA -0.741 57.481 58.200 0.038 0.000 0.999 274 S CB 1.314 64.538 63.200 0.040 0.000 0.973 274 S HN 0.238 nan 8.310 nan 0.000 0.544 275 N N 1.061 119.795 118.700 0.056 0.000 2.411 275 N HA -0.042 4.698 4.740 0.000 0.000 0.265 275 N C 0.906 176.432 175.510 0.027 0.000 1.266 275 N CA 0.373 53.468 53.050 0.075 0.000 0.889 275 N CB 0.304 38.892 38.487 0.169 0.000 1.069 275 N HN 0.763 nan 8.380 nan 0.000 0.476 276 E N 3.033 123.230 120.200 -0.004 0.000 2.160 276 E HA -0.253 4.097 4.350 0.000 0.000 0.195 276 E C 1.314 177.843 176.600 -0.118 0.000 0.991 276 E CA 1.253 57.623 56.400 -0.049 0.000 0.810 276 E CB 0.216 29.887 29.700 -0.049 0.000 0.742 276 E HN 0.643 nan 8.360 nan 0.000 0.466 277 K N -0.198 120.085 120.400 -0.196 0.000 2.067 277 K HA -0.047 4.273 4.320 0.000 0.000 0.203 277 K C 1.502 177.791 176.600 -0.518 0.000 1.048 277 K CA 0.827 56.845 56.287 -0.449 0.000 0.954 277 K CB 0.110 32.153 32.500 -0.762 0.000 0.737 277 K HN -0.016 nan 8.250 nan 0.000 0.444 278 F N 0.732 120.644 119.950 -0.062 0.000 2.656 278 F HA 0.301 4.828 4.527 0.000 0.000 0.291 278 F C 0.395 176.124 175.800 -0.118 0.000 1.122 278 F CA 0.002 57.950 58.000 -0.086 0.000 1.427 278 F CB 0.386 39.347 39.000 -0.065 0.000 1.125 278 F HN -0.055 nan 8.300 nan 0.000 0.583 279 R N 0.194 120.728 120.500 0.058 0.000 3.641 279 R HA -0.154 4.186 4.340 0.000 0.000 0.286 279 R C 0.531 176.828 176.300 -0.005 0.000 1.153 279 R CA 0.531 56.621 56.100 -0.016 0.000 0.775 279 R CB -2.461 27.769 30.300 -0.116 0.000 1.215 279 R HN 0.373 nan 8.270 nan 0.000 0.474 280 G N 0.682 109.504 108.800 0.038 0.000 2.403 280 G HA2 0.466 4.426 3.960 0.000 0.000 0.259 280 G HA3 0.466 4.426 3.960 0.000 0.000 0.259 280 G C 0.371 175.300 174.900 0.048 0.000 1.244 280 G CA 0.086 45.198 45.100 0.021 0.000 0.849 280 G HN 0.211 nan 8.290 nan 0.000 0.532 281 V N 0.195 120.154 119.914 0.075 0.000 3.040 281 V HA 0.819 4.939 4.120 0.000 0.000 0.312 281 V C -0.470 175.692 176.094 0.114 0.000 1.115 281 V CA -1.650 60.727 62.300 0.128 0.000 0.998 281 V CB 2.088 34.050 31.823 0.232 0.000 1.042 281 V HN 0.782 nan 8.190 nan 0.000 0.433 282 R N 1.742 122.308 120.500 0.110 0.000 2.637 282 R HA 0.813 5.153 4.340 0.000 0.000 0.291 282 R C -1.725 174.605 176.300 0.050 0.000 0.963 282 R CA -0.715 55.381 56.100 -0.007 0.000 0.901 282 R CB 1.966 32.217 30.300 -0.083 0.000 1.160 282 R HN 0.602 nan 8.270 nan 0.000 0.457 283 L N 2.860 124.060 121.223 -0.037 0.000 2.329 283 L HA 0.450 4.791 4.340 0.000 0.000 0.279 283 L C -1.150 175.635 176.870 -0.142 0.000 1.014 283 L CA -0.487 54.390 54.840 0.061 0.000 0.814 283 L CB 1.033 43.208 42.059 0.192 0.000 1.257 283 L HN 0.477 nan 8.230 nan 0.000 0.424 284 Y N 2.059 122.361 120.300 0.003 0.000 2.326 284 Y HA 0.611 5.161 4.550 0.000 0.000 0.329 284 Y C -0.320 175.551 175.900 -0.049 0.000 0.973 284 Y CA -0.951 57.140 58.100 -0.014 0.000 1.162 284 Y CB 1.907 40.360 38.460 -0.012 0.000 1.147 284 Y HN 0.181 nan 8.280 nan 0.000 0.456 285 V N 3.981 123.914 119.914 0.033 0.000 2.398 285 V HA 0.738 4.858 4.120 0.000 0.000 0.286 285 V C -0.260 175.827 176.094 -0.011 0.000 1.026 285 V CA -0.433 61.781 62.300 -0.143 0.000 0.868 285 V CB 1.329 32.857 31.823 -0.491 0.000 0.982 285 V HN 0.883 nan 8.190 nan 0.000 0.443 286 S N 2.453 118.196 115.700 0.071 0.000 2.776 286 S HA 0.591 5.061 4.470 0.000 0.000 0.292 286 S C -0.600 174.193 174.600 0.322 0.000 1.187 286 S CA -0.967 57.364 58.200 0.217 0.000 0.834 286 S CB 1.440 64.718 63.200 0.130 0.000 1.199 286 S HN 0.644 nan 8.310 nan 0.000 0.514 287 E N 0.998 121.338 120.200 0.233 0.000 2.606 287 E HA 0.068 4.418 4.350 0.000 0.000 0.248 287 E C -0.076 176.619 176.600 0.158 0.000 1.005 287 E CA 0.850 57.358 56.400 0.180 0.000 0.946 287 E CB -0.950 28.798 29.700 0.079 0.000 0.928 287 E HN 0.639 nan 8.360 nan 0.000 0.494 288 N N 2.865 121.680 118.700 0.191 0.000 2.696 288 N HA -0.311 4.429 4.740 0.000 0.000 0.249 288 N C -0.679 174.895 175.510 0.106 0.000 1.090 288 N CA 0.790 53.926 53.050 0.142 0.000 0.716 288 N CB -0.433 38.102 38.487 0.080 0.000 1.020 288 N HN 0.621 nan 8.380 nan 0.000 0.548 289 Q N 0.286 120.154 119.800 0.114 0.000 2.435 289 Q HA 0.627 4.967 4.340 0.000 0.000 0.282 289 Q C -2.174 173.837 176.000 0.017 0.000 1.020 289 Q CA -0.845 54.988 55.803 0.050 0.000 0.820 289 Q CB 1.662 30.424 28.738 0.041 0.000 1.436 289 Q HN 0.171 nan 8.270 nan 0.000 0.395 290 L N 2.569 123.786 121.223 -0.009 0.000 2.409 290 L HA 0.607 4.948 4.340 0.000 0.000 0.272 290 L C -1.752 175.103 176.870 -0.026 0.000 0.980 290 L CA -0.131 54.694 54.840 -0.025 0.000 0.826 290 L CB 1.801 43.828 42.059 -0.053 0.000 1.268 290 L HN 0.606 nan 8.230 nan 0.000 0.407 291 K N 5.432 125.849 120.400 0.027 0.000 2.270 291 K HA 0.687 5.007 4.320 0.000 0.000 0.255 291 K C -1.524 175.132 176.600 0.093 0.000 0.936 291 K CA -0.585 55.708 56.287 0.011 0.000 0.809 291 K CB 1.301 33.773 32.500 -0.046 0.000 1.131 291 K HN 0.727 nan 8.250 nan 0.000 0.427 292 I N 3.162 123.726 120.570 -0.009 0.000 2.433 292 I HA 0.281 4.451 4.170 0.000 0.000 0.292 292 I C -0.221 175.928 176.117 0.054 0.000 1.001 292 I CA -0.629 60.673 61.300 0.004 0.000 1.119 292 I CB 2.169 40.021 38.000 -0.246 0.000 1.289 292 I HN 0.727 nan 8.210 nan 0.000 0.438 293 T N 2.443 117.087 114.554 0.151 0.000 2.906 293 T HA 0.922 5.272 4.350 0.000 0.000 0.295 293 T C -0.801 173.965 174.700 0.110 0.000 1.061 293 T CA -0.851 61.317 62.100 0.113 0.000 1.000 293 T CB 2.223 71.180 68.868 0.149 0.000 1.103 293 T HN 0.731 nan 8.240 nan 0.000 0.486 294 A N 2.376 125.240 122.820 0.073 0.000 2.515 294 A HA 0.882 5.202 4.320 0.000 0.000 0.298 294 A C -0.997 176.616 177.584 0.048 0.000 1.059 294 A CA -0.989 51.088 52.037 0.066 0.000 0.698 294 A CB 1.443 20.480 19.000 0.061 0.000 1.289 294 A HN 1.215 nan 8.150 nan 0.000 0.404 295 N N 0.548 119.274 118.700 0.043 0.000 2.591 295 N HA 0.479 5.219 4.740 0.000 0.000 0.263 295 N C -1.576 173.953 175.510 0.032 0.000 1.308 295 N CA -0.591 52.478 53.050 0.032 0.000 0.837 295 N CB 1.529 40.033 38.487 0.027 0.000 1.548 295 N HN 0.708 nan 8.380 nan 0.000 0.493 296 N N -0.857 117.860 118.700 0.028 0.000 2.653 296 N HA 0.575 5.316 4.740 0.000 0.000 0.294 296 N C -2.497 173.031 175.510 0.030 0.000 1.305 296 N CA -1.733 51.337 53.050 0.033 0.000 0.827 296 N CB 0.422 38.926 38.487 0.029 0.000 1.415 296 N HN 0.150 nan 8.380 nan 0.000 0.546 297 P HA -0.054 nan 4.420 nan 0.000 0.221 297 P C -0.030 177.283 177.300 0.021 0.000 1.145 297 P CA 1.289 64.407 63.100 0.031 0.000 0.795 297 P CB 0.188 31.913 31.700 0.042 0.000 0.775 298 E N -0.847 119.363 120.200 0.018 0.000 2.476 298 E HA 0.023 4.373 4.350 0.000 0.000 0.191 298 E C -0.012 176.594 176.600 0.010 0.000 1.064 298 E CA 0.043 56.450 56.400 0.013 0.000 0.866 298 E CB -0.649 29.058 29.700 0.010 0.000 0.952 298 E HN 0.218 nan 8.360 nan 0.000 0.492 299 Q N 0.024 119.831 119.800 0.012 0.000 2.463 299 Q HA -0.228 4.112 4.340 0.000 0.000 0.299 299 Q C -0.861 175.144 176.000 0.008 0.000 1.353 299 Q CA 0.625 56.434 55.803 0.009 0.000 0.828 299 Q CB -1.690 27.051 28.738 0.006 0.000 1.157 299 Q HN 0.410 nan 8.270 nan 0.000 0.436 300 E N 0.736 120.942 120.200 0.010 0.000 2.212 300 E HA 0.526 4.876 4.350 0.000 0.000 0.270 300 E C -0.088 176.518 176.600 0.010 0.000 0.956 300 E CA -0.621 55.784 56.400 0.008 0.000 0.825 300 E CB 1.320 31.025 29.700 0.008 0.000 1.167 300 E HN 0.335 nan 8.360 nan 0.000 0.400 301 E N 0.087 120.292 120.200 0.007 0.000 2.413 301 E HA 0.775 5.126 4.350 0.000 0.000 0.277 301 E C -1.674 174.929 176.600 0.005 0.000 0.958 301 E CA -1.242 55.164 56.400 0.010 0.000 0.779 301 E CB 1.725 31.430 29.700 0.008 0.000 1.278 301 E HN 0.419 nan 8.360 nan 0.000 0.456 302 A N 1.275 124.101 122.820 0.009 0.000 2.454 302 A HA 0.717 5.037 4.320 0.000 0.000 0.302 302 A C -1.247 176.335 177.584 -0.003 0.000 1.079 302 A CA -0.627 51.411 52.037 0.001 0.000 0.731 302 A CB 1.986 20.990 19.000 0.006 0.000 1.299 302 A HN 0.710 nan 8.150 nan 0.000 0.413 303 E N 1.063 121.250 120.200 -0.021 0.000 2.304 303 E HA 0.429 4.779 4.350 0.000 0.000 0.277 303 E C -1.585 174.985 176.600 -0.050 0.000 0.898 303 E CA -0.448 55.931 56.400 -0.035 0.000 0.764 303 E CB 1.505 31.175 29.700 -0.050 0.000 1.216 303 E HN 0.569 nan 8.360 nan 0.000 0.419 304 E N 4.105 124.264 120.200 -0.069 0.000 2.210 304 E HA 0.461 4.811 4.350 0.000 0.000 0.266 304 E C -0.560 175.985 176.600 -0.092 0.000 0.883 304 E CA -0.692 55.655 56.400 -0.089 0.000 0.761 304 E CB 2.122 31.740 29.700 -0.137 0.000 1.156 304 E HN 0.509 nan 8.360 nan 0.000 0.412 305 I N 3.343 123.867 120.570 -0.077 0.000 2.474 305 I HA 0.403 4.573 4.170 0.000 0.000 0.294 305 I C -0.433 175.645 176.117 -0.065 0.000 1.005 305 I CA -0.708 60.550 61.300 -0.069 0.000 1.113 305 I CB 1.383 39.349 38.000 -0.057 0.000 1.289 305 I HN 0.211 nan 8.210 nan 0.000 0.436 306 L N 4.450 125.636 121.223 -0.062 0.000 2.354 306 L HA 0.482 4.822 4.340 0.000 0.000 0.264 306 L C -1.031 175.827 176.870 -0.021 0.000 1.008 306 L CA -0.936 53.875 54.840 -0.049 0.000 0.819 306 L CB 2.158 44.175 42.059 -0.069 0.000 1.339 306 L HN 0.414 nan 8.230 nan 0.000 0.420 307 D N 1.353 121.748 120.400 -0.008 0.000 2.264 307 D HA 0.469 5.109 4.640 0.000 0.000 0.250 307 D C -0.420 175.893 176.300 0.022 0.000 1.113 307 D CA 0.143 54.150 54.000 0.011 0.000 0.871 307 D CB 1.667 42.474 40.800 0.012 0.000 1.167 307 D HN 0.281 nan 8.370 nan 0.000 0.447 308 V N -0.656 119.286 119.914 0.045 0.000 3.156 308 V HA 0.750 4.870 4.120 0.000 0.000 0.311 308 V C -0.073 176.078 176.094 0.094 0.000 1.208 308 V CA -1.039 61.297 62.300 0.062 0.000 1.063 308 V CB 1.501 33.360 31.823 0.061 0.000 1.098 308 V HN 0.510 nan 8.190 nan 0.000 0.452 309 T N 0.423 115.043 114.554 0.109 0.000 2.744 309 T HA 0.705 5.055 4.350 0.000 0.000 0.291 309 T C -1.173 173.665 174.700 0.230 0.000 0.957 309 T CA -0.229 61.950 62.100 0.130 0.000 1.002 309 T CB 0.426 69.345 68.868 0.085 0.000 0.919 309 T HN 1.469 nan 8.240 nan 0.000 0.468 310 Y N 2.765 123.093 120.300 0.047 0.000 2.409 310 Y HA 0.453 5.003 4.550 0.000 0.000 0.321 310 Y C -0.180 175.746 175.900 0.044 0.000 1.209 310 Y CA -0.627 57.507 58.100 0.056 0.000 1.086 310 Y CB 1.603 40.099 38.460 0.061 0.000 1.320 310 Y HN 0.779 nan 8.280 nan 0.000 0.440 311 S N 1.566 116.866 115.700 -0.667 0.000 2.993 311 S HA 0.479 4.950 4.470 0.000 0.000 0.257 311 S C 0.336 174.609 174.600 -0.546 0.000 0.997 311 S CA -0.011 57.930 58.200 -0.432 0.000 1.191 311 S CB 0.371 63.451 63.200 -0.201 0.000 1.143 311 S HN 0.962 nan 8.310 nan 0.000 0.655 312 G N 1.344 109.494 108.800 -1.084 0.000 2.568 312 G HA2 0.701 4.661 3.960 0.000 0.000 0.293 312 G HA3 0.701 4.661 3.960 0.000 0.000 0.293 312 G C 0.016 174.815 174.900 -0.169 0.000 1.347 312 G CA -0.484 44.299 45.100 -0.529 0.000 1.039 312 G HN 0.631 nan 8.290 nan 0.000 0.523 313 A N -0.625 122.230 122.820 0.060 0.000 2.462 313 A HA 0.392 4.712 4.320 0.000 0.000 0.243 313 A C 0.434 178.167 177.584 0.250 0.000 1.076 313 A CA -0.023 52.088 52.037 0.124 0.000 0.773 313 A CB 0.007 19.061 19.000 0.091 0.000 1.010 313 A HN 0.624 nan 8.150 nan 0.000 0.493 314 E N 0.327 120.641 120.200 0.190 0.000 2.392 314 E HA 0.378 4.729 4.350 0.000 0.000 0.264 314 E C 0.135 176.812 176.600 0.129 0.000 1.024 314 E CA 0.553 57.063 56.400 0.184 0.000 0.903 314 E CB 0.387 30.166 29.700 0.132 0.000 0.963 314 E HN 0.682 nan 8.360 nan 0.000 0.432 315 M N 0.205 119.861 119.600 0.093 0.000 2.880 315 M HA 0.507 4.987 4.480 0.000 0.000 0.269 315 M C -1.429 174.860 176.300 -0.018 0.000 1.248 315 M CA -0.937 54.387 55.300 0.040 0.000 0.821 315 M CB 2.095 34.721 32.600 0.042 0.000 1.650 315 M HN 0.279 nan 8.290 nan 0.000 0.479 316 E N 0.944 121.093 120.200 -0.086 0.000 2.272 316 E HA 0.814 5.164 4.350 0.000 0.000 0.269 316 E C -2.149 174.330 176.600 -0.201 0.000 0.877 316 E CA -0.830 55.423 56.400 -0.244 0.000 0.755 316 E CB 3.064 32.569 29.700 -0.326 0.000 1.192 316 E HN 0.743 nan 8.360 nan 0.000 0.422 317 I N 2.240 122.676 120.570 -0.224 0.000 2.827 317 I HA 0.611 4.781 4.170 0.000 0.000 0.298 317 I C -0.891 175.061 176.117 -0.274 0.000 1.235 317 I CA -0.577 60.590 61.300 -0.223 0.000 1.021 317 I CB 1.959 39.882 38.000 -0.128 0.000 1.259 317 I HN 0.632 nan 8.210 nan 0.000 0.427 318 G N 4.803 113.365 108.800 -0.398 0.000 2.417 318 G HA2 0.733 4.693 3.960 0.000 0.000 0.334 318 G HA3 0.733 4.693 3.960 0.000 0.000 0.334 318 G C -1.731 172.757 174.900 -0.686 0.000 1.150 318 G CA -0.272 44.619 45.100 -0.349 0.000 0.923 318 G HN 0.380 nan 8.290 nan 0.000 0.485 319 F N -0.437 119.496 119.950 -0.028 0.000 2.631 319 F HA 0.360 4.888 4.527 0.000 0.000 0.308 319 F C -0.010 175.735 175.800 -0.092 0.000 1.097 319 F CA -1.247 56.725 58.000 -0.046 0.000 0.952 319 F CB 2.197 41.157 39.000 -0.065 0.000 1.307 319 F HN 0.374 nan 8.300 nan 0.000 0.450 320 N N 1.545 120.282 118.700 0.062 0.000 2.431 320 N HA 0.018 4.758 4.740 0.000 0.000 0.265 320 N C 0.720 176.143 175.510 -0.146 0.000 1.184 320 N CA 0.350 53.284 53.050 -0.192 0.000 0.943 320 N CB 1.540 39.589 38.487 -0.730 0.000 1.080 320 N HN 0.644 nan 8.380 nan 0.000 0.477 321 V N 3.696 123.548 119.914 -0.103 0.000 2.626 321 V HA -0.160 3.960 4.120 0.000 0.000 0.252 321 V C 1.853 177.854 176.094 -0.154 0.000 1.067 321 V CA 1.819 64.054 62.300 -0.108 0.000 1.081 321 V CB -0.359 31.475 31.823 0.019 0.000 0.686 321 V HN 0.736 nan 8.190 nan 0.000 0.468 322 S N -0.422 115.184 115.700 -0.158 0.000 2.368 322 S HA -0.173 4.297 4.470 0.000 0.000 0.225 322 S C 1.778 176.392 174.600 0.025 0.000 1.030 322 S CA 1.780 59.925 58.200 -0.091 0.000 0.999 322 S CB -0.431 62.714 63.200 -0.092 0.000 0.844 322 S HN 0.734 nan 8.310 nan 0.000 0.459 323 Y N 1.379 121.641 120.300 -0.064 0.000 2.181 323 Y HA -0.029 4.521 4.550 0.000 0.000 0.288 323 Y C 2.539 178.338 175.900 -0.168 0.000 1.146 323 Y CA -0.371 57.705 58.100 -0.040 0.000 1.164 323 Y CB -1.331 37.148 38.460 0.032 0.000 0.982 323 Y HN 0.073 nan 8.280 nan 0.000 0.515 324 V N -0.183 119.647 119.914 -0.141 0.000 2.358 324 V HA -0.253 3.868 4.120 0.000 0.000 0.246 324 V C 2.418 178.285 176.094 -0.379 0.000 1.047 324 V CA 1.352 63.401 62.300 -0.419 0.000 1.035 324 V CB -0.811 30.510 31.823 -0.836 0.000 0.658 324 V HN 0.303 nan 8.190 nan 0.000 0.452 325 L N -0.286 120.759 121.223 -0.297 0.000 2.141 325 L HA -0.136 4.204 4.340 0.000 0.000 0.209 325 L C 2.341 179.042 176.870 -0.282 0.000 1.094 325 L CA 1.205 55.907 54.840 -0.231 0.000 0.763 325 L CB -0.631 41.345 42.059 -0.139 0.000 0.908 325 L HN 0.329 nan 8.230 nan 0.000 0.437 326 D N -0.318 119.900 120.400 -0.303 0.000 2.149 326 D HA -0.164 4.476 4.640 0.000 0.000 0.198 326 D C 2.292 178.079 176.300 -0.854 0.000 0.990 326 D CA 1.121 54.765 54.000 -0.594 0.000 0.839 326 D CB -0.095 40.359 40.800 -0.576 0.000 0.948 326 D HN 0.100 nan 8.370 nan 0.000 0.460 327 V N 0.865 120.445 119.914 -0.557 0.000 2.307 327 V HA -0.183 3.937 4.120 0.000 0.000 0.245 327 V C 2.588 178.348 176.094 -0.556 0.000 1.045 327 V CA 1.055 62.976 62.300 -0.631 0.000 1.024 327 V CB -0.372 31.183 31.823 -0.446 0.000 0.651 327 V HN 0.192 nan 8.190 nan 0.000 0.449 328 L N -0.117 120.882 121.223 -0.373 0.000 2.141 328 L HA -0.158 4.182 4.340 0.000 0.000 0.209 328 L C 2.140 178.876 176.870 -0.224 0.000 1.094 328 L CA 1.698 56.391 54.840 -0.245 0.000 0.763 328 L CB -0.727 41.243 42.059 -0.148 0.000 0.908 328 L HN 0.428 nan 8.230 nan 0.000 0.437 329 N N -0.220 118.316 118.700 -0.273 0.000 2.270 329 N HA -0.086 4.654 4.740 0.000 0.000 0.181 329 N C 1.894 177.271 175.510 -0.221 0.000 1.016 329 N CA 0.832 53.748 53.050 -0.224 0.000 0.870 329 N CB -0.033 38.309 38.487 -0.242 0.000 0.979 329 N HN 0.286 nan 8.380 nan 0.000 0.431 330 A N 0.513 123.138 122.820 -0.326 0.000 2.016 330 A HA 0.032 4.352 4.320 0.000 0.000 0.217 330 A C 2.018 179.551 177.584 -0.085 0.000 1.162 330 A CA 0.658 52.587 52.037 -0.181 0.000 0.662 330 A CB -0.290 18.617 19.000 -0.155 0.000 0.812 330 A HN 0.165 nan 8.150 nan 0.000 0.450 331 L N -0.311 120.817 121.223 -0.158 0.000 2.068 331 L HA -0.085 4.255 4.340 0.000 0.000 0.204 331 L C 1.122 177.975 176.870 -0.027 0.000 1.076 331 L CA 1.078 55.884 54.840 -0.056 0.000 0.753 331 L CB -0.301 41.707 42.059 -0.084 0.000 0.910 331 L HN 0.631 nan 8.230 nan 0.000 0.439 332 K N 0.831 121.200 120.400 -0.051 0.000 3.777 332 K HA -0.237 4.083 4.320 0.000 0.000 0.276 332 K C -0.644 175.949 176.600 -0.011 0.000 0.877 332 K CA 0.676 56.945 56.287 -0.030 0.000 0.724 332 K CB -2.654 29.828 32.500 -0.029 0.000 1.589 332 K HN 0.491 nan 8.250 nan 0.000 0.444 333 C N -1.700 117.595 119.300 -0.008 0.000 3.235 333 C HA 0.519 4.979 4.460 0.000 0.000 0.351 333 C C 1.681 176.671 174.990 0.001 0.000 1.520 333 C CA -0.920 58.099 59.018 0.002 0.000 1.474 333 C CB 2.035 29.782 27.740 0.011 0.000 2.019 333 C HN 0.488 nan 8.230 nan 0.000 0.446 334 E N 1.128 121.332 120.200 0.005 0.000 2.028 334 E HA 0.014 4.364 4.350 0.000 0.000 0.190 334 E C -0.058 176.547 176.600 0.009 0.000 0.984 334 E CA 1.225 57.628 56.400 0.006 0.000 0.800 334 E CB -0.093 29.611 29.700 0.007 0.000 0.758 334 E HN 0.632 nan 8.360 nan 0.000 0.448 335 N N 0.512 119.220 118.700 0.013 0.000 2.269 335 N HA 0.253 4.994 4.740 0.000 0.000 0.304 335 N C -0.338 175.183 175.510 0.019 0.000 1.072 335 N CA -0.321 52.739 53.050 0.018 0.000 0.802 335 N CB 2.850 41.350 38.487 0.023 0.000 1.348 335 N HN -0.125 nan 8.380 nan 0.000 0.484 336 V N -0.696 119.231 119.914 0.021 0.000 2.881 336 V HA 0.678 4.798 4.120 0.000 0.000 0.316 336 V C 0.019 176.127 176.094 0.024 0.000 1.070 336 V CA -1.008 61.303 62.300 0.019 0.000 0.976 336 V CB 2.131 33.959 31.823 0.009 0.000 1.038 336 V HN 0.653 nan 8.190 nan 0.000 0.446 337 R N 2.833 123.341 120.500 0.015 0.000 2.437 337 R HA 0.737 5.077 4.340 0.000 0.000 0.310 337 R C -0.883 175.411 176.300 -0.010 0.000 0.955 337 R CA -0.635 55.466 56.100 0.002 0.000 0.851 337 R CB 1.634 31.915 30.300 -0.031 0.000 1.161 337 R HN 0.932 nan 8.270 nan 0.000 0.446 338 M N 5.386 124.989 119.600 0.005 0.000 2.336 338 M HA 0.406 4.886 4.480 0.000 0.000 0.342 338 M C -0.749 175.554 176.300 0.006 0.000 1.128 338 M CA -0.541 54.760 55.300 0.002 0.000 1.016 338 M CB 2.230 34.840 32.600 0.017 0.000 1.665 338 M HN 0.403 nan 8.290 nan 0.000 0.445 339 M N 4.485 124.084 119.600 -0.002 0.000 2.134 339 M HA 0.557 5.037 4.480 0.000 0.000 0.310 339 M C -1.339 175.032 176.300 0.119 0.000 0.966 339 M CA -0.427 54.891 55.300 0.028 0.000 0.922 339 M CB 1.482 34.024 32.600 -0.097 0.000 1.537 339 M HN 0.524 nan 8.290 nan 0.000 0.424 340 L N 1.283 122.617 121.223 0.186 0.000 2.319 340 L HA 0.731 5.071 4.340 0.000 0.000 0.267 340 L C 0.623 177.590 176.870 0.163 0.000 1.011 340 L CA -0.255 54.686 54.840 0.169 0.000 0.818 340 L CB 2.098 44.251 42.059 0.157 0.000 1.316 340 L HN 0.656 nan 8.230 nan 0.000 0.432 341 T N -1.191 113.440 114.554 0.129 0.000 3.221 341 T HA 0.236 4.587 4.350 0.000 0.000 0.250 341 T C -0.850 173.898 174.700 0.080 0.000 0.988 341 T CA 0.516 62.677 62.100 0.102 0.000 1.163 341 T CB 0.510 69.429 68.868 0.085 0.000 1.098 341 T HN 0.875 nan 8.240 nan 0.000 0.422 342 D N -0.651 119.788 120.400 0.064 0.000 2.738 342 D HA 0.209 4.849 4.640 0.000 0.000 0.308 342 D C 0.655 176.960 176.300 0.008 0.000 1.311 342 D CA 0.043 54.065 54.000 0.036 0.000 0.799 342 D CB 0.134 40.950 40.800 0.027 0.000 1.332 342 D HN 0.039 nan 8.370 nan 0.000 0.441 343 S N -1.116 114.569 115.700 -0.024 0.000 2.481 343 S HA -0.021 4.449 4.470 0.000 0.000 0.231 343 S C 1.603 176.145 174.600 -0.096 0.000 0.996 343 S CA 0.962 59.117 58.200 -0.076 0.000 0.942 343 S CB -0.689 62.457 63.200 -0.089 0.000 0.768 343 S HN 1.083 nan 8.310 nan 0.000 0.520 344 V N -1.969 117.913 119.914 -0.053 0.000 3.427 344 V HA 0.479 4.600 4.120 0.000 0.000 0.305 344 V C 0.140 176.222 176.094 -0.020 0.000 1.412 344 V CA -0.516 61.753 62.300 -0.052 0.000 1.086 344 V CB -0.343 31.458 31.823 -0.037 0.000 0.964 344 V HN 0.284 nan 8.190 nan 0.000 0.439 345 S N 1.575 117.278 115.700 0.004 0.000 2.621 345 S HA 0.660 5.130 4.470 0.000 0.000 0.302 345 S C 0.375 175.026 174.600 0.085 0.000 1.093 345 S CA 0.002 58.227 58.200 0.041 0.000 1.017 345 S CB 1.776 65.006 63.200 0.050 0.000 1.077 345 S HN 0.806 nan 8.310 nan 0.000 0.517 346 S N 0.750 116.517 115.700 0.111 0.000 2.580 346 S HA 0.427 4.897 4.470 0.000 0.000 0.266 346 S C 0.186 174.906 174.600 0.200 0.000 1.354 346 S CA -0.704 57.602 58.200 0.176 0.000 1.008 346 S CB 0.079 63.361 63.200 0.136 0.000 0.898 346 S HN 0.872 nan 8.310 nan 0.000 0.555 347 V N -0.870 119.193 119.914 0.248 0.000 2.715 347 V HA 0.650 4.770 4.120 0.000 0.000 0.310 347 V C -0.589 175.560 176.094 0.092 0.000 1.054 347 V CA -0.964 61.438 62.300 0.169 0.000 0.928 347 V CB 1.341 33.269 31.823 0.175 0.000 1.007 347 V HN 1.032 nan 8.190 nan 0.000 0.437 348 Q N 2.373 122.213 119.800 0.067 0.000 2.312 348 Q HA 0.756 5.096 4.340 0.000 0.000 0.263 348 Q C -1.415 174.605 176.000 0.033 0.000 0.995 348 Q CA -0.715 55.120 55.803 0.053 0.000 0.853 348 Q CB 1.909 30.672 28.738 0.042 0.000 1.300 348 Q HN 0.877 nan 8.270 nan 0.000 0.448 349 I N 2.463 123.076 120.570 0.071 0.000 2.608 349 I HA 0.498 4.668 4.170 0.000 0.000 0.295 349 I C -0.559 175.647 176.117 0.148 0.000 1.049 349 I CA -0.623 60.717 61.300 0.067 0.000 1.063 349 I CB 2.262 40.272 38.000 0.018 0.000 1.248 349 I HN 0.655 nan 8.210 nan 0.000 0.424 350 E N 2.227 122.482 120.200 0.091 0.000 2.433 350 E HA 0.184 4.534 4.350 0.000 0.000 0.278 350 E C -1.661 174.981 176.600 0.070 0.000 0.976 350 E CA -0.949 55.514 56.400 0.105 0.000 0.793 350 E CB 2.136 31.858 29.700 0.037 0.000 1.311 350 E HN 0.479 nan 8.360 nan 0.000 0.460 351 D N 0.741 121.186 120.400 0.074 0.000 2.450 351 D HA 0.044 4.684 4.640 0.000 0.000 0.247 351 D C 0.563 176.881 176.300 0.029 0.000 1.162 351 D CA 0.384 54.410 54.000 0.044 0.000 0.879 351 D CB 1.445 42.273 40.800 0.046 0.000 1.163 351 D HN 0.564 nan 8.370 nan 0.000 0.472 352 A N 3.806 126.640 122.820 0.023 0.000 2.070 352 A HA -0.009 4.311 4.320 0.000 0.000 0.220 352 A C 1.828 179.425 177.584 0.022 0.000 1.159 352 A CA 1.706 53.755 52.037 0.021 0.000 0.656 352 A CB -0.156 18.859 19.000 0.027 0.000 0.800 352 A HN 0.614 nan 8.150 nan 0.000 0.453 353 A N -1.808 121.024 122.820 0.021 0.000 2.348 353 A HA 0.516 4.836 4.320 0.000 0.000 0.224 353 A C 0.845 178.439 177.584 0.017 0.000 1.227 353 A CA 0.806 52.855 52.037 0.019 0.000 0.885 353 A CB -0.052 18.959 19.000 0.017 0.000 0.933 353 A HN 0.581 nan 8.150 nan 0.000 0.506 354 S N -1.232 114.479 115.700 0.018 0.000 2.543 354 S HA 0.379 4.849 4.470 0.000 0.000 0.271 354 S C -0.384 174.222 174.600 0.011 0.000 1.148 354 S CA -0.439 57.769 58.200 0.013 0.000 0.914 354 S CB 1.417 64.626 63.200 0.014 0.000 1.096 354 S HN 0.307 nan 8.310 nan 0.000 0.471 355 Q N 1.932 121.734 119.800 0.003 0.000 2.246 355 Q HA 0.174 4.514 4.340 0.000 0.000 0.202 355 Q C 1.246 177.231 176.000 -0.026 0.000 0.883 355 Q CA -0.056 55.743 55.803 -0.005 0.000 0.952 355 Q CB 0.215 28.953 28.738 0.001 0.000 1.078 355 Q HN 0.711 nan 8.270 nan 0.000 0.493 356 S N 0.726 116.410 115.700 -0.026 0.000 2.383 356 S HA -0.094 4.376 4.470 0.000 0.000 0.229 356 S C 0.771 175.315 174.600 -0.094 0.000 1.030 356 S CA 1.060 59.230 58.200 -0.049 0.000 1.002 356 S CB 0.107 63.289 63.200 -0.031 0.000 0.829 356 S HN 0.454 nan 8.310 nan 0.000 0.467 357 A N -0.127 122.644 122.820 -0.081 0.000 2.413 357 A HA 0.868 5.189 4.320 0.000 0.000 0.307 357 A C -0.754 176.702 177.584 -0.214 0.000 1.087 357 A CA -0.307 51.621 52.037 -0.182 0.000 0.750 357 A CB 1.632 20.592 19.000 -0.066 0.000 1.296 357 A HN 0.464 nan 8.150 nan 0.000 0.423 358 A N 0.400 122.935 122.820 -0.474 0.000 2.549 358 A HA 0.784 5.104 4.320 0.000 0.000 0.297 358 A C -1.818 175.375 177.584 -0.652 0.000 1.061 358 A CA -0.404 51.446 52.037 -0.313 0.000 0.690 358 A CB 0.967 19.875 19.000 -0.152 0.000 1.287 358 A HN 0.910 nan 8.150 nan 0.000 0.402 359 Y N -0.030 120.264 120.300 -0.010 0.000 2.477 359 Y HA 0.605 5.156 4.550 0.000 0.000 0.347 359 Y C -0.185 175.715 175.900 0.001 0.000 0.981 359 Y CA -0.892 57.209 58.100 0.001 0.000 1.033 359 Y CB 2.534 41.017 38.460 0.038 0.000 1.245 359 Y HN 0.447 nan 8.280 nan 0.000 0.455 360 V N 3.720 123.713 119.914 0.132 0.000 2.588 360 V HA 0.634 4.754 4.120 0.000 0.000 0.304 360 V C -0.934 175.227 176.094 0.111 0.000 1.042 360 V CA -0.854 61.507 62.300 0.101 0.000 0.877 360 V CB 1.851 33.720 31.823 0.077 0.000 0.996 360 V HN 0.542 nan 8.190 nan 0.000 0.425 361 V N 5.254 125.242 119.914 0.123 0.000 2.531 361 V HA 0.484 4.604 4.120 0.000 0.000 0.301 361 V C -0.169 176.137 176.094 0.353 0.000 1.034 361 V CA -0.586 61.822 62.300 0.180 0.000 0.865 361 V CB 1.833 33.677 31.823 0.035 0.000 0.995 361 V HN 0.881 nan 8.190 nan 0.000 0.424 362 M N 9.019 128.810 119.600 0.318 0.000 2.211 362 M HA 0.477 4.957 4.480 0.000 0.000 0.356 362 M C -2.307 174.171 176.300 0.296 0.000 1.216 362 M CA -1.759 53.707 55.300 0.277 0.000 1.134 362 M CB 1.113 33.828 32.600 0.192 0.000 1.564 362 M HN 0.405 nan 8.290 nan 0.000 0.463 363 P HA 0.176 nan 4.420 nan 0.000 0.274 363 P C -0.973 176.185 177.300 -0.237 0.000 1.256 363 P CA -0.226 62.578 63.100 -0.493 0.000 0.795 363 P CB 0.644 31.934 31.700 -0.684 0.000 1.038 364 M N 0.241 119.656 119.600 -0.309 0.000 2.368 364 M HA 0.320 4.801 4.480 0.000 0.000 0.311 364 M C 1.072 177.255 176.300 -0.196 0.000 1.168 364 M CA -0.541 54.648 55.300 -0.186 0.000 1.044 364 M CB 0.800 33.307 32.600 -0.155 0.000 1.506 364 M HN 0.180 nan 8.290 nan 0.000 0.475 365 R N 1.024 121.438 120.500 -0.143 0.000 2.490 365 R HA 0.414 4.755 4.340 0.000 0.000 0.280 365 R C -0.545 175.672 176.300 -0.138 0.000 1.077 365 R CA -0.300 55.721 56.100 -0.132 0.000 1.065 365 R CB 0.477 30.715 30.300 -0.102 0.000 1.003 365 R HN 0.570 nan 8.270 nan 0.000 0.470 366 L N 0.000 121.143 121.223 -0.133 0.000 2.949 366 L HA 0.000 4.340 4.340 0.000 0.000 0.249 366 L CA 0.000 54.768 54.840 -0.120 0.000 0.813 366 L CB 0.000 41.984 42.059 -0.124 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502