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 1ok7_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 0.000 176.361 176.300 0.102 0.000 1.140 1 M CA 0.000 55.356 55.300 0.093 0.000 0.988 1 M CB 0.000 32.657 32.600 0.096 0.000 1.302 2 K N 4.732 125.231 120.400 0.165 0.000 2.543 2 K HA 0.788 5.105 4.320 -0.004 0.000 0.255 2 K C -2.180 174.590 176.600 0.284 0.000 0.934 2 K CA -0.481 55.877 56.287 0.118 0.000 0.810 2 K CB 2.002 34.539 32.500 0.062 0.000 1.315 2 K HN 0.557 nan 8.250 nan 0.000 0.433 3 F N -1.227 118.772 119.950 0.083 0.000 2.678 3 F HA 0.557 5.081 4.527 -0.005 0.000 0.308 3 F C -1.550 174.307 175.800 0.095 0.000 1.118 3 F CA -0.749 57.314 58.000 0.106 0.000 0.959 3 F CB 1.964 41.016 39.000 0.087 0.000 1.305 3 F HN 0.210 nan 8.300 nan 0.000 0.443 4 T N 2.666 117.383 114.554 0.270 0.000 2.881 4 T HA 0.663 5.010 4.350 -0.004 0.000 0.291 4 T C -1.040 173.811 174.700 0.252 0.000 0.990 4 T CA -0.637 61.559 62.100 0.160 0.000 0.976 4 T CB 1.422 70.344 68.868 0.091 0.000 0.970 4 T HN 1.141 nan 8.240 nan 0.000 0.438 5 V N 0.499 120.569 119.914 0.261 0.000 2.925 5 V HA 0.683 4.801 4.120 -0.004 0.000 0.311 5 V C -0.222 175.968 176.094 0.161 0.000 1.104 5 V CA -1.213 61.232 62.300 0.241 0.000 0.954 5 V CB 2.039 34.060 31.823 0.330 0.000 1.022 5 V HN 0.898 nan 8.190 nan 0.000 0.427 6 E N 3.009 123.283 120.200 0.124 0.000 2.392 6 E HA 0.138 4.486 4.350 -0.004 0.000 0.264 6 E C 1.090 177.751 176.600 0.100 0.000 1.024 6 E CA -0.056 56.395 56.400 0.086 0.000 0.903 6 E CB 1.065 30.794 29.700 0.048 0.000 0.963 6 E HN 0.812 nan 8.360 nan 0.000 0.432 7 R N 3.257 123.788 120.500 0.053 0.000 2.112 7 R HA -0.257 4.080 4.340 -0.004 0.000 0.242 7 R C 1.317 177.632 176.300 0.026 0.000 1.137 7 R CA 2.535 58.645 56.100 0.016 0.000 0.944 7 R CB -0.034 30.255 30.300 -0.019 0.000 0.857 7 R HN 0.567 nan 8.270 nan 0.000 0.435 8 E N -1.021 119.208 120.200 0.049 0.000 2.268 8 E HA -0.150 4.197 4.350 -0.004 0.000 0.195 8 E C 1.648 178.312 176.600 0.106 0.000 0.995 8 E CA 1.122 57.559 56.400 0.061 0.000 0.836 8 E CB -0.211 29.523 29.700 0.056 0.000 0.763 8 E HN 0.499 nan 8.360 nan 0.000 0.491 9 H N -0.702 118.378 119.070 0.017 0.000 2.495 9 H HA 0.061 4.614 4.556 -0.004 0.000 0.287 9 H C 1.519 176.858 175.328 0.018 0.000 1.033 9 H CA 0.818 56.876 56.048 0.017 0.000 1.307 9 H CB 0.208 29.979 29.762 0.015 0.000 1.401 9 H HN 0.148 nan 8.280 nan 0.000 0.555 10 L N -1.246 120.002 121.223 0.042 0.000 2.357 10 L HA 0.114 4.451 4.340 -0.004 0.000 0.211 10 L C 1.759 178.630 176.870 0.003 0.000 1.075 10 L CA 0.611 55.452 54.840 0.002 0.000 0.830 10 L CB -0.439 41.646 42.059 0.044 0.000 0.996 10 L HN 0.200 nan 8.230 nan 0.000 0.467 11 L N 0.372 121.599 121.223 0.008 0.000 1.970 11 L HA -0.248 4.089 4.340 -0.004 0.000 0.212 11 L C 2.606 179.570 176.870 0.156 0.000 1.071 11 L CA 2.130 56.996 54.840 0.044 0.000 0.751 11 L CB -0.749 41.309 42.059 -0.001 0.000 0.889 11 L HN 0.329 nan 8.230 nan 0.000 0.432 12 K N -1.034 119.442 120.400 0.126 0.000 2.057 12 K HA -0.150 4.167 4.320 -0.004 0.000 0.207 12 K C -0.410 176.314 176.600 0.207 0.000 1.049 12 K CA 1.569 57.946 56.287 0.150 0.000 0.931 12 K CB -0.951 31.633 32.500 0.141 0.000 0.714 12 K HN 0.247 nan 8.250 nan 0.000 0.440 13 P HA -0.170 nan 4.420 nan 0.000 0.215 13 P C 1.207 178.642 177.300 0.225 0.000 1.153 13 P CA 1.201 64.488 63.100 0.311 0.000 0.853 13 P CB 0.050 31.788 31.700 0.063 0.000 0.788 14 L N -0.814 120.507 121.223 0.164 0.000 2.042 14 L HA -0.241 4.097 4.340 -0.004 0.000 0.210 14 L C 2.789 179.697 176.870 0.063 0.000 1.076 14 L CA 1.637 56.578 54.840 0.167 0.000 0.749 14 L CB -0.796 41.404 42.059 0.233 0.000 0.893 14 L HN 0.059 nan 8.230 nan 0.000 0.432 15 Q N -0.645 119.170 119.800 0.024 0.000 2.050 15 Q HA -0.243 4.095 4.340 -0.004 0.000 0.202 15 Q C 2.294 178.184 176.000 -0.183 0.000 0.980 15 Q CA 1.443 57.090 55.803 -0.261 0.000 0.840 15 Q CB 0.085 28.752 28.738 -0.119 0.000 0.898 15 Q HN 0.460 nan 8.270 nan 0.000 0.424 16 Q N -0.191 119.555 119.800 -0.091 0.000 2.079 16 Q HA -0.120 4.217 4.340 -0.004 0.000 0.200 16 Q C 2.257 178.226 176.000 -0.052 0.000 0.974 16 Q CA 1.776 57.482 55.803 -0.161 0.000 0.840 16 Q CB -0.257 28.236 28.738 -0.407 0.000 0.898 16 Q HN 0.529 nan 8.270 nan 0.000 0.430 17 V N -2.265 117.691 119.914 0.069 0.000 2.970 17 V HA -0.024 4.093 4.120 -0.004 0.000 0.260 17 V C 1.802 177.933 176.094 0.061 0.000 1.100 17 V CA 1.473 63.835 62.300 0.103 0.000 1.122 17 V CB -0.342 31.566 31.823 0.143 0.000 0.721 17 V HN 0.037 nan 8.190 nan 0.000 0.483 18 S N 1.130 116.827 115.700 -0.005 0.000 2.527 18 S HA 0.162 4.630 4.470 -0.004 0.000 0.222 18 S C 2.025 176.598 174.600 -0.045 0.000 0.985 18 S CA 0.789 58.972 58.200 -0.029 0.000 0.921 18 S CB -0.136 62.992 63.200 -0.120 0.000 0.772 18 S HN 0.812 nan 8.310 nan 0.000 0.529 19 G N 3.586 112.348 108.800 -0.063 0.000 2.599 19 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.219 19 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.219 19 G C -0.483 174.402 174.900 -0.025 0.000 1.193 19 G CA 1.062 46.120 45.100 -0.070 0.000 0.778 19 G HN 0.482 nan 8.290 nan 0.000 0.589 20 P HA 0.070 nan 4.420 nan 0.000 0.231 20 P C 0.173 177.496 177.300 0.039 0.000 1.158 20 P CA 0.261 63.393 63.100 0.054 0.000 0.763 20 P CB 0.014 31.785 31.700 0.118 0.000 0.805 21 L N 0.110 121.351 121.223 0.029 0.000 2.371 21 L HA 0.452 4.789 4.340 -0.004 0.000 0.272 21 L C 1.423 178.300 176.870 0.011 0.000 1.124 21 L CA 0.008 54.865 54.840 0.027 0.000 0.816 21 L CB 0.317 42.398 42.059 0.038 0.000 1.129 21 L HN -0.107 nan 8.230 nan 0.000 0.448 22 G N 0.528 109.336 108.800 0.013 0.000 2.488 22 G HA2 0.442 4.400 3.960 -0.004 0.000 0.318 22 G HA3 0.442 4.400 3.960 -0.004 0.000 0.318 22 G C 0.855 175.761 174.900 0.010 0.000 1.188 22 G CA -0.123 44.982 45.100 0.008 0.000 0.944 22 G HN 0.809 nan 8.290 nan 0.000 0.495 23 G N -1.104 107.700 108.800 0.007 0.000 2.448 23 G HA2 -0.064 3.893 3.960 -0.004 0.000 0.219 23 G HA3 -0.064 3.893 3.960 -0.004 0.000 0.219 23 G C 0.957 175.867 174.900 0.016 0.000 1.127 23 G CA 0.283 45.390 45.100 0.011 0.000 0.766 23 G HN 0.526 nan 8.290 nan 0.000 0.552 24 R N 0.880 121.388 120.500 0.014 0.000 2.545 24 R HA 0.274 4.612 4.340 -0.004 0.000 0.289 24 R C -2.609 173.699 176.300 0.013 0.000 1.327 24 R CA -1.414 54.695 56.100 0.015 0.000 1.040 24 R CB 1.630 31.937 30.300 0.012 0.000 1.176 24 R HN 0.060 nan 8.270 nan 0.000 0.518 25 P HA 0.044 nan 4.420 nan 0.000 0.268 25 P C 0.321 177.625 177.300 0.007 0.000 1.204 25 P CA -0.039 63.068 63.100 0.012 0.000 0.768 25 P CB 1.316 33.028 31.700 0.020 0.000 0.842 26 T N 1.922 116.475 114.554 -0.001 0.000 2.720 26 T HA -0.047 4.301 4.350 -0.004 0.000 0.268 26 T C 1.016 175.714 174.700 -0.004 0.000 1.037 26 T CA 1.111 63.208 62.100 -0.004 0.000 1.144 26 T CB -0.194 68.667 68.868 -0.011 0.000 0.864 26 T HN 0.332 nan 8.240 nan 0.000 0.444 27 L N -0.141 121.078 121.223 -0.007 0.000 2.371 27 L HA 0.322 4.659 4.340 -0.004 0.000 0.262 27 L C -1.859 175.013 176.870 0.003 0.000 1.006 27 L CA -2.492 52.345 54.840 -0.005 0.000 0.818 27 L CB 2.425 44.475 42.059 -0.014 0.000 1.354 27 L HN -0.189 nan 8.230 nan 0.000 0.415 28 P HA -0.235 nan 4.420 nan 0.000 0.217 28 P C 1.556 178.879 177.300 0.037 0.000 1.162 28 P CA 1.270 64.386 63.100 0.027 0.000 0.901 28 P CB 0.278 31.994 31.700 0.028 0.000 0.793 29 I N -1.191 119.395 120.570 0.027 0.000 2.335 29 I HA -0.200 3.967 4.170 -0.004 0.000 0.251 29 I C 1.828 177.960 176.117 0.024 0.000 1.129 29 I CA 1.456 62.781 61.300 0.042 0.000 1.402 29 I CB -0.675 37.323 38.000 -0.004 0.000 1.069 29 I HN -0.143 nan 8.210 nan 0.000 0.424 30 L N -0.246 120.966 121.223 -0.018 0.000 2.551 30 L HA 0.025 4.362 4.340 -0.004 0.000 0.228 30 L C 2.045 178.940 176.870 0.042 0.000 1.153 30 L CA 0.761 55.586 54.840 -0.027 0.000 0.851 30 L CB -0.930 41.104 42.059 -0.043 0.000 0.959 30 L HN 0.404 nan 8.230 nan 0.000 0.451 31 G N -1.219 107.620 108.800 0.065 0.000 3.189 31 G HA2 0.036 3.994 3.960 -0.004 0.000 0.225 31 G HA3 0.036 3.994 3.960 -0.004 0.000 0.225 31 G C 0.294 175.266 174.900 0.120 0.000 1.159 31 G CA -0.243 44.905 45.100 0.080 0.000 0.763 31 G HN 0.192 nan 8.290 nan 0.000 0.549 32 N N -0.225 118.578 118.700 0.171 0.000 2.459 32 N HA 0.648 5.385 4.740 -0.004 0.000 0.288 32 N C -0.730 174.951 175.510 0.284 0.000 1.186 32 N CA -0.491 52.682 53.050 0.205 0.000 0.917 32 N CB 1.815 40.427 38.487 0.209 0.000 1.219 32 N HN -0.093 nan 8.380 nan 0.000 0.525 33 L N 0.986 122.300 121.223 0.152 0.000 2.334 33 L HA 0.495 4.833 4.340 -0.004 0.000 0.276 33 L C -0.592 176.138 176.870 -0.233 0.000 1.014 33 L CA -1.156 53.709 54.840 0.042 0.000 0.815 33 L CB 1.563 43.675 42.059 0.090 0.000 1.268 33 L HN 0.260 nan 8.230 nan 0.000 0.428 34 L N 3.556 124.379 121.223 -0.667 0.000 2.290 34 L HA 0.440 4.777 4.340 -0.004 0.000 0.284 34 L C -0.999 175.662 176.870 -0.347 0.000 1.078 34 L CA 0.082 54.460 54.840 -0.770 0.000 0.815 34 L CB 0.798 42.048 42.059 -1.348 0.000 1.162 34 L HN 0.323 nan 8.230 nan 0.000 0.435 35 L N 5.583 126.674 121.223 -0.220 0.000 2.313 35 L HA 0.578 4.916 4.340 -0.004 0.000 0.283 35 L C -0.432 176.368 176.870 -0.116 0.000 1.013 35 L CA 0.006 54.767 54.840 -0.131 0.000 0.816 35 L CB 1.685 43.714 42.059 -0.050 0.000 1.236 35 L HN 0.652 nan 8.230 nan 0.000 0.419 36 Q N 2.559 122.282 119.800 -0.128 0.000 2.304 36 Q HA 0.652 4.989 4.340 -0.004 0.000 0.270 36 Q C -1.363 174.571 176.000 -0.110 0.000 1.035 36 Q CA -0.664 55.081 55.803 -0.097 0.000 0.781 36 Q CB 3.225 31.906 28.738 -0.095 0.000 1.261 36 Q HN 0.308 nan 8.270 nan 0.000 0.444 37 V N 1.675 121.553 119.914 -0.060 0.000 2.370 37 V HA 0.894 5.011 4.120 -0.004 0.000 0.283 37 V C -0.589 175.493 176.094 -0.022 0.000 1.023 37 V CA -0.353 61.911 62.300 -0.061 0.000 0.857 37 V CB 1.259 33.100 31.823 0.031 0.000 0.985 37 V HN 0.852 nan 8.190 nan 0.000 0.443 38 A N 3.234 126.028 122.820 -0.044 0.000 2.566 38 A HA 0.633 4.951 4.320 -0.004 0.000 0.297 38 A C -0.276 177.295 177.584 -0.021 0.000 1.059 38 A CA -0.504 51.525 52.037 -0.013 0.000 0.691 38 A CB 1.133 20.119 19.000 -0.023 0.000 1.282 38 A HN 0.776 nan 8.150 nan 0.000 0.401 39 D N 1.135 121.545 120.400 0.016 0.000 2.686 39 D HA -0.198 4.439 4.640 -0.004 0.000 0.235 39 D C 1.194 177.491 176.300 -0.006 0.000 1.160 39 D CA 2.688 56.699 54.000 0.018 0.000 0.645 39 D CB -1.013 39.783 40.800 -0.005 0.000 1.039 39 D HN 2.209 nan 8.370 nan 0.000 0.423 40 G N -0.702 108.089 108.800 -0.014 0.000 2.166 40 G HA2 -0.328 3.630 3.960 -0.004 0.000 0.260 40 G HA3 -0.328 3.630 3.960 -0.004 0.000 0.260 40 G C 0.369 175.102 174.900 -0.279 0.000 0.986 40 G CA 0.894 45.873 45.100 -0.203 0.000 0.683 40 G HN 0.515 nan 8.290 nan 0.000 0.527 41 T N 0.040 114.460 114.554 -0.222 0.000 2.886 41 T HA 0.568 4.915 4.350 -0.004 0.000 0.292 41 T C -0.573 173.990 174.700 -0.227 0.000 1.012 41 T CA -0.496 61.485 62.100 -0.198 0.000 0.982 41 T CB 2.237 71.025 68.868 -0.134 0.000 1.018 41 T HN 0.785 nan 8.240 nan 0.000 0.451 42 L N 2.911 123.971 121.223 -0.273 0.000 2.282 42 L HA 0.730 5.068 4.340 -0.004 0.000 0.288 42 L C -0.413 176.305 176.870 -0.253 0.000 1.033 42 L CA 0.173 54.810 54.840 -0.338 0.000 0.807 42 L CB 1.149 42.876 42.059 -0.553 0.000 1.209 42 L HN 0.548 nan 8.230 nan 0.000 0.423 43 S N 5.788 121.365 115.700 -0.205 0.000 2.472 43 S HA 0.765 5.232 4.470 -0.004 0.000 0.303 43 S C -0.666 173.848 174.600 -0.144 0.000 1.099 43 S CA -0.539 57.566 58.200 -0.159 0.000 1.077 43 S CB 1.202 64.327 63.200 -0.125 0.000 1.031 43 S HN 0.577 nan 8.310 nan 0.000 0.487 44 L N 2.441 123.602 121.223 -0.103 0.000 2.362 44 L HA 0.649 4.987 4.340 -0.004 0.000 0.275 44 L C -0.385 176.466 176.870 -0.031 0.000 0.998 44 L CA -0.500 54.304 54.840 -0.059 0.000 0.820 44 L CB 2.174 44.239 42.059 0.009 0.000 1.270 44 L HN 0.517 nan 8.230 nan 0.000 0.415 45 T N 1.133 115.646 114.554 -0.068 0.000 2.886 45 T HA 0.665 5.012 4.350 -0.004 0.000 0.292 45 T C -0.159 174.605 174.700 0.106 0.000 1.012 45 T CA -0.687 61.420 62.100 0.011 0.000 0.982 45 T CB 2.023 70.882 68.868 -0.015 0.000 1.018 45 T HN 0.756 nan 8.240 nan 0.000 0.451 46 G N 0.642 109.571 108.800 0.213 0.000 2.495 46 G HA2 0.685 4.642 3.960 -0.004 0.000 0.318 46 G HA3 0.685 4.642 3.960 -0.004 0.000 0.318 46 G C -1.022 174.035 174.900 0.261 0.000 1.257 46 G CA -0.537 44.727 45.100 0.274 0.000 0.962 46 G HN 0.749 nan 8.290 nan 0.000 0.483 47 T N -0.836 113.847 114.554 0.216 0.000 2.843 47 T HA 0.484 4.831 4.350 -0.004 0.000 0.302 47 T C -0.928 173.778 174.700 0.011 0.000 1.232 47 T CA -0.300 61.847 62.100 0.079 0.000 1.009 47 T CB 1.998 70.858 68.868 -0.013 0.000 1.254 47 T HN 0.599 nan 8.240 nan 0.000 0.504 48 D N 2.035 122.433 120.400 -0.003 0.000 2.540 48 D HA 0.238 4.876 4.640 -0.004 0.000 0.229 48 D C 1.426 177.701 176.300 -0.041 0.000 1.250 48 D CA -0.128 53.863 54.000 -0.016 0.000 0.817 48 D CB -0.369 40.440 40.800 0.014 0.000 1.060 48 D HN 0.589 nan 8.370 nan 0.000 0.508 49 L N -0.838 120.346 121.223 -0.066 0.000 4.342 49 L HA -0.274 4.064 4.340 -0.004 0.000 0.395 49 L C 1.454 178.289 176.870 -0.059 0.000 0.764 49 L CA 1.607 56.402 54.840 -0.075 0.000 2.417 49 L CB -1.139 40.877 42.059 -0.072 0.000 1.210 49 L HN 0.268 nan 8.230 nan 0.000 0.626 50 E N 0.503 120.678 120.200 -0.042 0.000 2.290 50 E HA 0.124 4.471 4.350 -0.004 0.000 0.197 50 E C 0.717 177.273 176.600 -0.074 0.000 0.948 50 E CA 0.760 57.132 56.400 -0.046 0.000 0.895 50 E CB 0.490 30.182 29.700 -0.014 0.000 0.865 50 E HN 0.525 nan 8.360 nan 0.000 0.486 51 M N -0.104 119.466 119.600 -0.049 0.000 2.622 51 M HA 0.487 4.964 4.480 -0.004 0.000 0.276 51 M C -1.737 174.543 176.300 -0.035 0.000 1.265 51 M CA -0.906 54.331 55.300 -0.105 0.000 0.850 51 M CB 2.348 34.941 32.600 -0.012 0.000 1.720 51 M HN -0.142 nan 8.290 nan 0.000 0.465 52 E N 1.455 121.600 120.200 -0.091 0.000 2.383 52 E HA 0.737 5.085 4.350 -0.004 0.000 0.275 52 E C -1.852 174.822 176.600 0.124 0.000 0.918 52 E CA -1.011 55.420 56.400 0.052 0.000 0.764 52 E CB 2.884 32.617 29.700 0.055 0.000 1.252 52 E HN 0.728 nan 8.360 nan 0.000 0.449 53 M N 2.409 122.138 119.600 0.215 0.000 2.259 53 M HA 0.426 4.904 4.480 -0.004 0.000 0.304 53 M C -2.170 174.246 176.300 0.194 0.000 1.019 53 M CA -0.719 54.744 55.300 0.273 0.000 0.922 53 M CB 2.057 34.817 32.600 0.267 0.000 1.600 53 M HN 0.492 nan 8.290 nan 0.000 0.433 54 V N 3.943 123.963 119.914 0.176 0.000 2.604 54 V HA 0.978 5.096 4.120 -0.004 0.000 0.305 54 V C -0.513 175.643 176.094 0.104 0.000 1.043 54 V CA -0.754 61.605 62.300 0.099 0.000 0.888 54 V CB 1.499 33.334 31.823 0.021 0.000 0.995 54 V HN 0.985 nan 8.190 nan 0.000 0.429 55 A N 4.984 127.811 122.820 0.011 0.000 2.355 55 A HA 0.912 5.229 4.320 -0.004 0.000 0.317 55 A C -0.601 176.838 177.584 -0.242 0.000 1.094 55 A CA -0.846 51.062 52.037 -0.216 0.000 0.764 55 A CB 1.397 20.301 19.000 -0.160 0.000 1.230 55 A HN 0.667 nan 8.150 nan 0.000 0.448 56 R N 1.488 121.796 120.500 -0.319 0.000 2.338 56 R HA 0.544 4.882 4.340 -0.004 0.000 0.317 56 R C -1.361 174.776 176.300 -0.273 0.000 0.968 56 R CA -0.537 55.423 56.100 -0.233 0.000 0.849 56 R CB 1.415 31.616 30.300 -0.165 0.000 1.128 56 R HN 0.399 nan 8.270 nan 0.000 0.448 57 V N 2.418 122.185 119.914 -0.244 0.000 2.409 57 V HA 0.409 4.527 4.120 -0.004 0.000 0.291 57 V C 0.339 176.341 176.094 -0.154 0.000 1.020 57 V CA -1.123 61.022 62.300 -0.259 0.000 0.848 57 V CB 1.623 33.276 31.823 -0.284 0.000 0.990 57 V HN 0.871 nan 8.190 nan 0.000 0.430 58 A N 6.272 129.066 122.820 -0.044 0.000 2.477 58 A HA 0.642 4.959 4.320 -0.004 0.000 0.246 58 A C -0.330 177.291 177.584 0.062 0.000 1.078 58 A CA -0.041 52.008 52.037 0.019 0.000 0.770 58 A CB 0.051 19.097 19.000 0.076 0.000 1.011 58 A HN 0.823 nan 8.150 nan 0.000 0.494 59 L N 3.758 124.942 121.223 -0.066 0.000 2.276 59 L HA 0.327 4.665 4.340 -0.004 0.000 0.286 59 L C 0.929 177.801 176.870 0.004 0.000 1.024 59 L CA -0.629 54.172 54.840 -0.066 0.000 0.826 59 L CB 1.583 43.458 42.059 -0.306 0.000 1.211 59 L HN 0.711 nan 8.230 nan 0.000 0.422 60 V N -0.538 119.401 119.914 0.041 0.000 3.650 60 V HA 0.205 4.322 4.120 -0.004 0.000 0.271 60 V C 0.706 176.852 176.094 0.088 0.000 1.281 60 V CA 0.086 62.414 62.300 0.048 0.000 1.120 60 V CB -0.327 31.486 31.823 -0.017 0.000 0.856 60 V HN 0.780 nan 8.190 nan 0.000 0.443 61 Q N 0.747 120.628 119.800 0.134 0.000 2.241 61 Q HA 0.492 4.830 4.340 -0.004 0.000 0.262 61 Q C -2.650 173.484 176.000 0.223 0.000 1.014 61 Q CA -2.320 53.565 55.803 0.137 0.000 0.885 61 Q CB 1.166 29.974 28.738 0.117 0.000 1.311 61 Q HN 0.160 nan 8.270 nan 0.000 0.461 62 P HA -0.103 nan 4.420 nan 0.000 0.263 62 P C -1.202 176.161 177.300 0.104 0.000 1.175 62 P CA 0.822 63.934 63.100 0.020 0.000 0.761 62 P CB 0.331 32.028 31.700 -0.005 0.000 0.794 63 H N 0.091 119.202 119.070 0.069 0.000 3.017 63 H HA 0.582 5.135 4.556 -0.004 0.000 0.346 63 H C -1.165 174.205 175.328 0.070 0.000 1.286 63 H CA -1.009 55.097 56.048 0.097 0.000 1.120 63 H CB 1.653 31.487 29.762 0.121 0.000 1.860 63 H HN 0.328 nan 8.280 nan 0.000 0.542 64 E N 1.610 121.926 120.200 0.193 0.000 2.272 64 E HA 0.289 4.636 4.350 -0.004 0.000 0.269 64 E C -2.771 173.918 176.600 0.148 0.000 0.877 64 E CA -2.112 54.356 56.400 0.113 0.000 0.755 64 E CB 3.223 32.961 29.700 0.064 0.000 1.192 64 E HN 0.374 nan 8.360 nan 0.000 0.422 65 P HA 0.253 nan 4.420 nan 0.000 0.272 65 P C -0.089 177.249 177.300 0.063 0.000 1.223 65 P CA 0.126 63.277 63.100 0.086 0.000 0.784 65 P CB 1.060 32.798 31.700 0.063 0.000 0.923 66 G N -0.556 108.272 108.800 0.047 0.000 2.352 66 G HA2 0.510 4.467 3.960 -0.004 0.000 0.302 66 G HA3 0.510 4.467 3.960 -0.004 0.000 0.302 66 G C -2.148 172.764 174.900 0.021 0.000 1.370 66 G CA -0.044 45.077 45.100 0.033 0.000 0.918 66 G HN 0.615 nan 8.290 nan 0.000 0.610 67 A N -0.995 121.830 122.820 0.008 0.000 2.572 67 A HA 1.043 5.360 4.320 -0.004 0.000 0.295 67 A C -0.275 177.299 177.584 -0.017 0.000 1.072 67 A CA 0.324 52.353 52.037 -0.014 0.000 0.691 67 A CB 1.988 20.969 19.000 -0.031 0.000 1.291 67 A HN 2.185 nan 8.150 nan 0.000 0.404 68 T N -0.582 113.947 114.554 -0.041 0.000 2.718 68 T HA 0.725 5.072 4.350 -0.004 0.000 0.306 68 T C -1.165 173.488 174.700 -0.077 0.000 1.485 68 T CA 0.396 62.472 62.100 -0.039 0.000 0.997 68 T CB 1.515 70.366 68.868 -0.029 0.000 1.504 68 T HN 1.976 nan 8.240 nan 0.000 0.497 69 T N -0.284 114.241 114.554 -0.048 0.000 2.876 69 T HA 0.808 5.155 4.350 -0.004 0.000 0.289 69 T C -0.477 174.208 174.700 -0.026 0.000 1.014 69 T CA -0.371 61.699 62.100 -0.050 0.000 0.986 69 T CB 1.079 69.981 68.868 0.056 0.000 1.021 69 T HN 1.234 nan 8.240 nan 0.000 0.458 70 V N -1.172 118.721 119.914 -0.035 0.000 3.114 70 V HA 0.804 4.922 4.120 -0.004 0.000 0.308 70 V C -3.239 172.879 176.094 0.040 0.000 1.168 70 V CA -3.312 58.969 62.300 -0.032 0.000 1.015 70 V CB 1.523 33.254 31.823 -0.155 0.000 1.050 70 V HN 0.694 nan 8.190 nan 0.000 0.433 71 P HA 0.212 nan 4.420 nan 0.000 0.262 71 P C 0.699 178.097 177.300 0.162 0.000 1.199 71 P CA 0.850 64.014 63.100 0.106 0.000 0.763 71 P CB 0.962 32.719 31.700 0.095 0.000 0.790 72 A N 4.924 127.842 122.820 0.163 0.000 1.858 72 A HA -0.235 4.083 4.320 -0.004 0.000 0.216 72 A C 2.228 179.941 177.584 0.215 0.000 1.190 72 A CA 1.655 53.812 52.037 0.200 0.000 0.617 72 A CB -0.857 18.232 19.000 0.147 0.000 0.827 72 A HN 0.353 nan 8.150 nan 0.000 0.443 73 R N 0.209 120.803 120.500 0.157 0.000 2.073 73 R HA -0.095 4.242 4.340 -0.004 0.000 0.234 73 R C 2.029 178.445 176.300 0.194 0.000 1.134 73 R CA 2.200 58.397 56.100 0.162 0.000 0.952 73 R CB -0.465 29.899 30.300 0.107 0.000 0.850 73 R HN 0.584 nan 8.270 nan 0.000 0.433 74 K N -1.072 119.425 120.400 0.162 0.000 2.026 74 K HA -0.137 4.180 4.320 -0.004 0.000 0.208 74 K C 1.954 178.651 176.600 0.161 0.000 1.048 74 K CA 1.558 57.926 56.287 0.134 0.000 0.929 74 K CB -0.385 32.189 32.500 0.122 0.000 0.713 74 K HN 0.108 nan 8.250 nan 0.000 0.439 75 F N 1.018 120.994 119.950 0.043 0.000 2.113 75 F HA -0.162 4.363 4.527 -0.003 0.000 0.297 75 F C 1.957 177.772 175.800 0.026 0.000 1.103 75 F CA 0.874 58.884 58.000 0.016 0.000 1.248 75 F CB -0.585 38.452 39.000 0.061 0.000 0.999 75 F HN -0.038 nan 8.300 nan 0.000 0.475 76 F N 1.423 121.329 119.950 -0.075 0.000 2.095 76 F HA -0.214 4.308 4.527 -0.008 0.000 0.298 76 F C 2.181 177.880 175.800 -0.167 0.000 1.104 76 F CA 2.207 60.098 58.000 -0.182 0.000 1.232 76 F CB -0.783 38.174 39.000 -0.070 0.000 0.987 76 F HN -0.083 nan 8.300 nan 0.000 0.475 77 D N 0.688 121.027 120.400 -0.102 0.000 2.149 77 D HA -0.187 4.451 4.640 -0.004 0.000 0.198 77 D C 2.447 178.550 176.300 -0.329 0.000 0.990 77 D CA 1.676 55.545 54.000 -0.217 0.000 0.839 77 D CB -0.403 40.388 40.800 -0.015 0.000 0.948 77 D HN 0.388 nan 8.370 nan 0.000 0.460 78 I N 0.157 120.523 120.570 -0.340 0.000 2.142 78 I HA -0.275 3.892 4.170 -0.004 0.000 0.240 78 I C 2.706 178.538 176.117 -0.475 0.000 1.078 78 I CA 0.709 61.702 61.300 -0.513 0.000 1.343 78 I CB -0.176 37.433 38.000 -0.652 0.000 1.046 78 I HN 0.131 nan 8.210 nan 0.000 0.405 79 C N 1.229 120.225 119.300 -0.508 0.000 2.429 79 C HA -0.166 4.292 4.460 -0.004 0.000 0.277 79 C C 3.073 177.814 174.990 -0.414 0.000 1.262 79 C CA 1.094 59.842 59.018 -0.451 0.000 1.733 79 C CB -1.037 26.375 27.740 -0.546 0.000 2.010 79 C HN 0.426 nan 8.230 nan 0.000 0.483 80 R N 0.063 120.206 120.500 -0.595 0.000 2.120 80 R HA -0.054 4.284 4.340 -0.004 0.000 0.234 80 R C 2.155 178.278 176.300 -0.295 0.000 1.123 80 R CA 1.726 57.516 56.100 -0.518 0.000 0.975 80 R CB -0.652 29.160 30.300 -0.814 0.000 0.866 80 R HN 0.635 nan 8.270 nan 0.000 0.446 81 G N 0.564 109.202 108.800 -0.270 0.000 2.572 81 G HA2 0.028 3.985 3.960 -0.004 0.000 0.216 81 G HA3 0.028 3.985 3.960 -0.004 0.000 0.216 81 G C 0.632 175.473 174.900 -0.098 0.000 1.133 81 G CA -0.172 44.835 45.100 -0.155 0.000 0.791 81 G HN 0.103 nan 8.290 nan 0.000 0.538 82 L N 1.622 122.775 121.223 -0.116 0.000 2.464 82 L HA 0.255 4.592 4.340 -0.004 0.000 0.264 82 L C -1.479 175.366 176.870 -0.042 0.000 1.199 82 L CA -1.828 52.982 54.840 -0.050 0.000 0.818 82 L CB 0.759 42.788 42.059 -0.050 0.000 1.102 82 L HN 0.001 nan 8.230 nan 0.000 0.473 83 P HA -0.025 nan 4.420 nan 0.000 0.269 83 P C -0.767 176.524 177.300 -0.014 0.000 1.215 83 P CA -0.312 62.781 63.100 -0.011 0.000 0.780 83 P CB 0.505 32.206 31.700 0.002 0.000 0.898 84 E N 0.804 120.997 120.200 -0.013 0.000 2.465 84 E HA 0.184 4.531 4.350 -0.004 0.000 0.260 84 E C 1.188 177.787 176.600 -0.001 0.000 0.980 84 E CA 0.920 57.314 56.400 -0.009 0.000 0.927 84 E CB -0.632 29.065 29.700 -0.005 0.000 0.934 84 E HN 0.783 nan 8.360 nan 0.000 0.459 85 G N 2.504 111.305 108.800 0.003 0.000 2.179 85 G HA2 -0.334 3.623 3.960 -0.004 0.000 0.260 85 G HA3 -0.334 3.623 3.960 -0.004 0.000 0.260 85 G C 0.344 175.251 174.900 0.012 0.000 0.977 85 G CA 0.069 45.174 45.100 0.009 0.000 0.641 85 G HN 0.920 nan 8.290 nan 0.000 0.533 86 A N 0.225 123.051 122.820 0.009 0.000 2.531 86 A HA 0.486 4.803 4.320 -0.004 0.000 0.236 86 A C 0.559 178.158 177.584 0.025 0.000 1.062 86 A CA 0.448 52.495 52.037 0.015 0.000 0.760 86 A CB 0.279 19.286 19.000 0.011 0.000 0.995 86 A HN 0.330 nan 8.150 nan 0.000 0.501 87 E N 1.524 121.743 120.200 0.031 0.000 2.200 87 E HA 0.365 4.712 4.350 -0.004 0.000 0.283 87 E C -0.708 175.921 176.600 0.048 0.000 1.015 87 E CA 0.063 56.488 56.400 0.042 0.000 0.819 87 E CB 1.193 30.914 29.700 0.036 0.000 1.081 87 E HN 0.508 nan 8.360 nan 0.000 0.397 88 I N 2.212 122.819 120.570 0.063 0.000 2.354 88 I HA 0.306 4.473 4.170 -0.004 0.000 0.286 88 I C 0.037 176.171 176.117 0.028 0.000 1.007 88 I CA -0.756 60.581 61.300 0.062 0.000 1.167 88 I CB 1.396 39.442 38.000 0.077 0.000 1.320 88 I HN 0.341 nan 8.210 nan 0.000 0.458 89 A N 6.902 129.717 122.820 -0.009 0.000 2.290 89 A HA 0.771 5.088 4.320 -0.004 0.000 0.310 89 A C -0.484 176.994 177.584 -0.176 0.000 1.202 89 A CA -0.394 51.593 52.037 -0.084 0.000 0.837 89 A CB 0.922 19.900 19.000 -0.037 0.000 1.139 89 A HN 0.472 nan 8.150 nan 0.000 0.509 90 V N 2.519 122.184 119.914 -0.415 0.000 2.588 90 V HA 0.616 4.733 4.120 -0.004 0.000 0.304 90 V C -0.309 175.553 176.094 -0.386 0.000 1.042 90 V CA -0.445 61.552 62.300 -0.504 0.000 0.877 90 V CB 1.603 32.785 31.823 -1.069 0.000 0.996 90 V HN 1.022 nan 8.190 nan 0.000 0.425 91 Q N 2.879 122.556 119.800 -0.204 0.000 2.284 91 Q HA 0.599 4.936 4.340 -0.004 0.000 0.269 91 Q C -1.760 174.198 176.000 -0.071 0.000 1.026 91 Q CA -0.783 54.953 55.803 -0.110 0.000 0.831 91 Q CB 2.361 31.058 28.738 -0.068 0.000 1.322 91 Q HN 0.707 nan 8.270 nan 0.000 0.419 92 L N 3.412 124.612 121.223 -0.038 0.000 2.360 92 L HA 0.307 4.644 4.340 -0.004 0.000 0.276 92 L C -0.834 176.025 176.870 -0.017 0.000 1.121 92 L CA 0.978 55.804 54.840 -0.025 0.000 0.845 92 L CB 0.712 42.769 42.059 -0.004 0.000 1.143 92 L HN 0.751 nan 8.230 nan 0.000 0.452 93 E N 4.690 124.879 120.200 -0.017 0.000 3.898 93 E HA 0.374 4.721 4.350 -0.004 0.000 0.219 93 E C 0.698 177.294 176.600 -0.007 0.000 1.207 93 E CA 0.202 56.596 56.400 -0.011 0.000 1.240 93 E CB 0.434 30.126 29.700 -0.013 0.000 1.239 93 E HN 1.012 nan 8.360 nan 0.000 0.422 94 G N 3.140 111.938 108.800 -0.004 0.000 2.675 94 G HA2 -0.493 3.464 3.960 -0.004 0.000 0.312 94 G HA3 -0.493 3.464 3.960 -0.004 0.000 0.312 94 G C 1.058 175.958 174.900 -0.000 0.000 1.186 94 G CA 0.722 45.822 45.100 -0.001 0.000 0.965 94 G HN 0.584 nan 8.290 nan 0.000 0.548 95 E N 1.633 121.834 120.200 0.002 0.000 2.347 95 E HA 0.061 4.409 4.350 -0.004 0.000 0.196 95 E C 1.197 177.798 176.600 0.002 0.000 1.008 95 E CA 1.261 57.664 56.400 0.004 0.000 0.852 95 E CB -0.059 29.644 29.700 0.006 0.000 0.783 95 E HN 0.864 nan 8.360 nan 0.000 0.505 96 R N 0.104 120.603 120.500 -0.002 0.000 2.837 96 R HA 0.527 4.865 4.340 -0.004 0.000 0.271 96 R C -1.094 175.196 176.300 -0.018 0.000 0.993 96 R CA -0.970 55.127 56.100 -0.005 0.000 0.931 96 R CB 1.069 31.371 30.300 0.002 0.000 1.206 96 R HN 0.065 nan 8.270 nan 0.000 0.474 97 M N 2.910 122.493 119.600 -0.028 0.000 2.181 97 M HA 0.426 4.904 4.480 -0.004 0.000 0.323 97 M C -1.585 174.695 176.300 -0.034 0.000 1.004 97 M CA -1.406 53.861 55.300 -0.055 0.000 0.941 97 M CB 1.592 34.125 32.600 -0.111 0.000 1.579 97 M HN 0.751 nan 8.290 nan 0.000 0.427 98 L N 6.753 127.956 121.223 -0.033 0.000 2.275 98 L HA 0.602 4.940 4.340 -0.004 0.000 0.288 98 L C -1.490 175.381 176.870 0.001 0.000 1.046 98 L CA -0.217 54.621 54.840 -0.003 0.000 0.805 98 L CB 1.455 43.506 42.059 -0.014 0.000 1.193 98 L HN 0.527 nan 8.230 nan 0.000 0.426 99 V N 6.268 126.238 119.914 0.094 0.000 2.409 99 V HA 0.622 4.740 4.120 -0.004 0.000 0.291 99 V C -0.080 176.134 176.094 0.200 0.000 1.020 99 V CA -0.620 61.771 62.300 0.150 0.000 0.848 99 V CB 1.477 33.466 31.823 0.276 0.000 0.990 99 V HN 0.752 nan 8.190 nan 0.000 0.430 100 R N 2.587 123.155 120.500 0.113 0.000 2.686 100 R HA 0.804 5.141 4.340 -0.004 0.000 0.286 100 R C -0.912 175.445 176.300 0.095 0.000 0.969 100 R CA -0.531 55.625 56.100 0.092 0.000 0.898 100 R CB 2.239 32.554 30.300 0.024 0.000 1.183 100 R HN 0.650 nan 8.270 nan 0.000 0.456 101 S N 1.024 116.788 115.700 0.106 0.000 2.626 101 S HA 0.546 5.013 4.470 -0.004 0.000 0.275 101 S C 0.227 174.865 174.600 0.062 0.000 1.175 101 S CA 0.366 58.617 58.200 0.084 0.000 0.982 101 S CB 1.217 64.481 63.200 0.107 0.000 1.093 101 S HN 0.972 nan 8.310 nan 0.000 0.472 102 G N 4.933 113.755 108.800 0.036 0.000 2.622 102 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.307 102 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.307 102 G C 0.044 174.950 174.900 0.009 0.000 1.226 102 G CA 0.466 45.579 45.100 0.022 0.000 0.997 102 G HN 0.815 nan 8.290 nan 0.000 0.551 103 R N 0.701 121.202 120.500 0.000 0.000 2.791 103 R HA 0.431 4.768 4.340 -0.004 0.000 0.357 103 R C -0.292 175.978 176.300 -0.050 0.000 1.173 103 R CA 0.183 56.269 56.100 -0.023 0.000 1.060 103 R CB 0.501 30.788 30.300 -0.022 0.000 1.406 103 R HN 0.280 nan 8.270 nan 0.000 0.580 104 S N 0.889 116.567 115.700 -0.036 0.000 2.451 104 S HA 0.510 4.978 4.470 -0.004 0.000 0.301 104 S C -0.210 174.256 174.600 -0.223 0.000 1.116 104 S CA -0.690 57.441 58.200 -0.114 0.000 1.093 104 S CB 1.977 65.247 63.200 0.116 0.000 1.017 104 S HN 0.251 nan 8.310 nan 0.000 0.482 105 R N 1.449 121.596 120.500 -0.588 0.000 2.628 105 R HA 0.635 4.972 4.340 -0.004 0.000 0.288 105 R C -1.714 174.040 176.300 -0.910 0.000 0.980 105 R CA -0.523 55.292 56.100 -0.474 0.000 0.891 105 R CB 1.506 31.655 30.300 -0.252 0.000 1.188 105 R HN 0.518 nan 8.270 nan 0.000 0.450 106 F N -0.131 119.828 119.950 0.014 0.000 2.569 106 F HA 0.377 4.902 4.527 -0.003 0.000 0.312 106 F C 0.053 175.861 175.800 0.013 0.000 1.109 106 F CA -0.811 57.203 58.000 0.023 0.000 0.919 106 F CB 2.484 41.514 39.000 0.049 0.000 1.211 106 F HN 0.265 nan 8.300 nan 0.000 0.446 107 S N 4.271 120.059 115.700 0.147 0.000 2.566 107 S HA 0.746 5.213 4.470 -0.004 0.000 0.324 107 S C -1.002 173.651 174.600 0.089 0.000 1.081 107 S CA -0.443 57.807 58.200 0.083 0.000 1.105 107 S CB 0.164 63.385 63.200 0.035 0.000 0.981 107 S HN 0.588 nan 8.310 nan 0.000 0.464 108 L N 4.067 125.330 121.223 0.065 0.000 2.322 108 L HA 0.538 4.875 4.340 -0.004 0.000 0.279 108 L C 0.630 177.512 176.870 0.020 0.000 1.036 108 L CA -0.826 54.043 54.840 0.047 0.000 0.807 108 L CB 1.980 44.050 42.059 0.018 0.000 1.226 108 L HN 0.732 nan 8.230 nan 0.000 0.433 109 S N 0.254 115.970 115.700 0.027 0.000 2.580 109 S HA 0.470 4.937 4.470 -0.004 0.000 0.274 109 S C -0.006 174.601 174.600 0.011 0.000 1.329 109 S CA -0.677 57.535 58.200 0.020 0.000 1.036 109 S CB 1.144 64.361 63.200 0.028 0.000 0.919 109 S HN 0.699 nan 8.310 nan 0.000 0.515 110 T N 0.331 114.890 114.554 0.008 0.000 2.942 110 T HA 0.740 5.087 4.350 -0.004 0.000 0.289 110 T C -0.513 174.200 174.700 0.022 0.000 1.044 110 T CA -1.027 61.077 62.100 0.006 0.000 1.023 110 T CB 0.682 69.547 68.868 -0.006 0.000 1.123 110 T HN 0.627 nan 8.240 nan 0.000 0.512 111 L N 1.190 122.433 121.223 0.034 0.000 2.401 111 L HA 0.515 4.853 4.340 -0.004 0.000 0.266 111 L C -2.630 174.271 176.870 0.053 0.000 0.991 111 L CA -2.832 52.037 54.840 0.049 0.000 0.818 111 L CB 2.684 44.786 42.059 0.070 0.000 1.321 111 L HN 0.467 nan 8.230 nan 0.000 0.413 112 P HA -0.042 nan 4.420 nan 0.000 0.262 112 P C 0.129 177.473 177.300 0.072 0.000 1.182 112 P CA 0.200 63.329 63.100 0.048 0.000 0.761 112 P CB 0.871 32.596 31.700 0.042 0.000 0.795 113 A N 4.631 127.480 122.820 0.049 0.000 1.972 113 A HA -0.154 4.163 4.320 -0.004 0.000 0.219 113 A C 2.093 179.734 177.584 0.095 0.000 1.169 113 A CA 1.904 53.973 52.037 0.053 0.000 0.635 113 A CB -1.397 17.603 19.000 0.001 0.000 0.810 113 A HN 0.550 nan 8.150 nan 0.000 0.446 114 A N -0.249 122.612 122.820 0.068 0.000 2.070 114 A HA -0.126 4.191 4.320 -0.004 0.000 0.220 114 A C 1.399 179.030 177.584 0.078 0.000 1.159 114 A CA 1.692 53.767 52.037 0.064 0.000 0.656 114 A CB -0.328 18.697 19.000 0.041 0.000 0.800 114 A HN 0.439 nan 8.150 nan 0.000 0.453 115 D N -1.886 118.570 120.400 0.093 0.000 2.339 115 D HA 0.138 4.776 4.640 -0.004 0.000 0.217 115 D C -0.094 176.266 176.300 0.100 0.000 1.050 115 D CA -0.117 53.930 54.000 0.078 0.000 0.856 115 D CB -0.122 40.714 40.800 0.061 0.000 0.922 115 D HN 0.393 nan 8.370 nan 0.000 0.518 116 F N 2.387 122.341 119.950 0.007 0.000 2.495 116 F HA 0.231 4.754 4.527 -0.006 0.000 0.365 116 F C -1.818 173.986 175.800 0.007 0.000 1.090 116 F CA -2.201 55.804 58.000 0.008 0.000 1.235 116 F CB 0.556 39.561 39.000 0.009 0.000 1.119 116 F HN -0.231 nan 8.300 nan 0.000 0.562 117 P HA 0.031 nan 4.420 nan 0.000 0.266 117 P C -1.166 176.056 177.300 -0.130 0.000 1.195 117 P CA 0.051 62.979 63.100 -0.286 0.000 0.768 117 P CB 0.424 31.892 31.700 -0.388 0.000 0.838 118 N N 2.931 121.618 118.700 -0.022 0.000 2.371 118 N HA 0.208 4.946 4.740 -0.004 0.000 0.291 118 N C -0.956 174.570 175.510 0.026 0.000 1.053 118 N CA -0.454 52.626 53.050 0.049 0.000 0.870 118 N CB 1.240 39.774 38.487 0.078 0.000 1.503 118 N HN 0.237 nan 8.380 nan 0.000 0.485 119 L N 1.788 123.032 121.223 0.036 0.000 2.456 119 L HA 0.035 4.373 4.340 -0.004 0.000 0.272 119 L C 0.909 177.826 176.870 0.079 0.000 1.189 119 L CA -0.138 54.721 54.840 0.033 0.000 0.846 119 L CB 0.208 42.282 42.059 0.024 0.000 1.111 119 L HN 0.602 nan 8.230 nan 0.000 0.475 120 D N 1.912 122.356 120.400 0.073 0.000 2.419 120 D HA -0.047 4.590 4.640 -0.004 0.000 0.236 120 D C -0.390 176.031 176.300 0.202 0.000 1.165 120 D CA -0.124 53.935 54.000 0.099 0.000 0.882 120 D CB 0.613 41.455 40.800 0.070 0.000 1.201 120 D HN 0.315 nan 8.370 nan 0.000 0.443 121 D N 2.503 122.986 120.400 0.139 0.000 2.382 121 D HA 0.206 4.843 4.640 -0.004 0.000 0.240 121 D C 0.133 176.564 176.300 0.218 0.000 1.146 121 D CA 0.164 54.225 54.000 0.103 0.000 0.897 121 D CB 0.426 41.233 40.800 0.010 0.000 1.197 121 D HN 0.440 nan 8.370 nan 0.000 0.432 122 W N -0.910 120.371 121.300 -0.031 0.000 3.025 122 W HA 0.317 4.975 4.660 -0.004 0.000 0.343 122 W C -1.319 175.183 176.519 -0.028 0.000 1.246 122 W CA -0.811 56.517 57.345 -0.029 0.000 1.178 122 W CB 0.673 30.111 29.460 -0.035 0.000 1.463 122 W HN 0.064 nan 8.180 nan 0.000 0.578 123 Q N 1.961 121.839 119.800 0.131 0.000 2.333 123 Q HA 0.340 4.677 4.340 -0.004 0.000 0.267 123 Q C 0.091 176.153 176.000 0.103 0.000 1.012 123 Q CA -0.541 55.233 55.803 -0.049 0.000 0.824 123 Q CB 2.542 31.284 28.738 0.007 0.000 1.290 123 Q HN 0.449 nan 8.270 nan 0.000 0.449 124 S N 0.881 116.535 115.700 -0.078 0.000 2.545 124 S HA 0.248 4.715 4.470 -0.004 0.000 0.275 124 S C 0.372 175.010 174.600 0.063 0.000 1.299 124 S CA -0.362 57.896 58.200 0.096 0.000 1.048 124 S CB 1.089 64.283 63.200 -0.010 0.000 0.938 124 S HN 0.594 nan 8.310 nan 0.000 0.496 125 E N 1.062 121.308 120.200 0.076 0.000 2.465 125 E HA 0.276 4.624 4.350 -0.004 0.000 0.209 125 E C -0.230 176.356 176.600 -0.024 0.000 0.951 125 E CA 0.011 56.432 56.400 0.035 0.000 0.997 125 E CB 1.291 31.037 29.700 0.078 0.000 1.025 125 E HN 0.469 nan 8.360 nan 0.000 0.500 126 V N 1.266 121.148 119.914 -0.054 0.000 2.851 126 V HA 0.339 4.456 4.120 -0.004 0.000 0.307 126 V C -1.989 174.130 176.094 0.042 0.000 1.129 126 V CA -0.507 61.781 62.300 -0.020 0.000 0.932 126 V CB 2.062 33.814 31.823 -0.119 0.000 1.024 126 V HN 0.016 nan 8.190 nan 0.000 0.426 127 E N 5.924 126.184 120.200 0.099 0.000 2.331 127 E HA 0.734 5.081 4.350 -0.004 0.000 0.275 127 E C -1.774 174.920 176.600 0.156 0.000 0.895 127 E CA -0.461 55.946 56.400 0.013 0.000 0.753 127 E CB 2.706 32.395 29.700 -0.019 0.000 1.216 127 E HN 0.660 nan 8.360 nan 0.000 0.434 128 F N -1.685 118.272 119.950 0.011 0.000 2.741 128 F HA 0.610 5.134 4.527 -0.005 0.000 0.311 128 F C -0.963 174.850 175.800 0.023 0.000 1.149 128 F CA -1.037 56.972 58.000 0.015 0.000 0.930 128 F CB 1.108 40.118 39.000 0.016 0.000 1.312 128 F HN 0.269 nan 8.300 nan 0.000 0.450 129 T N 1.009 115.684 114.554 0.202 0.000 2.885 129 T HA 0.865 5.213 4.350 -0.004 0.000 0.285 129 T C -0.900 173.924 174.700 0.207 0.000 1.019 129 T CA -0.651 61.517 62.100 0.112 0.000 1.010 129 T CB 1.845 70.747 68.868 0.057 0.000 1.022 129 T HN 1.447 nan 8.240 nan 0.000 0.466 130 L N -1.066 120.253 121.223 0.160 0.000 2.540 130 L HA 0.837 5.175 4.340 -0.004 0.000 0.256 130 L C -3.368 173.561 176.870 0.097 0.000 1.001 130 L CA -2.818 52.114 54.840 0.153 0.000 0.843 130 L CB 1.507 43.699 42.059 0.222 0.000 1.436 130 L HN 0.323 nan 8.230 nan 0.000 0.410 131 P HA 0.182 nan 4.420 nan 0.000 0.268 131 P C -0.168 177.168 177.300 0.059 0.000 1.205 131 P CA -0.112 63.022 63.100 0.055 0.000 0.771 131 P CB 0.755 32.481 31.700 0.045 0.000 0.858 132 Q N 2.140 121.969 119.800 0.047 0.000 2.135 132 Q HA -0.213 4.124 4.340 -0.004 0.000 0.204 132 Q C 1.990 178.016 176.000 0.044 0.000 0.981 132 Q CA 1.925 57.755 55.803 0.045 0.000 0.856 132 Q CB -0.539 28.219 28.738 0.032 0.000 0.902 132 Q HN 0.572 nan 8.270 nan 0.000 0.425 133 A N 0.460 123.302 122.820 0.037 0.000 1.978 133 A HA -0.184 4.134 4.320 -0.004 0.000 0.220 133 A C 2.181 179.788 177.584 0.039 0.000 1.170 133 A CA 1.824 53.880 52.037 0.033 0.000 0.636 133 A CB -0.685 18.331 19.000 0.026 0.000 0.810 133 A HN 0.315 nan 8.150 nan 0.000 0.448 134 T N -0.627 113.955 114.554 0.047 0.000 2.812 134 T HA -0.126 4.221 4.350 -0.004 0.000 0.264 134 T C 1.918 176.658 174.700 0.066 0.000 1.042 134 T CA 1.760 63.890 62.100 0.051 0.000 1.140 134 T CB -0.240 68.662 68.868 0.058 0.000 0.870 134 T HN 0.444 nan 8.240 nan 0.000 0.445 135 M N 1.607 121.261 119.600 0.089 0.000 2.117 135 M HA 0.039 4.517 4.480 -0.004 0.000 0.262 135 M C 2.038 178.392 176.300 0.089 0.000 1.065 135 M CA 1.624 56.995 55.300 0.118 0.000 1.114 135 M CB -0.382 32.295 32.600 0.127 0.000 1.361 135 M HN 0.037 nan 8.290 nan 0.000 0.408 136 K N -0.647 119.789 120.400 0.061 0.000 2.026 136 K HA -0.208 4.110 4.320 -0.004 0.000 0.208 136 K C 2.394 179.020 176.600 0.043 0.000 1.048 136 K CA 1.353 57.667 56.287 0.046 0.000 0.929 136 K CB -0.320 32.199 32.500 0.030 0.000 0.713 136 K HN 0.215 nan 8.250 nan 0.000 0.439 137 R N 1.202 121.725 120.500 0.038 0.000 2.083 137 R HA -0.136 4.202 4.340 -0.004 0.000 0.237 137 R C 2.271 178.585 176.300 0.024 0.000 1.137 137 R CA 1.666 57.786 56.100 0.032 0.000 0.951 137 R CB -0.798 29.518 30.300 0.026 0.000 0.851 137 R HN 0.323 nan 8.270 nan 0.000 0.434 138 L N 0.319 121.549 121.223 0.011 0.000 2.042 138 L HA -0.212 4.126 4.340 -0.004 0.000 0.210 138 L C 2.566 179.399 176.870 -0.061 0.000 1.076 138 L CA 1.389 56.205 54.840 -0.040 0.000 0.749 138 L CB -0.310 41.725 42.059 -0.039 0.000 0.893 138 L HN 0.212 nan 8.230 nan 0.000 0.432 139 I N -0.835 119.735 120.570 0.001 0.000 2.277 139 I HA -0.213 3.954 4.170 -0.004 0.000 0.243 139 I C 2.387 178.526 176.117 0.037 0.000 1.094 139 I CA 1.073 62.380 61.300 0.011 0.000 1.393 139 I CB -0.276 37.775 38.000 0.085 0.000 1.078 139 I HN 0.241 nan 8.210 nan 0.000 0.417 140 E N 1.097 121.334 120.200 0.061 0.000 2.204 140 E HA -0.189 4.158 4.350 -0.004 0.000 0.195 140 E C 2.214 178.909 176.600 0.160 0.000 0.990 140 E CA 1.151 57.608 56.400 0.097 0.000 0.821 140 E CB -0.116 29.627 29.700 0.071 0.000 0.750 140 E HN 0.492 nan 8.360 nan 0.000 0.477 141 A N 0.988 123.888 122.820 0.132 0.000 2.119 141 A HA -0.106 4.211 4.320 -0.004 0.000 0.217 141 A C 2.190 179.950 177.584 0.293 0.000 1.153 141 A CA 1.781 53.954 52.037 0.226 0.000 0.692 141 A CB -0.229 18.847 19.000 0.127 0.000 0.799 141 A HN 0.355 nan 8.150 nan 0.000 0.458 142 T N -5.066 109.540 114.554 0.086 0.000 2.993 142 T HA 0.096 4.443 4.350 -0.004 0.000 0.260 142 T C 1.627 176.187 174.700 -0.233 0.000 0.939 142 T CA 0.617 62.643 62.100 -0.124 0.000 0.886 142 T CB -0.283 68.457 68.868 -0.212 0.000 1.209 142 T HN 0.344 nan 8.240 nan 0.000 0.518 143 Q N 1.076 120.851 119.800 -0.042 0.000 2.152 143 Q HA -0.165 4.172 4.340 -0.004 0.000 0.206 143 Q C 1.902 177.892 176.000 -0.016 0.000 0.985 143 Q CA 2.259 58.056 55.803 -0.011 0.000 0.863 143 Q CB -0.549 28.234 28.738 0.076 0.000 0.904 143 Q HN 0.815 nan 8.270 nan 0.000 0.422 144 F N -1.022 118.957 119.950 0.048 0.000 2.408 144 F HA 0.060 4.583 4.527 -0.005 0.000 0.300 144 F C 1.614 177.431 175.800 0.028 0.000 1.090 144 F CA 0.922 58.957 58.000 0.059 0.000 1.427 144 F CB -0.378 38.651 39.000 0.049 0.000 1.070 144 F HN -0.118 nan 8.300 nan 0.000 0.549 145 S N 0.457 115.663 115.700 -0.822 0.000 2.575 145 S HA 0.240 4.707 4.470 -0.004 0.000 0.215 145 S C 0.734 175.142 174.600 -0.320 0.000 0.966 145 S CA -0.264 57.583 58.200 -0.588 0.000 0.911 145 S CB -0.425 62.360 63.200 -0.691 0.000 0.780 145 S HN 0.254 nan 8.310 nan 0.000 0.514 146 M N 1.802 121.256 119.600 -0.244 0.000 2.243 146 M HA 0.297 4.775 4.480 -0.004 0.000 0.341 146 M C 0.555 176.659 176.300 -0.327 0.000 1.130 146 M CA -0.282 54.911 55.300 -0.178 0.000 1.162 146 M CB 0.316 32.871 32.600 -0.075 0.000 1.497 146 M HN 0.149 nan 8.290 nan 0.000 0.456 147 A N 1.827 124.493 122.820 -0.258 0.000 2.366 147 A HA 0.248 4.565 4.320 -0.004 0.000 0.249 147 A C -0.601 176.801 177.584 -0.302 0.000 1.084 147 A CA -0.363 51.488 52.037 -0.309 0.000 0.794 147 A CB 0.182 19.060 19.000 -0.203 0.000 1.034 147 A HN 0.782 nan 8.150 nan 0.000 0.491 148 H N 1.126 120.203 119.070 0.012 0.000 2.718 148 H HA 0.308 4.864 4.556 -0.000 0.000 0.295 148 H C -0.463 174.875 175.328 0.017 0.000 1.051 148 H CA 0.000 56.063 56.048 0.024 0.000 1.260 148 H CB 0.550 30.336 29.762 0.039 0.000 1.403 148 H HN 0.834 nan 8.280 nan 0.000 0.488 149 Q N 0.621 120.492 119.800 0.118 0.000 2.463 149 Q HA -0.186 4.152 4.340 -0.004 0.000 0.299 149 Q C -0.217 175.806 176.000 0.039 0.000 1.353 149 Q CA 0.733 56.581 55.803 0.074 0.000 0.828 149 Q CB -0.651 28.131 28.738 0.074 0.000 1.157 149 Q HN 0.634 nan 8.270 nan 0.000 0.436 150 D N -0.589 119.809 120.400 -0.003 0.000 2.329 150 D HA 0.183 4.820 4.640 -0.004 0.000 0.246 150 D C 1.129 177.403 176.300 -0.044 0.000 1.111 150 D CA -0.132 53.836 54.000 -0.053 0.000 0.941 150 D CB 1.560 42.273 40.800 -0.144 0.000 1.169 150 D HN -0.015 nan 8.370 nan 0.000 0.441 151 V N 2.893 122.777 119.914 -0.049 0.000 2.358 151 V HA -0.178 3.939 4.120 -0.004 0.000 0.246 151 V C 1.186 177.271 176.094 -0.015 0.000 1.047 151 V CA 1.390 63.685 62.300 -0.008 0.000 1.035 151 V CB -0.443 31.375 31.823 -0.008 0.000 0.658 151 V HN 0.436 nan 8.190 nan 0.000 0.452 152 R N 1.024 121.398 120.500 -0.210 0.000 3.206 152 R HA 0.079 4.417 4.340 -0.004 0.000 0.209 152 R C 1.249 177.180 176.300 -0.615 0.000 1.632 152 R CA -0.118 55.652 56.100 -0.550 0.000 1.234 152 R CB -1.210 28.505 30.300 -0.976 0.000 1.270 152 R HN 0.690 nan 8.270 nan 0.000 0.665 153 Y N 0.108 120.284 120.300 -0.207 0.000 2.271 153 Y HA -0.395 4.152 4.550 -0.005 0.000 0.284 153 Y C 1.410 177.295 175.900 -0.024 0.000 1.189 153 Y CA 1.124 59.177 58.100 -0.078 0.000 1.229 153 Y CB -1.066 37.405 38.460 0.018 0.000 0.973 153 Y HN 0.581 nan 8.280 nan 0.000 0.537 154 Y N -0.560 119.334 120.300 -0.678 0.000 2.352 154 Y HA 0.001 4.549 4.550 -0.004 0.000 0.292 154 Y C 1.839 177.716 175.900 -0.038 0.000 1.136 154 Y CA 0.699 58.592 58.100 -0.346 0.000 1.227 154 Y CB -1.147 37.080 38.460 -0.388 0.000 0.991 154 Y HN 0.187 nan 8.280 nan 0.000 0.545 155 L N 0.910 121.882 121.223 -0.418 0.000 2.376 155 L HA -0.086 4.251 4.340 -0.004 0.000 0.219 155 L C 1.198 178.034 176.870 -0.057 0.000 1.133 155 L CA 1.038 55.733 54.840 -0.242 0.000 0.816 155 L CB -0.612 41.174 42.059 -0.455 0.000 0.933 155 L HN 0.402 nan 8.230 nan 0.000 0.449 156 N N -0.289 118.390 118.700 -0.035 0.000 2.521 156 N HA -0.004 4.733 4.740 -0.004 0.000 0.188 156 N C 0.934 176.493 175.510 0.082 0.000 1.146 156 N CA 0.161 53.225 53.050 0.024 0.000 0.893 156 N CB 0.220 38.740 38.487 0.055 0.000 0.975 156 N HN 0.303 nan 8.380 nan 0.000 0.451 157 G N 0.085 108.965 108.800 0.133 0.000 2.938 157 G HA2 0.620 4.578 3.960 -0.004 0.000 0.258 157 G HA3 0.620 4.578 3.960 -0.004 0.000 0.258 157 G C -1.191 173.780 174.900 0.118 0.000 1.356 157 G CA -0.584 44.597 45.100 0.135 0.000 1.052 157 G HN -0.008 nan 8.290 nan 0.000 0.550 158 M N 0.430 120.071 119.600 0.067 0.000 2.326 158 M HA 0.588 5.065 4.480 -0.004 0.000 0.306 158 M C -1.550 174.636 176.300 -0.190 0.000 1.054 158 M CA -0.859 54.402 55.300 -0.066 0.000 0.922 158 M CB 2.049 34.648 32.600 -0.001 0.000 1.632 158 M HN 0.416 nan 8.290 nan 0.000 0.436 159 L N 4.723 125.585 121.223 -0.602 0.000 2.331 159 L HA 0.509 4.847 4.340 -0.004 0.000 0.278 159 L C -1.825 174.834 176.870 -0.352 0.000 1.106 159 L CA 0.507 54.995 54.840 -0.586 0.000 0.824 159 L CB 0.528 41.981 42.059 -1.010 0.000 1.142 159 L HN 0.621 nan 8.230 nan 0.000 0.443 160 F N 3.890 123.725 119.950 -0.191 0.000 2.467 160 F HA 0.499 5.022 4.527 -0.006 0.000 0.336 160 F C -0.009 175.757 175.800 -0.057 0.000 1.123 160 F CA -0.498 57.448 58.000 -0.091 0.000 0.964 160 F CB 1.582 40.575 39.000 -0.013 0.000 1.136 160 F HN 0.498 nan 8.300 nan 0.000 0.447 161 E N 1.862 122.095 120.200 0.054 0.000 2.272 161 E HA 0.516 4.863 4.350 -0.004 0.000 0.269 161 E C -1.452 175.154 176.600 0.009 0.000 0.877 161 E CA -0.805 55.620 56.400 0.041 0.000 0.755 161 E CB 1.845 31.537 29.700 -0.012 0.000 1.192 161 E HN 0.584 nan 8.360 nan 0.000 0.422 162 T N 1.800 116.370 114.554 0.027 0.000 2.794 162 T HA 0.556 4.903 4.350 -0.004 0.000 0.280 162 T C -0.472 174.215 174.700 -0.023 0.000 0.987 162 T CA -0.897 61.167 62.100 -0.060 0.000 0.993 162 T CB 1.402 70.217 68.868 -0.088 0.000 0.939 162 T HN 0.348 nan 8.240 nan 0.000 0.449 163 E N 1.574 121.744 120.200 -0.051 0.000 2.287 163 E HA 0.478 4.825 4.350 -0.004 0.000 0.274 163 E C 0.794 177.376 176.600 -0.031 0.000 0.896 163 E CA -0.184 56.204 56.400 -0.019 0.000 0.788 163 E CB 1.433 31.135 29.700 0.003 0.000 1.244 163 E HN 1.039 nan 8.360 nan 0.000 0.408 164 G N 4.249 113.037 108.800 -0.020 0.000 2.815 164 G HA2 -0.398 3.559 3.960 -0.004 0.000 0.326 164 G HA3 -0.398 3.559 3.960 -0.004 0.000 0.326 164 G C 0.632 175.508 174.900 -0.039 0.000 1.191 164 G CA 0.850 45.938 45.100 -0.021 0.000 0.965 164 G HN 0.548 nan 8.290 nan 0.000 0.564 165 E N 1.529 121.702 120.200 -0.045 0.000 2.660 165 E HA 0.285 4.633 4.350 -0.004 0.000 0.216 165 E C 0.070 176.622 176.600 -0.081 0.000 0.986 165 E CA 0.111 56.477 56.400 -0.057 0.000 1.037 165 E CB 0.276 29.956 29.700 -0.033 0.000 1.041 165 E HN 0.653 nan 8.360 nan 0.000 0.480 166 E N 0.603 120.749 120.200 -0.091 0.000 2.244 166 E HA 0.402 4.750 4.350 -0.004 0.000 0.266 166 E C -1.016 175.493 176.600 -0.151 0.000 0.914 166 E CA -0.802 55.536 56.400 -0.104 0.000 0.794 166 E CB 2.632 32.288 29.700 -0.074 0.000 1.210 166 E HN 0.073 nan 8.360 nan 0.000 0.414 167 L N 2.286 123.419 121.223 -0.151 0.000 2.329 167 L HA 0.564 4.901 4.340 -0.004 0.000 0.279 167 L C -0.734 176.066 176.870 -0.117 0.000 1.014 167 L CA -0.556 54.197 54.840 -0.146 0.000 0.814 167 L CB 1.368 43.357 42.059 -0.116 0.000 1.257 167 L HN 0.569 nan 8.230 nan 0.000 0.424 168 R N 2.122 122.540 120.500 -0.135 0.000 2.725 168 R HA 0.638 4.976 4.340 -0.004 0.000 0.277 168 R C -1.357 174.749 176.300 -0.325 0.000 0.987 168 R CA -0.389 55.578 56.100 -0.222 0.000 0.901 168 R CB 2.208 32.362 30.300 -0.244 0.000 1.207 168 R HN 0.714 nan 8.270 nan 0.000 0.463 169 T N -0.311 113.992 114.554 -0.419 0.000 2.908 169 T HA 0.690 5.038 4.350 -0.004 0.000 0.290 169 T C -0.741 173.688 174.700 -0.453 0.000 1.034 169 T CA -0.704 61.046 62.100 -0.583 0.000 1.010 169 T CB 1.870 70.314 68.868 -0.706 0.000 1.068 169 T HN 0.246 nan 8.240 nan 0.000 0.481 170 V N 0.684 120.341 119.914 -0.430 0.000 2.808 170 V HA 0.880 4.997 4.120 -0.004 0.000 0.308 170 V C -0.362 175.624 176.094 -0.180 0.000 1.099 170 V CA -0.943 61.190 62.300 -0.278 0.000 0.920 170 V CB 1.546 33.270 31.823 -0.165 0.000 1.014 170 V HN 1.445 nan 8.190 nan 0.000 0.425 171 A N 2.377 125.149 122.820 -0.080 0.000 2.486 171 A HA 0.970 5.287 4.320 -0.004 0.000 0.300 171 A C -0.635 176.937 177.584 -0.020 0.000 1.048 171 A CA -0.556 51.483 52.037 0.004 0.000 0.696 171 A CB 2.359 21.267 19.000 -0.154 0.000 1.278 171 A HN 0.921 nan 8.150 nan 0.000 0.405 172 T N -0.053 114.502 114.554 0.002 0.000 2.885 172 T HA 0.509 4.857 4.350 -0.004 0.000 0.322 172 T C -1.478 173.104 174.700 -0.197 0.000 1.387 172 T CA 0.186 62.208 62.100 -0.130 0.000 1.041 172 T CB 1.472 70.266 68.868 -0.124 0.000 1.287 172 T HN 0.853 nan 8.240 nan 0.000 0.491 173 D N 0.802 121.063 120.400 -0.233 0.000 2.513 173 D HA 0.338 4.976 4.640 -0.004 0.000 0.222 173 D C 1.404 177.504 176.300 -0.333 0.000 1.210 173 D CA 0.652 54.496 54.000 -0.260 0.000 0.825 173 D CB 0.054 40.719 40.800 -0.226 0.000 1.037 173 D HN 1.134 nan 8.370 nan 0.000 0.506 174 G N 0.545 109.158 108.800 -0.312 0.000 2.258 174 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.233 174 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.233 174 G C 1.009 175.706 174.900 -0.338 0.000 1.006 174 G CA 0.355 45.243 45.100 -0.352 0.000 0.620 174 G HN 0.446 nan 8.290 nan 0.000 0.511 175 H N 0.373 119.367 119.070 -0.126 0.000 2.615 175 H HA 0.225 4.777 4.556 -0.005 0.000 0.275 175 H C 1.618 176.831 175.328 -0.191 0.000 0.981 175 H CA 1.384 57.361 56.048 -0.118 0.000 1.252 175 H CB 0.549 30.239 29.762 -0.121 0.000 1.447 175 H HN 0.724 nan 8.280 nan 0.000 0.498 176 R N 0.483 120.882 120.500 -0.167 0.000 2.774 176 R HA 0.536 4.873 4.340 -0.004 0.000 0.272 176 R C -1.538 174.684 176.300 -0.129 0.000 1.000 176 R CA -0.827 55.187 56.100 -0.145 0.000 0.906 176 R CB 1.924 32.081 30.300 -0.237 0.000 1.227 176 R HN 0.121 nan 8.270 nan 0.000 0.468 177 L N 0.336 121.518 121.223 -0.068 0.000 2.409 177 L HA 0.875 5.213 4.340 -0.004 0.000 0.262 177 L C -1.533 175.283 176.870 -0.090 0.000 0.992 177 L CA -0.581 54.208 54.840 -0.085 0.000 0.817 177 L CB 2.355 44.389 42.059 -0.042 0.000 1.350 177 L HN 1.021 nan 8.230 nan 0.000 0.411 178 A N 3.527 126.236 122.820 -0.186 0.000 2.393 178 A HA 0.776 5.093 4.320 -0.004 0.000 0.306 178 A C -1.806 175.566 177.584 -0.354 0.000 1.050 178 A CA -0.520 51.323 52.037 -0.324 0.000 0.724 178 A CB 2.005 20.842 19.000 -0.272 0.000 1.248 178 A HN 0.705 nan 8.150 nan 0.000 0.424 179 V N 1.795 121.422 119.914 -0.479 0.000 2.760 179 V HA 0.717 4.834 4.120 -0.004 0.000 0.309 179 V C -1.229 174.597 176.094 -0.448 0.000 1.077 179 V CA -0.331 61.695 62.300 -0.456 0.000 0.910 179 V CB 1.495 32.997 31.823 -0.534 0.000 1.008 179 V HN 1.588 nan 8.190 nan 0.000 0.424 180 C N 5.153 124.226 119.300 -0.378 0.000 2.608 180 C HA 0.873 5.330 4.460 -0.004 0.000 0.325 180 C C -0.279 174.562 174.990 -0.248 0.000 1.147 180 C CA -0.074 58.782 59.018 -0.270 0.000 1.359 180 C CB 1.194 28.824 27.740 -0.184 0.000 1.912 180 C HN 0.994 nan 8.230 nan 0.000 0.466 181 S N 6.001 121.588 115.700 -0.188 0.000 2.526 181 S HA 0.866 5.333 4.470 -0.004 0.000 0.293 181 S C -0.931 173.613 174.600 -0.093 0.000 1.092 181 S CA -0.591 57.518 58.200 -0.151 0.000 0.980 181 S CB 1.588 64.703 63.200 -0.141 0.000 1.048 181 S HN 0.767 nan 8.310 nan 0.000 0.483 182 M N 3.819 123.373 119.600 -0.077 0.000 2.386 182 M HA 0.444 4.922 4.480 -0.004 0.000 0.293 182 M C -2.896 173.377 176.300 -0.046 0.000 1.120 182 M CA -2.514 52.758 55.300 -0.046 0.000 0.909 182 M CB 1.912 34.496 32.600 -0.027 0.000 1.661 182 M HN 0.304 nan 8.290 nan 0.000 0.452 183 P HA 0.240 nan 4.420 nan 0.000 0.275 183 P C -0.091 177.194 177.300 -0.025 0.000 1.227 183 P CA -0.211 62.869 63.100 -0.032 0.000 0.781 183 P CB 1.470 33.158 31.700 -0.019 0.000 0.906 184 I N 0.908 121.455 120.570 -0.038 0.000 4.139 184 I HA 0.134 4.301 4.170 -0.004 0.000 0.335 184 I C 1.855 177.973 176.117 0.002 0.000 1.327 184 I CA 0.638 61.926 61.300 -0.020 0.000 1.112 184 I CB -0.914 37.038 38.000 -0.080 0.000 1.058 184 I HN 0.679 nan 8.210 nan 0.000 0.396 185 G N 1.268 110.064 108.800 -0.006 0.000 2.267 185 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.257 185 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.257 185 G C 0.500 175.404 174.900 0.006 0.000 0.998 185 G CA 0.083 45.186 45.100 0.005 0.000 0.620 185 G HN 0.447 nan 8.290 nan 0.000 0.529 186 Q N 0.166 119.967 119.800 0.001 0.000 2.215 186 Q HA 0.635 4.972 4.340 -0.004 0.000 0.256 186 Q C -0.587 175.404 176.000 -0.015 0.000 0.972 186 Q CA -0.382 55.425 55.803 0.007 0.000 0.889 186 Q CB 1.661 30.421 28.738 0.036 0.000 1.281 186 Q HN 0.212 nan 8.270 nan 0.000 0.456 187 S N 1.959 117.658 115.700 -0.002 0.000 2.438 187 S HA 0.426 4.894 4.470 -0.004 0.000 0.293 187 S C -0.696 173.900 174.600 -0.006 0.000 1.141 187 S CA -0.602 57.594 58.200 -0.008 0.000 1.080 187 S CB 0.365 63.567 63.200 0.003 0.000 0.978 187 S HN 0.278 nan 8.310 nan 0.000 0.479 188 L N 3.672 124.880 121.223 -0.026 0.000 2.319 188 L HA 0.617 4.955 4.340 -0.004 0.000 0.267 188 L C -2.443 174.434 176.870 0.012 0.000 1.011 188 L CA -2.541 52.289 54.840 -0.016 0.000 0.818 188 L CB 0.658 42.662 42.059 -0.092 0.000 1.316 188 L HN 0.313 nan 8.230 nan 0.000 0.432 189 P HA 0.198 nan 4.420 nan 0.000 0.276 189 P C -0.550 176.818 177.300 0.114 0.000 1.243 189 P CA -0.243 62.906 63.100 0.082 0.000 0.768 189 P CB 0.495 32.263 31.700 0.113 0.000 0.856 190 S N 2.537 118.288 115.700 0.084 0.000 2.596 190 S HA -0.001 4.466 4.470 -0.004 0.000 0.298 190 S C -0.001 174.680 174.600 0.135 0.000 1.255 190 S CA 0.620 58.866 58.200 0.077 0.000 1.083 190 S CB -0.630 62.592 63.200 0.037 0.000 0.837 190 S HN 0.514 nan 8.310 nan 0.000 0.499 191 H N 0.544 119.624 119.070 0.017 0.000 2.996 191 H HA 0.543 5.097 4.556 -0.005 0.000 0.368 191 H C -1.153 174.193 175.328 0.031 0.000 1.185 191 H CA -0.332 55.735 56.048 0.032 0.000 1.160 191 H CB 1.679 31.476 29.762 0.058 0.000 1.820 191 H HN 0.534 nan 8.280 nan 0.000 0.547 192 S N 2.368 118.055 115.700 -0.021 0.000 2.736 192 S HA 0.509 4.976 4.470 -0.004 0.000 0.285 192 S C -1.268 173.346 174.600 0.022 0.000 1.163 192 S CA -0.635 57.576 58.200 0.019 0.000 1.025 192 S CB 0.826 64.011 63.200 -0.024 0.000 1.030 192 S HN 0.594 nan 8.310 nan 0.000 0.486 193 V N 0.737 120.693 119.914 0.071 0.000 3.078 193 V HA 0.726 4.844 4.120 -0.004 0.000 0.311 193 V C -0.964 175.144 176.094 0.024 0.000 1.138 193 V CA -1.084 61.246 62.300 0.050 0.000 1.007 193 V CB 1.655 33.527 31.823 0.080 0.000 1.045 193 V HN 0.773 nan 8.190 nan 0.000 0.432 194 I N 2.587 123.160 120.570 0.006 0.000 2.330 194 I HA 0.478 4.645 4.170 -0.004 0.000 0.289 194 I C -0.415 175.732 176.117 0.050 0.000 1.001 194 I CA -0.820 60.483 61.300 0.004 0.000 1.193 194 I CB 1.732 39.755 38.000 0.039 0.000 1.345 194 I HN 0.434 nan 8.210 nan 0.000 0.461 195 V N 8.614 128.589 119.914 0.102 0.000 2.465 195 V HA 0.279 4.396 4.120 -0.004 0.000 0.279 195 V C -2.035 174.123 176.094 0.107 0.000 1.045 195 V CA -1.755 60.587 62.300 0.070 0.000 0.938 195 V CB 1.146 32.985 31.823 0.027 0.000 0.986 195 V HN 0.558 nan 8.190 nan 0.000 0.467 196 P HA 0.116 nan 4.420 nan 0.000 0.270 196 P C 0.823 178.190 177.300 0.110 0.000 1.223 196 P CA -0.214 62.948 63.100 0.103 0.000 0.785 196 P CB 0.622 32.374 31.700 0.086 0.000 0.923 197 R N 2.535 123.098 120.500 0.105 0.000 2.112 197 R HA -0.234 4.104 4.340 -0.004 0.000 0.242 197 R C 1.500 177.849 176.300 0.083 0.000 1.137 197 R CA 2.038 58.196 56.100 0.096 0.000 0.944 197 R CB -0.338 30.019 30.300 0.096 0.000 0.857 197 R HN 0.370 nan 8.270 nan 0.000 0.435 198 K N -0.851 119.596 120.400 0.079 0.000 2.211 198 K HA -0.057 4.260 4.320 -0.004 0.000 0.203 198 K C 1.989 178.633 176.600 0.074 0.000 1.050 198 K CA 1.047 57.372 56.287 0.064 0.000 0.945 198 K CB -0.121 32.420 32.500 0.068 0.000 0.732 198 K HN 0.444 nan 8.250 nan 0.000 0.451 199 G N 0.861 109.741 108.800 0.133 0.000 2.402 199 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.216 199 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.216 199 G C 1.537 176.475 174.900 0.062 0.000 1.162 199 G CA 0.452 45.686 45.100 0.223 0.000 0.777 199 G HN 0.072 nan 8.290 nan 0.000 0.539 200 V N 1.252 121.213 119.914 0.079 0.000 2.343 200 V HA -0.155 3.962 4.120 -0.004 0.000 0.247 200 V C 2.778 178.869 176.094 -0.005 0.000 1.051 200 V CA 1.465 63.817 62.300 0.086 0.000 1.036 200 V CB -0.389 31.517 31.823 0.139 0.000 0.654 200 V HN 0.388 nan 8.190 nan 0.000 0.451 201 I N -0.340 120.215 120.570 -0.025 0.000 2.226 201 I HA -0.191 3.976 4.170 -0.004 0.000 0.245 201 I C 2.671 178.684 176.117 -0.174 0.000 1.100 201 I CA 1.310 62.570 61.300 -0.066 0.000 1.374 201 I CB -0.395 37.581 38.000 -0.041 0.000 1.057 201 I HN 0.304 nan 8.210 nan 0.000 0.413 202 E N 0.756 120.773 120.200 -0.305 0.000 2.072 202 E HA -0.144 4.203 4.350 -0.004 0.000 0.191 202 E C 2.357 178.573 176.600 -0.640 0.000 0.985 202 E CA 1.026 57.075 56.400 -0.584 0.000 0.801 202 E CB -0.332 28.703 29.700 -1.108 0.000 0.750 202 E HN 0.486 nan 8.360 nan 0.000 0.452 203 L N 0.121 121.019 121.223 -0.543 0.000 2.042 203 L HA -0.217 4.120 4.340 -0.004 0.000 0.210 203 L C 2.578 179.346 176.870 -0.170 0.000 1.076 203 L CA 1.280 55.938 54.840 -0.303 0.000 0.749 203 L CB -0.387 41.607 42.059 -0.108 0.000 0.893 203 L HN 0.194 nan 8.230 nan 0.000 0.432 204 M N -0.135 119.391 119.600 -0.123 0.000 2.117 204 M HA -0.175 4.302 4.480 -0.004 0.000 0.262 204 M C 2.258 178.493 176.300 -0.110 0.000 1.065 204 M CA 1.754 57.010 55.300 -0.074 0.000 1.114 204 M CB -0.340 32.237 32.600 -0.039 0.000 1.361 204 M HN -0.041 nan 8.290 nan 0.000 0.408 205 R N -0.107 120.295 120.500 -0.164 0.000 2.152 205 R HA -0.083 4.254 4.340 -0.004 0.000 0.232 205 R C 2.055 178.226 176.300 -0.216 0.000 1.117 205 R CA 1.730 57.722 56.100 -0.180 0.000 0.981 205 R CB -0.624 29.550 30.300 -0.210 0.000 0.870 205 R HN 0.638 nan 8.270 nan 0.000 0.451 206 M N -0.294 119.164 119.600 -0.235 0.000 2.561 206 M HA 0.138 4.616 4.480 -0.004 0.000 0.238 206 M C -0.293 175.921 176.300 -0.143 0.000 1.131 206 M CA 0.812 55.963 55.300 -0.248 0.000 1.046 206 M CB 0.241 32.709 32.600 -0.222 0.000 1.532 206 M HN -0.119 nan 8.290 nan 0.000 0.497 207 L N 3.307 124.471 121.223 -0.099 0.000 2.278 207 L HA 0.147 4.485 4.340 -0.004 0.000 0.287 207 L C 1.018 177.860 176.870 -0.045 0.000 1.072 207 L CA -0.465 54.348 54.840 -0.045 0.000 0.819 207 L CB 0.561 42.606 42.059 -0.024 0.000 1.176 207 L HN 0.374 nan 8.230 nan 0.000 0.435 208 D N 2.125 122.512 120.400 -0.023 0.000 2.323 208 D HA -0.060 4.577 4.640 -0.004 0.000 0.209 208 D C 1.068 177.367 176.300 -0.002 0.000 0.973 208 D CA 0.776 54.768 54.000 -0.013 0.000 0.874 208 D CB 0.535 41.343 40.800 0.014 0.000 0.930 208 D HN 0.768 nan 8.370 nan 0.000 0.521 209 G N 0.451 109.253 108.800 0.004 0.000 2.182 209 G HA2 -0.108 3.849 3.960 -0.004 0.000 0.248 209 G HA3 -0.108 3.849 3.960 -0.004 0.000 0.248 209 G C 0.432 175.340 174.900 0.013 0.000 1.042 209 G CA 0.135 45.240 45.100 0.008 0.000 0.775 209 G HN 0.787 nan 8.290 nan 0.000 0.501 210 G N -0.666 108.145 108.800 0.018 0.000 2.938 210 G HA2 0.615 4.572 3.960 -0.004 0.000 0.258 210 G HA3 0.615 4.572 3.960 -0.004 0.000 0.258 210 G C 0.542 175.454 174.900 0.021 0.000 1.356 210 G CA 0.429 45.541 45.100 0.021 0.000 1.052 210 G HN 0.387 nan 8.290 nan 0.000 0.550 211 D N -1.289 119.123 120.400 0.019 0.000 2.363 211 D HA -0.023 4.614 4.640 -0.004 0.000 0.220 211 D C 0.271 176.581 176.300 0.016 0.000 0.994 211 D CA -0.212 53.798 54.000 0.017 0.000 0.890 211 D CB -0.309 40.499 40.800 0.014 0.000 0.906 211 D HN 0.187 nan 8.370 nan 0.000 0.530 212 N N 2.375 121.086 118.700 0.019 0.000 2.454 212 N HA 0.118 4.855 4.740 -0.004 0.000 0.260 212 N C -2.268 173.250 175.510 0.015 0.000 1.218 212 N CA -0.624 52.434 53.050 0.014 0.000 0.904 212 N CB 0.400 38.902 38.487 0.026 0.000 1.065 212 N HN 0.205 nan 8.380 nan 0.000 0.462 213 P HA 0.132 nan 4.420 nan 0.000 0.279 213 P C -0.970 176.337 177.300 0.012 0.000 1.252 213 P CA -0.604 62.503 63.100 0.012 0.000 0.811 213 P CB 0.929 32.632 31.700 0.004 0.000 1.035 214 L N 2.259 123.499 121.223 0.028 0.000 2.272 214 L HA 0.478 4.816 4.340 -0.004 0.000 0.289 214 L C 0.153 177.022 176.870 -0.001 0.000 1.032 214 L CA -0.528 54.330 54.840 0.030 0.000 0.810 214 L CB 0.628 42.717 42.059 0.050 0.000 1.205 214 L HN 0.334 nan 8.230 nan 0.000 0.422 215 R N 4.463 124.954 120.500 -0.015 0.000 2.295 215 R HA 0.707 5.045 4.340 -0.004 0.000 0.324 215 R C -1.677 174.543 176.300 -0.134 0.000 0.968 215 R CA -0.595 55.461 56.100 -0.073 0.000 0.837 215 R CB 1.270 31.549 30.300 -0.035 0.000 1.133 215 R HN 0.587 nan 8.270 nan 0.000 0.450 216 V N 4.537 124.225 119.914 -0.377 0.000 2.513 216 V HA 0.377 4.495 4.120 -0.004 0.000 0.299 216 V C -0.416 175.407 176.094 -0.451 0.000 1.035 216 V CA -0.741 61.264 62.300 -0.492 0.000 0.889 216 V CB 1.796 33.066 31.823 -0.921 0.000 0.988 216 V HN 0.789 nan 8.190 nan 0.000 0.440 217 Q N 4.015 123.703 119.800 -0.187 0.000 2.323 217 Q HA 0.683 5.021 4.340 -0.004 0.000 0.271 217 Q C -1.439 174.604 176.000 0.071 0.000 1.048 217 Q CA -0.470 55.310 55.803 -0.039 0.000 0.792 217 Q CB 3.042 31.815 28.738 0.059 0.000 1.280 217 Q HN 0.654 nan 8.270 nan 0.000 0.441 218 I N 1.172 121.780 120.570 0.062 0.000 2.465 218 I HA 0.612 4.780 4.170 -0.004 0.000 0.291 218 I C 0.258 176.447 176.117 0.119 0.000 1.014 218 I CA -0.732 60.592 61.300 0.041 0.000 1.093 218 I CB 2.033 40.017 38.000 -0.026 0.000 1.267 218 I HN 0.664 nan 8.210 nan 0.000 0.431 219 G N 1.849 110.727 108.800 0.131 0.000 2.887 219 G HA2 0.355 4.312 3.960 -0.004 0.000 0.277 219 G HA3 0.355 4.312 3.960 -0.004 0.000 0.277 219 G C 0.753 175.723 174.900 0.117 0.000 1.346 219 G CA 0.043 45.275 45.100 0.220 0.000 1.058 219 G HN 0.615 nan 8.290 nan 0.000 0.535 220 S N -1.376 114.403 115.700 0.131 0.000 2.423 220 S HA -0.058 4.409 4.470 -0.004 0.000 0.231 220 S C 1.077 175.684 174.600 0.011 0.000 1.014 220 S CA 1.461 59.718 58.200 0.096 0.000 0.965 220 S CB -0.128 63.123 63.200 0.085 0.000 0.785 220 S HN 0.500 nan 8.310 nan 0.000 0.495 221 N N 0.678 119.335 118.700 -0.072 0.000 2.232 221 N HA 0.367 5.105 4.740 -0.004 0.000 0.240 221 N C -1.297 174.018 175.510 -0.325 0.000 1.307 221 N CA -0.361 52.603 53.050 -0.144 0.000 0.859 221 N CB 0.737 39.165 38.487 -0.100 0.000 1.260 221 N HN 0.314 nan 8.380 nan 0.000 0.501 222 N N 0.235 118.626 118.700 -0.515 0.000 2.494 222 N HA 0.529 5.266 4.740 -0.004 0.000 0.270 222 N C -1.908 173.153 175.510 -0.747 0.000 1.285 222 N CA -0.636 51.895 53.050 -0.865 0.000 0.812 222 N CB 2.362 39.690 38.487 -1.931 0.000 1.557 222 N HN -0.032 nan 8.380 nan 0.000 0.487 223 I N -0.077 120.130 120.570 -0.606 0.000 2.647 223 I HA 0.573 4.741 4.170 -0.004 0.000 0.295 223 I C -1.357 174.594 176.117 -0.277 0.000 1.078 223 I CA -0.708 60.382 61.300 -0.349 0.000 1.048 223 I CB 1.670 39.513 38.000 -0.262 0.000 1.239 223 I HN 0.500 nan 8.210 nan 0.000 0.421 224 R N 5.800 126.273 120.500 -0.045 0.000 2.686 224 R HA 0.870 5.208 4.340 -0.004 0.000 0.283 224 R C -1.959 174.361 176.300 0.033 0.000 0.978 224 R CA -0.567 55.559 56.100 0.043 0.000 0.897 224 R CB 2.060 32.531 30.300 0.285 0.000 1.192 224 R HN 0.706 nan 8.270 nan 0.000 0.457 225 A N 3.241 126.112 122.820 0.086 0.000 2.374 225 A HA 0.381 4.699 4.320 -0.004 0.000 0.305 225 A C -1.741 175.947 177.584 0.173 0.000 1.053 225 A CA -0.593 51.508 52.037 0.108 0.000 0.726 225 A CB 1.091 20.175 19.000 0.139 0.000 1.229 225 A HN 0.916 nan 8.150 nan 0.000 0.431 226 H N 1.294 120.391 119.070 0.045 0.000 2.505 226 H HA 0.662 5.215 4.556 -0.005 0.000 0.338 226 H C -1.506 173.860 175.328 0.063 0.000 1.057 226 H CA -0.705 55.380 56.048 0.061 0.000 1.202 226 H CB 1.397 31.172 29.762 0.022 0.000 1.466 226 H HN 0.424 nan 8.280 nan 0.000 0.499 227 V N 5.284 125.406 119.914 0.346 0.000 2.569 227 V HA 0.362 4.479 4.120 -0.004 0.000 0.301 227 V C 0.839 177.070 176.094 0.228 0.000 1.044 227 V CA 0.043 62.454 62.300 0.186 0.000 0.874 227 V CB 0.955 32.872 31.823 0.157 0.000 1.002 227 V HN 1.222 nan 8.190 nan 0.000 0.424 228 G N 4.450 113.292 108.800 0.069 0.000 2.622 228 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.307 228 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.307 228 G C 0.209 175.138 174.900 0.049 0.000 1.226 228 G CA 0.739 45.872 45.100 0.056 0.000 0.997 228 G HN 0.697 nan 8.290 nan 0.000 0.551 229 D N 0.931 121.321 120.400 -0.017 0.000 2.491 229 D HA 0.404 5.041 4.640 -0.004 0.000 0.228 229 D C -0.146 175.954 176.300 -0.332 0.000 1.183 229 D CA 0.337 54.251 54.000 -0.143 0.000 0.827 229 D CB -0.035 40.593 40.800 -0.287 0.000 0.989 229 D HN 0.132 nan 8.370 nan 0.000 0.494 230 F N 0.486 120.531 119.950 0.160 0.000 2.508 230 F HA 0.500 5.026 4.527 -0.001 0.000 0.325 230 F C 0.338 176.176 175.800 0.063 0.000 1.090 230 F CA -0.896 57.157 58.000 0.087 0.000 0.945 230 F CB 1.995 41.038 39.000 0.072 0.000 1.156 230 F HN -0.286 nan 8.300 nan 0.000 0.463 231 I N 3.612 124.266 120.570 0.139 0.000 2.468 231 I HA 0.249 4.416 4.170 -0.004 0.000 0.285 231 I C -1.401 174.802 176.117 0.144 0.000 1.039 231 I CA -0.651 60.633 61.300 -0.025 0.000 1.074 231 I CB 1.881 39.707 38.000 -0.291 0.000 1.228 231 I HN 0.395 nan 8.210 nan 0.000 0.436 232 F N 5.843 125.802 119.950 0.017 0.000 2.436 232 F HA 0.658 5.185 4.527 -0.001 0.000 0.340 232 F C -0.382 175.422 175.800 0.007 0.000 1.113 232 F CA -0.119 57.889 58.000 0.013 0.000 1.022 232 F CB 1.614 40.610 39.000 -0.006 0.000 1.128 232 F HN 0.293 nan 8.300 nan 0.000 0.466 233 T N 4.264 118.320 114.554 -0.831 0.000 2.881 233 T HA 0.518 4.865 4.350 -0.004 0.000 0.290 233 T C -1.199 172.940 174.700 -0.935 0.000 1.000 233 T CA -0.755 60.948 62.100 -0.662 0.000 0.978 233 T CB 1.526 70.278 68.868 -0.192 0.000 0.997 233 T HN 0.606 nan 8.240 nan 0.000 0.443 234 S N 1.754 117.001 115.700 -0.755 0.000 2.549 234 S HA 0.550 5.017 4.470 -0.004 0.000 0.280 234 S C -0.887 173.477 174.600 -0.393 0.000 1.109 234 S CA -0.929 56.961 58.200 -0.517 0.000 0.905 234 S CB 0.951 63.941 63.200 -0.350 0.000 1.081 234 S HN 0.536 nan 8.310 nan 0.000 0.477 235 K N 2.397 122.631 120.400 -0.276 0.000 2.202 235 K HA 0.398 4.715 4.320 -0.004 0.000 0.264 235 K C -0.396 176.102 176.600 -0.170 0.000 1.010 235 K CA -0.347 55.792 56.287 -0.246 0.000 0.940 235 K CB 0.500 32.903 32.500 -0.161 0.000 0.983 235 K HN 0.532 nan 8.250 nan 0.000 0.475 236 L N 1.310 122.441 121.223 -0.153 0.000 2.416 236 L HA 0.305 4.642 4.340 -0.004 0.000 0.262 236 L C -0.054 176.813 176.870 -0.006 0.000 1.093 236 L CA -1.097 53.696 54.840 -0.078 0.000 0.801 236 L CB 1.292 43.302 42.059 -0.082 0.000 1.191 236 L HN 0.232 nan 8.230 nan 0.000 0.459 237 V N 0.804 120.747 119.914 0.049 0.000 2.465 237 V HA 0.173 4.290 4.120 -0.004 0.000 0.279 237 V C -0.196 175.976 176.094 0.130 0.000 1.045 237 V CA -0.678 61.700 62.300 0.129 0.000 0.938 237 V CB 1.380 33.308 31.823 0.175 0.000 0.986 237 V HN 0.615 nan 8.190 nan 0.000 0.467 238 D N 2.567 123.080 120.400 0.189 0.000 2.312 238 D HA 0.700 5.337 4.640 -0.004 0.000 0.248 238 D C 0.420 176.809 176.300 0.148 0.000 1.086 238 D CA 0.697 54.784 54.000 0.145 0.000 0.948 238 D CB 1.864 42.747 40.800 0.138 0.000 1.162 238 D HN 0.947 nan 8.370 nan 0.000 0.446 239 G N 0.060 108.870 108.800 0.018 0.000 2.339 239 G HA2 0.126 4.084 3.960 -0.004 0.000 0.381 239 G HA3 0.126 4.084 3.960 -0.004 0.000 0.381 239 G C -1.302 173.425 174.900 -0.288 0.000 1.400 239 G CA -1.104 43.897 45.100 -0.165 0.000 1.002 239 G HN 0.600 nan 8.290 nan 0.000 0.633 240 R N -0.456 119.712 120.500 -0.552 0.000 2.229 240 R HA 0.714 5.051 4.340 -0.004 0.000 0.332 240 R C -1.220 174.730 176.300 -0.583 0.000 0.989 240 R CA -0.799 55.045 56.100 -0.426 0.000 0.842 240 R CB 1.324 31.431 30.300 -0.321 0.000 1.119 240 R HN 0.344 nan 8.270 nan 0.000 0.456 241 F N 3.885 123.624 119.950 -0.351 0.000 2.404 241 F HA 0.437 4.960 4.527 -0.006 0.000 0.339 241 F C -1.712 174.035 175.800 -0.088 0.000 1.105 241 F CA -2.332 55.563 58.000 -0.176 0.000 1.087 241 F CB 1.175 40.136 39.000 -0.064 0.000 1.143 241 F HN 0.516 nan 8.300 nan 0.000 0.491 242 P HA -0.018 nan 4.420 nan 0.000 0.266 242 P C -1.234 176.154 177.300 0.146 0.000 1.193 242 P CA 0.057 63.140 63.100 -0.029 0.000 0.770 242 P CB 0.394 32.000 31.700 -0.157 0.000 0.836 243 D N 1.687 122.125 120.400 0.065 0.000 2.411 243 D HA 0.007 4.645 4.640 -0.004 0.000 0.225 243 D C 1.025 177.342 176.300 0.029 0.000 1.156 243 D CA -0.493 53.542 54.000 0.057 0.000 0.874 243 D CB 0.017 40.800 40.800 -0.030 0.000 1.034 243 D HN 0.394 nan 8.370 nan 0.000 0.502 244 Y N 4.215 124.526 120.300 0.017 0.000 2.181 244 Y HA -0.277 4.270 4.550 -0.003 0.000 0.284 244 Y C 1.727 177.614 175.900 -0.022 0.000 1.179 244 Y CA 1.427 59.521 58.100 -0.010 0.000 1.179 244 Y CB -0.484 37.959 38.460 -0.030 0.000 0.973 244 Y HN 0.268 nan 8.280 nan 0.000 0.519 245 R N 0.253 120.155 120.500 -0.997 0.000 2.170 245 R HA -0.113 4.224 4.340 -0.004 0.000 0.242 245 R C 2.058 178.171 176.300 -0.311 0.000 1.145 245 R CA 1.603 57.232 56.100 -0.785 0.000 0.984 245 R CB -0.282 29.613 30.300 -0.674 0.000 0.869 245 R HN 0.392 nan 8.270 nan 0.000 0.455 246 R N -0.122 120.256 120.500 -0.204 0.000 2.223 246 R HA 0.081 4.418 4.340 -0.004 0.000 0.198 246 R C 1.981 178.244 176.300 -0.060 0.000 0.984 246 R CA 0.515 56.551 56.100 -0.107 0.000 1.018 246 R CB 0.101 30.352 30.300 -0.083 0.000 0.945 246 R HN 0.109 nan 8.270 nan 0.000 0.479 247 V N 1.620 121.508 119.914 -0.043 0.000 2.951 247 V HA 0.010 4.127 4.120 -0.004 0.000 0.255 247 V C 1.362 177.462 176.094 0.009 0.000 1.088 247 V CA 0.531 62.827 62.300 -0.007 0.000 1.109 247 V CB -0.265 31.567 31.823 0.015 0.000 0.724 247 V HN 0.117 nan 8.190 nan 0.000 0.471 248 L N 1.947 123.172 121.223 0.004 0.000 2.499 248 L HA 0.170 4.507 4.340 -0.004 0.000 0.273 248 L C -2.038 174.844 176.870 0.020 0.000 1.195 248 L CA -1.463 53.391 54.840 0.023 0.000 0.882 248 L CB -0.351 41.719 42.059 0.018 0.000 1.133 248 L HN 0.096 nan 8.230 nan 0.000 0.483 249 P HA -0.072 nan 4.420 nan 0.000 0.261 249 P C 0.338 177.659 177.300 0.036 0.000 1.173 249 P CA 0.266 63.393 63.100 0.046 0.000 0.760 249 P CB 0.570 32.313 31.700 0.071 0.000 0.783 250 K N 3.348 123.763 120.400 0.025 0.000 1.985 250 K HA -0.118 4.200 4.320 -0.004 0.000 0.210 250 K C 0.009 176.626 176.600 0.028 0.000 1.047 250 K CA 1.520 57.816 56.287 0.017 0.000 0.932 250 K CB -0.057 32.447 32.500 0.007 0.000 0.716 250 K HN 0.446 nan 8.250 nan 0.000 0.439 251 N N 0.866 119.587 118.700 0.035 0.000 2.752 251 N HA 0.199 4.936 4.740 -0.004 0.000 0.260 251 N C -2.710 172.830 175.510 0.050 0.000 1.562 251 N CA -1.131 51.942 53.050 0.038 0.000 0.788 251 N CB 1.880 40.378 38.487 0.018 0.000 1.192 251 N HN 0.046 nan 8.380 nan 0.000 0.503 252 P HA 0.014 nan 4.420 nan 0.000 0.235 252 P C 0.354 177.700 177.300 0.076 0.000 1.765 252 P CA -0.077 63.100 63.100 0.128 0.000 1.034 252 P CB 0.002 31.822 31.700 0.199 0.000 1.984 253 D N 1.283 121.670 120.400 -0.022 0.000 2.172 253 D HA -0.209 4.428 4.640 -0.004 0.000 0.196 253 D C -0.034 176.103 176.300 -0.271 0.000 0.999 253 D CA 1.275 55.185 54.000 -0.150 0.000 0.856 253 D CB -0.195 40.562 40.800 -0.071 0.000 0.934 253 D HN 0.302 nan 8.370 nan 0.000 0.453 254 K N 1.083 121.452 120.400 -0.051 0.000 2.284 254 K HA 0.202 4.519 4.320 -0.004 0.000 0.287 254 K C -0.632 176.137 176.600 0.281 0.000 1.081 254 K CA -0.366 55.996 56.287 0.126 0.000 0.910 254 K CB 0.734 33.396 32.500 0.270 0.000 1.088 254 K HN 0.185 nan 8.250 nan 0.000 0.478 255 H N 2.517 121.734 119.070 0.246 0.000 2.481 255 H HA 0.326 4.879 4.556 -0.004 0.000 0.333 255 H C -0.747 174.763 175.328 0.304 0.000 1.066 255 H CA -0.878 55.291 56.048 0.202 0.000 1.209 255 H CB 1.202 31.032 29.762 0.114 0.000 1.445 255 H HN 0.455 nan 8.280 nan 0.000 0.488 256 L N 2.430 123.858 121.223 0.341 0.000 2.365 256 L HA 0.515 4.853 4.340 -0.004 0.000 0.273 256 L C -0.864 176.096 176.870 0.150 0.000 1.000 256 L CA -0.778 54.221 54.840 0.264 0.000 0.819 256 L CB 1.767 43.885 42.059 0.099 0.000 1.284 256 L HN 0.481 nan 8.230 nan 0.000 0.418 257 E N 3.523 123.801 120.200 0.130 0.000 2.222 257 E HA 0.855 5.203 4.350 -0.004 0.000 0.267 257 E C -1.210 175.430 176.600 0.067 0.000 0.884 257 E CA -0.436 56.013 56.400 0.080 0.000 0.764 257 E CB 2.234 31.975 29.700 0.069 0.000 1.169 257 E HN 0.787 nan 8.360 nan 0.000 0.413 258 A N 1.354 124.203 122.820 0.048 0.000 2.606 258 A HA 0.757 5.074 4.320 -0.004 0.000 0.293 258 A C -0.177 177.423 177.584 0.027 0.000 1.082 258 A CA -0.459 51.600 52.037 0.036 0.000 0.685 258 A CB 1.304 20.324 19.000 0.034 0.000 1.284 258 A HN 0.620 nan 8.150 nan 0.000 0.408 259 G N -0.352 108.459 108.800 0.019 0.000 2.340 259 G HA2 0.325 4.282 3.960 -0.004 0.000 0.245 259 G HA3 0.325 4.282 3.960 -0.004 0.000 0.245 259 G C 1.109 176.017 174.900 0.014 0.000 1.294 259 G CA 0.478 45.586 45.100 0.013 0.000 0.896 259 G HN 1.407 nan 8.290 nan 0.000 0.522 260 C N 1.925 121.231 119.300 0.010 0.000 2.436 260 C HA -0.110 4.348 4.460 -0.004 0.000 0.277 260 C C 2.393 177.387 174.990 0.008 0.000 1.241 260 C CA 1.748 60.770 59.018 0.007 0.000 1.721 260 C CB -0.674 27.062 27.740 -0.007 0.000 2.043 260 C HN 0.918 nan 8.230 nan 0.000 0.472 261 D N -0.340 120.060 120.400 0.001 0.000 2.144 261 D HA -0.079 4.558 4.640 -0.004 0.000 0.200 261 D C 2.169 178.470 176.300 0.002 0.000 0.978 261 D CA 1.104 55.104 54.000 -0.001 0.000 0.833 261 D CB -0.203 40.594 40.800 -0.005 0.000 0.961 261 D HN 0.539 nan 8.370 nan 0.000 0.470 262 L N -0.193 121.029 121.223 -0.002 0.000 2.083 262 L HA -0.126 4.211 4.340 -0.004 0.000 0.209 262 L C 2.277 179.135 176.870 -0.020 0.000 1.083 262 L CA 0.419 55.252 54.840 -0.013 0.000 0.752 262 L CB -0.320 41.729 42.059 -0.016 0.000 0.899 262 L HN 0.202 nan 8.230 nan 0.000 0.433 263 L N 0.295 121.519 121.223 0.002 0.000 2.056 263 L HA -0.225 4.113 4.340 -0.004 0.000 0.207 263 L C 2.560 179.500 176.870 0.116 0.000 1.078 263 L CA 1.814 56.665 54.840 0.019 0.000 0.749 263 L CB -0.541 41.573 42.059 0.091 0.000 0.901 263 L HN 0.133 nan 8.230 nan 0.000 0.433 264 K N -1.367 119.098 120.400 0.109 0.000 2.026 264 K HA -0.207 4.110 4.320 -0.004 0.000 0.208 264 K C 2.061 178.716 176.600 0.091 0.000 1.048 264 K CA 1.470 57.828 56.287 0.118 0.000 0.929 264 K CB -0.061 32.458 32.500 0.033 0.000 0.713 264 K HN 0.309 nan 8.250 nan 0.000 0.439 265 Q N 0.094 119.915 119.800 0.034 0.000 2.167 265 Q HA -0.073 4.265 4.340 -0.004 0.000 0.202 265 Q C 2.053 178.054 176.000 0.002 0.000 0.970 265 Q CA 1.545 57.357 55.803 0.014 0.000 0.855 265 Q CB -0.366 28.370 28.738 -0.003 0.000 0.911 265 Q HN 0.456 nan 8.270 nan 0.000 0.438 266 A N -0.122 122.675 122.820 -0.040 0.000 1.898 266 A HA -0.119 4.199 4.320 -0.004 0.000 0.216 266 A C 1.876 179.400 177.584 -0.099 0.000 1.181 266 A CA 0.987 52.955 52.037 -0.115 0.000 0.620 266 A CB -0.706 18.156 19.000 -0.230 0.000 0.819 266 A HN 0.252 nan 8.150 nan 0.000 0.442 267 F N 0.293 120.233 119.950 -0.016 0.000 2.171 267 F HA -0.068 4.456 4.527 -0.005 0.000 0.300 267 F C 2.769 178.559 175.800 -0.018 0.000 1.090 267 F CA 0.758 58.749 58.000 -0.015 0.000 1.293 267 F CB -0.604 38.379 39.000 -0.029 0.000 1.013 267 F HN 0.259 nan 8.300 nan 0.000 0.486 268 A N -0.038 122.878 122.820 0.160 0.000 1.902 268 A HA -0.172 4.145 4.320 -0.004 0.000 0.217 268 A C 2.359 179.974 177.584 0.052 0.000 1.181 268 A CA 1.488 53.572 52.037 0.079 0.000 0.623 268 A CB -0.557 18.470 19.000 0.044 0.000 0.818 268 A HN 0.296 nan 8.150 nan 0.000 0.443 269 R N -0.728 119.793 120.500 0.035 0.000 2.073 269 R HA -0.004 4.334 4.340 -0.004 0.000 0.229 269 R C 2.491 178.805 176.300 0.024 0.000 1.120 269 R CA 1.075 57.185 56.100 0.017 0.000 0.967 269 R CB -0.413 29.887 30.300 -0.001 0.000 0.862 269 R HN 0.499 nan 8.270 nan 0.000 0.436 270 A N 1.311 124.152 122.820 0.034 0.000 1.933 270 A HA -0.101 4.216 4.320 -0.004 0.000 0.218 270 A C 2.342 179.964 177.584 0.064 0.000 1.175 270 A CA 1.593 53.657 52.037 0.044 0.000 0.628 270 A CB -0.547 18.485 19.000 0.054 0.000 0.814 270 A HN 0.388 nan 8.150 nan 0.000 0.444 271 A N 0.062 122.932 122.820 0.082 0.000 2.024 271 A HA -0.116 4.202 4.320 -0.004 0.000 0.220 271 A C 2.015 179.620 177.584 0.034 0.000 1.164 271 A CA 1.471 53.546 52.037 0.063 0.000 0.643 271 A CB -0.681 18.352 19.000 0.056 0.000 0.806 271 A HN 0.537 nan 8.150 nan 0.000 0.451 272 I N -0.671 119.915 120.570 0.027 0.000 2.264 272 I HA -0.236 3.931 4.170 -0.004 0.000 0.248 272 I C 1.330 177.456 176.117 0.015 0.000 1.111 272 I CA 1.172 62.481 61.300 0.015 0.000 1.382 272 I CB -0.181 37.826 38.000 0.011 0.000 1.060 272 I HN 0.242 nan 8.210 nan 0.000 0.418 273 L N 0.470 121.705 121.223 0.020 0.000 2.791 273 L HA 0.177 4.514 4.340 -0.004 0.000 0.239 273 L C 0.865 177.751 176.870 0.028 0.000 1.203 273 L CA -0.391 54.461 54.840 0.020 0.000 1.002 273 L CB -0.397 41.672 42.059 0.017 0.000 1.295 273 L HN 0.196 nan 8.230 nan 0.000 0.504 274 S N -1.554 114.165 115.700 0.032 0.000 2.672 274 S HA 0.211 4.679 4.470 -0.004 0.000 0.276 274 S C 0.242 174.863 174.600 0.036 0.000 1.207 274 S CA -0.755 57.469 58.200 0.041 0.000 1.002 274 S CB 1.389 64.617 63.200 0.047 0.000 0.998 274 S HN 0.251 nan 8.310 nan 0.000 0.542 275 N N 0.992 119.727 118.700 0.057 0.000 2.359 275 N HA -0.062 4.676 4.740 -0.004 0.000 0.261 275 N C 0.814 176.333 175.510 0.015 0.000 1.267 275 N CA 0.415 53.505 53.050 0.066 0.000 0.864 275 N CB 0.336 38.920 38.487 0.162 0.000 1.063 275 N HN 0.774 nan 8.380 nan 0.000 0.474 276 E N 2.813 123.003 120.200 -0.016 0.000 2.204 276 E HA -0.213 4.135 4.350 -0.004 0.000 0.195 276 E C 1.296 177.829 176.600 -0.111 0.000 0.990 276 E CA 1.080 57.449 56.400 -0.052 0.000 0.821 276 E CB 0.287 29.959 29.700 -0.046 0.000 0.750 276 E HN 0.623 nan 8.360 nan 0.000 0.477 277 K N -0.247 120.040 120.400 -0.189 0.000 2.190 277 K HA 0.003 4.320 4.320 -0.004 0.000 0.202 277 K C 1.464 177.797 176.600 -0.445 0.000 1.045 277 K CA 0.406 56.464 56.287 -0.382 0.000 0.976 277 K CB 0.155 32.279 32.500 -0.627 0.000 0.849 277 K HN -0.022 nan 8.250 nan 0.000 0.468 278 F N 1.422 121.340 119.950 -0.053 0.000 2.569 278 F HA 0.205 4.731 4.527 -0.002 0.000 0.295 278 F C 0.521 176.264 175.800 -0.096 0.000 1.115 278 F CA 0.207 58.163 58.000 -0.074 0.000 1.450 278 F CB 0.225 39.193 39.000 -0.055 0.000 1.107 278 F HN -0.022 nan 8.300 nan 0.000 0.563 279 R N 0.127 120.662 120.500 0.058 0.000 3.627 279 R HA -0.167 4.171 4.340 -0.004 0.000 0.281 279 R C 0.473 176.790 176.300 0.029 0.000 1.140 279 R CA 0.697 56.802 56.100 0.008 0.000 0.761 279 R CB -2.678 27.579 30.300 -0.072 0.000 1.181 279 R HN 0.381 nan 8.270 nan 0.000 0.472 280 G N 0.376 109.217 108.800 0.069 0.000 2.403 280 G HA2 0.473 4.430 3.960 -0.004 0.000 0.259 280 G HA3 0.473 4.430 3.960 -0.004 0.000 0.259 280 G C 0.346 175.295 174.900 0.080 0.000 1.244 280 G CA 0.088 45.224 45.100 0.061 0.000 0.849 280 G HN 0.214 nan 8.290 nan 0.000 0.532 281 V N 0.057 120.042 119.914 0.118 0.000 2.962 281 V HA 0.764 4.882 4.120 -0.004 0.000 0.313 281 V C -0.365 175.831 176.094 0.170 0.000 1.099 281 V CA -1.618 60.779 62.300 0.161 0.000 0.971 281 V CB 2.076 34.055 31.823 0.261 0.000 1.028 281 V HN 0.755 nan 8.190 nan 0.000 0.430 282 R N 1.941 122.531 120.500 0.150 0.000 2.514 282 R HA 0.769 5.106 4.340 -0.004 0.000 0.301 282 R C -1.714 174.691 176.300 0.175 0.000 0.962 282 R CA -0.754 55.426 56.100 0.134 0.000 0.882 282 R CB 1.914 32.270 30.300 0.092 0.000 1.143 282 R HN 0.598 nan 8.270 nan 0.000 0.452 283 L N 3.176 124.510 121.223 0.184 0.000 2.333 283 L HA 0.356 4.693 4.340 -0.004 0.000 0.280 283 L C -1.060 175.877 176.870 0.112 0.000 1.004 283 L CA -0.503 54.440 54.840 0.173 0.000 0.820 283 L CB 1.079 43.283 42.059 0.243 0.000 1.247 283 L HN 0.497 nan 8.230 nan 0.000 0.416 284 Y N 3.438 123.745 120.300 0.013 0.000 2.328 284 Y HA 0.657 5.204 4.550 -0.005 0.000 0.333 284 Y C -0.658 175.221 175.900 -0.035 0.000 0.958 284 Y CA -0.791 57.304 58.100 -0.007 0.000 1.167 284 Y CB 1.425 39.883 38.460 -0.004 0.000 1.151 284 Y HN 0.305 nan 8.280 nan 0.000 0.470 285 V N 6.363 126.045 119.914 -0.387 0.000 2.394 285 V HA 0.589 4.706 4.120 -0.004 0.000 0.282 285 V C -0.319 175.672 176.094 -0.172 0.000 1.031 285 V CA -0.208 61.907 62.300 -0.310 0.000 0.881 285 V CB 1.005 32.487 31.823 -0.569 0.000 0.982 285 V HN 0.858 nan 8.190 nan 0.000 0.451 286 S N 2.318 118.069 115.700 0.084 0.000 2.720 286 S HA 0.557 5.024 4.470 -0.004 0.000 0.287 286 S C -0.525 174.271 174.600 0.325 0.000 1.168 286 S CA -0.923 57.428 58.200 0.251 0.000 0.832 286 S CB 1.508 64.885 63.200 0.295 0.000 1.166 286 S HN 0.730 nan 8.310 nan 0.000 0.493 287 E N 1.049 121.398 120.200 0.247 0.000 2.606 287 E HA 0.007 4.354 4.350 -0.004 0.000 0.248 287 E C -0.321 176.375 176.600 0.160 0.000 1.005 287 E CA 0.305 56.814 56.400 0.182 0.000 0.946 287 E CB -0.278 29.474 29.700 0.086 0.000 0.928 287 E HN 0.544 nan 8.360 nan 0.000 0.494 288 N N 2.953 121.761 118.700 0.180 0.000 2.696 288 N HA -0.270 4.467 4.740 -0.004 0.000 0.249 288 N C -1.003 174.574 175.510 0.112 0.000 1.090 288 N CA 1.372 54.504 53.050 0.136 0.000 0.716 288 N CB -0.914 37.621 38.487 0.080 0.000 1.020 288 N HN 0.709 nan 8.380 nan 0.000 0.548 289 Q N -0.188 119.689 119.800 0.128 0.000 2.340 289 Q HA 0.571 4.908 4.340 -0.004 0.000 0.276 289 Q C -1.903 174.134 176.000 0.061 0.000 1.048 289 Q CA -0.839 55.013 55.803 0.082 0.000 0.832 289 Q CB 1.603 30.390 28.738 0.082 0.000 1.373 289 Q HN 0.171 nan 8.270 nan 0.000 0.409 290 L N 3.136 124.373 121.223 0.024 0.000 2.381 290 L HA 0.600 4.937 4.340 -0.004 0.000 0.274 290 L C -1.659 175.208 176.870 -0.005 0.000 0.988 290 L CA -0.134 54.705 54.840 -0.002 0.000 0.824 290 L CB 1.733 43.766 42.059 -0.042 0.000 1.263 290 L HN 0.606 nan 8.230 nan 0.000 0.410 291 K N 5.875 126.298 120.400 0.038 0.000 2.323 291 K HA 0.622 4.940 4.320 -0.004 0.000 0.259 291 K C -1.529 175.076 176.600 0.008 0.000 0.947 291 K CA -0.514 55.784 56.287 0.019 0.000 0.819 291 K CB 1.078 33.610 32.500 0.054 0.000 1.109 291 K HN 0.737 nan 8.250 nan 0.000 0.429 292 I N 3.931 124.463 120.570 -0.064 0.000 2.378 292 I HA 0.245 4.413 4.170 -0.004 0.000 0.291 292 I C -0.127 175.981 176.117 -0.016 0.000 0.992 292 I CA -0.619 60.641 61.300 -0.068 0.000 1.154 292 I CB 2.031 39.858 38.000 -0.289 0.000 1.315 292 I HN 0.710 nan 8.210 nan 0.000 0.448 293 T N 2.642 117.219 114.554 0.040 0.000 2.907 293 T HA 0.914 5.261 4.350 -0.004 0.000 0.292 293 T C -0.713 174.022 174.700 0.058 0.000 1.043 293 T CA -0.885 61.236 62.100 0.035 0.000 1.003 293 T CB 2.284 71.170 68.868 0.031 0.000 1.084 293 T HN 0.704 nan 8.240 nan 0.000 0.483 294 A N 2.371 125.218 122.820 0.044 0.000 2.520 294 A HA 0.847 5.164 4.320 -0.004 0.000 0.298 294 A C -1.011 176.594 177.584 0.035 0.000 1.051 294 A CA -1.089 50.979 52.037 0.052 0.000 0.690 294 A CB 1.343 20.380 19.000 0.061 0.000 1.281 294 A HN 1.230 nan 8.150 nan 0.000 0.402 295 N N 0.480 119.200 118.700 0.034 0.000 2.416 295 N HA 0.707 5.444 4.740 -0.004 0.000 0.276 295 N C -0.942 174.587 175.510 0.031 0.000 1.261 295 N CA -0.657 52.408 53.050 0.026 0.000 0.790 295 N CB 1.209 39.707 38.487 0.019 0.000 1.554 295 N HN 0.660 nan 8.380 nan 0.000 0.481 296 N N -1.455 117.262 118.700 0.027 0.000 2.966 296 N HA 0.594 5.331 4.740 -0.004 0.000 0.314 296 N C -2.480 173.048 175.510 0.029 0.000 1.397 296 N CA -1.876 51.194 53.050 0.033 0.000 0.776 296 N CB 0.140 38.644 38.487 0.028 0.000 1.576 296 N HN 0.300 nan 8.380 nan 0.000 0.592 297 P HA 0.029 nan 4.420 nan 0.000 0.226 297 P C 0.095 177.406 177.300 0.019 0.000 1.153 297 P CA 1.042 64.159 63.100 0.029 0.000 0.777 297 P CB 0.246 31.968 31.700 0.037 0.000 0.794 298 E N -0.981 119.228 120.200 0.016 0.000 2.445 298 E HA 0.008 4.356 4.350 -0.004 0.000 0.189 298 E C 0.402 177.007 176.600 0.009 0.000 1.069 298 E CA 0.126 56.532 56.400 0.011 0.000 0.871 298 E CB -0.480 29.226 29.700 0.009 0.000 0.991 298 E HN -0.096 nan 8.360 nan 0.000 0.481 299 Q N -0.968 118.838 119.800 0.010 0.000 2.424 299 Q HA -0.209 4.128 4.340 -0.004 0.000 0.234 299 Q C -0.857 175.147 176.000 0.006 0.000 0.748 299 Q CA 1.039 56.846 55.803 0.007 0.000 1.286 299 Q CB -1.717 27.024 28.738 0.005 0.000 1.494 299 Q HN 0.440 nan 8.270 nan 0.000 0.683 300 E N 0.394 120.599 120.200 0.008 0.000 2.373 300 E HA 0.394 4.742 4.350 -0.004 0.000 0.263 300 E C -0.209 176.396 176.600 0.009 0.000 1.073 300 E CA -0.080 56.324 56.400 0.007 0.000 0.894 300 E CB 0.795 30.500 29.700 0.008 0.000 1.008 300 E HN 0.130 nan 8.360 nan 0.000 0.420 301 E N 0.087 120.291 120.200 0.006 0.000 2.331 301 E HA 0.574 4.921 4.350 -0.004 0.000 0.275 301 E C -1.555 175.048 176.600 0.005 0.000 0.895 301 E CA -0.846 55.558 56.400 0.007 0.000 0.753 301 E CB 2.123 31.825 29.700 0.003 0.000 1.216 301 E HN 0.478 nan 8.360 nan 0.000 0.434 302 A N 2.328 125.153 122.820 0.008 0.000 2.365 302 A HA 0.647 4.964 4.320 -0.004 0.000 0.318 302 A C -1.015 176.567 177.584 -0.002 0.000 1.091 302 A CA -0.543 51.496 52.037 0.003 0.000 0.763 302 A CB 1.628 20.633 19.000 0.008 0.000 1.248 302 A HN 0.638 nan 8.150 nan 0.000 0.442 303 E N 1.496 121.688 120.200 -0.013 0.000 2.290 303 E HA 0.455 4.803 4.350 -0.004 0.000 0.274 303 E C -1.493 175.086 176.600 -0.036 0.000 0.889 303 E CA -0.451 55.937 56.400 -0.021 0.000 0.760 303 E CB 1.382 31.070 29.700 -0.020 0.000 1.206 303 E HN 0.582 nan 8.360 nan 0.000 0.419 304 E N 4.277 124.443 120.200 -0.056 0.000 2.234 304 E HA 0.420 4.768 4.350 -0.004 0.000 0.266 304 E C -0.657 175.898 176.600 -0.075 0.000 0.877 304 E CA -0.662 55.693 56.400 -0.075 0.000 0.758 304 E CB 2.074 31.700 29.700 -0.122 0.000 1.170 304 E HN 0.519 nan 8.360 nan 0.000 0.415 305 I N 3.514 124.051 120.570 -0.056 0.000 2.404 305 I HA 0.411 4.579 4.170 -0.004 0.000 0.293 305 I C -0.405 175.684 176.117 -0.045 0.000 0.992 305 I CA -0.650 60.625 61.300 -0.042 0.000 1.149 305 I CB 1.211 39.197 38.000 -0.024 0.000 1.315 305 I HN 0.208 nan 8.210 nan 0.000 0.446 306 L N 4.788 125.985 121.223 -0.044 0.000 2.388 306 L HA 0.493 4.831 4.340 -0.004 0.000 0.264 306 L C -1.042 175.823 176.870 -0.009 0.000 0.998 306 L CA -0.991 53.827 54.840 -0.037 0.000 0.817 306 L CB 2.171 44.191 42.059 -0.065 0.000 1.338 306 L HN 0.427 nan 8.230 nan 0.000 0.414 307 D N 2.068 122.468 120.400 0.000 0.000 2.308 307 D HA 0.475 5.112 4.640 -0.004 0.000 0.251 307 D C -0.222 176.093 176.300 0.025 0.000 1.127 307 D CA 0.130 54.141 54.000 0.018 0.000 0.876 307 D CB 2.067 42.877 40.800 0.017 0.000 1.176 307 D HN 0.299 nan 8.370 nan 0.000 0.446 308 V N -0.649 119.294 119.914 0.047 0.000 3.165 308 V HA 0.659 4.776 4.120 -0.004 0.000 0.309 308 V C -0.264 175.885 176.094 0.091 0.000 1.267 308 V CA -0.837 61.500 62.300 0.062 0.000 1.067 308 V CB 1.946 33.806 31.823 0.063 0.000 1.082 308 V HN 0.365 nan 8.190 nan 0.000 0.451 309 T N 2.634 117.252 114.554 0.106 0.000 2.753 309 T HA 0.679 5.026 4.350 -0.004 0.000 0.297 309 T C -1.348 173.473 174.700 0.203 0.000 0.981 309 T CA 0.158 62.328 62.100 0.115 0.000 0.956 309 T CB -0.005 68.914 68.868 0.084 0.000 0.936 309 T HN 0.939 nan 8.240 nan 0.000 0.463 310 Y N 1.337 121.660 120.300 0.038 0.000 2.436 310 Y HA 0.432 4.980 4.550 -0.004 0.000 0.327 310 Y C -0.006 175.913 175.900 0.031 0.000 1.138 310 Y CA -0.789 57.335 58.100 0.041 0.000 1.042 310 Y CB 1.773 40.258 38.460 0.041 0.000 1.302 310 Y HN 0.490 nan 8.280 nan 0.000 0.439 311 S N 2.462 117.687 115.700 -0.792 0.000 2.733 311 S HA 0.279 4.747 4.470 -0.004 0.000 0.247 311 S C 0.578 174.758 174.600 -0.701 0.000 1.043 311 S CA 0.186 58.046 58.200 -0.567 0.000 1.066 311 S CB 0.433 63.471 63.200 -0.271 0.000 1.045 311 S HN 0.979 nan 8.310 nan 0.000 0.586 312 G N 1.499 109.493 108.800 -1.343 0.000 2.553 312 G HA2 0.602 4.560 3.960 -0.004 0.000 0.278 312 G HA3 0.602 4.560 3.960 -0.004 0.000 0.278 312 G C 0.159 175.000 174.900 -0.098 0.000 1.349 312 G CA -0.110 44.672 45.100 -0.530 0.000 1.037 312 G HN 0.467 nan 8.290 nan 0.000 0.508 313 A N -0.948 121.912 122.820 0.066 0.000 2.406 313 A HA 0.400 4.717 4.320 -0.004 0.000 0.243 313 A C 0.526 178.217 177.584 0.178 0.000 1.082 313 A CA -0.107 51.988 52.037 0.096 0.000 0.786 313 A CB 0.080 19.113 19.000 0.055 0.000 1.029 313 A HN 0.644 nan 8.150 nan 0.000 0.495 314 E N 0.027 120.292 120.200 0.107 0.000 2.390 314 E HA 0.459 4.807 4.350 -0.004 0.000 0.261 314 E C -0.145 176.368 176.600 -0.145 0.000 1.076 314 E CA 0.245 56.646 56.400 0.002 0.000 0.905 314 E CB 0.755 30.502 29.700 0.079 0.000 0.984 314 E HN 0.692 nan 8.360 nan 0.000 0.427 315 M N -0.564 118.791 119.600 -0.408 0.000 2.643 315 M HA 0.472 4.949 4.480 -0.004 0.000 0.276 315 M C -1.446 174.527 176.300 -0.544 0.000 1.200 315 M CA -0.886 54.205 55.300 -0.349 0.000 0.863 315 M CB 2.238 34.738 32.600 -0.166 0.000 1.711 315 M HN 0.329 nan 8.290 nan 0.000 0.492 316 E N 1.344 121.364 120.200 -0.300 0.000 2.256 316 E HA 0.859 5.207 4.350 -0.004 0.000 0.267 316 E C -2.021 174.522 176.600 -0.095 0.000 0.892 316 E CA -0.969 55.329 56.400 -0.170 0.000 0.775 316 E CB 2.930 32.645 29.700 0.026 0.000 1.207 316 E HN 0.750 nan 8.360 nan 0.000 0.420 317 I N 1.961 122.494 120.570 -0.063 0.000 2.787 317 I HA 0.546 4.713 4.170 -0.004 0.000 0.294 317 I C -0.979 175.041 176.117 -0.162 0.000 1.365 317 I CA -0.519 60.698 61.300 -0.138 0.000 1.029 317 I CB 1.860 39.775 38.000 -0.142 0.000 1.313 317 I HN 0.642 nan 8.210 nan 0.000 0.431 318 G N 5.109 113.729 108.800 -0.301 0.000 2.410 318 G HA2 0.742 4.699 3.960 -0.004 0.000 0.330 318 G HA3 0.742 4.699 3.960 -0.004 0.000 0.330 318 G C -1.691 172.906 174.900 -0.504 0.000 1.142 318 G CA -0.259 44.703 45.100 -0.230 0.000 0.902 318 G HN 0.387 nan 8.290 nan 0.000 0.491 319 F N -0.496 119.471 119.950 0.028 0.000 2.645 319 F HA 0.357 4.881 4.527 -0.004 0.000 0.310 319 F C -0.072 175.708 175.800 -0.035 0.000 1.102 319 F CA -1.252 56.753 58.000 0.009 0.000 0.952 319 F CB 2.178 41.171 39.000 -0.012 0.000 1.326 319 F HN 0.384 nan 8.300 nan 0.000 0.456 320 N N 1.502 120.301 118.700 0.165 0.000 2.405 320 N HA 0.036 4.774 4.740 -0.004 0.000 0.260 320 N C 0.691 176.151 175.510 -0.084 0.000 1.152 320 N CA 0.316 53.305 53.050 -0.102 0.000 0.948 320 N CB 1.539 39.707 38.487 -0.531 0.000 1.111 320 N HN 0.634 nan 8.380 nan 0.000 0.485 321 V N 3.698 123.571 119.914 -0.069 0.000 2.594 321 V HA -0.171 3.947 4.120 -0.004 0.000 0.253 321 V C 1.815 177.823 176.094 -0.144 0.000 1.069 321 V CA 1.877 64.111 62.300 -0.110 0.000 1.082 321 V CB -0.344 31.479 31.823 0.000 0.000 0.680 321 V HN 0.728 nan 8.190 nan 0.000 0.469 322 S N -0.670 114.947 115.700 -0.139 0.000 2.383 322 S HA -0.136 4.332 4.470 -0.004 0.000 0.227 322 S C 1.747 176.360 174.600 0.023 0.000 1.026 322 S CA 1.473 59.622 58.200 -0.085 0.000 0.981 322 S CB -0.381 62.765 63.200 -0.091 0.000 0.818 322 S HN 0.729 nan 8.310 nan 0.000 0.472 323 Y N 1.437 121.710 120.300 -0.045 0.000 2.224 323 Y HA -0.028 4.518 4.550 -0.006 0.000 0.289 323 Y C 2.497 178.310 175.900 -0.145 0.000 1.146 323 Y CA -0.388 57.700 58.100 -0.022 0.000 1.182 323 Y CB -1.286 37.195 38.460 0.035 0.000 0.983 323 Y HN 0.065 nan 8.280 nan 0.000 0.524 324 V N -0.190 119.650 119.914 -0.123 0.000 2.358 324 V HA -0.258 3.859 4.120 -0.004 0.000 0.246 324 V C 2.417 178.298 176.094 -0.355 0.000 1.047 324 V CA 1.379 63.446 62.300 -0.389 0.000 1.035 324 V CB -0.840 30.508 31.823 -0.792 0.000 0.658 324 V HN 0.308 nan 8.190 nan 0.000 0.452 325 L N -0.209 120.844 121.223 -0.283 0.000 2.083 325 L HA -0.181 4.156 4.340 -0.004 0.000 0.209 325 L C 2.392 179.104 176.870 -0.262 0.000 1.083 325 L CA 1.461 56.171 54.840 -0.216 0.000 0.752 325 L CB -0.717 41.263 42.059 -0.131 0.000 0.899 325 L HN 0.335 nan 8.230 nan 0.000 0.433 326 D N -0.325 119.913 120.400 -0.269 0.000 2.123 326 D HA -0.166 4.471 4.640 -0.004 0.000 0.196 326 D C 2.305 178.096 176.300 -0.848 0.000 0.992 326 D CA 1.200 54.885 54.000 -0.525 0.000 0.833 326 D CB -0.203 40.374 40.800 -0.371 0.000 0.954 326 D HN 0.104 nan 8.370 nan 0.000 0.455 327 V N 0.971 120.547 119.914 -0.564 0.000 2.358 327 V HA -0.192 3.926 4.120 -0.004 0.000 0.246 327 V C 2.613 178.379 176.094 -0.547 0.000 1.047 327 V CA 1.068 62.985 62.300 -0.638 0.000 1.035 327 V CB -0.418 31.147 31.823 -0.430 0.000 0.658 327 V HN 0.204 nan 8.190 nan 0.000 0.452 328 L N -0.085 120.920 121.223 -0.363 0.000 2.141 328 L HA -0.174 4.164 4.340 -0.004 0.000 0.209 328 L C 2.177 178.910 176.870 -0.228 0.000 1.094 328 L CA 1.810 56.507 54.840 -0.239 0.000 0.763 328 L CB -0.781 41.193 42.059 -0.142 0.000 0.908 328 L HN 0.431 nan 8.230 nan 0.000 0.437 329 N N -0.117 118.415 118.700 -0.281 0.000 2.244 329 N HA -0.105 4.633 4.740 -0.004 0.000 0.183 329 N C 1.885 177.247 175.510 -0.248 0.000 1.016 329 N CA 0.919 53.827 53.050 -0.237 0.000 0.866 329 N CB -0.065 38.273 38.487 -0.248 0.000 0.980 329 N HN 0.293 nan 8.380 nan 0.000 0.430 330 A N 0.590 123.186 122.820 -0.373 0.000 2.016 330 A HA 0.078 4.396 4.320 -0.004 0.000 0.217 330 A C 0.798 178.309 177.584 -0.121 0.000 1.162 330 A CA 0.469 52.360 52.037 -0.243 0.000 0.662 330 A CB -0.134 18.705 19.000 -0.269 0.000 0.812 330 A HN 0.146 nan 8.150 nan 0.000 0.450 331 L N 1.412 122.528 121.223 -0.177 0.000 2.312 331 L HA 0.151 4.489 4.340 -0.004 0.000 0.287 331 L C 0.204 177.043 176.870 -0.052 0.000 1.091 331 L CA -0.377 54.420 54.840 -0.073 0.000 0.846 331 L CB 0.684 42.689 42.059 -0.089 0.000 1.219 331 L HN 0.350 nan 8.230 nan 0.000 0.439 332 K N 3.128 123.516 120.400 -0.020 0.000 2.333 332 K HA 0.387 4.704 4.320 -0.004 0.000 0.241 332 K C -0.393 176.204 176.600 -0.006 0.000 1.193 332 K CA -0.583 55.693 56.287 -0.018 0.000 1.142 332 K CB 0.074 32.568 32.500 -0.010 0.000 1.731 332 K HN 0.530 nan 8.250 nan 0.000 0.344 333 C N -1.938 117.357 119.300 -0.008 0.000 3.259 333 C HA 0.411 4.868 4.460 -0.004 0.000 0.328 333 C C 1.374 176.363 174.990 -0.001 0.000 1.425 333 C CA -0.875 58.143 59.018 0.000 0.000 1.465 333 C CB 1.701 29.446 27.740 0.009 0.000 1.890 333 C HN 0.793 nan 8.230 nan 0.000 0.450 334 E N 0.705 120.907 120.200 0.004 0.000 2.086 334 E HA 0.048 4.395 4.350 -0.004 0.000 0.190 334 E C -0.100 176.504 176.600 0.007 0.000 0.975 334 E CA 0.861 57.263 56.400 0.004 0.000 0.813 334 E CB 0.147 29.850 29.700 0.006 0.000 0.768 334 E HN 0.768 nan 8.360 nan 0.000 0.457 335 N N -0.545 118.160 118.700 0.010 0.000 2.229 335 N HA 0.297 5.035 4.740 -0.004 0.000 0.298 335 N C -1.275 174.244 175.510 0.015 0.000 1.114 335 N CA -0.673 52.385 53.050 0.014 0.000 0.776 335 N CB 2.665 41.162 38.487 0.017 0.000 1.501 335 N HN -0.096 nan 8.380 nan 0.000 0.474 336 V N -1.425 118.500 119.914 0.018 0.000 2.960 336 V HA 0.684 4.801 4.120 -0.004 0.000 0.315 336 V C -0.482 175.627 176.094 0.024 0.000 1.087 336 V CA -0.971 61.340 62.300 0.019 0.000 0.982 336 V CB 1.975 33.805 31.823 0.012 0.000 1.039 336 V HN 0.711 nan 8.190 nan 0.000 0.437 337 R N 3.113 123.625 120.500 0.019 0.000 2.480 337 R HA 0.749 5.087 4.340 -0.004 0.000 0.306 337 R C -1.100 175.209 176.300 0.015 0.000 0.958 337 R CA -0.706 55.400 56.100 0.011 0.000 0.861 337 R CB 1.820 32.100 30.300 -0.034 0.000 1.171 337 R HN 0.941 nan 8.270 nan 0.000 0.445 338 M N 5.566 125.190 119.600 0.040 0.000 2.294 338 M HA 0.389 4.867 4.480 -0.004 0.000 0.335 338 M C -0.864 175.497 176.300 0.102 0.000 1.079 338 M CA -0.572 54.760 55.300 0.053 0.000 0.982 338 M CB 2.251 34.881 32.600 0.049 0.000 1.651 338 M HN 0.437 nan 8.290 nan 0.000 0.437 339 M N 4.809 124.478 119.600 0.115 0.000 2.125 339 M HA 0.534 5.011 4.480 -0.004 0.000 0.321 339 M C -1.295 175.122 176.300 0.196 0.000 0.983 339 M CA -0.532 54.905 55.300 0.227 0.000 0.934 339 M CB 1.205 33.900 32.600 0.157 0.000 1.542 339 M HN 0.479 nan 8.290 nan 0.000 0.424 340 L N 1.391 122.734 121.223 0.200 0.000 2.303 340 L HA 0.729 5.067 4.340 -0.004 0.000 0.266 340 L C 0.672 177.608 176.870 0.111 0.000 1.011 340 L CA -0.225 54.701 54.840 0.142 0.000 0.818 340 L CB 2.004 44.127 42.059 0.106 0.000 1.326 340 L HN 0.653 nan 8.230 nan 0.000 0.435 341 T N -1.344 113.259 114.554 0.081 0.000 3.272 341 T HA 0.275 4.623 4.350 -0.004 0.000 0.247 341 T C -0.848 173.871 174.700 0.032 0.000 0.990 341 T CA 0.464 62.596 62.100 0.053 0.000 1.213 341 T CB 0.503 69.400 68.868 0.048 0.000 1.124 341 T HN 0.835 nan 8.240 nan 0.000 0.401 342 D N -0.731 119.682 120.400 0.022 0.000 2.779 342 D HA 0.356 4.993 4.640 -0.004 0.000 0.331 342 D C 0.309 176.595 176.300 -0.024 0.000 1.331 342 D CA -0.539 53.459 54.000 -0.004 0.000 0.866 342 D CB 0.259 41.056 40.800 -0.005 0.000 1.409 342 D HN -0.103 nan 8.370 nan 0.000 0.486 343 S N -1.088 114.584 115.700 -0.046 0.000 2.442 343 S HA -0.047 4.420 4.470 -0.004 0.000 0.236 343 S C 1.636 176.182 174.600 -0.090 0.000 1.007 343 S CA 1.068 59.220 58.200 -0.079 0.000 0.965 343 S CB -0.466 62.692 63.200 -0.069 0.000 0.773 343 S HN 0.653 nan 8.310 nan 0.000 0.504 344 V N -2.034 117.847 119.914 -0.054 0.000 3.319 344 V HA 0.423 4.540 4.120 -0.004 0.000 0.317 344 V C 0.145 176.224 176.094 -0.024 0.000 1.411 344 V CA -0.435 61.837 62.300 -0.047 0.000 1.112 344 V CB -0.021 31.784 31.823 -0.030 0.000 1.031 344 V HN 0.147 nan 8.190 nan 0.000 0.448 345 S N 1.331 117.024 115.700 -0.012 0.000 2.607 345 S HA 0.666 5.133 4.470 -0.004 0.000 0.303 345 S C 0.278 174.913 174.600 0.059 0.000 1.086 345 S CA -0.020 58.193 58.200 0.023 0.000 0.995 345 S CB 1.863 65.081 63.200 0.030 0.000 1.084 345 S HN 0.797 nan 8.310 nan 0.000 0.507 346 S N 0.578 116.330 115.700 0.087 0.000 2.576 346 S HA 0.416 4.883 4.470 -0.004 0.000 0.272 346 S C -0.057 174.652 174.600 0.181 0.000 1.352 346 S CA -0.594 57.694 58.200 0.148 0.000 1.021 346 S CB 0.607 63.877 63.200 0.116 0.000 0.887 346 S HN 0.628 nan 8.310 nan 0.000 0.542 347 V N 1.451 121.514 119.914 0.248 0.000 2.715 347 V HA 0.545 4.663 4.120 -0.004 0.000 0.310 347 V C -0.662 175.509 176.094 0.129 0.000 1.054 347 V CA -0.791 61.633 62.300 0.207 0.000 0.928 347 V CB 1.769 33.750 31.823 0.263 0.000 1.007 347 V HN 1.075 nan 8.190 nan 0.000 0.437 348 Q N 4.952 124.816 119.800 0.105 0.000 2.293 348 Q HA 0.674 5.011 4.340 -0.004 0.000 0.261 348 Q C -1.506 174.539 176.000 0.074 0.000 0.960 348 Q CA -0.578 55.277 55.803 0.087 0.000 0.882 348 Q CB 1.716 30.498 28.738 0.074 0.000 1.275 348 Q HN 0.792 nan 8.270 nan 0.000 0.445 349 I N 3.460 124.091 120.570 0.103 0.000 2.509 349 I HA 0.452 4.620 4.170 -0.004 0.000 0.293 349 I C -0.620 175.605 176.117 0.179 0.000 1.020 349 I CA -0.684 60.675 61.300 0.098 0.000 1.088 349 I CB 2.013 40.042 38.000 0.049 0.000 1.267 349 I HN 0.735 nan 8.210 nan 0.000 0.430 350 E N 2.935 123.203 120.200 0.114 0.000 2.449 350 E HA 0.311 4.658 4.350 -0.004 0.000 0.278 350 E C -1.690 174.957 176.600 0.078 0.000 0.992 350 E CA -0.994 55.482 56.400 0.127 0.000 0.807 350 E CB 1.712 31.447 29.700 0.058 0.000 1.350 350 E HN 0.380 nan 8.360 nan 0.000 0.462 351 D N 0.276 120.724 120.400 0.080 0.000 2.425 351 D HA 0.106 4.743 4.640 -0.004 0.000 0.247 351 D C 0.683 176.998 176.300 0.025 0.000 1.147 351 D CA 0.436 54.464 54.000 0.046 0.000 0.879 351 D CB 1.599 42.427 40.800 0.048 0.000 1.179 351 D HN 0.577 nan 8.370 nan 0.000 0.456 352 A N 3.661 126.491 122.820 0.017 0.000 2.070 352 A HA 0.033 4.350 4.320 -0.004 0.000 0.220 352 A C 1.771 179.359 177.584 0.007 0.000 1.159 352 A CA 1.597 53.639 52.037 0.008 0.000 0.656 352 A CB -0.180 18.828 19.000 0.013 0.000 0.800 352 A HN 0.608 nan 8.150 nan 0.000 0.453 353 A N -1.556 121.271 122.820 0.011 0.000 2.348 353 A HA 0.531 4.849 4.320 -0.004 0.000 0.224 353 A C 0.726 178.316 177.584 0.010 0.000 1.227 353 A CA 0.756 52.799 52.037 0.010 0.000 0.885 353 A CB -0.126 18.881 19.000 0.011 0.000 0.933 353 A HN 0.713 nan 8.150 nan 0.000 0.506 354 S N -1.092 114.615 115.700 0.011 0.000 2.543 354 S HA 0.338 4.805 4.470 -0.004 0.000 0.273 354 S C -0.542 174.063 174.600 0.007 0.000 1.152 354 S CA -0.451 57.754 58.200 0.009 0.000 0.910 354 S CB 1.156 64.363 63.200 0.012 0.000 1.105 354 S HN 0.301 nan 8.310 nan 0.000 0.465 355 Q N 2.136 121.936 119.800 -0.001 0.000 2.246 355 Q HA 0.214 4.552 4.340 -0.004 0.000 0.202 355 Q C 1.316 177.303 176.000 -0.021 0.000 0.883 355 Q CA -0.097 55.702 55.803 -0.007 0.000 0.952 355 Q CB 0.265 29.001 28.738 -0.004 0.000 1.078 355 Q HN 0.671 nan 8.270 nan 0.000 0.493 356 S N 0.862 116.550 115.700 -0.020 0.000 2.370 356 S HA -0.095 4.372 4.470 -0.004 0.000 0.226 356 S C 0.824 175.377 174.600 -0.079 0.000 1.033 356 S CA 1.113 59.289 58.200 -0.040 0.000 1.011 356 S CB 0.094 63.281 63.200 -0.022 0.000 0.852 356 S HN 0.498 nan 8.310 nan 0.000 0.457 357 A N -0.141 122.640 122.820 -0.066 0.000 2.380 357 A HA 0.855 5.172 4.320 -0.004 0.000 0.315 357 A C -0.744 176.719 177.584 -0.200 0.000 1.101 357 A CA -0.344 51.596 52.037 -0.162 0.000 0.771 357 A CB 1.588 20.549 19.000 -0.066 0.000 1.287 357 A HN 0.446 nan 8.150 nan 0.000 0.436 358 A N 0.577 123.137 122.820 -0.434 0.000 2.486 358 A HA 0.756 5.074 4.320 -0.004 0.000 0.300 358 A C -1.798 175.407 177.584 -0.631 0.000 1.048 358 A CA -0.376 51.466 52.037 -0.325 0.000 0.696 358 A CB 0.917 19.841 19.000 -0.127 0.000 1.278 358 A HN 0.834 nan 8.150 nan 0.000 0.405 359 Y N 0.567 120.875 120.300 0.014 0.000 2.391 359 Y HA 0.562 5.110 4.550 -0.004 0.000 0.341 359 Y C -0.148 175.761 175.900 0.015 0.000 0.965 359 Y CA -0.867 57.245 58.100 0.019 0.000 1.067 359 Y CB 2.402 40.894 38.460 0.052 0.000 1.199 359 Y HN 0.411 nan 8.280 nan 0.000 0.450 360 V N 4.498 124.481 119.914 0.115 0.000 2.448 360 V HA 0.592 4.710 4.120 -0.004 0.000 0.295 360 V C -0.742 175.408 176.094 0.094 0.000 1.025 360 V CA -0.831 61.524 62.300 0.092 0.000 0.859 360 V CB 1.624 33.482 31.823 0.060 0.000 0.988 360 V HN 0.547 nan 8.190 nan 0.000 0.431 361 V N 5.595 125.582 119.914 0.121 0.000 2.588 361 V HA 0.495 4.612 4.120 -0.004 0.000 0.304 361 V C -0.100 176.181 176.094 0.311 0.000 1.042 361 V CA -0.624 61.773 62.300 0.162 0.000 0.877 361 V CB 1.821 33.694 31.823 0.083 0.000 0.996 361 V HN 0.852 nan 8.190 nan 0.000 0.425 362 M N 8.618 128.383 119.600 0.276 0.000 2.235 362 M HA 0.509 4.986 4.480 -0.004 0.000 0.351 362 M C -2.299 174.164 176.300 0.272 0.000 1.178 362 M CA -1.823 53.623 55.300 0.243 0.000 1.143 362 M CB 1.150 33.857 32.600 0.177 0.000 1.530 362 M HN 0.420 nan 8.290 nan 0.000 0.461 363 P HA 0.378 nan 4.420 nan 0.000 0.279 363 P C -1.422 175.784 177.300 -0.156 0.000 1.276 363 P CA -0.534 62.357 63.100 -0.348 0.000 0.801 363 P CB 0.745 32.081 31.700 -0.607 0.000 1.127 364 M N -1.807 117.666 119.600 -0.212 0.000 2.644 364 M HA 0.693 5.170 4.480 -0.004 0.000 0.304 364 M C -0.355 175.865 176.300 -0.134 0.000 1.215 364 M CA -1.249 53.983 55.300 -0.113 0.000 0.871 364 M CB 2.387 34.947 32.600 -0.067 0.000 1.740 364 M HN -0.055 nan 8.290 nan 0.000 0.464 365 R N 2.118 122.553 120.500 -0.107 0.000 2.202 365 R HA 0.575 4.912 4.340 -0.004 0.000 0.334 365 R C -1.377 174.860 176.300 -0.105 0.000 1.036 365 R CA -0.258 55.781 56.100 -0.101 0.000 0.878 365 R CB 0.293 30.541 30.300 -0.085 0.000 1.067 365 R HN 0.726 nan 8.270 nan 0.000 0.457 366 L N 0.000 121.172 121.223 -0.085 0.000 2.949 366 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 366 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 366 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502