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 2xur_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 VRYYLNCMLF 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 VMPM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.335 176.300 0.059 0.000 1.140 1 M CA 0.000 55.344 55.300 0.073 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 K N 5.204 125.670 120.400 0.110 0.000 2.525 2 K HA 0.772 5.091 4.320 -0.002 0.000 0.254 2 K C -2.252 174.469 176.600 0.201 0.000 0.934 2 K CA -0.464 55.855 56.287 0.053 0.000 0.802 2 K CB 1.946 34.464 32.500 0.029 0.000 1.295 2 K HN 0.575 nan 8.250 nan 0.000 0.433 3 F N -1.071 118.927 119.950 0.080 0.000 2.668 3 F HA 0.617 5.143 4.527 -0.002 0.000 0.309 3 F C -1.553 174.301 175.800 0.091 0.000 1.117 3 F CA -0.774 57.286 58.000 0.100 0.000 0.951 3 F CB 2.198 41.243 39.000 0.075 0.000 1.323 3 F HN 0.244 nan 8.300 nan 0.000 0.451 4 T N 2.498 117.254 114.554 0.337 0.000 2.937 4 T HA 0.631 4.980 4.350 -0.002 0.000 0.297 4 T C -1.174 173.694 174.700 0.279 0.000 0.991 4 T CA -0.665 61.569 62.100 0.223 0.000 0.990 4 T CB 1.399 70.342 68.868 0.125 0.000 0.991 4 T HN 1.055 nan 8.240 nan 0.000 0.440 5 V N 0.690 120.775 119.914 0.285 0.000 2.841 5 V HA 0.687 4.806 4.120 -0.002 0.000 0.310 5 V C -0.244 175.932 176.094 0.137 0.000 1.090 5 V CA -1.337 61.101 62.300 0.230 0.000 0.930 5 V CB 1.894 33.876 31.823 0.264 0.000 1.014 5 V HN 0.900 nan 8.190 nan 0.000 0.425 6 E N 3.114 123.352 120.200 0.064 0.000 2.414 6 E HA 0.122 4.471 4.350 -0.002 0.000 0.263 6 E C 1.273 177.839 176.600 -0.056 0.000 1.000 6 E CA 0.175 56.540 56.400 -0.059 0.000 0.914 6 E CB 0.887 30.437 29.700 -0.250 0.000 0.948 6 E HN 0.773 nan 8.360 nan 0.000 0.444 7 R N 3.173 123.643 120.500 -0.051 0.000 2.134 7 R HA -0.275 4.063 4.340 -0.002 0.000 0.248 7 R C 1.262 177.525 176.300 -0.060 0.000 1.143 7 R CA 2.362 58.432 56.100 -0.051 0.000 0.957 7 R CB -0.041 30.221 30.300 -0.063 0.000 0.867 7 R HN 0.616 nan 8.270 nan 0.000 0.441 8 E N -0.560 119.573 120.200 -0.112 0.000 2.209 8 E HA -0.165 4.183 4.350 -0.002 0.000 0.196 8 E C 1.569 178.176 176.600 0.012 0.000 0.993 8 E CA 1.593 57.938 56.400 -0.092 0.000 0.819 8 E CB -0.171 29.433 29.700 -0.159 0.000 0.745 8 E HN 0.678 nan 8.360 nan 0.000 0.477 9 H N -1.669 117.404 119.070 0.004 0.000 2.544 9 H HA 0.115 4.670 4.556 -0.002 0.000 0.269 9 H C 1.437 176.762 175.328 -0.004 0.000 0.970 9 H CA 0.042 56.091 56.048 0.002 0.000 1.219 9 H CB 0.463 30.229 29.762 0.007 0.000 1.421 9 H HN 0.027 nan 8.280 nan 0.000 0.555 10 L N 0.054 121.338 121.223 0.102 0.000 2.408 10 L HA 0.044 4.383 4.340 -0.002 0.000 0.215 10 L C 1.770 178.651 176.870 0.018 0.000 1.081 10 L CA 0.706 55.577 54.840 0.051 0.000 0.840 10 L CB -0.064 42.026 42.059 0.052 0.000 1.002 10 L HN 0.148 nan 8.230 nan 0.000 0.468 11 L N 0.111 121.344 121.223 0.016 0.000 2.005 11 L HA -0.172 4.167 4.340 -0.002 0.000 0.207 11 L C 2.570 179.484 176.870 0.073 0.000 1.072 11 L CA 2.214 57.075 54.840 0.035 0.000 0.744 11 L CB -0.701 41.360 42.059 0.004 0.000 0.895 11 L HN 0.329 nan 8.230 nan 0.000 0.433 12 K N -0.293 120.124 120.400 0.028 0.000 2.057 12 K HA -0.084 4.234 4.320 -0.002 0.000 0.207 12 K C -0.690 175.859 176.600 -0.085 0.000 1.049 12 K CA 1.569 57.841 56.287 -0.024 0.000 0.931 12 K CB -1.386 31.094 32.500 -0.032 0.000 0.714 12 K HN 0.225 nan 8.250 nan 0.000 0.440 13 P HA -0.158 nan 4.420 nan 0.000 0.215 13 P C 1.239 178.500 177.300 -0.065 0.000 1.153 13 P CA 0.867 63.930 63.100 -0.062 0.000 0.853 13 P CB 0.000 31.700 31.700 -0.001 0.000 0.788 14 L N -0.043 121.166 121.223 -0.022 0.000 2.042 14 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 14 L C 2.573 179.342 176.870 -0.168 0.000 1.076 14 L CA 1.886 56.721 54.840 -0.009 0.000 0.749 14 L CB -1.681 40.418 42.059 0.067 0.000 0.893 14 L HN -0.004 nan 8.230 nan 0.000 0.432 15 Q N -1.246 118.419 119.800 -0.225 0.000 2.050 15 Q HA -0.254 4.084 4.340 -0.002 0.000 0.202 15 Q C 2.130 177.882 176.000 -0.413 0.000 0.980 15 Q CA 1.910 57.396 55.803 -0.528 0.000 0.840 15 Q CB -0.049 28.530 28.738 -0.266 0.000 0.898 15 Q HN 0.631 nan 8.270 nan 0.000 0.424 16 Q N -0.525 119.063 119.800 -0.353 0.000 2.030 16 Q HA -0.157 4.182 4.340 -0.002 0.000 0.204 16 Q C 2.205 178.023 176.000 -0.304 0.000 0.986 16 Q CA 1.956 57.460 55.803 -0.497 0.000 0.843 16 Q CB -0.032 28.159 28.738 -0.911 0.000 0.904 16 Q HN 0.272 nan 8.270 nan 0.000 0.420 17 V N 0.989 120.824 119.914 -0.132 0.000 2.453 17 V HA -0.202 3.916 4.120 -0.002 0.000 0.247 17 V C 2.376 178.484 176.094 0.023 0.000 1.048 17 V CA 1.867 64.212 62.300 0.076 0.000 1.049 17 V CB -0.525 31.383 31.823 0.142 0.000 0.672 17 V HN 0.449 nan 8.190 nan 0.000 0.457 18 S N 0.552 116.203 115.700 -0.082 0.000 2.425 18 S HA 0.017 4.486 4.470 -0.002 0.000 0.225 18 S C 2.165 176.685 174.600 -0.134 0.000 1.024 18 S CA 0.854 59.001 58.200 -0.088 0.000 0.951 18 S CB -0.656 62.476 63.200 -0.114 0.000 0.796 18 S HN 0.500 nan 8.310 nan 0.000 0.498 19 G N 3.745 112.409 108.800 -0.227 0.000 2.732 19 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.222 19 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.222 19 G C -0.851 173.993 174.900 -0.094 0.000 1.203 19 G CA 1.326 46.307 45.100 -0.197 0.000 0.780 19 G HN 0.645 nan 8.290 nan 0.000 0.621 20 P HA 0.288 nan 4.420 nan 0.000 0.246 20 P C -0.764 176.553 177.300 0.028 0.000 1.686 20 P CA -0.025 63.074 63.100 -0.001 0.000 0.867 20 P CB -0.075 31.645 31.700 0.035 0.000 1.733 21 L N 0.312 121.544 121.223 0.015 0.000 2.318 21 L HA 0.553 4.892 4.340 -0.002 0.000 0.277 21 L C 1.146 178.030 176.870 0.025 0.000 1.008 21 L CA 0.216 55.075 54.840 0.032 0.000 0.846 21 L CB 1.504 43.586 42.059 0.038 0.000 1.220 21 L HN 0.073 nan 8.230 nan 0.000 0.423 22 G N 1.641 110.458 108.800 0.028 0.000 2.604 22 G HA2 0.137 4.096 3.960 -0.002 0.000 0.202 22 G HA3 0.137 4.096 3.960 -0.002 0.000 0.202 22 G C 0.624 175.538 174.900 0.023 0.000 1.212 22 G CA 0.322 45.436 45.100 0.023 0.000 0.627 22 G HN 0.614 nan 8.290 nan 0.000 0.850 23 G N 1.307 110.121 108.800 0.023 0.000 2.588 23 G HA2 0.428 4.387 3.960 -0.002 0.000 0.297 23 G HA3 0.428 4.387 3.960 -0.002 0.000 0.297 23 G C 0.298 175.207 174.900 0.015 0.000 0.874 23 G CA 0.504 45.615 45.100 0.019 0.000 1.607 23 G HN 0.970 nan 8.290 nan 0.000 0.486 24 R N 2.745 123.254 120.500 0.015 0.000 1.372 24 R HA -0.095 4.244 4.340 -0.002 0.000 0.416 24 R C -2.813 173.497 176.300 0.017 0.000 1.264 24 R CA 0.171 56.278 56.100 0.013 0.000 0.821 24 R CB -1.091 29.212 30.300 0.005 0.000 2.770 24 R HN 0.411 nan 8.270 nan 0.000 0.503 25 P HA 0.152 nan 4.420 nan 0.000 0.266 25 P C 0.902 178.213 177.300 0.019 0.000 1.561 25 P CA 0.368 63.483 63.100 0.025 0.000 1.089 25 P CB 0.846 32.565 31.700 0.032 0.000 1.534 26 T N -0.958 113.604 114.554 0.013 0.000 2.720 26 T HA -0.126 4.222 4.350 -0.002 0.000 0.268 26 T C 0.914 175.619 174.700 0.007 0.000 1.037 26 T CA 0.506 62.611 62.100 0.009 0.000 1.144 26 T CB -0.661 68.210 68.868 0.006 0.000 0.864 26 T HN 0.037 nan 8.240 nan 0.000 0.444 27 L N 4.067 125.291 121.223 0.002 0.000 2.334 27 L HA 0.356 4.694 4.340 -0.002 0.000 0.286 27 L C -1.943 174.932 176.870 0.008 0.000 1.108 27 L CA -2.640 52.199 54.840 -0.003 0.000 0.875 27 L CB 0.919 42.966 42.059 -0.019 0.000 1.246 27 L HN -0.137 nan 8.230 nan 0.000 0.439 28 P HA -0.177 nan 4.420 nan 0.000 0.216 28 P C 1.772 179.102 177.300 0.051 0.000 1.150 28 P CA 1.342 64.462 63.100 0.034 0.000 0.843 28 P CB 0.199 31.920 31.700 0.035 0.000 0.787 29 I N -1.462 119.137 120.570 0.047 0.000 2.567 29 I HA -0.204 3.965 4.170 -0.002 0.000 0.257 29 I C 1.415 177.588 176.117 0.094 0.000 1.184 29 I CA 0.898 62.251 61.300 0.088 0.000 1.451 29 I CB -0.143 37.910 38.000 0.088 0.000 1.089 29 I HN -0.141 nan 8.210 nan 0.000 0.441 30 L N 0.409 121.648 121.223 0.026 0.000 2.291 30 L HA -0.014 4.325 4.340 -0.002 0.000 0.214 30 L C 2.309 179.230 176.870 0.084 0.000 1.120 30 L CA 1.527 56.379 54.840 0.020 0.000 0.799 30 L CB -1.423 40.625 42.059 -0.018 0.000 0.925 30 L HN 0.260 nan 8.230 nan 0.000 0.446 31 G N -1.740 107.113 108.800 0.089 0.000 2.985 31 G HA2 -0.057 3.901 3.960 -0.002 0.000 0.209 31 G HA3 -0.057 3.901 3.960 -0.002 0.000 0.209 31 G C 0.543 175.520 174.900 0.127 0.000 1.165 31 G CA -0.123 45.035 45.100 0.097 0.000 0.776 31 G HN 0.289 nan 8.290 nan 0.000 0.541 32 N N -0.207 118.597 118.700 0.173 0.000 2.430 32 N HA 0.534 5.273 4.740 -0.002 0.000 0.298 32 N C -0.589 175.051 175.510 0.217 0.000 1.130 32 N CA -0.539 52.619 53.050 0.179 0.000 0.894 32 N CB 1.867 40.455 38.487 0.169 0.000 1.209 32 N HN -0.093 nan 8.380 nan 0.000 0.503 33 L N 1.351 122.641 121.223 0.113 0.000 2.312 33 L HA 0.391 4.730 4.340 -0.002 0.000 0.281 33 L C -0.207 176.539 176.870 -0.206 0.000 1.070 33 L CA -1.040 53.807 54.840 0.013 0.000 0.805 33 L CB 0.886 42.998 42.059 0.089 0.000 1.174 33 L HN 0.265 nan 8.230 nan 0.000 0.434 34 L N 4.601 125.492 121.223 -0.554 0.000 2.315 34 L HA 0.316 4.655 4.340 -0.002 0.000 0.283 34 L C -0.729 175.971 176.870 -0.283 0.000 1.089 34 L CA 0.083 54.541 54.840 -0.635 0.000 0.833 34 L CB 0.493 41.847 42.059 -1.174 0.000 1.170 34 L HN 0.304 nan 8.230 nan 0.000 0.442 35 L N 5.702 126.825 121.223 -0.166 0.000 2.282 35 L HA 0.523 4.862 4.340 -0.002 0.000 0.288 35 L C -0.247 176.584 176.870 -0.065 0.000 1.033 35 L CA -0.009 54.786 54.840 -0.075 0.000 0.807 35 L CB 1.369 43.435 42.059 0.012 0.000 1.209 35 L HN 0.661 nan 8.230 nan 0.000 0.423 36 Q N 2.819 122.578 119.800 -0.069 0.000 2.310 36 Q HA 0.539 4.877 4.340 -0.002 0.000 0.270 36 Q C -1.098 174.873 176.000 -0.048 0.000 1.025 36 Q CA -0.663 55.113 55.803 -0.045 0.000 0.772 36 Q CB 2.927 31.633 28.738 -0.053 0.000 1.253 36 Q HN 0.302 nan 8.270 nan 0.000 0.450 37 V N 1.943 121.857 119.914 0.000 0.000 2.348 37 V HA 0.758 4.877 4.120 -0.002 0.000 0.270 37 V C -0.285 175.822 176.094 0.023 0.000 1.037 37 V CA -0.270 62.032 62.300 0.003 0.000 0.872 37 V CB 0.736 32.619 31.823 0.101 0.000 1.002 37 V HN 0.828 nan 8.190 nan 0.000 0.464 38 A N 3.713 126.529 122.820 -0.006 0.000 2.517 38 A HA 0.753 5.071 4.320 -0.002 0.000 0.297 38 A C -0.421 177.163 177.584 0.001 0.000 1.050 38 A CA -0.534 51.509 52.037 0.010 0.000 0.694 38 A CB 1.233 20.231 19.000 -0.003 0.000 1.277 38 A HN 0.762 nan 8.150 nan 0.000 0.400 39 D N 0.538 120.956 120.400 0.030 0.000 3.301 39 D HA -0.205 4.433 4.640 -0.002 0.000 0.217 39 D C 0.977 177.319 176.300 0.072 0.000 1.548 39 D CA 2.126 56.150 54.000 0.041 0.000 1.118 39 D CB -0.946 39.857 40.800 0.004 0.000 0.684 39 D HN 1.391 nan 8.370 nan 0.000 0.821 40 G N -0.456 108.358 108.800 0.023 0.000 3.782 40 G HA2 0.472 4.431 3.960 -0.002 0.000 0.288 40 G HA3 0.472 4.431 3.960 -0.002 0.000 0.288 40 G C -0.469 174.298 174.900 -0.222 0.000 1.300 40 G CA 0.273 45.307 45.100 -0.110 0.000 1.261 40 G HN 0.311 nan 8.290 nan 0.000 0.591 41 T N 0.406 114.850 114.554 -0.184 0.000 2.876 41 T HA 0.451 4.800 4.350 -0.002 0.000 0.289 41 T C -1.088 173.497 174.700 -0.192 0.000 1.014 41 T CA -0.515 61.485 62.100 -0.166 0.000 0.986 41 T CB 2.435 71.244 68.868 -0.098 0.000 1.021 41 T HN 0.113 nan 8.240 nan 0.000 0.458 42 L N 2.749 123.833 121.223 -0.231 0.000 2.272 42 L HA 0.682 5.021 4.340 -0.002 0.000 0.289 42 L C -0.348 176.414 176.870 -0.180 0.000 1.032 42 L CA 0.120 54.796 54.840 -0.274 0.000 0.810 42 L CB 1.077 42.825 42.059 -0.517 0.000 1.205 42 L HN 0.560 nan 8.230 nan 0.000 0.422 43 S N 5.540 121.160 115.700 -0.133 0.000 2.489 43 S HA 0.783 5.252 4.470 -0.002 0.000 0.291 43 S C -0.780 173.773 174.600 -0.077 0.000 1.151 43 S CA -0.415 57.733 58.200 -0.087 0.000 1.082 43 S CB 1.174 64.333 63.200 -0.069 0.000 1.019 43 S HN 0.481 nan 8.310 nan 0.000 0.492 44 L N 2.794 123.996 121.223 -0.036 0.000 2.372 44 L HA 0.514 4.853 4.340 -0.002 0.000 0.274 44 L C -0.141 176.738 176.870 0.015 0.000 0.988 44 L CA -0.205 54.631 54.840 -0.007 0.000 0.833 44 L CB 1.854 43.938 42.059 0.043 0.000 1.236 44 L HN 0.529 nan 8.230 nan 0.000 0.410 45 T N 1.490 116.023 114.554 -0.036 0.000 2.824 45 T HA 0.769 5.118 4.350 -0.002 0.000 0.282 45 T C 0.061 174.818 174.700 0.095 0.000 0.993 45 T CA -0.775 61.335 62.100 0.017 0.000 0.967 45 T CB 1.773 70.630 68.868 -0.018 0.000 0.960 45 T HN 0.704 nan 8.240 nan 0.000 0.441 46 G N 0.814 109.741 108.800 0.212 0.000 2.495 46 G HA2 0.648 4.607 3.960 -0.002 0.000 0.318 46 G HA3 0.648 4.607 3.960 -0.002 0.000 0.318 46 G C -0.993 174.077 174.900 0.284 0.000 1.257 46 G CA -0.503 44.772 45.100 0.291 0.000 0.962 46 G HN 0.704 nan 8.290 nan 0.000 0.483 47 T N -0.618 114.092 114.554 0.260 0.000 2.903 47 T HA 0.457 4.806 4.350 -0.002 0.000 0.299 47 T C -0.574 174.148 174.700 0.036 0.000 1.093 47 T CA -0.462 61.697 62.100 0.098 0.000 1.002 47 T CB 1.842 70.707 68.868 -0.007 0.000 1.127 47 T HN 0.584 nan 8.240 nan 0.000 0.488 48 D N 3.021 123.433 120.400 0.021 0.000 2.501 48 D HA 0.181 4.820 4.640 -0.002 0.000 0.224 48 D C 1.109 177.390 176.300 -0.032 0.000 1.202 48 D CA -0.279 53.721 54.000 -0.001 0.000 0.829 48 D CB 0.026 40.842 40.800 0.026 0.000 1.023 48 D HN 0.331 nan 8.370 nan 0.000 0.499 49 L N -0.411 120.778 121.223 -0.058 0.000 4.342 49 L HA -0.208 4.130 4.340 -0.002 0.000 0.395 49 L C 1.315 178.151 176.870 -0.057 0.000 0.764 49 L CA 1.237 56.036 54.840 -0.069 0.000 2.417 49 L CB -1.425 40.593 42.059 -0.068 0.000 1.210 49 L HN 0.215 nan 8.230 nan 0.000 0.626 50 E N -0.748 119.426 120.200 -0.042 0.000 2.330 50 E HA 0.279 4.627 4.350 -0.002 0.000 0.200 50 E C 0.853 177.409 176.600 -0.073 0.000 0.922 50 E CA 1.056 57.426 56.400 -0.050 0.000 0.935 50 E CB 0.539 30.227 29.700 -0.020 0.000 0.917 50 E HN 0.642 nan 8.360 nan 0.000 0.491 51 M N -0.716 118.860 119.600 -0.040 0.000 2.575 51 M HA 0.551 5.030 4.480 -0.002 0.000 0.284 51 M C -1.042 175.246 176.300 -0.019 0.000 1.253 51 M CA -0.738 54.518 55.300 -0.074 0.000 0.861 51 M CB 3.086 35.726 32.600 0.066 0.000 1.733 51 M HN -0.255 nan 8.290 nan 0.000 0.462 52 E N 3.274 123.425 120.200 -0.082 0.000 2.308 52 E HA 0.584 4.932 4.350 -0.002 0.000 0.275 52 E C -1.846 174.782 176.600 0.047 0.000 0.890 52 E CA -0.921 55.485 56.400 0.010 0.000 0.754 52 E CB 2.019 31.707 29.700 -0.021 0.000 1.207 52 E HN 0.818 nan 8.360 nan 0.000 0.426 53 M N 2.596 122.295 119.600 0.164 0.000 2.311 53 M HA 0.573 5.052 4.480 -0.002 0.000 0.325 53 M C -1.175 175.192 176.300 0.111 0.000 1.061 53 M CA -1.291 54.114 55.300 0.175 0.000 0.957 53 M CB 0.830 33.753 32.600 0.539 0.000 1.646 53 M HN 0.222 nan 8.290 nan 0.000 0.434 54 V N 2.058 121.922 119.914 -0.082 0.000 2.623 54 V HA 0.875 4.994 4.120 -0.002 0.000 0.304 54 V C -0.438 175.680 176.094 0.040 0.000 1.054 54 V CA -0.758 61.530 62.300 -0.021 0.000 0.882 54 V CB 1.678 33.443 31.823 -0.097 0.000 1.002 54 V HN 1.081 nan 8.190 nan 0.000 0.424 55 A N 4.699 127.619 122.820 0.167 0.000 2.350 55 A HA 0.986 5.305 4.320 -0.002 0.000 0.324 55 A C -0.632 176.982 177.584 0.050 0.000 1.118 55 A CA -0.774 51.378 52.037 0.192 0.000 0.783 55 A CB 1.574 20.708 19.000 0.222 0.000 1.236 55 A HN 0.716 nan 8.150 nan 0.000 0.457 56 R N -0.016 120.499 120.500 0.025 0.000 2.562 56 R HA 0.577 4.916 4.340 -0.002 0.000 0.298 56 R C -0.805 175.476 176.300 -0.032 0.000 0.961 56 R CA -0.472 55.615 56.100 -0.022 0.000 0.881 56 R CB 1.778 32.063 30.300 -0.025 0.000 1.159 56 R HN 0.922 nan 8.270 nan 0.000 0.450 57 V N 0.329 120.199 119.914 -0.073 0.000 2.483 57 V HA 0.857 4.976 4.120 -0.002 0.000 0.297 57 V C -0.033 175.991 176.094 -0.116 0.000 1.027 57 V CA -1.249 60.998 62.300 -0.088 0.000 0.855 57 V CB 1.713 33.485 31.823 -0.085 0.000 0.995 57 V HN 0.833 nan 8.190 nan 0.000 0.424 58 A N 6.147 128.903 122.820 -0.106 0.000 2.511 58 A HA 0.609 4.928 4.320 -0.002 0.000 0.242 58 A C 0.011 177.528 177.584 -0.113 0.000 1.069 58 A CA -0.192 51.781 52.037 -0.106 0.000 0.763 58 A CB -0.080 18.869 19.000 -0.085 0.000 1.001 58 A HN 1.064 nan 8.150 nan 0.000 0.498 59 L N 4.111 125.240 121.223 -0.158 0.000 2.264 59 L HA 0.258 4.596 4.340 -0.002 0.000 0.287 59 L C 1.142 177.987 176.870 -0.041 0.000 1.039 59 L CA -0.542 54.202 54.840 -0.160 0.000 0.829 59 L CB 1.309 43.101 42.059 -0.446 0.000 1.211 59 L HN 0.754 nan 8.230 nan 0.000 0.427 60 V N -0.194 119.747 119.914 0.045 0.000 3.506 60 V HA 0.140 4.259 4.120 -0.002 0.000 0.263 60 V C 0.839 177.011 176.094 0.130 0.000 1.203 60 V CA 0.158 62.509 62.300 0.085 0.000 1.133 60 V CB -0.295 31.570 31.823 0.069 0.000 0.802 60 V HN 0.760 nan 8.190 nan 0.000 0.459 61 Q N 1.032 120.931 119.800 0.166 0.000 2.205 61 Q HA 0.463 4.802 4.340 -0.002 0.000 0.249 61 Q C -2.566 173.600 176.000 0.278 0.000 0.948 61 Q CA -2.326 53.584 55.803 0.178 0.000 0.895 61 Q CB 0.745 29.575 28.738 0.153 0.000 1.249 61 Q HN 0.187 nan 8.270 nan 0.000 0.458 62 P HA -0.115 nan 4.420 nan 0.000 0.264 62 P C -1.145 176.247 177.300 0.154 0.000 1.179 62 P CA 0.881 64.017 63.100 0.061 0.000 0.763 62 P CB 0.339 32.052 31.700 0.022 0.000 0.806 63 H N -0.334 118.780 119.070 0.073 0.000 3.014 63 H HA 0.521 5.075 4.556 -0.002 0.000 0.337 63 H C -1.102 174.268 175.328 0.071 0.000 1.320 63 H CA -0.894 55.212 56.048 0.098 0.000 1.128 63 H CB 1.412 31.250 29.762 0.127 0.000 1.862 63 H HN 0.247 nan 8.280 nan 0.000 0.536 64 E N 1.727 122.025 120.200 0.164 0.000 2.234 64 E HA 0.306 4.655 4.350 -0.002 0.000 0.266 64 E C -2.708 173.980 176.600 0.146 0.000 0.877 64 E CA -2.029 54.427 56.400 0.093 0.000 0.758 64 E CB 2.780 32.512 29.700 0.052 0.000 1.170 64 E HN 0.376 nan 8.360 nan 0.000 0.415 65 P HA 0.296 nan 4.420 nan 0.000 0.269 65 P C 0.015 177.361 177.300 0.076 0.000 1.209 65 P CA 0.151 63.313 63.100 0.103 0.000 0.776 65 P CB 0.717 32.460 31.700 0.071 0.000 0.876 66 G N -0.405 108.435 108.800 0.066 0.000 2.352 66 G HA2 0.514 4.472 3.960 -0.002 0.000 0.302 66 G HA3 0.514 4.472 3.960 -0.002 0.000 0.302 66 G C -2.126 172.799 174.900 0.041 0.000 1.370 66 G CA -0.043 45.084 45.100 0.046 0.000 0.918 66 G HN 0.579 nan 8.290 nan 0.000 0.610 67 A N -0.938 121.896 122.820 0.022 0.000 2.498 67 A HA 1.020 5.339 4.320 -0.002 0.000 0.298 67 A C -0.145 177.436 177.584 -0.005 0.000 1.075 67 A CA 0.279 52.318 52.037 0.004 0.000 0.714 67 A CB 2.122 21.114 19.000 -0.014 0.000 1.299 67 A HN 2.021 nan 8.150 nan 0.000 0.407 68 T N -0.781 113.757 114.554 -0.027 0.000 2.665 68 T HA 0.702 5.051 4.350 -0.002 0.000 0.303 68 T C -1.401 173.255 174.700 -0.073 0.000 1.334 68 T CA -0.051 62.028 62.100 -0.035 0.000 1.011 68 T CB 1.726 70.575 68.868 -0.032 0.000 1.573 68 T HN 0.827 nan 8.240 nan 0.000 0.492 69 T N 1.480 116.001 114.554 -0.055 0.000 2.928 69 T HA 0.668 5.016 4.350 -0.002 0.000 0.296 69 T C -0.866 173.815 174.700 -0.031 0.000 1.000 69 T CA -0.470 61.597 62.100 -0.055 0.000 0.989 69 T CB 0.894 69.774 68.868 0.019 0.000 1.005 69 T HN 0.797 nan 8.240 nan 0.000 0.442 70 V N 1.858 121.748 119.914 -0.040 0.000 3.001 70 V HA 0.817 4.936 4.120 -0.002 0.000 0.314 70 V C -2.953 173.167 176.094 0.043 0.000 1.099 70 V CA -3.418 58.860 62.300 -0.037 0.000 0.989 70 V CB 1.654 33.374 31.823 -0.171 0.000 1.040 70 V HN 0.496 nan 8.190 nan 0.000 0.434 71 P HA 0.212 nan 4.420 nan 0.000 0.262 71 P C 0.609 178.009 177.300 0.167 0.000 1.199 71 P CA 0.598 63.761 63.100 0.106 0.000 0.763 71 P CB 1.018 32.772 31.700 0.091 0.000 0.790 72 A N 5.422 128.341 122.820 0.165 0.000 1.873 72 A HA -0.175 4.143 4.320 -0.002 0.000 0.215 72 A C 2.161 179.870 177.584 0.209 0.000 1.186 72 A CA 1.180 53.335 52.037 0.196 0.000 0.616 72 A CB -0.655 18.430 19.000 0.141 0.000 0.823 72 A HN 0.415 nan 8.150 nan 0.000 0.442 73 R N -0.195 120.402 120.500 0.162 0.000 2.073 73 R HA -0.095 4.244 4.340 -0.002 0.000 0.234 73 R C 2.242 178.651 176.300 0.181 0.000 1.134 73 R CA 1.606 57.813 56.100 0.177 0.000 0.952 73 R CB -0.318 30.055 30.300 0.122 0.000 0.850 73 R HN 0.504 nan 8.270 nan 0.000 0.433 74 K N -0.178 120.309 120.400 0.145 0.000 2.026 74 K HA -0.166 4.153 4.320 -0.002 0.000 0.208 74 K C 1.957 178.635 176.600 0.130 0.000 1.048 74 K CA 1.361 57.713 56.287 0.108 0.000 0.929 74 K CB -0.285 32.275 32.500 0.099 0.000 0.713 74 K HN 0.051 nan 8.250 nan 0.000 0.439 75 F N 1.277 121.241 119.950 0.023 0.000 2.113 75 F HA -0.182 4.343 4.527 -0.002 0.000 0.297 75 F C 2.010 177.826 175.800 0.026 0.000 1.103 75 F CA 0.842 58.847 58.000 0.007 0.000 1.248 75 F CB -0.675 38.357 39.000 0.053 0.000 0.999 75 F HN -0.056 nan 8.300 nan 0.000 0.475 76 F N 1.655 121.521 119.950 -0.141 0.000 2.065 76 F HA -0.268 4.257 4.527 -0.002 0.000 0.298 76 F C 2.274 177.961 175.800 -0.188 0.000 1.112 76 F CA 2.388 60.257 58.000 -0.218 0.000 1.212 76 F CB -0.930 38.004 39.000 -0.110 0.000 0.975 76 F HN -0.039 nan 8.300 nan 0.000 0.476 77 D N 0.507 120.758 120.400 -0.248 0.000 2.149 77 D HA -0.192 4.446 4.640 -0.002 0.000 0.198 77 D C 2.473 178.550 176.300 -0.372 0.000 0.990 77 D CA 1.795 55.592 54.000 -0.337 0.000 0.839 77 D CB -0.441 40.294 40.800 -0.108 0.000 0.948 77 D HN 0.388 nan 8.370 nan 0.000 0.460 78 I N 0.312 120.673 120.570 -0.349 0.000 2.179 78 I HA -0.282 3.886 4.170 -0.002 0.000 0.242 78 I C 2.494 178.351 176.117 -0.435 0.000 1.088 78 I CA 0.708 61.725 61.300 -0.472 0.000 1.357 78 I CB -0.160 37.473 38.000 -0.610 0.000 1.051 78 I HN 0.067 nan 8.210 nan 0.000 0.409 79 C N 0.206 119.235 119.300 -0.453 0.000 2.429 79 C HA -0.170 4.289 4.460 -0.002 0.000 0.277 79 C C 2.954 177.722 174.990 -0.369 0.000 1.262 79 C CA 0.916 59.694 59.018 -0.399 0.000 1.733 79 C CB -1.193 26.251 27.740 -0.493 0.000 2.010 79 C HN 0.447 nan 8.230 nan 0.000 0.483 80 R N 0.698 120.877 120.500 -0.534 0.000 2.115 80 R HA -0.077 4.261 4.340 -0.002 0.000 0.230 80 R C 2.169 178.287 176.300 -0.303 0.000 1.111 80 R CA 1.626 57.430 56.100 -0.494 0.000 0.976 80 R CB -0.511 29.296 30.300 -0.822 0.000 0.870 80 R HN 0.577 nan 8.270 nan 0.000 0.445 81 G N 0.568 109.197 108.800 -0.285 0.000 2.572 81 G HA2 0.017 3.975 3.960 -0.002 0.000 0.216 81 G HA3 0.017 3.975 3.960 -0.002 0.000 0.216 81 G C 0.578 175.412 174.900 -0.110 0.000 1.133 81 G CA -0.079 44.916 45.100 -0.175 0.000 0.791 81 G HN 0.104 nan 8.290 nan 0.000 0.538 82 L N 1.370 122.522 121.223 -0.119 0.000 2.453 82 L HA 0.296 4.635 4.340 -0.002 0.000 0.261 82 L C -1.646 175.193 176.870 -0.052 0.000 1.179 82 L CA -1.967 52.841 54.840 -0.053 0.000 0.813 82 L CB 0.903 42.938 42.059 -0.040 0.000 1.110 82 L HN -0.042 nan 8.230 nan 0.000 0.466 83 P HA 0.012 nan 4.420 nan 0.000 0.272 83 P C -0.801 176.478 177.300 -0.035 0.000 1.223 83 P CA -0.431 62.653 63.100 -0.027 0.000 0.784 83 P CB 0.458 32.150 31.700 -0.012 0.000 0.923 84 E N 0.820 120.999 120.200 -0.035 0.000 2.502 84 E HA 0.162 4.510 4.350 -0.002 0.000 0.261 84 E C 1.126 177.705 176.600 -0.035 0.000 0.974 84 E CA 0.958 57.336 56.400 -0.038 0.000 0.936 84 E CB -0.669 29.013 29.700 -0.031 0.000 0.926 84 E HN 0.784 nan 8.360 nan 0.000 0.459 85 G N 2.424 111.196 108.800 -0.046 0.000 2.179 85 G HA2 -0.334 3.624 3.960 -0.002 0.000 0.260 85 G HA3 -0.334 3.624 3.960 -0.002 0.000 0.260 85 G C 0.339 175.217 174.900 -0.037 0.000 0.977 85 G CA 0.100 45.172 45.100 -0.046 0.000 0.641 85 G HN 0.939 nan 8.290 nan 0.000 0.533 86 A N 0.136 122.938 122.820 -0.031 0.000 2.498 86 A HA 0.511 4.830 4.320 -0.002 0.000 0.239 86 A C 0.510 178.089 177.584 -0.008 0.000 1.068 86 A CA 1.051 53.080 52.037 -0.013 0.000 0.766 86 A CB 0.272 19.269 19.000 -0.006 0.000 1.003 86 A HN 0.927 nan 8.150 nan 0.000 0.497 87 E N 1.710 121.917 120.200 0.010 0.000 2.227 87 E HA 0.524 4.873 4.350 -0.002 0.000 0.282 87 E C -1.143 175.487 176.600 0.050 0.000 1.015 87 E CA -0.404 56.013 56.400 0.029 0.000 0.823 87 E CB 0.563 30.280 29.700 0.030 0.000 1.081 87 E HN 0.536 nan 8.360 nan 0.000 0.396 88 I N 3.887 124.503 120.570 0.076 0.000 2.411 88 I HA 0.396 4.564 4.170 -0.002 0.000 0.284 88 I C -0.432 175.730 176.117 0.076 0.000 1.012 88 I CA -0.811 60.546 61.300 0.094 0.000 1.119 88 I CB 1.701 39.777 38.000 0.128 0.000 1.261 88 I HN 0.518 nan 8.210 nan 0.000 0.448 89 A N 6.864 129.699 122.820 0.025 0.000 2.260 89 A HA 0.760 5.078 4.320 -0.002 0.000 0.308 89 A C -0.457 177.040 177.584 -0.146 0.000 1.254 89 A CA -0.414 51.594 52.037 -0.048 0.000 0.874 89 A CB 0.803 19.792 19.000 -0.018 0.000 1.153 89 A HN 0.469 nan 8.150 nan 0.000 0.527 90 V N 3.573 123.254 119.914 -0.388 0.000 2.555 90 V HA 0.679 4.798 4.120 -0.002 0.000 0.302 90 V C -0.104 175.752 176.094 -0.398 0.000 1.038 90 V CA -0.409 61.590 62.300 -0.502 0.000 0.887 90 V CB 1.460 32.680 31.823 -1.006 0.000 0.991 90 V HN 1.095 nan 8.190 nan 0.000 0.434 91 Q N 3.693 123.355 119.800 -0.230 0.000 2.418 91 Q HA 0.715 5.054 4.340 -0.002 0.000 0.282 91 Q C -2.244 173.695 176.000 -0.102 0.000 1.044 91 Q CA -0.946 54.772 55.803 -0.141 0.000 0.813 91 Q CB 2.448 31.134 28.738 -0.086 0.000 1.428 91 Q HN 0.513 nan 8.270 nan 0.000 0.402 92 L N 1.759 122.942 121.223 -0.066 0.000 2.289 92 L HA 0.531 4.870 4.340 -0.002 0.000 0.285 92 L C -1.176 175.674 176.870 -0.032 0.000 1.049 92 L CA 0.155 54.966 54.840 -0.048 0.000 0.804 92 L CB 1.522 43.562 42.059 -0.031 0.000 1.195 92 L HN 0.847 nan 8.230 nan 0.000 0.428 93 E N 2.778 122.961 120.200 -0.028 0.000 2.279 93 E HA 0.560 4.909 4.350 -0.002 0.000 0.252 93 E C 0.478 177.069 176.600 -0.014 0.000 0.894 93 E CA 0.493 56.881 56.400 -0.019 0.000 0.785 93 E CB 1.020 30.708 29.700 -0.020 0.000 1.237 93 E HN 0.817 nan 8.360 nan 0.000 0.418 94 G N 3.814 112.608 108.800 -0.010 0.000 2.672 94 G HA2 -0.410 3.549 3.960 -0.002 0.000 0.332 94 G HA3 -0.410 3.549 3.960 -0.002 0.000 0.332 94 G C 0.605 175.501 174.900 -0.006 0.000 1.213 94 G CA 0.760 45.857 45.100 -0.006 0.000 0.980 94 G HN 0.573 nan 8.290 nan 0.000 0.548 95 E N 1.350 121.547 120.200 -0.005 0.000 2.651 95 E HA 0.222 4.571 4.350 -0.002 0.000 0.208 95 E C 0.527 177.123 176.600 -0.007 0.000 0.997 95 E CA -0.219 56.178 56.400 -0.004 0.000 1.020 95 E CB 0.461 30.163 29.700 0.002 0.000 1.052 95 E HN 0.347 nan 8.360 nan 0.000 0.465 96 R N 0.734 121.227 120.500 -0.012 0.000 2.740 96 R HA 0.479 4.818 4.340 -0.002 0.000 0.282 96 R C -0.512 175.769 176.300 -0.032 0.000 0.969 96 R CA -0.780 55.311 56.100 -0.015 0.000 0.918 96 R CB 2.100 32.397 30.300 -0.006 0.000 1.175 96 R HN 0.032 nan 8.270 nan 0.000 0.464 97 M N 3.576 123.148 119.600 -0.048 0.000 2.129 97 M HA 0.352 4.831 4.480 -0.002 0.000 0.348 97 M C -1.232 175.032 176.300 -0.059 0.000 1.116 97 M CA -0.553 54.697 55.300 -0.083 0.000 1.022 97 M CB 0.728 33.239 32.600 -0.148 0.000 1.599 97 M HN 0.434 nan 8.290 nan 0.000 0.449 98 L N 5.797 126.985 121.223 -0.058 0.000 2.307 98 L HA 0.607 4.946 4.340 -0.002 0.000 0.282 98 L C -0.878 175.980 176.870 -0.020 0.000 1.051 98 L CA -0.980 53.848 54.840 -0.020 0.000 0.804 98 L CB 1.348 43.392 42.059 -0.026 0.000 1.197 98 L HN 0.419 nan 8.230 nan 0.000 0.431 99 V N 3.762 123.723 119.914 0.078 0.000 2.483 99 V HA 0.510 4.629 4.120 -0.002 0.000 0.297 99 V C -0.186 176.026 176.094 0.197 0.000 1.027 99 V CA -0.616 61.770 62.300 0.143 0.000 0.855 99 V CB 1.782 33.763 31.823 0.264 0.000 0.995 99 V HN 0.726 nan 8.190 nan 0.000 0.424 100 R N 2.420 122.988 120.500 0.113 0.000 2.561 100 R HA 0.774 5.112 4.340 -0.002 0.000 0.297 100 R C -0.900 175.457 176.300 0.094 0.000 0.969 100 R CA -0.456 55.694 56.100 0.083 0.000 0.879 100 R CB 2.201 32.512 30.300 0.018 0.000 1.178 100 R HN 0.661 nan 8.270 nan 0.000 0.445 101 S N 1.358 117.120 115.700 0.103 0.000 2.668 101 S HA 0.542 5.011 4.470 -0.002 0.000 0.277 101 S C 0.314 174.947 174.600 0.056 0.000 1.170 101 S CA 0.397 58.648 58.200 0.086 0.000 0.994 101 S CB 1.246 64.518 63.200 0.119 0.000 1.051 101 S HN 0.948 nan 8.310 nan 0.000 0.484 102 G N 5.026 113.845 108.800 0.031 0.000 2.622 102 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.307 102 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.307 102 G C 0.119 175.019 174.900 -0.000 0.000 1.226 102 G CA 0.500 45.609 45.100 0.015 0.000 0.997 102 G HN 0.796 nan 8.290 nan 0.000 0.551 103 R N 0.777 121.271 120.500 -0.010 0.000 2.694 103 R HA 0.404 4.742 4.340 -0.002 0.000 0.334 103 R C -0.212 176.046 176.300 -0.069 0.000 1.143 103 R CA 0.291 56.370 56.100 -0.035 0.000 1.073 103 R CB 0.448 30.729 30.300 -0.032 0.000 1.366 103 R HN 0.289 nan 8.270 nan 0.000 0.577 104 S N 1.714 117.377 115.700 -0.063 0.000 2.451 104 S HA 0.496 4.965 4.470 -0.002 0.000 0.301 104 S C -0.186 174.235 174.600 -0.299 0.000 1.116 104 S CA -0.873 57.221 58.200 -0.177 0.000 1.093 104 S CB 1.588 64.818 63.200 0.050 0.000 1.017 104 S HN 0.299 nan 8.310 nan 0.000 0.482 105 R N 1.433 121.542 120.500 -0.652 0.000 2.725 105 R HA 0.739 5.078 4.340 -0.002 0.000 0.277 105 R C -1.815 173.932 176.300 -0.921 0.000 0.987 105 R CA -0.792 55.005 56.100 -0.505 0.000 0.901 105 R CB 1.187 31.346 30.300 -0.235 0.000 1.207 105 R HN 0.490 nan 8.270 nan 0.000 0.463 106 F N -0.170 119.783 119.950 0.006 0.000 2.581 106 F HA 0.394 4.920 4.527 -0.002 0.000 0.311 106 F C -0.069 175.731 175.800 -0.000 0.000 1.113 106 F CA -0.881 57.127 58.000 0.013 0.000 0.935 106 F CB 2.671 41.694 39.000 0.037 0.000 1.232 106 F HN 0.494 nan 8.300 nan 0.000 0.445 107 S N 3.714 119.506 115.700 0.154 0.000 2.566 107 S HA 0.703 5.172 4.470 -0.002 0.000 0.324 107 S C -1.309 173.340 174.600 0.082 0.000 1.081 107 S CA -0.473 57.774 58.200 0.080 0.000 1.105 107 S CB 0.171 63.390 63.200 0.032 0.000 0.981 107 S HN 0.462 nan 8.310 nan 0.000 0.464 108 L N 4.418 125.673 121.223 0.054 0.000 2.325 108 L HA 0.541 4.880 4.340 -0.002 0.000 0.279 108 L C 0.897 177.774 176.870 0.011 0.000 1.054 108 L CA -0.054 54.807 54.840 0.035 0.000 0.804 108 L CB 1.437 43.498 42.059 0.003 0.000 1.200 108 L HN 0.879 nan 8.230 nan 0.000 0.436 109 S N 1.185 116.897 115.700 0.020 0.000 2.579 109 S HA 0.412 4.881 4.470 -0.002 0.000 0.275 109 S C 0.198 174.800 174.600 0.003 0.000 1.345 109 S CA -0.372 57.837 58.200 0.014 0.000 1.031 109 S CB 0.710 63.924 63.200 0.024 0.000 0.892 109 S HN 0.670 nan 8.310 nan 0.000 0.529 110 T N 1.908 116.464 114.554 0.003 0.000 2.907 110 T HA 0.615 4.964 4.350 -0.002 0.000 0.292 110 T C -1.357 173.353 174.700 0.018 0.000 1.043 110 T CA -0.622 61.478 62.100 -0.001 0.000 1.003 110 T CB 0.828 69.687 68.868 -0.015 0.000 1.084 110 T HN 0.480 nan 8.240 nan 0.000 0.483 111 L N 4.017 125.258 121.223 0.030 0.000 2.346 111 L HA 0.579 4.918 4.340 -0.002 0.000 0.274 111 L C -2.261 174.638 176.870 0.048 0.000 1.007 111 L CA -2.699 52.169 54.840 0.047 0.000 0.818 111 L CB 1.197 43.299 42.059 0.072 0.000 1.284 111 L HN 0.414 nan 8.230 nan 0.000 0.424 112 P HA 0.042 nan 4.420 nan 0.000 0.262 112 P C 0.145 177.487 177.300 0.070 0.000 1.182 112 P CA 0.100 63.227 63.100 0.045 0.000 0.761 112 P CB 0.585 32.310 31.700 0.042 0.000 0.795 113 A N 4.544 127.394 122.820 0.050 0.000 2.019 113 A HA -0.164 4.155 4.320 -0.002 0.000 0.219 113 A C 2.131 179.778 177.584 0.106 0.000 1.164 113 A CA 1.924 53.998 52.037 0.061 0.000 0.644 113 A CB -1.441 17.562 19.000 0.005 0.000 0.805 113 A HN 0.549 nan 8.150 nan 0.000 0.449 114 A N 0.014 122.879 122.820 0.075 0.000 2.032 114 A HA -0.201 4.118 4.320 -0.002 0.000 0.221 114 A C 1.527 179.161 177.584 0.084 0.000 1.165 114 A CA 1.926 54.005 52.037 0.070 0.000 0.645 114 A CB -0.458 18.569 19.000 0.045 0.000 0.807 114 A HN 0.457 nan 8.150 nan 0.000 0.453 115 D N -1.962 118.497 120.400 0.099 0.000 2.355 115 D HA 0.125 4.764 4.640 -0.002 0.000 0.218 115 D C 0.155 176.526 176.300 0.118 0.000 1.004 115 D CA -0.018 54.034 54.000 0.087 0.000 0.880 115 D CB -0.172 40.670 40.800 0.071 0.000 0.911 115 D HN 0.401 nan 8.370 nan 0.000 0.528 116 F N 2.029 121.986 119.950 0.012 0.000 2.471 116 F HA 0.219 4.745 4.527 -0.002 0.000 0.353 116 F C -1.742 174.065 175.800 0.011 0.000 1.113 116 F CA -2.205 55.803 58.000 0.013 0.000 1.262 116 F CB 0.475 39.484 39.000 0.016 0.000 1.146 116 F HN -0.200 nan 8.300 nan 0.000 0.578 117 P HA 0.052 nan 4.420 nan 0.000 0.269 117 P C -1.236 176.018 177.300 -0.076 0.000 1.209 117 P CA -0.098 62.847 63.100 -0.258 0.000 0.776 117 P CB 0.371 31.854 31.700 -0.362 0.000 0.876 118 N N 1.493 120.181 118.700 -0.019 0.000 2.470 118 N HA 0.181 4.920 4.740 -0.002 0.000 0.268 118 N C -0.125 175.392 175.510 0.011 0.000 1.136 118 N CA -0.203 52.863 53.050 0.026 0.000 0.961 118 N CB -0.134 38.366 38.487 0.021 0.000 1.067 118 N HN 0.340 nan 8.380 nan 0.000 0.468 119 L N 1.261 122.511 121.223 0.044 0.000 2.439 119 L HA 0.287 4.626 4.340 -0.002 0.000 0.261 119 L C 0.617 177.524 176.870 0.062 0.000 1.153 119 L CA 0.002 54.864 54.840 0.036 0.000 0.808 119 L CB 0.628 42.713 42.059 0.043 0.000 1.126 119 L HN 0.472 nan 8.230 nan 0.000 0.460 120 D N 0.522 120.969 120.400 0.078 0.000 2.387 120 D HA 0.128 4.767 4.640 -0.002 0.000 0.251 120 D C -1.238 175.200 176.300 0.229 0.000 1.141 120 D CA -0.222 53.843 54.000 0.108 0.000 0.987 120 D CB 1.100 41.937 40.800 0.062 0.000 1.116 120 D HN 0.501 nan 8.370 nan 0.000 0.491 121 D N 0.559 121.071 120.400 0.186 0.000 2.278 121 D HA 0.339 4.978 4.640 -0.002 0.000 0.245 121 D C -0.589 175.851 176.300 0.233 0.000 1.052 121 D CA -0.398 53.684 54.000 0.137 0.000 0.834 121 D CB 1.205 42.027 40.800 0.036 0.000 1.194 121 D HN 0.340 nan 8.370 nan 0.000 0.481 122 W N 1.556 122.830 121.300 -0.042 0.000 3.005 122 W HA 0.370 5.029 4.660 -0.002 0.000 0.343 122 W C -1.509 174.985 176.519 -0.042 0.000 1.243 122 W CA -0.749 56.571 57.345 -0.041 0.000 1.186 122 W CB 0.482 29.913 29.460 -0.049 0.000 1.453 122 W HN 0.100 nan 8.180 nan 0.000 0.575 123 Q N 1.667 121.543 119.800 0.126 0.000 2.333 123 Q HA 0.363 4.702 4.340 -0.002 0.000 0.267 123 Q C -0.358 175.682 176.000 0.067 0.000 1.012 123 Q CA -0.731 55.040 55.803 -0.052 0.000 0.824 123 Q CB 2.483 31.219 28.738 -0.003 0.000 1.290 123 Q HN 0.397 nan 8.270 nan 0.000 0.449 124 S N 0.979 116.604 115.700 -0.124 0.000 2.548 124 S HA 0.148 4.617 4.470 -0.002 0.000 0.277 124 S C 0.432 175.042 174.600 0.016 0.000 1.315 124 S CA 0.079 58.291 58.200 0.020 0.000 1.050 124 S CB 0.621 63.760 63.200 -0.101 0.000 0.918 124 S HN 0.639 nan 8.310 nan 0.000 0.497 125 E N 2.445 122.666 120.200 0.035 0.000 2.467 125 E HA 0.331 4.680 4.350 -0.002 0.000 0.213 125 E C -1.002 175.570 176.600 -0.048 0.000 0.823 125 E CA 0.187 56.572 56.400 -0.024 0.000 1.233 125 E CB 1.077 30.743 29.700 -0.056 0.000 1.233 125 E HN 0.461 nan 8.360 nan 0.000 0.585 126 V N 1.429 121.329 119.914 -0.023 0.000 2.638 126 V HA 0.506 4.625 4.120 -0.002 0.000 0.306 126 V C -0.875 175.249 176.094 0.050 0.000 1.052 126 V CA -0.752 61.566 62.300 0.029 0.000 0.885 126 V CB 1.954 33.810 31.823 0.056 0.000 0.999 126 V HN 0.017 nan 8.190 nan 0.000 0.424 127 E N 4.281 124.527 120.200 0.077 0.000 2.308 127 E HA 0.748 5.097 4.350 -0.002 0.000 0.275 127 E C -1.670 174.984 176.600 0.090 0.000 0.890 127 E CA -0.545 55.832 56.400 -0.038 0.000 0.754 127 E CB 3.047 32.722 29.700 -0.042 0.000 1.207 127 E HN 0.589 nan 8.360 nan 0.000 0.426 128 F N -1.946 118.021 119.950 0.029 0.000 2.741 128 F HA 0.609 5.134 4.527 -0.002 0.000 0.311 128 F C -0.957 174.860 175.800 0.028 0.000 1.149 128 F CA -0.874 57.142 58.000 0.027 0.000 0.930 128 F CB 1.227 40.249 39.000 0.035 0.000 1.312 128 F HN 0.125 nan 8.300 nan 0.000 0.450 129 T N 2.915 117.623 114.554 0.256 0.000 2.918 129 T HA 0.859 5.208 4.350 -0.002 0.000 0.286 129 T C -0.895 173.952 174.700 0.246 0.000 1.026 129 T CA -0.636 61.561 62.100 0.162 0.000 1.031 129 T CB 1.642 70.557 68.868 0.078 0.000 1.046 129 T HN 0.981 nan 8.240 nan 0.000 0.479 130 L N -0.366 120.969 121.223 0.187 0.000 2.710 130 L HA 0.721 5.060 4.340 -0.002 0.000 0.260 130 L C -3.341 173.596 176.870 0.111 0.000 0.993 130 L CA -2.689 52.244 54.840 0.156 0.000 0.877 130 L CB 1.520 43.699 42.059 0.200 0.000 1.461 130 L HN 0.307 nan 8.230 nan 0.000 0.413 131 P HA 0.129 nan 4.420 nan 0.000 0.266 131 P C -0.041 177.306 177.300 0.078 0.000 1.195 131 P CA 0.040 63.181 63.100 0.068 0.000 0.768 131 P CB 0.707 32.438 31.700 0.053 0.000 0.838 132 Q N 2.488 122.330 119.800 0.070 0.000 2.112 132 Q HA -0.265 4.073 4.340 -0.002 0.000 0.206 132 Q C 2.038 178.077 176.000 0.066 0.000 0.987 132 Q CA 2.140 57.987 55.803 0.072 0.000 0.858 132 Q CB -0.625 28.150 28.738 0.061 0.000 0.905 132 Q HN 0.584 nan 8.270 nan 0.000 0.420 133 A N 0.504 123.356 122.820 0.053 0.000 1.940 133 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 133 A C 2.216 179.831 177.584 0.051 0.000 1.176 133 A CA 2.011 54.076 52.037 0.046 0.000 0.631 133 A CB -0.815 18.207 19.000 0.037 0.000 0.814 133 A HN 0.366 nan 8.150 nan 0.000 0.446 134 T N -0.680 113.908 114.554 0.057 0.000 2.812 134 T HA -0.128 4.221 4.350 -0.002 0.000 0.264 134 T C 1.914 176.658 174.700 0.073 0.000 1.042 134 T CA 1.722 63.855 62.100 0.055 0.000 1.140 134 T CB -0.265 68.636 68.868 0.055 0.000 0.870 134 T HN 0.446 nan 8.240 nan 0.000 0.445 135 M N 1.760 121.423 119.600 0.104 0.000 2.108 135 M HA -0.046 4.433 4.480 -0.002 0.000 0.261 135 M C 2.049 178.417 176.300 0.113 0.000 1.066 135 M CA 1.696 57.079 55.300 0.139 0.000 1.107 135 M CB -0.399 32.297 32.600 0.159 0.000 1.356 135 M HN 0.062 nan 8.290 nan 0.000 0.406 136 K N -0.717 119.733 120.400 0.085 0.000 2.032 136 K HA -0.217 4.101 4.320 -0.002 0.000 0.209 136 K C 2.389 179.025 176.600 0.060 0.000 1.048 136 K CA 1.449 57.778 56.287 0.069 0.000 0.927 136 K CB -0.344 32.188 32.500 0.053 0.000 0.712 136 K HN 0.215 nan 8.250 nan 0.000 0.441 137 R N 1.137 121.667 120.500 0.050 0.000 2.096 137 R HA -0.146 4.193 4.340 -0.002 0.000 0.240 137 R C 2.282 178.600 176.300 0.030 0.000 1.139 137 R CA 1.650 57.774 56.100 0.040 0.000 0.952 137 R CB -0.778 29.540 30.300 0.030 0.000 0.854 137 R HN 0.342 nan 8.270 nan 0.000 0.436 138 L N 0.117 121.351 121.223 0.017 0.000 2.046 138 L HA -0.188 4.150 4.340 -0.002 0.000 0.208 138 L C 2.542 179.378 176.870 -0.056 0.000 1.077 138 L CA 1.266 56.083 54.840 -0.038 0.000 0.747 138 L CB -0.276 41.763 42.059 -0.035 0.000 0.896 138 L HN 0.193 nan 8.230 nan 0.000 0.432 139 I N -0.650 119.929 120.570 0.016 0.000 2.193 139 I HA -0.256 3.912 4.170 -0.002 0.000 0.240 139 I C 2.402 178.553 176.117 0.056 0.000 1.084 139 I CA 1.204 62.527 61.300 0.038 0.000 1.365 139 I CB -0.255 37.816 38.000 0.118 0.000 1.064 139 I HN 0.227 nan 8.210 nan 0.000 0.410 140 E N 0.870 121.115 120.200 0.075 0.000 2.160 140 E HA -0.229 4.120 4.350 -0.002 0.000 0.195 140 E C 2.221 178.919 176.600 0.164 0.000 0.991 140 E CA 1.238 57.701 56.400 0.106 0.000 0.810 140 E CB -0.150 29.599 29.700 0.081 0.000 0.742 140 E HN 0.514 nan 8.360 nan 0.000 0.466 141 A N 0.625 123.531 122.820 0.142 0.000 2.066 141 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 141 A C 2.176 179.956 177.584 0.326 0.000 1.157 141 A CA 1.805 53.985 52.037 0.239 0.000 0.670 141 A CB -0.233 18.846 19.000 0.132 0.000 0.804 141 A HN 0.371 nan 8.150 nan 0.000 0.453 142 T N -4.935 109.693 114.554 0.122 0.000 2.969 142 T HA 0.105 4.453 4.350 -0.002 0.000 0.258 142 T C 1.653 176.236 174.700 -0.196 0.000 0.962 142 T CA 0.608 62.662 62.100 -0.077 0.000 0.903 142 T CB -0.225 68.531 68.868 -0.185 0.000 1.177 142 T HN 0.353 nan 8.240 nan 0.000 0.511 143 Q N 1.074 120.870 119.800 -0.007 0.000 2.112 143 Q HA -0.158 4.181 4.340 -0.002 0.000 0.206 143 Q C 1.932 177.938 176.000 0.011 0.000 0.987 143 Q CA 2.252 58.066 55.803 0.019 0.000 0.858 143 Q CB -0.543 28.254 28.738 0.099 0.000 0.905 143 Q HN 0.801 nan 8.270 nan 0.000 0.420 144 F N -1.026 118.961 119.950 0.061 0.000 2.333 144 F HA 0.020 4.546 4.527 -0.002 0.000 0.300 144 F C 1.777 177.606 175.800 0.048 0.000 1.083 144 F CA 1.028 59.072 58.000 0.073 0.000 1.395 144 F CB -0.491 38.542 39.000 0.055 0.000 1.056 144 F HN -0.115 nan 8.300 nan 0.000 0.529 145 S N 0.327 115.527 115.700 -0.834 0.000 2.558 145 S HA 0.233 4.701 4.470 -0.002 0.000 0.217 145 S C 0.869 175.278 174.600 -0.319 0.000 0.975 145 S CA -0.240 57.579 58.200 -0.634 0.000 0.912 145 S CB -0.356 62.404 63.200 -0.734 0.000 0.776 145 S HN 0.244 nan 8.310 nan 0.000 0.526 146 M N 1.806 121.271 119.600 -0.226 0.000 2.248 146 M HA 0.234 4.713 4.480 -0.002 0.000 0.337 146 M C 0.578 176.720 176.300 -0.263 0.000 1.121 146 M CA -0.323 54.890 55.300 -0.145 0.000 1.155 146 M CB 0.313 32.886 32.600 -0.045 0.000 1.514 146 M HN 0.156 nan 8.290 nan 0.000 0.452 147 A N 1.861 124.547 122.820 -0.224 0.000 2.448 147 A HA 0.095 4.414 4.320 -0.002 0.000 0.239 147 A C 0.260 177.690 177.584 -0.257 0.000 1.080 147 A CA 0.054 51.921 52.037 -0.283 0.000 0.779 147 A CB 0.004 18.898 19.000 -0.176 0.000 1.026 147 A HN 1.011 nan 8.150 nan 0.000 0.499 148 H N -0.515 118.573 119.070 0.030 0.000 2.361 148 H HA 0.182 4.737 4.556 -0.002 0.000 0.308 148 H C 0.640 175.986 175.328 0.029 0.000 1.053 148 H CA 0.963 57.034 56.048 0.037 0.000 1.377 148 H CB 0.301 30.092 29.762 0.048 0.000 1.434 148 H HN 0.658 nan 8.280 nan 0.000 0.548 149 Q N 1.045 120.926 119.800 0.135 0.000 2.409 149 Q HA 0.071 4.410 4.340 -0.002 0.000 0.345 149 Q C -1.246 174.777 176.000 0.038 0.000 0.847 149 Q CA -0.248 55.603 55.803 0.079 0.000 1.092 149 Q CB 1.197 29.984 28.738 0.082 0.000 1.377 149 Q HN 0.317 nan 8.270 nan 0.000 0.399 150 D N 0.325 120.723 120.400 -0.003 0.000 2.414 150 D HA -0.049 4.590 4.640 -0.002 0.000 0.242 150 D C 1.011 177.285 176.300 -0.043 0.000 1.129 150 D CA 0.201 54.172 54.000 -0.050 0.000 0.885 150 D CB 1.987 42.705 40.800 -0.136 0.000 1.198 150 D HN 0.162 nan 8.370 nan 0.000 0.437 151 V N 4.519 124.412 119.914 -0.036 0.000 2.594 151 V HA -0.162 3.957 4.120 -0.002 0.000 0.253 151 V C 0.805 176.879 176.094 -0.033 0.000 1.069 151 V CA 1.347 63.644 62.300 -0.005 0.000 1.082 151 V CB -0.222 31.606 31.823 0.008 0.000 0.680 151 V HN 0.390 nan 8.190 nan 0.000 0.469 152 R N 0.809 121.185 120.500 -0.207 0.000 2.612 152 R HA 0.170 4.509 4.340 -0.002 0.000 0.273 152 R C 1.089 176.968 176.300 -0.703 0.000 1.376 152 R CA 0.230 56.001 56.100 -0.548 0.000 1.171 152 R CB -0.544 29.316 30.300 -0.734 0.000 1.151 152 R HN 0.731 nan 8.270 nan 0.000 0.560 153 Y N 0.736 120.854 120.300 -0.304 0.000 2.193 153 Y HA -0.365 4.183 4.550 -0.002 0.000 0.285 153 Y C 1.522 177.354 175.900 -0.113 0.000 1.166 153 Y CA 0.991 59.003 58.100 -0.147 0.000 1.181 153 Y CB -0.904 37.543 38.460 -0.021 0.000 0.976 153 Y HN 0.586 nan 8.280 nan 0.000 0.520 154 Y N -0.225 119.791 120.300 -0.473 0.000 2.403 154 Y HA -0.033 4.516 4.550 -0.002 0.000 0.291 154 Y C 1.785 177.694 175.900 0.014 0.000 1.143 154 Y CA 0.582 58.598 58.100 -0.141 0.000 1.257 154 Y CB -1.204 37.130 38.460 -0.210 0.000 0.984 154 Y HN 0.191 nan 8.280 nan 0.000 0.550 155 L N 0.822 121.784 121.223 -0.436 0.000 2.376 155 L HA -0.099 4.240 4.340 -0.002 0.000 0.219 155 L C 1.002 177.829 176.870 -0.072 0.000 1.133 155 L CA 0.743 55.428 54.840 -0.259 0.000 0.816 155 L CB -0.439 41.364 42.059 -0.427 0.000 0.933 155 L HN 0.338 nan 8.230 nan 0.000 0.449 156 N N -0.802 117.880 118.700 -0.031 0.000 2.362 156 N HA 0.075 4.814 4.740 -0.002 0.000 0.204 156 N C -0.042 175.523 175.510 0.092 0.000 1.166 156 N CA 0.145 53.211 53.050 0.026 0.000 0.831 156 N CB 0.091 38.605 38.487 0.045 0.000 1.008 156 N HN 0.257 nan 8.380 nan 0.000 0.472 157 C N -0.144 119.246 119.300 0.151 0.000 2.973 157 C HA 0.574 5.033 4.460 -0.002 0.000 0.329 157 C C 0.201 175.290 174.990 0.164 0.000 1.327 157 C CA -1.050 58.073 59.018 0.174 0.000 1.632 157 C CB 1.889 29.755 27.740 0.210 0.000 2.098 157 C HN 0.252 nan 8.230 nan 0.000 0.469 158 M N 1.935 121.597 119.600 0.104 0.000 2.294 158 M HA 0.594 5.073 4.480 -0.002 0.000 0.335 158 M C -1.231 174.974 176.300 -0.159 0.000 1.079 158 M CA -0.562 54.717 55.300 -0.036 0.000 0.982 158 M CB 1.092 33.701 32.600 0.015 0.000 1.651 158 M HN 0.720 nan 8.290 nan 0.000 0.437 159 L N 5.214 126.082 121.223 -0.592 0.000 2.367 159 L HA 0.438 4.777 4.340 -0.002 0.000 0.275 159 L C -1.706 174.944 176.870 -0.367 0.000 1.129 159 L CA 0.557 55.032 54.840 -0.608 0.000 0.839 159 L CB 0.319 41.741 42.059 -1.061 0.000 1.133 159 L HN 0.573 nan 8.230 nan 0.000 0.453 160 F N 3.884 123.704 119.950 -0.217 0.000 2.436 160 F HA 0.537 5.062 4.527 -0.002 0.000 0.340 160 F C 0.132 175.866 175.800 -0.109 0.000 1.113 160 F CA -0.529 57.402 58.000 -0.115 0.000 1.022 160 F CB 1.466 40.455 39.000 -0.019 0.000 1.128 160 F HN 0.486 nan 8.300 nan 0.000 0.466 161 E N 1.464 121.667 120.200 0.006 0.000 2.290 161 E HA 0.455 4.803 4.350 -0.002 0.000 0.274 161 E C -1.368 175.220 176.600 -0.019 0.000 0.889 161 E CA -0.753 55.636 56.400 -0.018 0.000 0.760 161 E CB 1.649 31.311 29.700 -0.064 0.000 1.206 161 E HN 0.617 nan 8.360 nan 0.000 0.419 162 T N 1.343 115.905 114.554 0.014 0.000 2.824 162 T HA 0.576 4.924 4.350 -0.002 0.000 0.280 162 T C -0.278 174.417 174.700 -0.008 0.000 0.995 162 T CA -0.726 61.352 62.100 -0.037 0.000 1.009 162 T CB 1.455 70.309 68.868 -0.024 0.000 0.955 162 T HN 0.493 nan 8.240 nan 0.000 0.452 163 E N 1.476 121.656 120.200 -0.033 0.000 2.343 163 E HA 0.456 4.805 4.350 -0.002 0.000 0.288 163 E C 0.675 177.262 176.600 -0.021 0.000 0.907 163 E CA -0.006 56.389 56.400 -0.008 0.000 0.792 163 E CB 1.049 30.755 29.700 0.011 0.000 1.275 163 E HN 1.128 nan 8.360 nan 0.000 0.402 164 G N 4.269 113.062 108.800 -0.012 0.000 2.677 164 G HA2 -0.403 3.556 3.960 -0.002 0.000 0.321 164 G HA3 -0.403 3.556 3.960 -0.002 0.000 0.321 164 G C 0.721 175.603 174.900 -0.029 0.000 1.181 164 G CA 0.718 45.809 45.100 -0.015 0.000 0.965 164 G HN 0.598 nan 8.290 nan 0.000 0.548 165 E N 1.540 121.718 120.200 -0.037 0.000 2.489 165 E HA 0.187 4.536 4.350 -0.002 0.000 0.204 165 E C 0.346 176.898 176.600 -0.081 0.000 1.006 165 E CA 0.098 56.469 56.400 -0.049 0.000 0.936 165 E CB 0.240 29.921 29.700 -0.032 0.000 1.002 165 E HN 0.639 nan 8.360 nan 0.000 0.488 166 E N 0.879 121.026 120.200 -0.088 0.000 2.191 166 E HA 0.314 4.663 4.350 -0.002 0.000 0.274 166 E C -0.802 175.703 176.600 -0.159 0.000 0.948 166 E CA -0.475 55.861 56.400 -0.106 0.000 0.802 166 E CB 2.366 32.018 29.700 -0.080 0.000 1.137 166 E HN 0.058 nan 8.360 nan 0.000 0.397 167 L N 2.969 124.081 121.223 -0.183 0.000 2.307 167 L HA 0.488 4.826 4.340 -0.002 0.000 0.282 167 L C -0.424 176.358 176.870 -0.147 0.000 1.051 167 L CA -0.436 54.290 54.840 -0.190 0.000 0.804 167 L CB 1.056 42.997 42.059 -0.196 0.000 1.197 167 L HN 0.516 nan 8.230 nan 0.000 0.431 168 R N 1.913 122.315 120.500 -0.163 0.000 2.686 168 R HA 0.551 4.890 4.340 -0.002 0.000 0.283 168 R C -1.132 174.961 176.300 -0.346 0.000 0.978 168 R CA -0.444 55.513 56.100 -0.239 0.000 0.897 168 R CB 2.020 32.175 30.300 -0.240 0.000 1.192 168 R HN 0.700 nan 8.270 nan 0.000 0.457 169 T N 0.000 114.294 114.554 -0.434 0.000 2.856 169 T HA 0.682 5.030 4.350 -0.002 0.000 0.283 169 T C -0.690 173.739 174.700 -0.452 0.000 1.008 169 T CA -0.690 61.059 62.100 -0.586 0.000 0.997 169 T CB 1.736 70.185 68.868 -0.699 0.000 0.992 169 T HN 0.220 nan 8.240 nan 0.000 0.454 170 V N 1.075 120.732 119.914 -0.429 0.000 2.709 170 V HA 0.895 5.013 4.120 -0.002 0.000 0.308 170 V C -0.261 175.733 176.094 -0.167 0.000 1.062 170 V CA -0.996 61.140 62.300 -0.274 0.000 0.901 170 V CB 1.589 33.331 31.823 -0.135 0.000 1.003 170 V HN 1.415 nan 8.190 nan 0.000 0.425 171 A N 2.315 125.104 122.820 -0.052 0.000 2.455 171 A HA 0.943 5.261 4.320 -0.002 0.000 0.300 171 A C -0.625 176.958 177.584 -0.002 0.000 1.040 171 A CA -0.531 51.530 52.037 0.041 0.000 0.697 171 A CB 2.293 21.222 19.000 -0.118 0.000 1.265 171 A HN 0.885 nan 8.150 nan 0.000 0.407 172 T N -0.022 114.540 114.554 0.014 0.000 2.889 172 T HA 0.514 4.863 4.350 -0.002 0.000 0.315 172 T C -1.266 173.318 174.700 -0.194 0.000 1.291 172 T CA 0.190 62.211 62.100 -0.133 0.000 1.028 172 T CB 1.520 70.299 68.868 -0.148 0.000 1.235 172 T HN 0.830 nan 8.240 nan 0.000 0.491 173 D N 0.736 121.003 120.400 -0.221 0.000 2.479 173 D HA 0.319 4.957 4.640 -0.002 0.000 0.218 173 D C 1.428 177.548 176.300 -0.301 0.000 1.177 173 D CA 0.680 54.545 54.000 -0.224 0.000 0.830 173 D CB -0.041 40.658 40.800 -0.167 0.000 1.014 173 D HN 1.123 nan 8.370 nan 0.000 0.503 174 G N 0.469 109.072 108.800 -0.328 0.000 2.225 174 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.254 174 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.254 174 G C 0.980 175.585 174.900 -0.491 0.000 0.988 174 G CA 0.511 45.362 45.100 -0.415 0.000 0.625 174 G HN 0.479 nan 8.290 nan 0.000 0.527 175 H N -0.001 118.973 119.070 -0.159 0.000 2.695 175 H HA 0.271 4.826 4.556 -0.002 0.000 0.267 175 H C 1.455 176.611 175.328 -0.287 0.000 0.973 175 H CA 1.528 57.469 56.048 -0.178 0.000 1.223 175 H CB 0.800 30.446 29.762 -0.194 0.000 1.442 175 H HN 0.728 nan 8.280 nan 0.000 0.478 176 R N 0.131 120.482 120.500 -0.248 0.000 2.710 176 R HA 0.604 4.943 4.340 -0.002 0.000 0.270 176 R C -1.743 174.455 176.300 -0.170 0.000 1.021 176 R CA -0.781 55.179 56.100 -0.233 0.000 0.889 176 R CB 1.708 31.780 30.300 -0.379 0.000 1.243 176 R HN 0.053 nan 8.270 nan 0.000 0.464 177 L N 0.219 121.384 121.223 -0.096 0.000 2.434 177 L HA 0.965 5.304 4.340 -0.002 0.000 0.260 177 L C -1.423 175.401 176.870 -0.077 0.000 0.983 177 L CA -0.685 54.099 54.840 -0.093 0.000 0.820 177 L CB 2.429 44.458 42.059 -0.050 0.000 1.361 177 L HN 1.034 nan 8.230 nan 0.000 0.410 178 A N 3.694 126.418 122.820 -0.161 0.000 2.371 178 A HA 0.806 5.125 4.320 -0.002 0.000 0.311 178 A C -1.694 175.687 177.584 -0.338 0.000 1.068 178 A CA -0.522 51.351 52.037 -0.273 0.000 0.744 178 A CB 2.003 20.893 19.000 -0.184 0.000 1.239 178 A HN 0.795 nan 8.150 nan 0.000 0.435 179 V N 1.749 121.378 119.914 -0.475 0.000 2.841 179 V HA 0.717 4.835 4.120 -0.002 0.000 0.310 179 V C -1.265 174.558 176.094 -0.452 0.000 1.090 179 V CA -0.385 61.637 62.300 -0.464 0.000 0.930 179 V CB 1.488 32.958 31.823 -0.589 0.000 1.014 179 V HN 1.596 nan 8.190 nan 0.000 0.425 180 C N 5.382 124.455 119.300 -0.378 0.000 2.608 180 C HA 0.891 5.350 4.460 -0.002 0.000 0.325 180 C C -0.292 174.548 174.990 -0.250 0.000 1.147 180 C CA -0.034 58.820 59.018 -0.273 0.000 1.359 180 C CB 0.992 28.619 27.740 -0.189 0.000 1.912 180 C HN 1.043 nan 8.230 nan 0.000 0.466 181 S N 6.622 122.204 115.700 -0.196 0.000 2.526 181 S HA 0.844 5.313 4.470 -0.002 0.000 0.293 181 S C -0.940 173.597 174.600 -0.104 0.000 1.092 181 S CA -0.686 57.418 58.200 -0.159 0.000 0.980 181 S CB 1.645 64.757 63.200 -0.147 0.000 1.048 181 S HN 0.775 nan 8.310 nan 0.000 0.483 182 M N 3.513 123.059 119.600 -0.090 0.000 2.326 182 M HA 0.422 4.901 4.480 -0.002 0.000 0.292 182 M C -2.989 173.275 176.300 -0.059 0.000 1.081 182 M CA -2.301 52.963 55.300 -0.059 0.000 0.919 182 M CB 1.958 34.533 32.600 -0.042 0.000 1.634 182 M HN 0.322 nan 8.290 nan 0.000 0.451 183 P HA 0.321 nan 4.420 nan 0.000 0.280 183 P C 0.168 177.448 177.300 -0.033 0.000 1.244 183 P CA -0.216 62.860 63.100 -0.041 0.000 0.784 183 P CB 0.647 32.331 31.700 -0.027 0.000 0.913 184 I N -1.536 119.007 120.570 -0.045 0.000 4.081 184 I HA 0.434 4.603 4.170 -0.002 0.000 0.333 184 I C 1.050 177.164 176.117 -0.005 0.000 1.413 184 I CA -0.141 61.144 61.300 -0.025 0.000 1.110 184 I CB -0.235 37.737 38.000 -0.045 0.000 1.082 184 I HN 0.514 nan 8.210 nan 0.000 0.402 185 G N 1.494 110.288 108.800 -0.011 0.000 2.143 185 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.248 185 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.248 185 G C -0.139 174.765 174.900 0.007 0.000 0.991 185 G CA 0.398 45.498 45.100 0.001 0.000 0.689 185 G HN 0.625 nan 8.290 nan 0.000 0.522 186 Q N -0.446 119.355 119.800 0.002 0.000 2.397 186 Q HA 0.640 4.978 4.340 -0.002 0.000 0.275 186 Q C -0.240 175.759 176.000 -0.001 0.000 1.090 186 Q CA -0.473 55.338 55.803 0.013 0.000 0.809 186 Q CB 2.040 30.803 28.738 0.042 0.000 1.362 186 Q HN 0.235 nan 8.270 nan 0.000 0.431 187 S N 2.190 117.895 115.700 0.008 0.000 2.448 187 S HA 0.427 4.896 4.470 -0.002 0.000 0.279 187 S C -0.673 173.933 174.600 0.011 0.000 1.195 187 S CA -0.396 57.807 58.200 0.004 0.000 1.051 187 S CB -0.210 62.995 63.200 0.008 0.000 0.948 187 S HN 0.406 nan 8.310 nan 0.000 0.493 188 L N 6.763 127.985 121.223 -0.002 0.000 2.330 188 L HA 0.636 4.975 4.340 -0.002 0.000 0.271 188 L C -1.861 175.021 176.870 0.021 0.000 1.013 188 L CA -2.285 52.559 54.840 0.008 0.000 0.816 188 L CB 1.456 43.485 42.059 -0.049 0.000 1.287 188 L HN 0.480 nan 8.230 nan 0.000 0.435 189 P HA 0.161 nan 4.420 nan 0.000 0.276 189 P C -0.913 176.428 177.300 0.067 0.000 1.244 189 P CA -0.488 62.640 63.100 0.046 0.000 0.801 189 P CB 1.054 32.778 31.700 0.040 0.000 1.006 190 S N 0.982 116.724 115.700 0.069 0.000 2.474 190 S HA 0.311 4.780 4.470 -0.002 0.000 0.276 190 S C -0.161 174.535 174.600 0.160 0.000 1.227 190 S CA 0.226 58.476 58.200 0.083 0.000 1.050 190 S CB -0.543 62.690 63.200 0.054 0.000 0.939 190 S HN 0.625 nan 8.310 nan 0.000 0.490 191 H N 0.822 119.909 119.070 0.029 0.000 3.112 191 H HA 0.477 5.032 4.556 -0.002 0.000 0.347 191 H C -1.456 173.896 175.328 0.041 0.000 1.188 191 H CA -0.361 55.711 56.048 0.041 0.000 1.240 191 H CB 1.209 31.009 29.762 0.063 0.000 1.920 191 H HN 0.509 nan 8.280 nan 0.000 0.535 192 S N 2.997 118.419 115.700 -0.463 0.000 2.557 192 S HA 0.630 5.098 4.470 -0.002 0.000 0.291 192 S C -0.958 173.408 174.600 -0.390 0.000 1.116 192 S CA -0.425 57.600 58.200 -0.291 0.000 0.992 192 S CB 1.321 64.424 63.200 -0.163 0.000 1.028 192 S HN 0.741 nan 8.310 nan 0.000 0.484 193 V N 0.241 120.036 119.914 -0.198 0.000 2.962 193 V HA 0.728 4.846 4.120 -0.002 0.000 0.313 193 V C -1.134 174.927 176.094 -0.056 0.000 1.099 193 V CA -1.050 61.178 62.300 -0.120 0.000 0.971 193 V CB 1.551 33.341 31.823 -0.054 0.000 1.028 193 V HN 0.841 nan 8.190 nan 0.000 0.430 194 I N 2.948 123.500 120.570 -0.031 0.000 2.330 194 I HA 0.543 4.712 4.170 -0.002 0.000 0.289 194 I C -0.586 175.562 176.117 0.052 0.000 1.001 194 I CA -0.842 60.461 61.300 0.006 0.000 1.193 194 I CB 1.776 39.826 38.000 0.083 0.000 1.345 194 I HN 0.439 nan 8.210 nan 0.000 0.461 195 V N 8.312 128.282 119.914 0.093 0.000 2.435 195 V HA 0.366 4.485 4.120 -0.002 0.000 0.290 195 V C -2.079 174.084 176.094 0.114 0.000 1.030 195 V CA -1.864 60.479 62.300 0.072 0.000 0.881 195 V CB 1.435 33.278 31.823 0.034 0.000 0.983 195 V HN 0.551 nan 8.190 nan 0.000 0.445 196 P HA 0.178 nan 4.420 nan 0.000 0.272 196 P C 0.711 178.081 177.300 0.117 0.000 1.223 196 P CA -0.361 62.805 63.100 0.109 0.000 0.784 196 P CB 0.860 32.612 31.700 0.087 0.000 0.923 197 R N 2.662 123.229 120.500 0.112 0.000 2.133 197 R HA -0.242 4.097 4.340 -0.002 0.000 0.245 197 R C 1.846 178.200 176.300 0.091 0.000 1.137 197 R CA 1.998 58.160 56.100 0.103 0.000 0.947 197 R CB -0.363 29.996 30.300 0.097 0.000 0.865 197 R HN 0.356 nan 8.270 nan 0.000 0.437 198 K N -0.859 119.593 120.400 0.087 0.000 2.063 198 K HA -0.121 4.198 4.320 -0.002 0.000 0.208 198 K C 2.031 178.688 176.600 0.095 0.000 1.048 198 K CA 1.543 57.877 56.287 0.079 0.000 0.928 198 K CB -0.351 32.199 32.500 0.083 0.000 0.713 198 K HN 0.490 nan 8.250 nan 0.000 0.442 199 G N 0.755 109.649 108.800 0.156 0.000 2.418 199 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.217 199 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.217 199 G C 1.459 176.424 174.900 0.108 0.000 1.158 199 G CA 0.903 46.161 45.100 0.264 0.000 0.771 199 G HN 0.298 nan 8.290 nan 0.000 0.545 200 V N 0.596 120.574 119.914 0.106 0.000 2.407 200 V HA -0.114 4.004 4.120 -0.002 0.000 0.248 200 V C 2.614 178.732 176.094 0.040 0.000 1.055 200 V CA 1.824 64.192 62.300 0.112 0.000 1.049 200 V CB -0.355 31.591 31.823 0.204 0.000 0.662 200 V HN 0.399 nan 8.190 nan 0.000 0.455 201 I N 0.144 120.722 120.570 0.014 0.000 2.163 201 I HA -0.174 3.995 4.170 -0.002 0.000 0.243 201 I C 2.813 178.860 176.117 -0.117 0.000 1.085 201 I CA 1.946 63.230 61.300 -0.026 0.000 1.347 201 I CB -0.452 37.542 38.000 -0.010 0.000 1.044 201 I HN 0.324 nan 8.210 nan 0.000 0.408 202 E N 0.202 120.257 120.200 -0.242 0.000 2.106 202 E HA -0.171 4.178 4.350 -0.002 0.000 0.192 202 E C 2.153 178.452 176.600 -0.502 0.000 0.984 202 E CA 0.977 57.081 56.400 -0.495 0.000 0.806 202 E CB -0.374 28.721 29.700 -1.008 0.000 0.750 202 E HN 0.267 nan 8.360 nan 0.000 0.458 203 L N 0.293 121.278 121.223 -0.396 0.000 2.079 203 L HA -0.146 4.193 4.340 -0.002 0.000 0.210 203 L C 2.325 179.171 176.870 -0.040 0.000 1.081 203 L CA 1.406 56.159 54.840 -0.145 0.000 0.752 203 L CB -0.589 41.465 42.059 -0.008 0.000 0.896 203 L HN 0.154 nan 8.230 nan 0.000 0.433 204 M N -1.494 118.085 119.600 -0.034 0.000 2.193 204 M HA -0.077 4.402 4.480 -0.002 0.000 0.265 204 M C 2.182 178.464 176.300 -0.030 0.000 1.071 204 M CA 1.388 56.687 55.300 -0.001 0.000 1.140 204 M CB -0.255 32.355 32.600 0.017 0.000 1.369 204 M HN -0.003 nan 8.290 nan 0.000 0.423 205 R N 0.422 120.878 120.500 -0.075 0.000 2.120 205 R HA -0.085 4.254 4.340 -0.002 0.000 0.234 205 R C 2.092 178.333 176.300 -0.099 0.000 1.123 205 R CA 1.775 57.820 56.100 -0.093 0.000 0.975 205 R CB -1.136 29.086 30.300 -0.130 0.000 0.866 205 R HN 0.653 nan 8.270 nan 0.000 0.446 206 M N -0.648 118.909 119.600 -0.072 0.000 2.562 206 M HA 0.079 4.558 4.480 -0.002 0.000 0.257 206 M C -0.172 176.136 176.300 0.014 0.000 1.099 206 M CA 0.641 55.925 55.300 -0.026 0.000 1.099 206 M CB 0.014 32.722 32.600 0.180 0.000 1.427 206 M HN -0.229 nan 8.290 nan 0.000 0.489 207 L N 3.819 125.050 121.223 0.013 0.000 2.433 207 L HA 0.089 4.428 4.340 -0.002 0.000 0.275 207 L C 0.435 177.311 176.870 0.011 0.000 1.128 207 L CA 0.586 55.444 54.840 0.030 0.000 0.875 207 L CB 0.442 42.522 42.059 0.036 0.000 1.171 207 L HN 0.417 nan 8.230 nan 0.000 0.463 208 D N 0.192 120.603 120.400 0.018 0.000 2.328 208 D HA 0.216 4.854 4.640 -0.002 0.000 0.221 208 D C 1.391 177.701 176.300 0.016 0.000 1.072 208 D CA 0.573 54.578 54.000 0.008 0.000 0.850 208 D CB 0.422 41.226 40.800 0.006 0.000 0.922 208 D HN 0.650 nan 8.370 nan 0.000 0.516 209 G N -0.273 108.542 108.800 0.024 0.000 2.458 209 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.237 209 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.237 209 G C 0.921 175.838 174.900 0.027 0.000 1.113 209 G CA 0.237 45.352 45.100 0.025 0.000 0.655 209 G HN 0.807 nan 8.290 nan 0.000 0.513 210 G N -0.287 108.528 108.800 0.025 0.000 2.466 210 G HA2 0.348 4.307 3.960 -0.002 0.000 0.279 210 G HA3 0.348 4.307 3.960 -0.002 0.000 0.279 210 G C 0.770 175.687 174.900 0.029 0.000 1.410 210 G CA 0.851 45.965 45.100 0.025 0.000 1.065 210 G HN 0.227 nan 8.290 nan 0.000 0.547 211 D N -0.265 120.151 120.400 0.026 0.000 2.149 211 D HA -0.072 4.567 4.640 -0.002 0.000 0.201 211 D C 0.806 177.123 176.300 0.028 0.000 0.972 211 D CA 0.417 54.432 54.000 0.025 0.000 0.835 211 D CB -0.281 40.531 40.800 0.020 0.000 0.966 211 D HN 0.395 nan 8.370 nan 0.000 0.476 212 N N 2.552 121.271 118.700 0.032 0.000 2.223 212 N HA -0.017 4.722 4.740 -0.002 0.000 0.271 212 N C -2.459 173.077 175.510 0.043 0.000 1.315 212 N CA -0.600 52.472 53.050 0.036 0.000 0.835 212 N CB 0.650 39.166 38.487 0.049 0.000 1.066 212 N HN 0.089 nan 8.380 nan 0.000 0.486 213 P HA 0.151 nan 4.420 nan 0.000 0.278 213 P C -0.827 176.505 177.300 0.054 0.000 1.266 213 P CA -0.628 62.499 63.100 0.045 0.000 0.807 213 P CB 0.738 32.459 31.700 0.035 0.000 1.094 214 L N 1.437 122.702 121.223 0.070 0.000 2.292 214 L HA 0.497 4.836 4.340 -0.002 0.000 0.284 214 L C 0.153 177.048 176.870 0.041 0.000 1.065 214 L CA -0.451 54.435 54.840 0.076 0.000 0.806 214 L CB 0.525 42.644 42.059 0.101 0.000 1.175 214 L HN 0.220 nan 8.230 nan 0.000 0.431 215 R N 3.849 124.355 120.500 0.010 0.000 2.255 215 R HA 0.626 4.965 4.340 -0.002 0.000 0.326 215 R C -1.620 174.614 176.300 -0.109 0.000 0.986 215 R CA -0.453 55.609 56.100 -0.062 0.000 0.847 215 R CB 1.296 31.540 30.300 -0.093 0.000 1.111 215 R HN 0.481 nan 8.270 nan 0.000 0.452 216 V N 4.759 124.485 119.914 -0.313 0.000 2.459 216 V HA 0.548 4.667 4.120 -0.002 0.000 0.295 216 V C -1.299 174.537 176.094 -0.430 0.000 1.029 216 V CA -0.336 61.706 62.300 -0.431 0.000 0.874 216 V CB 1.783 33.304 31.823 -0.504 0.000 0.985 216 V HN 0.891 nan 8.190 nan 0.000 0.438 217 Q N 6.151 125.848 119.800 -0.172 0.000 2.337 217 Q HA 0.644 4.983 4.340 -0.002 0.000 0.270 217 Q C -1.331 174.727 176.000 0.096 0.000 1.043 217 Q CA -0.467 55.318 55.803 -0.031 0.000 0.794 217 Q CB 2.887 31.657 28.738 0.054 0.000 1.281 217 Q HN 0.798 nan 8.270 nan 0.000 0.446 218 I N 1.396 122.028 120.570 0.104 0.000 2.406 218 I HA 0.585 4.754 4.170 -0.002 0.000 0.290 218 I C 0.334 176.564 176.117 0.189 0.000 0.999 218 I CA -0.582 60.789 61.300 0.117 0.000 1.124 218 I CB 1.866 39.955 38.000 0.148 0.000 1.289 218 I HN 0.660 nan 8.210 nan 0.000 0.441 219 G N 2.045 110.955 108.800 0.183 0.000 2.887 219 G HA2 0.356 4.315 3.960 -0.002 0.000 0.277 219 G HA3 0.356 4.315 3.960 -0.002 0.000 0.277 219 G C 0.761 175.718 174.900 0.094 0.000 1.346 219 G CA -0.002 45.235 45.100 0.227 0.000 1.058 219 G HN 0.600 nan 8.290 nan 0.000 0.535 220 S N -1.397 114.363 115.700 0.100 0.000 2.423 220 S HA -0.067 4.402 4.470 -0.002 0.000 0.231 220 S C 1.172 175.783 174.600 0.020 0.000 1.014 220 S CA 1.481 59.731 58.200 0.084 0.000 0.965 220 S CB -0.130 63.115 63.200 0.075 0.000 0.785 220 S HN 0.498 nan 8.310 nan 0.000 0.495 221 N N 0.621 119.284 118.700 -0.061 0.000 2.143 221 N HA 0.358 5.096 4.740 -0.002 0.000 0.229 221 N C -1.206 174.114 175.510 -0.317 0.000 1.294 221 N CA -0.320 52.648 53.050 -0.137 0.000 0.883 221 N CB 0.689 39.116 38.487 -0.101 0.000 1.148 221 N HN 0.365 nan 8.380 nan 0.000 0.511 222 N N 0.096 118.495 118.700 -0.501 0.000 2.396 222 N HA 0.511 5.250 4.740 -0.002 0.000 0.275 222 N C -1.878 173.184 175.510 -0.747 0.000 1.218 222 N CA -0.636 51.890 53.050 -0.874 0.000 0.812 222 N CB 2.469 39.772 38.487 -1.973 0.000 1.592 222 N HN -0.058 nan 8.380 nan 0.000 0.480 223 I N 0.208 120.410 120.570 -0.614 0.000 2.608 223 I HA 0.561 4.730 4.170 -0.002 0.000 0.295 223 I C -1.274 174.645 176.117 -0.330 0.000 1.049 223 I CA -0.739 60.336 61.300 -0.375 0.000 1.063 223 I CB 1.539 39.378 38.000 -0.268 0.000 1.248 223 I HN 0.512 nan 8.210 nan 0.000 0.424 224 R N 5.886 126.321 120.500 -0.109 0.000 2.621 224 R HA 0.846 5.185 4.340 -0.002 0.000 0.284 224 R C -1.983 174.304 176.300 -0.022 0.000 0.998 224 R CA -0.555 55.522 56.100 -0.038 0.000 0.895 224 R CB 1.994 32.427 30.300 0.222 0.000 1.195 224 R HN 0.693 nan 8.270 nan 0.000 0.450 225 A N 3.203 126.027 122.820 0.006 0.000 2.343 225 A HA 0.401 4.720 4.320 -0.002 0.000 0.316 225 A C -1.673 175.956 177.584 0.074 0.000 1.104 225 A CA -0.623 51.451 52.037 0.061 0.000 0.768 225 A CB 1.037 20.114 19.000 0.129 0.000 1.213 225 A HN 0.918 nan 8.150 nan 0.000 0.456 226 H N 1.251 120.312 119.070 -0.015 0.000 2.589 226 H HA 0.621 5.176 4.556 -0.002 0.000 0.335 226 H C -1.166 174.179 175.328 0.028 0.000 1.019 226 H CA -0.702 55.335 56.048 -0.019 0.000 1.213 226 H CB 1.307 31.044 29.762 -0.041 0.000 1.472 226 H HN 0.608 nan 8.280 nan 0.000 0.508 227 V N 3.181 123.284 119.914 0.314 0.000 2.686 227 V HA 0.692 4.811 4.120 -0.002 0.000 0.306 227 V C 0.954 177.206 176.094 0.263 0.000 1.065 227 V CA -0.153 62.298 62.300 0.251 0.000 0.894 227 V CB 0.881 32.816 31.823 0.188 0.000 1.004 227 V HN 1.098 nan 8.190 nan 0.000 0.424 228 G N 3.246 112.161 108.800 0.192 0.000 2.651 228 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.315 228 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.315 228 G C 0.140 175.168 174.900 0.214 0.000 1.258 228 G CA 0.867 46.059 45.100 0.154 0.000 1.002 228 G HN 0.925 nan 8.290 nan 0.000 0.551 229 D N 0.445 120.942 120.400 0.162 0.000 2.587 229 D HA 0.373 5.011 4.640 -0.002 0.000 0.233 229 D C -0.352 176.032 176.300 0.139 0.000 1.213 229 D CA 0.091 54.169 54.000 0.131 0.000 0.827 229 D CB 0.235 41.079 40.800 0.074 0.000 1.006 229 D HN 0.153 nan 8.370 nan 0.000 0.490 230 F N 1.196 121.126 119.950 -0.034 0.000 2.520 230 F HA 0.486 5.012 4.527 -0.002 0.000 0.322 230 F C -1.265 174.445 175.800 -0.151 0.000 1.103 230 F CA -1.133 56.827 58.000 -0.066 0.000 0.926 230 F CB 1.119 40.112 39.000 -0.012 0.000 1.154 230 F HN -0.274 nan 8.300 nan 0.000 0.453 231 I N 7.034 127.017 120.570 -0.979 0.000 2.478 231 I HA 0.304 4.473 4.170 -0.002 0.000 0.287 231 I C -1.467 174.156 176.117 -0.822 0.000 1.042 231 I CA -0.513 60.326 61.300 -0.767 0.000 1.067 231 I CB 1.697 39.362 38.000 -0.559 0.000 1.233 231 I HN 0.464 nan 8.210 nan 0.000 0.431 232 F N 5.970 125.531 119.950 -0.649 0.000 2.444 232 F HA 0.763 5.288 4.527 -0.002 0.000 0.342 232 F C -0.088 175.603 175.800 -0.183 0.000 1.121 232 F CA -0.358 57.411 58.000 -0.386 0.000 0.997 232 F CB 1.531 40.414 39.000 -0.195 0.000 1.130 232 F HN 0.479 nan 8.300 nan 0.000 0.454 233 T N 3.790 117.767 114.554 -0.962 0.000 2.876 233 T HA 0.655 5.004 4.350 -0.002 0.000 0.289 233 T C -1.299 172.788 174.700 -1.022 0.000 1.014 233 T CA -0.471 61.127 62.100 -0.838 0.000 0.986 233 T CB 1.363 70.062 68.868 -0.281 0.000 1.021 233 T HN 0.790 nan 8.240 nan 0.000 0.458 234 S N 2.882 118.102 115.700 -0.801 0.000 2.536 234 S HA 0.551 5.020 4.470 -0.002 0.000 0.287 234 S C -0.621 173.743 174.600 -0.393 0.000 1.101 234 S CA -0.856 57.043 58.200 -0.501 0.000 0.950 234 S CB 1.077 64.094 63.200 -0.305 0.000 1.056 234 S HN 0.824 nan 8.310 nan 0.000 0.481 235 K N 2.524 122.759 120.400 -0.274 0.000 2.319 235 K HA 0.326 4.644 4.320 -0.002 0.000 0.265 235 K C -0.338 176.161 176.600 -0.168 0.000 1.000 235 K CA -0.089 56.056 56.287 -0.237 0.000 0.943 235 K CB 0.374 32.780 32.500 -0.158 0.000 0.950 235 K HN 0.530 nan 8.250 nan 0.000 0.485 236 L N 1.333 122.463 121.223 -0.154 0.000 2.400 236 L HA 0.455 4.794 4.340 -0.002 0.000 0.264 236 L C -0.092 176.770 176.870 -0.013 0.000 1.061 236 L CA -0.952 53.839 54.840 -0.081 0.000 0.799 236 L CB 1.389 43.394 42.059 -0.090 0.000 1.240 236 L HN 0.352 nan 8.230 nan 0.000 0.461 237 V N -0.707 119.236 119.914 0.049 0.000 2.581 237 V HA 0.421 4.540 4.120 -0.002 0.000 0.303 237 V C -0.677 175.513 176.094 0.159 0.000 1.041 237 V CA -0.597 61.782 62.300 0.131 0.000 0.907 237 V CB 1.902 33.859 31.823 0.224 0.000 0.994 237 V HN 0.645 nan 8.190 nan 0.000 0.442 238 D N 2.703 123.227 120.400 0.207 0.000 2.283 238 D HA 0.716 5.355 4.640 -0.002 0.000 0.248 238 D C 0.177 176.651 176.300 0.290 0.000 1.072 238 D CA 1.356 55.469 54.000 0.189 0.000 0.929 238 D CB 1.731 42.616 40.800 0.141 0.000 1.182 238 D HN 1.345 nan 8.370 nan 0.000 0.433 239 G N 1.085 109.942 108.800 0.096 0.000 2.333 239 G HA2 0.040 3.999 3.960 -0.002 0.000 0.330 239 G HA3 0.040 3.999 3.960 -0.002 0.000 0.330 239 G C -1.075 173.638 174.900 -0.310 0.000 1.465 239 G CA -0.989 44.036 45.100 -0.125 0.000 0.996 239 G HN 0.498 nan 8.290 nan 0.000 0.655 240 R N 0.831 120.979 120.500 -0.587 0.000 2.369 240 R HA 0.476 4.815 4.340 -0.002 0.000 0.310 240 R C -0.906 175.062 176.300 -0.554 0.000 1.141 240 R CA -0.808 55.040 56.100 -0.419 0.000 1.116 240 R CB 0.436 30.568 30.300 -0.280 0.000 1.135 240 R HN 0.360 nan 8.270 nan 0.000 0.529 241 F N 4.369 124.060 119.950 -0.431 0.000 2.529 241 F HA 0.208 4.733 4.527 -0.002 0.000 0.365 241 F C -1.481 174.231 175.800 -0.147 0.000 1.102 241 F CA -1.330 56.518 58.000 -0.253 0.000 1.271 241 F CB 0.554 39.494 39.000 -0.101 0.000 1.120 241 F HN 0.450 nan 8.300 nan 0.000 0.579 242 P HA -0.046 nan 4.420 nan 0.000 0.265 242 P C -1.183 176.153 177.300 0.061 0.000 1.187 242 P CA -0.017 62.999 63.100 -0.139 0.000 0.766 242 P CB 0.401 31.964 31.700 -0.227 0.000 0.820 243 D N 1.659 122.064 120.400 0.008 0.000 2.336 243 D HA -0.013 4.626 4.640 -0.002 0.000 0.249 243 D C 0.900 177.178 176.300 -0.036 0.000 1.213 243 D CA -0.288 53.710 54.000 -0.003 0.000 0.870 243 D CB 0.173 40.929 40.800 -0.073 0.000 1.076 243 D HN 0.409 nan 8.370 nan 0.000 0.483 244 Y N 3.842 124.149 120.300 0.011 0.000 2.333 244 Y HA -0.109 4.440 4.550 -0.002 0.000 0.290 244 Y C 1.710 177.594 175.900 -0.027 0.000 1.144 244 Y CA 0.944 59.036 58.100 -0.014 0.000 1.228 244 Y CB -0.278 38.166 38.460 -0.025 0.000 0.985 244 Y HN 0.273 nan 8.280 nan 0.000 0.542 245 R N 0.350 120.362 120.500 -0.814 0.000 2.148 245 R HA -0.032 4.307 4.340 -0.002 0.000 0.227 245 R C 1.873 178.029 176.300 -0.241 0.000 1.103 245 R CA 1.144 56.890 56.100 -0.589 0.000 0.983 245 R CB -0.186 29.778 30.300 -0.561 0.000 0.874 245 R HN 0.276 nan 8.270 nan 0.000 0.451 246 R N 0.373 120.765 120.500 -0.180 0.000 2.275 246 R HA 0.009 4.348 4.340 -0.002 0.000 0.199 246 R C 2.097 178.362 176.300 -0.057 0.000 0.989 246 R CA 0.626 56.667 56.100 -0.098 0.000 1.016 246 R CB -0.432 29.817 30.300 -0.085 0.000 0.918 246 R HN 0.239 nan 8.270 nan 0.000 0.473 247 V N -0.020 119.869 119.914 -0.041 0.000 2.992 247 V HA 0.157 4.276 4.120 -0.002 0.000 0.250 247 V C 0.828 176.931 176.094 0.015 0.000 1.090 247 V CA 0.259 62.555 62.300 -0.006 0.000 1.101 247 V CB -0.085 31.736 31.823 -0.002 0.000 0.743 247 V HN 0.032 nan 8.190 nan 0.000 0.468 248 L N 2.905 124.142 121.223 0.023 0.000 2.559 248 L HA 0.213 4.552 4.340 -0.002 0.000 0.274 248 L C -1.894 174.991 176.870 0.026 0.000 1.205 248 L CA -1.262 53.600 54.840 0.037 0.000 0.907 248 L CB -0.447 41.641 42.059 0.049 0.000 1.153 248 L HN 0.220 nan 8.230 nan 0.000 0.490 249 P HA -0.049 nan 4.420 nan 0.000 0.264 249 P C 0.225 177.547 177.300 0.036 0.000 1.183 249 P CA -0.070 63.056 63.100 0.043 0.000 0.763 249 P CB 0.446 32.184 31.700 0.064 0.000 0.807 250 K N 2.044 122.460 120.400 0.026 0.000 2.097 250 K HA -0.154 4.164 4.320 -0.002 0.000 0.206 250 K C 0.487 177.106 176.600 0.032 0.000 1.049 250 K CA 1.404 57.703 56.287 0.019 0.000 0.933 250 K CB -0.161 32.344 32.500 0.009 0.000 0.717 250 K HN 0.249 nan 8.250 nan 0.000 0.442 251 N N 0.486 119.213 118.700 0.044 0.000 2.884 251 N HA 0.153 4.891 4.740 -0.002 0.000 0.211 251 N C -2.936 172.616 175.510 0.070 0.000 1.442 251 N CA -1.437 51.643 53.050 0.050 0.000 0.757 251 N CB 1.293 39.798 38.487 0.029 0.000 1.461 251 N HN -0.022 nan 8.380 nan 0.000 0.557 252 P HA 0.271 nan 4.420 nan 0.000 0.225 252 P C -0.329 177.093 177.300 0.203 0.000 1.830 252 P CA -0.181 63.009 63.100 0.150 0.000 1.051 252 P CB 0.068 31.863 31.700 0.159 0.000 1.929 253 D N 0.099 120.545 120.400 0.078 0.000 2.340 253 D HA -0.055 4.584 4.640 -0.002 0.000 0.220 253 D C 0.042 176.284 176.300 -0.097 0.000 1.039 253 D CA 0.170 54.112 54.000 -0.097 0.000 0.866 253 D CB -0.035 40.706 40.800 -0.099 0.000 0.913 253 D HN 0.203 nan 8.370 nan 0.000 0.523 254 K N 0.859 121.338 120.400 0.133 0.000 2.273 254 K HA 0.199 4.517 4.320 -0.002 0.000 0.287 254 K C -0.517 176.366 176.600 0.472 0.000 1.089 254 K CA -0.244 56.212 56.287 0.281 0.000 0.909 254 K CB 0.393 33.109 32.500 0.359 0.000 1.123 254 K HN 0.331 nan 8.250 nan 0.000 0.473 255 H N 2.891 122.107 119.070 0.244 0.000 2.541 255 H HA 0.228 4.783 4.556 -0.002 0.000 0.316 255 H C -0.769 174.754 175.328 0.324 0.000 1.043 255 H CA -0.854 55.319 56.048 0.208 0.000 1.232 255 H CB 1.391 31.221 29.762 0.114 0.000 1.406 255 H HN 0.318 nan 8.280 nan 0.000 0.469 256 L N 3.787 125.223 121.223 0.356 0.000 2.307 256 L HA 0.385 4.724 4.340 -0.002 0.000 0.284 256 L C -0.692 176.266 176.870 0.147 0.000 1.023 256 L CA -0.527 54.475 54.840 0.270 0.000 0.810 256 L CB 1.209 43.326 42.059 0.097 0.000 1.231 256 L HN 0.633 nan 8.230 nan 0.000 0.423 257 E N 4.227 124.506 120.200 0.132 0.000 2.210 257 E HA 0.751 5.100 4.350 -0.002 0.000 0.266 257 E C -1.258 175.381 176.600 0.066 0.000 0.883 257 E CA -0.826 55.623 56.400 0.081 0.000 0.761 257 E CB 2.239 31.983 29.700 0.072 0.000 1.156 257 E HN 0.724 nan 8.360 nan 0.000 0.412 258 A N 1.643 124.491 122.820 0.048 0.000 2.587 258 A HA 0.733 5.052 4.320 -0.002 0.000 0.293 258 A C -0.273 177.327 177.584 0.027 0.000 1.087 258 A CA -0.515 51.544 52.037 0.036 0.000 0.692 258 A CB 1.537 20.559 19.000 0.036 0.000 1.291 258 A HN 0.597 nan 8.150 nan 0.000 0.407 259 G N -0.455 108.356 108.800 0.019 0.000 2.365 259 G HA2 0.348 4.307 3.960 -0.002 0.000 0.249 259 G HA3 0.348 4.307 3.960 -0.002 0.000 0.249 259 G C 1.051 175.960 174.900 0.014 0.000 1.288 259 G CA 0.453 45.561 45.100 0.013 0.000 0.887 259 G HN 1.255 nan 8.290 nan 0.000 0.524 260 C N 1.988 121.293 119.300 0.009 0.000 2.413 260 C HA -0.097 4.362 4.460 -0.002 0.000 0.277 260 C C 2.374 177.368 174.990 0.006 0.000 1.228 260 C CA 1.643 60.663 59.018 0.005 0.000 1.731 260 C CB -0.622 27.111 27.740 -0.011 0.000 2.042 260 C HN 0.781 nan 8.230 nan 0.000 0.468 261 D N 0.288 120.687 120.400 -0.001 0.000 2.117 261 D HA -0.076 4.562 4.640 -0.002 0.000 0.198 261 D C 2.073 178.374 176.300 0.003 0.000 0.982 261 D CA 0.875 54.874 54.000 -0.002 0.000 0.828 261 D CB -0.533 40.263 40.800 -0.007 0.000 0.967 261 D HN 0.296 nan 8.370 nan 0.000 0.464 262 L N 0.627 121.849 121.223 -0.000 0.000 2.012 262 L HA -0.144 4.194 4.340 -0.002 0.000 0.210 262 L C 2.379 179.240 176.870 -0.016 0.000 1.073 262 L CA 1.109 55.943 54.840 -0.010 0.000 0.748 262 L CB -1.151 40.900 42.059 -0.013 0.000 0.891 262 L HN 0.076 nan 8.230 nan 0.000 0.431 263 L N -0.447 120.779 121.223 0.005 0.000 2.056 263 L HA -0.200 4.139 4.340 -0.002 0.000 0.207 263 L C 2.583 179.531 176.870 0.130 0.000 1.078 263 L CA 1.721 56.574 54.840 0.022 0.000 0.749 263 L CB -0.626 41.492 42.059 0.099 0.000 0.901 263 L HN 0.228 nan 8.230 nan 0.000 0.433 264 K N -1.029 119.445 120.400 0.124 0.000 2.032 264 K HA -0.236 4.083 4.320 -0.002 0.000 0.209 264 K C 2.076 178.736 176.600 0.099 0.000 1.048 264 K CA 1.960 58.322 56.287 0.126 0.000 0.927 264 K CB -0.097 32.424 32.500 0.034 0.000 0.712 264 K HN 0.478 nan 8.250 nan 0.000 0.441 265 Q N -0.515 119.309 119.800 0.040 0.000 2.119 265 Q HA -0.101 4.238 4.340 -0.002 0.000 0.201 265 Q C 2.115 178.118 176.000 0.006 0.000 0.972 265 Q CA 1.117 56.931 55.803 0.019 0.000 0.847 265 Q CB -0.072 28.666 28.738 0.001 0.000 0.903 265 Q HN 0.390 nan 8.270 nan 0.000 0.433 266 A N 0.795 123.592 122.820 -0.039 0.000 1.865 266 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 266 A C 1.774 179.296 177.584 -0.104 0.000 1.191 266 A CA 1.311 53.278 52.037 -0.117 0.000 0.623 266 A CB -0.818 18.043 19.000 -0.232 0.000 0.826 266 A HN 0.276 nan 8.150 nan 0.000 0.444 267 F N 0.195 120.144 119.950 -0.003 0.000 2.126 267 F HA -0.120 4.406 4.527 -0.002 0.000 0.299 267 F C 2.840 178.636 175.800 -0.006 0.000 1.096 267 F CA 0.961 58.960 58.000 -0.001 0.000 1.255 267 F CB -0.774 38.219 39.000 -0.011 0.000 0.997 267 F HN 0.261 nan 8.300 nan 0.000 0.479 268 A N -0.012 122.912 122.820 0.174 0.000 1.902 268 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 268 A C 2.346 179.964 177.584 0.056 0.000 1.181 268 A CA 1.610 53.699 52.037 0.087 0.000 0.623 268 A CB -0.612 18.417 19.000 0.050 0.000 0.818 268 A HN 0.320 nan 8.150 nan 0.000 0.443 269 R N -0.660 119.863 120.500 0.039 0.000 2.075 269 R HA -0.035 4.304 4.340 -0.002 0.000 0.232 269 R C 2.514 178.831 176.300 0.029 0.000 1.126 269 R CA 1.157 57.270 56.100 0.021 0.000 0.963 269 R CB -0.468 29.833 30.300 0.002 0.000 0.858 269 R HN 0.500 nan 8.270 nan 0.000 0.435 270 A N 1.398 124.242 122.820 0.040 0.000 1.933 270 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 270 A C 2.373 179.997 177.584 0.068 0.000 1.175 270 A CA 1.640 53.708 52.037 0.051 0.000 0.628 270 A CB -0.616 18.419 19.000 0.059 0.000 0.814 270 A HN 0.399 nan 8.150 nan 0.000 0.444 271 A N 0.174 123.045 122.820 0.085 0.000 1.978 271 A HA -0.136 4.183 4.320 -0.002 0.000 0.220 271 A C 2.017 179.622 177.584 0.035 0.000 1.170 271 A CA 1.523 53.599 52.037 0.065 0.000 0.636 271 A CB -0.737 18.298 19.000 0.060 0.000 0.810 271 A HN 0.559 nan 8.150 nan 0.000 0.448 272 I N -0.991 119.595 120.570 0.028 0.000 2.248 272 I HA -0.221 3.947 4.170 -0.002 0.000 0.248 272 I C 1.078 177.203 176.117 0.014 0.000 1.107 272 I CA 0.849 62.158 61.300 0.015 0.000 1.373 272 I CB -0.228 37.779 38.000 0.011 0.000 1.055 272 I HN 0.170 nan 8.210 nan 0.000 0.418 273 L N 0.665 121.901 121.223 0.021 0.000 2.791 273 L HA 0.192 4.530 4.340 -0.002 0.000 0.239 273 L C 0.965 177.851 176.870 0.028 0.000 1.203 273 L CA 0.118 54.970 54.840 0.020 0.000 1.002 273 L CB -1.241 40.829 42.059 0.019 0.000 1.295 273 L HN 0.175 nan 8.230 nan 0.000 0.504 274 S N -1.517 114.202 115.700 0.032 0.000 2.672 274 S HA 0.275 4.744 4.470 -0.002 0.000 0.276 274 S C 0.413 175.027 174.600 0.024 0.000 1.207 274 S CA -0.701 57.523 58.200 0.040 0.000 1.002 274 S CB 1.287 64.517 63.200 0.050 0.000 0.998 274 S HN 0.294 nan 8.310 nan 0.000 0.542 275 N N 1.255 119.978 118.700 0.039 0.000 2.365 275 N HA -0.059 4.680 4.740 -0.002 0.000 0.265 275 N C 0.888 176.371 175.510 -0.046 0.000 1.288 275 N CA 0.383 53.438 53.050 0.009 0.000 0.869 275 N CB 0.298 38.834 38.487 0.082 0.000 1.071 275 N HN 0.761 nan 8.380 nan 0.000 0.480 276 E N 2.788 122.939 120.200 -0.082 0.000 2.160 276 E HA -0.201 4.148 4.350 -0.002 0.000 0.195 276 E C 1.200 177.707 176.600 -0.155 0.000 0.991 276 E CA 0.846 57.188 56.400 -0.096 0.000 0.810 276 E CB 0.235 29.883 29.700 -0.086 0.000 0.742 276 E HN 0.507 nan 8.360 nan 0.000 0.466 277 K N 0.158 120.386 120.400 -0.287 0.000 2.076 277 K HA -0.035 4.284 4.320 -0.002 0.000 0.204 277 K C 1.605 177.978 176.600 -0.378 0.000 1.051 277 K CA 0.982 56.999 56.287 -0.450 0.000 0.949 277 K CB 0.096 32.116 32.500 -0.800 0.000 0.726 277 K HN 0.097 nan 8.250 nan 0.000 0.443 278 F N 0.619 120.542 119.950 -0.045 0.000 2.582 278 F HA 0.252 4.778 4.527 -0.002 0.000 0.290 278 F C 0.755 176.508 175.800 -0.079 0.000 1.115 278 F CA -0.074 57.890 58.000 -0.060 0.000 1.445 278 F CB 0.132 39.106 39.000 -0.043 0.000 1.126 278 F HN -0.068 nan 8.300 nan 0.000 0.574 279 R N 0.057 120.607 120.500 0.084 0.000 3.770 279 R HA -0.144 4.195 4.340 -0.002 0.000 0.305 279 R C 0.519 176.842 176.300 0.038 0.000 1.184 279 R CA 0.663 56.776 56.100 0.022 0.000 0.823 279 R CB -2.569 27.703 30.300 -0.047 0.000 1.285 279 R HN 0.388 nan 8.270 nan 0.000 0.499 280 G N 0.677 109.525 108.800 0.080 0.000 2.403 280 G HA2 0.460 4.418 3.960 -0.002 0.000 0.259 280 G HA3 0.460 4.418 3.960 -0.002 0.000 0.259 280 G C 0.408 175.355 174.900 0.078 0.000 1.244 280 G CA 0.105 45.243 45.100 0.064 0.000 0.849 280 G HN 0.206 nan 8.290 nan 0.000 0.532 281 V N 0.216 120.189 119.914 0.098 0.000 2.914 281 V HA 0.766 4.885 4.120 -0.002 0.000 0.314 281 V C -0.344 175.812 176.094 0.103 0.000 1.084 281 V CA -1.610 60.773 62.300 0.140 0.000 0.963 281 V CB 2.083 34.056 31.823 0.251 0.000 1.025 281 V HN 0.741 nan 8.190 nan 0.000 0.432 282 R N 2.343 122.892 120.500 0.080 0.000 2.445 282 R HA 0.728 5.067 4.340 -0.002 0.000 0.308 282 R C -1.678 174.596 176.300 -0.044 0.000 0.961 282 R CA -0.735 55.334 56.100 -0.051 0.000 0.862 282 R CB 1.952 32.187 30.300 -0.108 0.000 1.144 282 R HN 0.610 nan 8.270 nan 0.000 0.447 283 L N 3.609 124.744 121.223 -0.146 0.000 2.296 283 L HA 0.363 4.702 4.340 -0.002 0.000 0.286 283 L C -0.963 175.707 176.870 -0.334 0.000 1.023 283 L CA -0.347 54.448 54.840 -0.075 0.000 0.812 283 L CB 0.814 42.925 42.059 0.088 0.000 1.223 283 L HN 0.465 nan 8.230 nan 0.000 0.421 284 Y N 3.012 123.311 120.300 -0.001 0.000 2.402 284 Y HA 0.502 5.051 4.550 -0.002 0.000 0.332 284 Y C 0.071 175.945 175.900 -0.043 0.000 0.960 284 Y CA -0.933 57.156 58.100 -0.018 0.000 1.228 284 Y CB 1.688 40.140 38.460 -0.012 0.000 1.120 284 Y HN 0.330 nan 8.280 nan 0.000 0.491 285 V N 3.727 123.647 119.914 0.010 0.000 2.394 285 V HA 0.884 5.003 4.120 -0.002 0.000 0.282 285 V C -0.374 175.705 176.094 -0.026 0.000 1.031 285 V CA 0.008 62.237 62.300 -0.118 0.000 0.881 285 V CB 0.840 32.432 31.823 -0.385 0.000 0.982 285 V HN 0.776 nan 8.190 nan 0.000 0.451 286 S N 3.286 119.018 115.700 0.054 0.000 2.776 286 S HA 0.490 4.959 4.470 -0.002 0.000 0.292 286 S C -0.411 174.365 174.600 0.292 0.000 1.187 286 S CA -0.753 57.562 58.200 0.192 0.000 0.834 286 S CB 1.203 64.477 63.200 0.124 0.000 1.199 286 S HN 1.040 nan 8.310 nan 0.000 0.514 287 E N 1.007 121.345 120.200 0.229 0.000 2.498 287 E HA 0.012 4.361 4.350 -0.002 0.000 0.252 287 E C -0.376 176.316 176.600 0.153 0.000 1.025 287 E CA 0.326 56.838 56.400 0.187 0.000 0.938 287 E CB -0.274 29.479 29.700 0.089 0.000 0.947 287 E HN 0.550 nan 8.360 nan 0.000 0.478 288 N N 2.802 121.612 118.700 0.184 0.000 2.693 288 N HA -0.265 4.474 4.740 -0.002 0.000 0.249 288 N C -0.960 174.609 175.510 0.098 0.000 1.119 288 N CA 1.426 54.554 53.050 0.131 0.000 0.717 288 N CB -0.935 37.599 38.487 0.079 0.000 1.071 288 N HN 0.735 nan 8.380 nan 0.000 0.555 289 Q N -0.166 119.695 119.800 0.102 0.000 2.340 289 Q HA 0.585 4.924 4.340 -0.002 0.000 0.276 289 Q C -1.912 174.107 176.000 0.032 0.000 1.048 289 Q CA -0.852 54.984 55.803 0.055 0.000 0.832 289 Q CB 1.591 30.357 28.738 0.047 0.000 1.373 289 Q HN 0.166 nan 8.270 nan 0.000 0.409 290 L N 2.981 124.209 121.223 0.008 0.000 2.381 290 L HA 0.586 4.925 4.340 -0.002 0.000 0.274 290 L C -1.577 175.293 176.870 0.001 0.000 0.988 290 L CA -0.148 54.689 54.840 -0.005 0.000 0.824 290 L CB 1.731 43.770 42.059 -0.032 0.000 1.263 290 L HN 0.621 nan 8.230 nan 0.000 0.410 291 K N 5.548 125.983 120.400 0.057 0.000 2.206 291 K HA 0.651 4.970 4.320 -0.002 0.000 0.264 291 K C -1.363 175.312 176.600 0.125 0.000 0.967 291 K CA -0.476 55.854 56.287 0.072 0.000 0.844 291 K CB 0.978 33.524 32.500 0.077 0.000 1.099 291 K HN 0.715 nan 8.250 nan 0.000 0.441 292 I N 3.930 124.520 120.570 0.032 0.000 2.406 292 I HA 0.245 4.414 4.170 -0.002 0.000 0.290 292 I C -0.134 176.030 176.117 0.078 0.000 0.999 292 I CA -0.684 60.632 61.300 0.025 0.000 1.124 292 I CB 1.987 39.870 38.000 -0.195 0.000 1.289 292 I HN 0.706 nan 8.210 nan 0.000 0.441 293 T N 2.643 117.292 114.554 0.159 0.000 2.907 293 T HA 0.918 5.267 4.350 -0.002 0.000 0.292 293 T C -0.691 174.081 174.700 0.119 0.000 1.043 293 T CA -0.840 61.341 62.100 0.135 0.000 1.003 293 T CB 2.330 71.309 68.868 0.184 0.000 1.084 293 T HN 0.719 nan 8.240 nan 0.000 0.483 294 A N 2.374 125.246 122.820 0.087 0.000 2.549 294 A HA 0.838 5.156 4.320 -0.002 0.000 0.297 294 A C -0.809 176.811 177.584 0.060 0.000 1.061 294 A CA -1.076 51.008 52.037 0.079 0.000 0.690 294 A CB 1.311 20.356 19.000 0.076 0.000 1.287 294 A HN 1.180 nan 8.150 nan 0.000 0.402 295 N N 0.413 119.148 118.700 0.057 0.000 2.525 295 N HA 0.598 5.337 4.740 -0.002 0.000 0.270 295 N C -1.406 174.131 175.510 0.044 0.000 1.321 295 N CA -0.693 52.383 53.050 0.045 0.000 0.797 295 N CB 1.727 40.239 38.487 0.042 0.000 1.529 295 N HN 0.695 nan 8.380 nan 0.000 0.491 296 N N -1.290 117.430 118.700 0.033 0.000 2.701 296 N HA 0.525 5.264 4.740 -0.002 0.000 0.290 296 N C -2.563 172.963 175.510 0.025 0.000 1.338 296 N CA -1.675 51.392 53.050 0.029 0.000 0.799 296 N CB 0.363 38.859 38.487 0.014 0.000 1.491 296 N HN 0.162 nan 8.380 nan 0.000 0.540 297 P HA -0.045 nan 4.420 nan 0.000 0.220 297 P C 0.083 177.389 177.300 0.011 0.000 1.148 297 P CA 1.261 64.371 63.100 0.017 0.000 0.803 297 P CB 0.154 31.859 31.700 0.008 0.000 0.782 298 E N -0.184 120.020 120.200 0.006 0.000 2.511 298 E HA -0.066 4.283 4.350 -0.002 0.000 0.196 298 E C 0.444 177.048 176.600 0.007 0.000 1.066 298 E CA 0.182 56.584 56.400 0.004 0.000 0.871 298 E CB -0.519 29.181 29.700 0.001 0.000 0.863 298 E HN 0.180 nan 8.360 nan 0.000 0.520 299 Q N -1.011 118.796 119.800 0.012 0.000 2.481 299 Q HA -0.236 4.103 4.340 -0.002 0.000 0.258 299 Q C -0.737 175.270 176.000 0.011 0.000 0.961 299 Q CA 0.959 56.770 55.803 0.013 0.000 1.121 299 Q CB -2.382 26.362 28.738 0.010 0.000 1.503 299 Q HN 0.520 nan 8.270 nan 0.000 0.544 300 E N 1.006 121.212 120.200 0.011 0.000 2.373 300 E HA 0.333 4.682 4.350 -0.002 0.000 0.263 300 E C 0.171 176.779 176.600 0.014 0.000 1.073 300 E CA -0.070 56.336 56.400 0.009 0.000 0.894 300 E CB 0.709 30.413 29.700 0.007 0.000 1.008 300 E HN 0.207 nan 8.360 nan 0.000 0.420 301 E N 0.751 120.958 120.200 0.012 0.000 2.308 301 E HA 0.561 4.909 4.350 -0.002 0.000 0.275 301 E C -1.986 174.621 176.600 0.013 0.000 0.890 301 E CA -0.734 55.676 56.400 0.016 0.000 0.754 301 E CB 1.578 31.285 29.700 0.012 0.000 1.207 301 E HN 0.476 nan 8.360 nan 0.000 0.426 302 A N 3.659 126.491 122.820 0.020 0.000 2.355 302 A HA 0.766 5.085 4.320 -0.002 0.000 0.324 302 A C -0.999 176.594 177.584 0.014 0.000 1.117 302 A CA -0.614 51.432 52.037 0.014 0.000 0.785 302 A CB 1.404 20.415 19.000 0.018 0.000 1.254 302 A HN 0.679 nan 8.150 nan 0.000 0.453 303 E N 1.308 121.508 120.200 -0.000 0.000 2.290 303 E HA 0.423 4.772 4.350 -0.002 0.000 0.274 303 E C -1.496 175.090 176.600 -0.023 0.000 0.889 303 E CA -0.463 55.933 56.400 -0.007 0.000 0.760 303 E CB 1.387 31.076 29.700 -0.019 0.000 1.206 303 E HN 0.604 nan 8.360 nan 0.000 0.419 304 E N 4.415 124.594 120.200 -0.036 0.000 2.222 304 E HA 0.408 4.757 4.350 -0.002 0.000 0.267 304 E C -0.416 176.149 176.600 -0.058 0.000 0.884 304 E CA -0.831 55.534 56.400 -0.059 0.000 0.764 304 E CB 1.936 31.574 29.700 -0.103 0.000 1.169 304 E HN 0.448 nan 8.360 nan 0.000 0.413 305 I N 3.624 124.164 120.570 -0.050 0.000 2.433 305 I HA 0.431 4.599 4.170 -0.002 0.000 0.292 305 I C 0.009 176.100 176.117 -0.044 0.000 1.001 305 I CA -0.788 60.487 61.300 -0.041 0.000 1.119 305 I CB 0.994 38.977 38.000 -0.029 0.000 1.289 305 I HN 0.322 nan 8.210 nan 0.000 0.438 306 L N 2.946 124.142 121.223 -0.044 0.000 2.354 306 L HA 0.651 4.989 4.340 -0.002 0.000 0.269 306 L C -0.669 176.194 176.870 -0.011 0.000 1.005 306 L CA -1.040 53.779 54.840 -0.035 0.000 0.819 306 L CB 1.985 44.011 42.059 -0.055 0.000 1.311 306 L HN 0.319 nan 8.230 nan 0.000 0.423 307 D N 1.717 122.116 120.400 -0.002 0.000 2.390 307 D HA 0.471 5.110 4.640 -0.002 0.000 0.249 307 D C -0.269 176.044 176.300 0.023 0.000 1.144 307 D CA 0.224 54.233 54.000 0.014 0.000 0.880 307 D CB 2.383 43.191 40.800 0.014 0.000 1.182 307 D HN 0.202 nan 8.370 nan 0.000 0.451 308 V N 1.418 121.358 119.914 0.043 0.000 3.159 308 V HA 0.343 4.462 4.120 -0.002 0.000 0.308 308 V C -0.361 175.787 176.094 0.090 0.000 1.190 308 V CA -0.701 61.635 62.300 0.060 0.000 1.037 308 V CB 2.707 34.564 31.823 0.056 0.000 1.060 308 V HN 0.517 nan 8.190 nan 0.000 0.437 309 T N 3.122 117.739 114.554 0.105 0.000 2.738 309 T HA 0.568 4.917 4.350 -0.002 0.000 0.298 309 T C -1.431 173.397 174.700 0.213 0.000 0.962 309 T CA 0.055 62.229 62.100 0.124 0.000 0.972 309 T CB -0.028 68.893 68.868 0.089 0.000 0.928 309 T HN 0.520 nan 8.240 nan 0.000 0.474 310 Y N 1.856 122.184 120.300 0.047 0.000 2.399 310 Y HA 0.498 5.047 4.550 -0.002 0.000 0.327 310 Y C -0.851 175.076 175.900 0.044 0.000 1.111 310 Y CA -0.735 57.398 58.100 0.055 0.000 1.047 310 Y CB 1.612 40.108 38.460 0.060 0.000 1.259 310 Y HN 0.563 nan 8.280 nan 0.000 0.434 311 S N 3.054 118.422 115.700 -0.553 0.000 2.607 311 S HA 0.927 5.396 4.470 -0.002 0.000 0.303 311 S C -0.262 173.820 174.600 -0.862 0.000 1.086 311 S CA -0.017 57.893 58.200 -0.483 0.000 0.995 311 S CB 1.708 64.762 63.200 -0.244 0.000 1.084 311 S HN 1.511 nan 8.310 nan 0.000 0.507 312 G N 0.740 109.250 108.800 -0.484 0.000 2.566 312 G HA2 0.328 4.287 3.960 -0.002 0.000 0.599 312 G HA3 0.328 4.287 3.960 -0.002 0.000 0.599 312 G C -0.392 174.418 174.900 -0.149 0.000 1.292 312 G CA -0.520 44.363 45.100 -0.362 0.000 0.922 312 G HN 1.190 nan 8.290 nan 0.000 0.514 313 A N -0.232 122.614 122.820 0.042 0.000 2.407 313 A HA 0.604 4.923 4.320 -0.002 0.000 0.248 313 A C 0.666 178.411 177.584 0.268 0.000 1.082 313 A CA 0.568 52.684 52.037 0.130 0.000 0.785 313 A CB 0.140 19.195 19.000 0.092 0.000 1.020 313 A HN 0.772 nan 8.150 nan 0.000 0.489 314 E N 0.251 120.568 120.200 0.195 0.000 2.398 314 E HA 0.380 4.728 4.350 -0.002 0.000 0.263 314 E C -0.095 176.576 176.600 0.118 0.000 1.046 314 E CA 0.528 57.032 56.400 0.173 0.000 0.908 314 E CB 0.499 30.274 29.700 0.125 0.000 0.963 314 E HN 0.690 nan 8.360 nan 0.000 0.431 315 M N -0.173 119.471 119.600 0.073 0.000 2.562 315 M HA 0.433 4.912 4.480 -0.002 0.000 0.281 315 M C -1.450 174.831 176.300 -0.032 0.000 1.195 315 M CA -0.851 54.464 55.300 0.025 0.000 0.888 315 M CB 2.079 34.694 32.600 0.026 0.000 1.731 315 M HN 0.283 nan 8.290 nan 0.000 0.493 316 E N 1.715 121.864 120.200 -0.085 0.000 2.212 316 E HA 0.846 5.195 4.350 -0.002 0.000 0.268 316 E C -2.002 174.464 176.600 -0.223 0.000 0.902 316 E CA -0.927 55.332 56.400 -0.235 0.000 0.779 316 E CB 2.565 32.108 29.700 -0.262 0.000 1.172 316 E HN 0.747 nan 8.360 nan 0.000 0.409 317 I N 2.216 122.615 120.570 -0.285 0.000 2.775 317 I HA 0.550 4.719 4.170 -0.002 0.000 0.295 317 I C -0.916 174.960 176.117 -0.401 0.000 1.287 317 I CA -0.550 60.556 61.300 -0.323 0.000 1.029 317 I CB 1.934 39.762 38.000 -0.287 0.000 1.282 317 I HN 0.633 nan 8.210 nan 0.000 0.426 318 G N 5.307 113.813 108.800 -0.490 0.000 2.400 318 G HA2 0.720 4.679 3.960 -0.002 0.000 0.333 318 G HA3 0.720 4.679 3.960 -0.002 0.000 0.333 318 G C -1.672 172.827 174.900 -0.668 0.000 1.143 318 G CA -0.345 44.516 45.100 -0.399 0.000 0.914 318 G HN 0.422 nan 8.290 nan 0.000 0.480 319 F N 0.043 119.985 119.950 -0.015 0.000 2.588 319 F HA 0.333 4.859 4.527 -0.003 0.000 0.310 319 F C 0.216 175.985 175.800 -0.052 0.000 1.082 319 F CA -1.263 56.724 58.000 -0.021 0.000 0.929 319 F CB 2.263 41.236 39.000 -0.046 0.000 1.254 319 F HN 0.348 nan 8.300 nan 0.000 0.455 320 N N 1.804 120.595 118.700 0.152 0.000 2.434 320 N HA -0.031 4.708 4.740 -0.002 0.000 0.268 320 N C 0.758 176.210 175.510 -0.096 0.000 1.256 320 N CA 0.363 53.361 53.050 -0.087 0.000 0.914 320 N CB 1.507 39.730 38.487 -0.439 0.000 1.088 320 N HN 0.667 nan 8.380 nan 0.000 0.478 321 V N 3.841 123.706 119.914 -0.081 0.000 2.515 321 V HA -0.187 3.932 4.120 -0.002 0.000 0.250 321 V C 2.004 178.011 176.094 -0.145 0.000 1.058 321 V CA 1.924 64.162 62.300 -0.102 0.000 1.064 321 V CB -0.389 31.437 31.823 0.005 0.000 0.675 321 V HN 0.752 nan 8.190 nan 0.000 0.461 322 S N -0.615 114.994 115.700 -0.151 0.000 2.374 322 S HA -0.205 4.263 4.470 -0.002 0.000 0.227 322 S C 1.761 176.365 174.600 0.008 0.000 1.037 322 S CA 2.025 60.165 58.200 -0.101 0.000 1.024 322 S CB -0.451 62.667 63.200 -0.137 0.000 0.861 322 S HN 0.748 nan 8.310 nan 0.000 0.456 323 Y N 0.833 121.103 120.300 -0.051 0.000 2.181 323 Y HA -0.074 4.476 4.550 -0.001 0.000 0.288 323 Y C 2.693 178.501 175.900 -0.154 0.000 1.146 323 Y CA 0.354 58.428 58.100 -0.043 0.000 1.164 323 Y CB -1.458 36.994 38.460 -0.014 0.000 0.982 323 Y HN 0.244 nan 8.280 nan 0.000 0.515 324 V N -0.592 119.241 119.914 -0.135 0.000 2.453 324 V HA -0.167 3.952 4.120 -0.002 0.000 0.247 324 V C 2.097 178.000 176.094 -0.319 0.000 1.048 324 V CA 1.303 63.385 62.300 -0.362 0.000 1.049 324 V CB -0.666 30.725 31.823 -0.721 0.000 0.672 324 V HN 0.230 nan 8.190 nan 0.000 0.457 325 L N 0.933 122.005 121.223 -0.253 0.000 2.042 325 L HA -0.120 4.218 4.340 -0.002 0.000 0.210 325 L C 2.422 179.159 176.870 -0.222 0.000 1.076 325 L CA 2.310 57.043 54.840 -0.179 0.000 0.749 325 L CB -1.658 40.339 42.059 -0.103 0.000 0.893 325 L HN 0.407 nan 8.230 nan 0.000 0.432 326 D N -0.885 119.390 120.400 -0.208 0.000 2.123 326 D HA -0.148 4.491 4.640 -0.002 0.000 0.196 326 D C 2.384 178.206 176.300 -0.797 0.000 0.992 326 D CA 1.148 54.908 54.000 -0.399 0.000 0.833 326 D CB -0.134 40.589 40.800 -0.128 0.000 0.954 326 D HN 0.136 nan 8.370 nan 0.000 0.455 327 V N 1.103 120.697 119.914 -0.534 0.000 2.295 327 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 327 V C 2.652 178.399 176.094 -0.579 0.000 1.049 327 V CA 1.227 63.137 62.300 -0.650 0.000 1.024 327 V CB -0.518 31.053 31.823 -0.420 0.000 0.648 327 V HN 0.202 nan 8.190 nan 0.000 0.447 328 L N -0.098 120.902 121.223 -0.372 0.000 2.131 328 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 328 L C 2.175 178.906 176.870 -0.233 0.000 1.092 328 L CA 1.832 56.525 54.840 -0.244 0.000 0.759 328 L CB -0.778 41.200 42.059 -0.134 0.000 0.903 328 L HN 0.416 nan 8.230 nan 0.000 0.435 329 N N -0.191 118.340 118.700 -0.282 0.000 2.331 329 N HA -0.087 4.651 4.740 -0.002 0.000 0.180 329 N C 1.827 177.177 175.510 -0.267 0.000 1.019 329 N CA 0.911 53.818 53.050 -0.239 0.000 0.881 329 N CB -0.040 38.310 38.487 -0.229 0.000 0.972 329 N HN 0.297 nan 8.380 nan 0.000 0.435 330 A N 0.059 122.627 122.820 -0.419 0.000 2.021 330 A HA 0.089 4.408 4.320 -0.002 0.000 0.216 330 A C 0.395 177.877 177.584 -0.170 0.000 1.163 330 A CA 0.329 52.172 52.037 -0.324 0.000 0.676 330 A CB 0.085 18.781 19.000 -0.507 0.000 0.818 330 A HN 0.078 nan 8.150 nan 0.000 0.453 331 L N 1.658 122.752 121.223 -0.214 0.000 2.407 331 L HA 0.196 4.534 4.340 -0.002 0.000 0.282 331 L C -0.271 176.560 176.870 -0.065 0.000 1.110 331 L CA 0.232 55.012 54.840 -0.101 0.000 0.863 331 L CB 0.487 42.474 42.059 -0.120 0.000 1.207 331 L HN 0.054 nan 8.230 nan 0.000 0.454 332 K N 3.668 124.051 120.400 -0.027 0.000 2.535 332 K HA 0.284 4.603 4.320 -0.002 0.000 0.242 332 K C -0.161 176.433 176.600 -0.009 0.000 1.210 332 K CA -0.107 56.167 56.287 -0.023 0.000 1.178 332 K CB 0.122 32.614 32.500 -0.013 0.000 1.778 332 K HN 0.659 nan 8.250 nan 0.000 0.372 333 C N -2.693 116.600 119.300 -0.012 0.000 3.213 333 C HA 0.482 4.941 4.460 -0.002 0.000 0.319 333 C C 1.873 176.862 174.990 -0.003 0.000 1.386 333 C CA -0.857 58.160 59.018 -0.001 0.000 1.494 333 C CB 1.648 29.393 27.740 0.007 0.000 1.905 333 C HN 0.674 nan 8.230 nan 0.000 0.456 334 E N 1.904 122.106 120.200 0.003 0.000 2.042 334 E HA 0.065 4.414 4.350 -0.002 0.000 0.189 334 E C 0.171 176.775 176.600 0.007 0.000 0.974 334 E CA 1.061 57.464 56.400 0.004 0.000 0.806 334 E CB 0.037 29.741 29.700 0.007 0.000 0.769 334 E HN 0.801 nan 8.360 nan 0.000 0.451 335 N N -0.374 118.332 118.700 0.010 0.000 2.272 335 N HA 0.409 5.148 4.740 -0.002 0.000 0.305 335 N C -1.587 173.932 175.510 0.015 0.000 1.103 335 N CA -0.666 52.392 53.050 0.015 0.000 0.791 335 N CB 2.706 41.204 38.487 0.019 0.000 1.356 335 N HN 0.092 nan 8.380 nan 0.000 0.486 336 V N -1.026 118.898 119.914 0.018 0.000 2.715 336 V HA 0.629 4.748 4.120 -0.002 0.000 0.310 336 V C -0.333 175.773 176.094 0.020 0.000 1.054 336 V CA -0.996 61.313 62.300 0.017 0.000 0.928 336 V CB 1.825 33.654 31.823 0.010 0.000 1.007 336 V HN 0.685 nan 8.190 nan 0.000 0.437 337 R N 3.814 124.319 120.500 0.008 0.000 2.310 337 R HA 0.684 5.023 4.340 -0.002 0.000 0.324 337 R C -0.822 175.469 176.300 -0.015 0.000 0.955 337 R CA -0.632 55.461 56.100 -0.012 0.000 0.830 337 R CB 1.394 31.654 30.300 -0.067 0.000 1.154 337 R HN 0.922 nan 8.270 nan 0.000 0.458 338 M N 5.643 125.251 119.600 0.013 0.000 2.188 338 M HA 0.338 4.816 4.480 -0.002 0.000 0.357 338 M C -0.568 175.755 176.300 0.038 0.000 1.204 338 M CA -0.125 55.189 55.300 0.024 0.000 1.095 338 M CB 1.878 34.506 32.600 0.047 0.000 1.604 338 M HN 0.402 nan 8.290 nan 0.000 0.464 339 M N 4.987 124.611 119.600 0.040 0.000 2.078 339 M HA 0.534 5.013 4.480 -0.002 0.000 0.320 339 M C -1.203 175.191 176.300 0.158 0.000 0.969 339 M CA -0.274 55.090 55.300 0.106 0.000 0.929 339 M CB 1.315 33.919 32.600 0.006 0.000 1.504 339 M HN 0.572 nan 8.290 nan 0.000 0.419 340 L N 1.455 122.801 121.223 0.205 0.000 2.330 340 L HA 0.673 5.012 4.340 -0.002 0.000 0.271 340 L C 0.538 177.498 176.870 0.150 0.000 1.013 340 L CA -0.254 54.686 54.840 0.166 0.000 0.816 340 L CB 2.343 44.489 42.059 0.145 0.000 1.287 340 L HN 0.697 nan 8.230 nan 0.000 0.435 341 T N -0.966 113.657 114.554 0.115 0.000 3.311 341 T HA 0.211 4.560 4.350 -0.002 0.000 0.239 341 T C -0.788 173.951 174.700 0.066 0.000 0.976 341 T CA 0.278 62.430 62.100 0.087 0.000 1.283 341 T CB 0.462 69.374 68.868 0.073 0.000 1.113 341 T HN 0.846 nan 8.240 nan 0.000 0.392 342 D N -0.519 119.911 120.400 0.049 0.000 2.851 342 D HA 0.244 4.883 4.640 -0.002 0.000 0.339 342 D C 0.768 177.065 176.300 -0.005 0.000 1.347 342 D CA 0.039 54.054 54.000 0.025 0.000 0.888 342 D CB 0.114 40.925 40.800 0.018 0.000 1.431 342 D HN 0.105 nan 8.370 nan 0.000 0.509 343 S N -1.206 114.476 115.700 -0.031 0.000 2.515 343 S HA -0.023 4.446 4.470 -0.002 0.000 0.231 343 S C 1.435 175.978 174.600 -0.095 0.000 0.987 343 S CA 1.001 59.153 58.200 -0.079 0.000 0.936 343 S CB -0.731 62.421 63.200 -0.080 0.000 0.766 343 S HN 1.102 nan 8.310 nan 0.000 0.528 344 V N -2.218 117.664 119.914 -0.054 0.000 3.166 344 V HA 0.537 4.656 4.120 -0.002 0.000 0.332 344 V C -0.071 176.012 176.094 -0.019 0.000 1.434 344 V CA -0.567 61.704 62.300 -0.048 0.000 1.121 344 V CB -0.255 31.546 31.823 -0.037 0.000 1.062 344 V HN 0.272 nan 8.190 nan 0.000 0.489 345 S N 0.338 116.037 115.700 -0.002 0.000 2.607 345 S HA 0.661 5.129 4.470 -0.002 0.000 0.303 345 S C 0.238 174.886 174.600 0.080 0.000 1.086 345 S CA -0.374 57.846 58.200 0.034 0.000 0.995 345 S CB 1.858 65.083 63.200 0.040 0.000 1.084 345 S HN 0.441 nan 8.310 nan 0.000 0.507 346 S N 0.911 116.673 115.700 0.103 0.000 2.576 346 S HA 0.236 4.705 4.470 -0.002 0.000 0.272 346 S C -0.086 174.628 174.600 0.190 0.000 1.352 346 S CA -0.418 57.880 58.200 0.163 0.000 1.021 346 S CB 0.644 63.910 63.200 0.110 0.000 0.887 346 S HN 0.527 nan 8.310 nan 0.000 0.542 347 V N 2.173 122.231 119.914 0.240 0.000 2.532 347 V HA 0.435 4.554 4.120 -0.002 0.000 0.295 347 V C -0.293 175.847 176.094 0.078 0.000 1.041 347 V CA -0.559 61.841 62.300 0.166 0.000 0.926 347 V CB 1.732 33.651 31.823 0.160 0.000 0.992 347 V HN 0.890 nan 8.190 nan 0.000 0.457 348 Q N 4.776 124.618 119.800 0.069 0.000 2.282 348 Q HA 0.667 5.006 4.340 -0.002 0.000 0.260 348 Q C -1.411 174.612 176.000 0.039 0.000 0.964 348 Q CA -0.559 55.276 55.803 0.053 0.000 0.880 348 Q CB 1.674 30.442 28.738 0.049 0.000 1.286 348 Q HN 0.775 nan 8.270 nan 0.000 0.445 349 I N 2.656 123.267 120.570 0.069 0.000 2.545 349 I HA 0.474 4.642 4.170 -0.002 0.000 0.292 349 I C -0.662 175.548 176.117 0.154 0.000 1.040 349 I CA -0.607 60.738 61.300 0.075 0.000 1.068 349 I CB 2.234 40.256 38.000 0.037 0.000 1.251 349 I HN 0.650 nan 8.210 nan 0.000 0.424 350 E N 2.515 122.772 120.200 0.095 0.000 2.413 350 E HA 0.191 4.540 4.350 -0.002 0.000 0.277 350 E C -1.666 174.977 176.600 0.072 0.000 0.958 350 E CA -1.010 55.455 56.400 0.107 0.000 0.779 350 E CB 2.188 31.907 29.700 0.031 0.000 1.278 350 E HN 0.459 nan 8.360 nan 0.000 0.456 351 D N 0.847 121.294 120.400 0.079 0.000 2.487 351 D HA 0.011 4.650 4.640 -0.002 0.000 0.243 351 D C 0.712 177.027 176.300 0.024 0.000 1.154 351 D CA 0.426 54.452 54.000 0.044 0.000 0.876 351 D CB 1.338 42.166 40.800 0.047 0.000 1.161 351 D HN 0.580 nan 8.370 nan 0.000 0.478 352 A N 3.867 126.698 122.820 0.017 0.000 2.076 352 A HA -0.052 4.266 4.320 -0.002 0.000 0.220 352 A C 1.814 179.406 177.584 0.014 0.000 1.160 352 A CA 1.824 53.868 52.037 0.012 0.000 0.653 352 A CB -0.200 18.811 19.000 0.018 0.000 0.801 352 A HN 0.619 nan 8.150 nan 0.000 0.455 353 A N -1.770 121.059 122.820 0.016 0.000 2.348 353 A HA 0.536 4.854 4.320 -0.002 0.000 0.224 353 A C 0.715 178.307 177.584 0.014 0.000 1.227 353 A CA 0.768 52.815 52.037 0.016 0.000 0.885 353 A CB -0.080 18.929 19.000 0.015 0.000 0.933 353 A HN 0.708 nan 8.150 nan 0.000 0.506 354 S N -0.940 114.769 115.700 0.014 0.000 2.563 354 S HA 0.306 4.774 4.470 -0.002 0.000 0.279 354 S C -0.471 174.132 174.600 0.006 0.000 1.155 354 S CA -0.456 57.751 58.200 0.010 0.000 0.928 354 S CB 1.062 64.269 63.200 0.013 0.000 1.107 354 S HN 0.326 nan 8.310 nan 0.000 0.462 355 Q N 2.151 121.949 119.800 -0.002 0.000 2.280 355 Q HA 0.083 4.422 4.340 -0.002 0.000 0.202 355 Q C 1.560 177.540 176.000 -0.032 0.000 0.903 355 Q CA 0.395 56.190 55.803 -0.012 0.000 0.948 355 Q CB 0.228 28.962 28.738 -0.006 0.000 1.058 355 Q HN 0.839 nan 8.270 nan 0.000 0.493 356 S N -0.424 115.258 115.700 -0.031 0.000 2.447 356 S HA 0.088 4.557 4.470 -0.002 0.000 0.233 356 S C 0.883 175.426 174.600 -0.095 0.000 1.006 356 S CA 0.289 58.457 58.200 -0.054 0.000 0.957 356 S CB 0.200 63.378 63.200 -0.037 0.000 0.773 356 S HN 0.272 nan 8.310 nan 0.000 0.507 357 A N 0.340 123.104 122.820 -0.092 0.000 2.401 357 A HA 0.903 5.222 4.320 -0.002 0.000 0.310 357 A C -0.473 176.956 177.584 -0.258 0.000 1.075 357 A CA -0.394 51.520 52.037 -0.206 0.000 0.746 357 A CB 1.695 20.626 19.000 -0.116 0.000 1.277 357 A HN 0.967 nan 8.150 nan 0.000 0.425 358 A N 0.718 123.245 122.820 -0.487 0.000 2.475 358 A HA 0.807 5.126 4.320 -0.002 0.000 0.301 358 A C -1.791 175.386 177.584 -0.679 0.000 1.059 358 A CA -0.418 51.393 52.037 -0.377 0.000 0.710 358 A CB 1.007 19.908 19.000 -0.164 0.000 1.288 358 A HN 0.881 nan 8.150 nan 0.000 0.408 359 Y N 0.210 120.507 120.300 -0.005 0.000 2.391 359 Y HA 0.563 5.112 4.550 -0.002 0.000 0.341 359 Y C -0.239 175.651 175.900 -0.016 0.000 0.965 359 Y CA -0.856 57.243 58.100 -0.000 0.000 1.067 359 Y CB 2.439 40.923 38.460 0.040 0.000 1.199 359 Y HN 0.399 nan 8.280 nan 0.000 0.450 360 V N 4.499 124.468 119.914 0.092 0.000 2.444 360 V HA 0.609 4.728 4.120 -0.002 0.000 0.294 360 V C -0.868 175.245 176.094 0.031 0.000 1.022 360 V CA -0.816 61.515 62.300 0.052 0.000 0.850 360 V CB 1.718 33.561 31.823 0.034 0.000 0.992 360 V HN 0.579 nan 8.190 nan 0.000 0.426 361 V N 6.046 125.978 119.914 0.029 0.000 2.656 361 V HA 0.665 4.783 4.120 -0.002 0.000 0.307 361 V C -0.285 175.929 176.094 0.201 0.000 1.051 361 V CA -0.680 61.645 62.300 0.042 0.000 0.893 361 V CB 1.987 33.787 31.823 -0.037 0.000 0.999 361 V HN 0.861 nan 8.190 nan 0.000 0.426 362 M N 8.207 127.942 119.600 0.225 0.000 2.242 362 M HA 0.459 4.938 4.480 -0.002 0.000 0.344 362 M C -2.227 174.299 176.300 0.375 0.000 1.140 362 M CA -1.383 54.070 55.300 0.255 0.000 1.160 362 M CB 1.177 33.884 32.600 0.178 0.000 1.491 362 M HN 0.584 nan 8.290 nan 0.000 0.459 363 P HA 0.341 nan 4.420 nan 0.000 0.280 363 P C -1.103 176.150 177.300 -0.077 0.000 1.272 363 P CA -0.442 62.577 63.100 -0.135 0.000 0.819 363 P CB 0.985 32.521 31.700 -0.274 0.000 1.122 364 M N 0.000 119.493 119.600 -0.179 0.000 2.572 364 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 364 M CA 0.000 55.229 55.300 -0.118 0.000 0.988 364 M CB 0.000 32.531 32.600 -0.114 0.000 1.302 364 M HN 0.000 nan 8.290 nan 0.000 0.411