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 1bgy_1_Q DATA FIRST_RESID 1 DATA SEQUENCE SHTDIKVPDF SDYRRPEVLD STKSSKESSE ARKGFSYLVT ATTTVGVAYA DATA SEQUENCE AKNVVSQFVS SMSASADVLA MSKIEIKLSD IPEGKNMAFK WRGKPLFVRH DATA SEQUENCE RTKKEIDQEA AVEVSQLRDP QHDLERVKKP EWVILIGVCT HLGcVPIANA DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPLNL EVPSYEFTSD DMVIVG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.637 174.600 0.062 0.000 1.055 1 S CA 0.000 58.233 58.200 0.054 0.000 1.107 1 S CB 0.000 nan 63.200 nan 0.000 0.593 2 H N 2.688 121.761 119.070 0.005 0.000 2.566 2 H HA 0.260 4.816 4.556 0.000 0.000 0.280 2 H C 1.092 176.424 175.328 0.007 0.000 1.042 2 H CA 1.445 57.496 56.048 0.006 0.000 1.168 2 H CB -0.620 29.146 29.762 0.006 0.000 1.340 2 H HN 0.498 nan 8.280 nan 0.000 0.597 3 T N -2.937 111.406 114.554 -0.351 0.000 3.000 3 T HA -0.040 4.311 4.350 0.000 0.000 0.248 3 T C 1.251 175.872 174.700 -0.131 0.000 1.034 3 T CA 0.386 62.299 62.100 -0.312 0.000 1.060 3 T CB -0.145 68.544 68.868 -0.298 0.000 0.983 3 T HN 0.238 nan 8.240 nan 0.000 0.482 4 D N 1.780 122.135 120.400 -0.075 0.000 2.348 4 D HA 0.103 4.744 4.640 0.000 0.000 0.248 4 D C 0.189 176.475 176.300 -0.023 0.000 1.142 4 D CA -0.188 53.789 54.000 -0.038 0.000 0.904 4 D CB -0.768 40.019 40.800 -0.021 0.000 0.901 4 D HN 0.618 nan 8.370 nan 0.000 0.523 5 I N -1.239 119.316 120.570 -0.024 0.000 2.575 5 I HA 0.332 4.502 4.170 0.000 0.000 0.285 5 I C -0.453 175.663 176.117 -0.001 0.000 1.085 5 I CA -0.515 60.784 61.300 -0.001 0.000 1.403 5 I CB 1.099 39.108 38.000 0.015 0.000 1.409 5 I HN -0.243 nan 8.210 nan 0.000 0.557 6 K N 4.597 125.003 120.400 0.009 0.000 2.464 6 K HA 0.689 5.009 4.320 0.000 0.000 0.253 6 K C -1.326 175.292 176.600 0.030 0.000 0.933 6 K CA -0.812 55.484 56.287 0.014 0.000 0.801 6 K CB 1.942 34.446 32.500 0.005 0.000 1.271 6 K HN 0.389 nan 8.250 nan 0.000 0.430 7 V N 3.701 123.647 119.914 0.052 0.000 2.498 7 V HA 0.264 4.384 4.120 0.000 0.000 0.279 7 V C -1.681 174.451 176.094 0.063 0.000 1.048 7 V CA -1.400 60.954 62.300 0.091 0.000 0.967 7 V CB 0.249 32.164 31.823 0.153 0.000 0.988 7 V HN 0.764 nan 8.190 nan 0.000 0.473 8 P HA -0.001 nan 4.420 nan 0.000 0.267 8 P C -0.426 176.749 177.300 -0.209 0.000 1.195 8 P CA -0.205 62.806 63.100 -0.149 0.000 0.773 8 P CB 0.380 31.904 31.700 -0.293 0.000 0.837 9 D N 0.763 121.056 120.400 -0.178 0.000 2.363 9 D HA 0.007 4.647 4.640 0.000 0.000 0.263 9 D C 0.078 176.269 176.300 -0.182 0.000 1.258 9 D CA 0.107 54.048 54.000 -0.098 0.000 0.907 9 D CB -0.209 40.558 40.800 -0.055 0.000 1.107 9 D HN 0.147 nan 8.370 nan 0.000 0.495 10 F N 1.218 121.220 119.950 0.087 0.000 2.727 10 F HA -0.018 4.509 4.527 0.000 0.000 0.302 10 F C 2.420 178.302 175.800 0.137 0.000 1.097 10 F CA -0.022 58.064 58.000 0.143 0.000 1.330 10 F CB -0.029 39.026 39.000 0.092 0.000 1.084 10 F HN 0.324 nan 8.300 nan 0.000 0.578 11 S N -0.420 115.398 115.700 0.197 0.000 2.392 11 S HA -0.268 4.202 4.470 0.000 0.000 0.232 11 S C 1.542 176.178 174.600 0.061 0.000 1.041 11 S CA 1.880 60.147 58.200 0.110 0.000 1.026 11 S CB -0.485 62.748 63.200 0.056 0.000 0.845 11 S HN 0.315 nan 8.310 nan 0.000 0.465 12 D N 0.789 121.190 120.400 0.002 0.000 2.117 12 D HA -0.029 4.611 4.640 0.000 0.000 0.198 12 D C 1.557 177.753 176.300 -0.173 0.000 0.982 12 D CA 1.207 55.113 54.000 -0.156 0.000 0.828 12 D CB -0.423 40.152 40.800 -0.376 0.000 0.967 12 D HN 0.596 nan 8.370 nan 0.000 0.464 13 Y N 1.024 121.393 120.300 0.114 0.000 2.475 13 Y HA 0.093 4.643 4.550 0.000 0.000 0.289 13 Y C 1.509 177.463 175.900 0.090 0.000 1.121 13 Y CA 0.185 58.360 58.100 0.124 0.000 1.257 13 Y CB -0.038 38.551 38.460 0.215 0.000 1.026 13 Y HN -0.101 nan 8.280 nan 0.000 0.555 14 R N 1.853 122.483 120.500 0.217 0.000 2.650 14 R HA 0.464 4.804 4.340 0.000 0.000 0.232 14 R C 0.114 176.452 176.300 0.063 0.000 1.247 14 R CA -0.720 55.450 56.100 0.116 0.000 1.061 14 R CB 0.147 30.499 30.300 0.088 0.000 1.279 14 R HN 0.025 nan 8.270 nan 0.000 0.549 15 R N -1.337 119.183 120.500 0.033 0.000 2.831 15 R HA 0.359 4.699 4.340 0.000 0.000 0.266 15 R C -2.556 173.740 176.300 -0.005 0.000 1.051 15 R CA -1.994 54.110 56.100 0.007 0.000 0.943 15 R CB 0.833 31.130 30.300 -0.006 0.000 1.228 15 R HN 0.174 nan 8.270 nan 0.000 0.467 16 P HA -0.291 nan 4.420 nan 0.000 0.210 16 P C 0.749 178.036 177.300 -0.022 0.000 1.151 16 P CA 1.953 65.038 63.100 -0.026 0.000 0.949 16 P CB -0.138 31.536 31.700 -0.043 0.000 0.786 17 E N -0.769 119.412 120.200 -0.031 0.000 2.169 17 E HA -0.158 4.192 4.350 0.000 0.000 0.202 17 E C 1.075 177.667 176.600 -0.013 0.000 1.016 17 E CA 1.714 58.099 56.400 -0.025 0.000 0.817 17 E CB -0.632 29.048 29.700 -0.033 0.000 0.736 17 E HN 0.290 nan 8.360 nan 0.000 0.462 18 V N -1.283 118.626 119.914 -0.008 0.000 2.838 18 V HA 0.220 4.340 4.120 0.000 0.000 0.363 18 V C 0.551 176.650 176.094 0.008 0.000 1.324 18 V CA -0.318 61.981 62.300 -0.001 0.000 1.220 18 V CB 0.655 32.477 31.823 -0.003 0.000 1.328 18 V HN 0.008 nan 8.190 nan 0.000 0.595 19 L N 0.674 121.902 121.223 0.008 0.000 2.607 19 L HA 0.534 4.874 4.340 0.000 0.000 0.228 19 L C 0.601 177.481 176.870 0.016 0.000 1.123 19 L CA 0.804 55.654 54.840 0.018 0.000 0.890 19 L CB -0.190 41.877 42.059 0.012 0.000 1.103 19 L HN 0.468 nan 8.230 nan 0.000 0.468 20 D N -1.189 119.217 120.400 0.011 0.000 2.483 20 D HA 0.086 4.726 4.640 0.000 0.000 0.220 20 D C 1.326 177.634 176.300 0.012 0.000 1.173 20 D CA 0.206 54.212 54.000 0.009 0.000 0.964 20 D CB 0.834 41.636 40.800 0.004 0.000 1.046 20 D HN 0.006 nan 8.370 nan 0.000 0.517 21 S N 1.313 117.023 115.700 0.017 0.000 2.414 21 S HA -0.241 4.229 4.470 0.000 0.000 0.241 21 S C 1.637 176.246 174.600 0.014 0.000 1.079 21 S CA 1.975 60.186 58.200 0.019 0.000 1.087 21 S CB -0.258 62.954 63.200 0.020 0.000 0.927 21 S HN 0.717 nan 8.310 nan 0.000 0.456 22 T N -1.150 113.410 114.554 0.010 0.000 3.258 22 T HA 0.558 4.908 4.350 0.000 0.000 0.259 22 T C -0.331 174.372 174.700 0.006 0.000 0.963 22 T CA -0.459 61.645 62.100 0.007 0.000 0.919 22 T CB 0.126 68.998 68.868 0.006 0.000 1.110 22 T HN -0.022 nan 8.240 nan 0.000 0.550 23 K N 0.079 120.483 120.400 0.005 0.000 2.522 23 K HA 0.623 4.943 4.320 0.000 0.000 0.275 23 K C -0.583 176.019 176.600 0.003 0.000 1.006 23 K CA -0.763 55.526 56.287 0.004 0.000 0.890 23 K CB 2.037 34.538 32.500 0.002 0.000 1.475 23 K HN 0.031 nan 8.250 nan 0.000 0.441 24 S N 0.131 115.833 115.700 0.002 0.000 2.560 24 S HA 0.127 4.597 4.470 0.000 0.000 0.284 24 S C 0.290 174.891 174.600 0.001 0.000 1.327 24 S CA 0.181 58.382 58.200 0.002 0.000 1.055 24 S CB 0.173 63.374 63.200 0.002 0.000 0.868 24 S HN 0.506 nan 8.310 nan 0.000 0.506 25 S N 3.366 119.067 115.700 0.001 0.000 2.511 25 S HA 0.164 4.634 4.470 0.000 0.000 0.214 25 S C 1.694 176.294 174.600 0.001 0.000 0.997 25 S CA -0.327 57.873 58.200 -0.001 0.000 0.908 25 S CB 0.126 63.325 63.200 -0.003 0.000 0.803 25 S HN 0.610 nan 8.310 nan 0.000 0.504 26 K N 1.484 121.885 120.400 0.003 0.000 2.057 26 K HA 0.026 4.346 4.320 0.000 0.000 0.206 26 K C 1.091 177.695 176.600 0.006 0.000 1.050 26 K CA 0.923 57.213 56.287 0.005 0.000 0.935 26 K CB 0.030 32.533 32.500 0.005 0.000 0.715 26 K HN 0.223 nan 8.250 nan 0.000 0.439 27 E N 0.178 120.381 120.200 0.004 0.000 2.445 27 E HA 0.021 4.371 4.350 0.000 0.000 0.189 27 E C 0.986 177.587 176.600 0.002 0.000 1.069 27 E CA 0.155 56.558 56.400 0.004 0.000 0.871 27 E CB 0.723 30.425 29.700 0.003 0.000 0.991 27 E HN 0.228 nan 8.360 nan 0.000 0.481 28 S N -0.358 115.342 115.700 0.001 0.000 2.620 28 S HA 0.021 4.491 4.470 0.000 0.000 0.234 28 S C 1.913 176.512 174.600 -0.001 0.000 1.064 28 S CA -0.201 57.997 58.200 -0.003 0.000 0.920 28 S CB 0.146 63.342 63.200 -0.005 0.000 0.826 28 S HN 0.014 nan 8.310 nan 0.000 0.557 29 S N 1.930 117.630 115.700 0.001 0.000 2.595 29 S HA 0.040 4.510 4.470 0.000 0.000 0.235 29 S C 1.562 176.169 174.600 0.013 0.000 0.974 29 S CA 0.352 58.553 58.200 0.003 0.000 0.942 29 S CB -0.269 62.930 63.200 -0.000 0.000 0.766 29 S HN 0.337 nan 8.310 nan 0.000 0.536 30 E N 1.559 121.769 120.200 0.018 0.000 2.077 30 E HA -0.131 4.219 4.350 0.000 0.000 0.193 30 E C 2.258 178.882 176.600 0.040 0.000 0.989 30 E CA 1.202 57.619 56.400 0.029 0.000 0.800 30 E CB -0.175 29.540 29.700 0.025 0.000 0.746 30 E HN 0.556 nan 8.360 nan 0.000 0.452 31 A N 1.627 124.466 122.820 0.033 0.000 1.903 31 A HA -0.124 4.196 4.320 0.000 0.000 0.213 31 A C 2.165 179.787 177.584 0.063 0.000 1.185 31 A CA 1.197 53.261 52.037 0.045 0.000 0.628 31 A CB -0.430 18.583 19.000 0.022 0.000 0.830 31 A HN 0.161 nan 8.150 nan 0.000 0.446 32 R N 0.537 121.058 120.500 0.035 0.000 2.117 32 R HA -0.182 4.158 4.340 0.000 0.000 0.243 32 R C 1.538 177.848 176.300 0.015 0.000 1.143 32 R CA 2.013 58.137 56.100 0.039 0.000 0.968 32 R CB -0.397 29.907 30.300 0.007 0.000 0.863 32 R HN 0.490 nan 8.270 nan 0.000 0.444 33 K N -0.214 120.174 120.400 -0.020 0.000 2.217 33 K HA 0.014 4.334 4.320 0.000 0.000 0.202 33 K C 2.121 178.676 176.600 -0.075 0.000 1.051 33 K CA 0.991 57.200 56.287 -0.129 0.000 0.952 33 K CB -0.068 32.421 32.500 -0.019 0.000 0.736 33 K HN 0.424 nan 8.250 nan 0.000 0.453 34 G N 1.318 110.157 108.800 0.065 0.000 2.404 34 G HA2 -0.257 3.703 3.960 0.000 0.000 0.215 34 G HA3 -0.257 3.703 3.960 0.000 0.000 0.215 34 G C 1.318 176.281 174.900 0.106 0.000 1.174 34 G CA 0.291 45.462 45.100 0.119 0.000 0.780 34 G HN 0.289 nan 8.290 nan 0.000 0.537 35 F N 1.757 121.688 119.950 -0.033 0.000 2.234 35 F HA 0.070 4.597 4.527 0.000 0.000 0.299 35 F C 2.694 178.464 175.800 -0.049 0.000 1.087 35 F CA 1.587 59.570 58.000 -0.029 0.000 1.340 35 F CB -0.094 38.886 39.000 -0.032 0.000 1.031 35 F HN 0.131 nan 8.300 nan 0.000 0.500 36 S N -0.731 114.838 115.700 -0.218 0.000 2.371 36 S HA -0.132 4.338 4.470 0.000 0.000 0.224 36 S C 1.702 176.134 174.600 -0.280 0.000 1.029 36 S CA 0.950 58.919 58.200 -0.385 0.000 0.978 36 S CB -0.474 62.511 63.200 -0.358 0.000 0.833 36 S HN 0.466 nan 8.310 nan 0.000 0.466 37 Y N 1.094 121.338 120.300 -0.094 0.000 2.439 37 Y HA 0.113 4.663 4.550 -0.000 0.000 0.292 37 Y C 1.941 177.787 175.900 -0.089 0.000 1.130 37 Y CA -0.373 57.684 58.100 -0.072 0.000 1.254 37 Y CB -0.732 37.709 38.460 -0.032 0.000 1.000 37 Y HN 0.189 nan 8.280 nan 0.000 0.554 38 L N -0.867 120.364 121.223 0.013 0.000 2.046 38 L HA -0.149 4.191 4.340 0.000 0.000 0.208 38 L C 2.181 178.997 176.870 -0.090 0.000 1.077 38 L CA 1.398 56.218 54.840 -0.034 0.000 0.747 38 L CB -0.802 41.227 42.059 -0.050 0.000 0.896 38 L HN 0.006 nan 8.230 nan 0.000 0.432 39 V N -1.000 118.795 119.914 -0.198 0.000 2.270 39 V HA -0.297 3.824 4.120 0.000 0.000 0.245 39 V C 2.505 178.550 176.094 -0.082 0.000 1.043 39 V CA 2.201 64.384 62.300 -0.196 0.000 1.014 39 V CB -0.805 30.841 31.823 -0.296 0.000 0.645 39 V HN 0.527 nan 8.190 nan 0.000 0.447 40 T N 0.406 114.936 114.554 -0.040 0.000 2.624 40 T HA -0.284 4.066 4.350 0.000 0.000 0.268 40 T C 1.921 176.622 174.700 0.002 0.000 1.041 40 T CA 2.069 64.175 62.100 0.009 0.000 1.159 40 T CB -0.469 68.450 68.868 0.084 0.000 0.863 40 T HN 0.582 nan 8.240 nan 0.000 0.434 41 A N 0.663 123.486 122.820 0.004 0.000 2.067 41 A HA -0.067 4.253 4.320 0.000 0.000 0.219 41 A C 2.393 179.974 177.584 -0.005 0.000 1.158 41 A CA 1.958 53.994 52.037 -0.001 0.000 0.661 41 A CB -0.764 18.238 19.000 0.004 0.000 0.801 41 A HN 0.594 nan 8.150 nan 0.000 0.452 42 T N -1.432 113.115 114.554 -0.012 0.000 2.739 42 T HA -0.069 4.281 4.350 0.000 0.000 0.246 42 T C 1.955 176.654 174.700 -0.003 0.000 1.058 42 T CA 1.365 63.458 62.100 -0.010 0.000 1.184 42 T CB -1.053 67.803 68.868 -0.020 0.000 0.887 42 T HN 0.330 nan 8.240 nan 0.000 0.408 43 T N 2.663 117.212 114.554 -0.008 0.000 2.634 43 T HA -0.254 4.096 4.350 0.000 0.000 0.256 43 T C 2.072 176.777 174.700 0.008 0.000 1.131 43 T CA 2.648 64.749 62.100 0.001 0.000 1.149 43 T CB -1.215 67.650 68.868 -0.005 0.000 0.849 43 T HN 0.630 nan 8.240 nan 0.000 0.457 44 T N 0.429 114.986 114.554 0.004 0.000 2.962 44 T HA 0.009 4.359 4.350 0.000 0.000 0.270 44 T C 1.943 176.652 174.700 0.015 0.000 1.088 44 T CA 0.705 62.809 62.100 0.007 0.000 1.127 44 T CB -0.331 68.537 68.868 0.001 0.000 0.883 44 T HN 0.210 nan 8.240 nan 0.000 0.493 45 V N 1.361 121.284 119.914 0.014 0.000 2.446 45 V HA 0.086 4.206 4.120 0.000 0.000 0.244 45 V C 2.786 178.905 176.094 0.043 0.000 1.039 45 V CA 1.790 64.102 62.300 0.020 0.000 1.045 45 V CB -0.946 30.880 31.823 0.006 0.000 0.681 45 V HN 0.577 nan 8.190 nan 0.000 0.459 46 G N -0.396 108.431 108.800 0.045 0.000 2.433 46 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 46 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 46 G C 1.723 176.695 174.900 0.119 0.000 1.186 46 G CA 1.210 46.363 45.100 0.089 0.000 0.779 46 G HN 0.329 nan 8.290 nan 0.000 0.543 47 V N 1.882 121.834 119.914 0.063 0.000 2.317 47 V HA -0.272 3.849 4.120 0.000 0.000 0.251 47 V C 3.380 179.494 176.094 0.033 0.000 1.065 47 V CA 2.265 64.586 62.300 0.036 0.000 1.049 47 V CB -1.006 30.827 31.823 0.017 0.000 0.651 47 V HN 0.512 nan 8.190 nan 0.000 0.450 48 A N -1.079 121.770 122.820 0.048 0.000 1.997 48 A HA -0.318 4.002 4.320 0.000 0.000 0.221 48 A C 2.122 179.759 177.584 0.089 0.000 1.172 48 A CA 2.474 54.541 52.037 0.051 0.000 0.645 48 A CB -0.731 18.299 19.000 0.050 0.000 0.813 48 A HN 0.736 nan 8.150 nan 0.000 0.454 49 Y N 0.358 120.648 120.300 -0.016 0.000 2.153 49 Y HA 0.065 4.615 4.550 0.000 0.000 0.289 49 Y C 2.636 178.522 175.900 -0.024 0.000 1.127 49 Y CA 1.000 59.089 58.100 -0.018 0.000 1.131 49 Y CB -1.007 37.443 38.460 -0.016 0.000 0.995 49 Y HN 0.287 nan 8.280 nan 0.000 0.505 50 A N 1.352 124.040 122.820 -0.220 0.000 1.884 50 A HA -0.238 4.082 4.320 0.000 0.000 0.219 50 A C 2.510 179.974 177.584 -0.200 0.000 1.197 50 A CA 2.833 54.693 52.037 -0.296 0.000 0.637 50 A CB -1.720 17.189 19.000 -0.151 0.000 0.827 50 A HN 0.712 nan 8.150 nan 0.000 0.450 51 A N -0.450 122.309 122.820 -0.101 0.000 1.849 51 A HA -0.265 4.055 4.320 0.000 0.000 0.217 51 A C 2.146 179.675 177.584 -0.092 0.000 1.202 51 A CA 2.359 54.348 52.037 -0.080 0.000 0.629 51 A CB -0.744 18.236 19.000 -0.034 0.000 0.834 51 A HN 0.545 nan 8.150 nan 0.000 0.447 52 K N -0.592 119.771 120.400 -0.061 0.000 2.097 52 K HA -0.302 4.019 4.320 0.000 0.000 0.214 52 K C 1.604 178.153 176.600 -0.085 0.000 1.052 52 K CA 2.319 58.581 56.287 -0.042 0.000 0.932 52 K CB -0.330 32.178 32.500 0.014 0.000 0.716 52 K HN 0.571 nan 8.250 nan 0.000 0.455 53 N N -0.402 118.194 118.700 -0.173 0.000 2.416 53 N HA -0.055 4.685 4.740 0.000 0.000 0.177 53 N C 1.504 176.904 175.510 -0.184 0.000 1.036 53 N CA 0.548 53.490 53.050 -0.181 0.000 0.901 53 N CB 0.205 38.531 38.487 -0.268 0.000 0.976 53 N HN -0.022 nan 8.380 nan 0.000 0.444 54 V N -0.014 119.774 119.914 -0.210 0.000 2.407 54 V HA -0.088 4.032 4.120 0.000 0.000 0.245 54 V C 2.062 178.002 176.094 -0.256 0.000 1.041 54 V CA 0.990 63.121 62.300 -0.283 0.000 1.040 54 V CB -0.317 31.343 31.823 -0.271 0.000 0.671 54 V HN 0.094 nan 8.190 nan 0.000 0.455 55 V N -0.588 119.257 119.914 -0.116 0.000 2.358 55 V HA -0.196 3.924 4.120 0.000 0.000 0.246 55 V C 2.512 178.622 176.094 0.027 0.000 1.047 55 V CA 2.072 64.370 62.300 -0.003 0.000 1.035 55 V CB -0.854 30.978 31.823 0.015 0.000 0.658 55 V HN 0.498 nan 8.190 nan 0.000 0.452 56 S N -0.356 115.333 115.700 -0.018 0.000 2.356 56 S HA -0.270 4.200 4.470 0.000 0.000 0.223 56 S C 2.078 176.689 174.600 0.018 0.000 1.032 56 S CA 1.748 59.949 58.200 0.002 0.000 1.005 56 S CB -0.328 62.866 63.200 -0.011 0.000 0.867 56 S HN 0.669 nan 8.310 nan 0.000 0.449 57 Q N -0.474 119.313 119.800 -0.022 0.000 2.124 57 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 57 Q C 1.657 177.730 176.000 0.122 0.000 0.977 57 Q CA 1.216 57.017 55.803 -0.002 0.000 0.850 57 Q CB -0.198 28.485 28.738 -0.093 0.000 0.901 57 Q HN 0.423 nan 8.270 nan 0.000 0.429 58 F N -0.398 119.540 119.950 -0.020 0.000 2.367 58 F HA -0.079 4.448 4.527 0.000 0.000 0.298 58 F C 2.032 177.824 175.800 -0.014 0.000 1.094 58 F CA 0.212 58.202 58.000 -0.017 0.000 1.409 58 F CB -0.280 38.709 39.000 -0.018 0.000 1.064 58 F HN -0.120 nan 8.300 nan 0.000 0.528 59 V N -1.057 118.958 119.914 0.169 0.000 2.407 59 V HA -0.186 3.934 4.120 0.000 0.000 0.245 59 V C 2.498 178.626 176.094 0.057 0.000 1.041 59 V CA 1.626 63.975 62.300 0.082 0.000 1.040 59 V CB -1.011 30.846 31.823 0.058 0.000 0.671 59 V HN 0.394 nan 8.190 nan 0.000 0.455 60 S N 0.882 116.617 115.700 0.059 0.000 2.402 60 S HA -0.228 4.242 4.470 0.000 0.000 0.229 60 S C 2.321 176.945 174.600 0.041 0.000 1.021 60 S CA 1.962 60.186 58.200 0.040 0.000 0.974 60 S CB -0.594 62.625 63.200 0.033 0.000 0.800 60 S HN 0.707 nan 8.310 nan 0.000 0.484 61 S N 1.421 117.160 115.700 0.066 0.000 2.400 61 S HA -0.203 4.267 4.470 0.000 0.000 0.234 61 S C 1.914 176.529 174.600 0.024 0.000 1.049 61 S CA 1.893 60.127 58.200 0.057 0.000 1.039 61 S CB -0.642 62.615 63.200 0.096 0.000 0.856 61 S HN 0.719 nan 8.310 nan 0.000 0.465 62 M N 0.791 120.401 119.600 0.017 0.000 2.466 62 M HA 0.068 4.548 4.480 0.000 0.000 0.265 62 M C 2.400 178.700 176.300 -0.000 0.000 1.122 62 M CA 0.813 56.113 55.300 0.000 0.000 1.157 62 M CB -0.537 32.057 32.600 -0.009 0.000 1.352 62 M HN 0.341 nan 8.290 nan 0.000 0.464 63 S N 1.938 117.641 115.700 0.006 0.000 2.414 63 S HA -0.111 4.359 4.470 0.000 0.000 0.238 63 S C 0.910 175.509 174.600 -0.003 0.000 1.055 63 S CA 1.528 59.729 58.200 0.002 0.000 1.174 63 S CB -0.525 62.679 63.200 0.008 0.000 1.087 63 S HN 0.653 nan 8.310 nan 0.000 0.428 64 A N 0.505 123.325 122.820 0.000 0.000 2.483 64 A HA 0.527 4.847 4.320 0.000 0.000 0.315 64 A C -0.247 177.338 177.584 0.001 0.000 1.027 64 A CA -0.209 51.826 52.037 -0.004 0.000 0.996 64 A CB 0.339 19.333 19.000 -0.009 0.000 1.288 64 A HN 0.535 nan 8.150 nan 0.000 0.371 65 S N 1.776 117.476 115.700 0.000 0.000 2.572 65 S HA 0.476 4.946 4.470 0.000 0.000 0.279 65 S C 1.367 175.971 174.600 0.006 0.000 1.341 65 S CA 0.452 58.654 58.200 0.004 0.000 1.043 65 S CB 1.164 64.365 63.200 0.002 0.000 0.887 65 S HN 2.096 nan 8.310 nan 0.000 0.516 66 A N 2.631 125.456 122.820 0.008 0.000 2.235 66 A HA 0.085 4.405 4.320 0.000 0.000 0.208 66 A C 1.497 179.088 177.584 0.011 0.000 1.172 66 A CA 1.215 53.258 52.037 0.010 0.000 0.786 66 A CB -0.941 18.066 19.000 0.011 0.000 0.804 66 A HN 1.029 nan 8.150 nan 0.000 0.479 67 D N -0.300 120.105 120.400 0.009 0.000 2.096 67 D HA -0.144 4.496 4.640 0.000 0.000 0.200 67 D C 1.756 178.062 176.300 0.010 0.000 0.980 67 D CA 1.872 55.878 54.000 0.009 0.000 0.860 67 D CB -0.318 40.485 40.800 0.006 0.000 1.005 67 D HN 0.023 nan 8.370 nan 0.000 0.449 68 V N 0.050 119.967 119.914 0.005 0.000 2.215 68 V HA -0.260 3.860 4.120 0.000 0.000 0.249 68 V C 2.623 178.723 176.094 0.009 0.000 1.054 68 V CA 2.097 64.398 62.300 0.002 0.000 1.012 68 V CB -0.825 30.993 31.823 -0.008 0.000 0.639 68 V HN 0.410 nan 8.190 nan 0.000 0.448 69 L N 0.194 121.421 121.223 0.007 0.000 2.556 69 L HA -0.128 4.212 4.340 0.000 0.000 0.230 69 L C 2.121 179.005 176.870 0.024 0.000 1.163 69 L CA 1.840 56.687 54.840 0.012 0.000 0.819 69 L CB -0.766 41.298 42.059 0.008 0.000 0.939 69 L HN 0.308 nan 8.230 nan 0.000 0.452 70 A N -1.077 121.758 122.820 0.025 0.000 1.897 70 A HA -0.137 4.183 4.320 0.000 0.000 0.215 70 A C 2.202 179.814 177.584 0.047 0.000 1.181 70 A CA 1.665 53.721 52.037 0.031 0.000 0.620 70 A CB -0.332 18.683 19.000 0.026 0.000 0.821 70 A HN 0.452 nan 8.150 nan 0.000 0.443 71 M N -0.083 119.549 119.600 0.053 0.000 2.419 71 M HA 0.022 4.502 4.480 0.000 0.000 0.264 71 M C 1.159 177.538 176.300 0.132 0.000 1.082 71 M CA 0.301 55.653 55.300 0.086 0.000 1.119 71 M CB -0.252 32.396 32.600 0.081 0.000 1.398 71 M HN 0.398 nan 8.290 nan 0.000 0.453 72 S N 1.952 117.708 115.700 0.094 0.000 2.560 72 S HA 0.034 4.504 4.470 0.000 0.000 0.284 72 S C 1.067 175.785 174.600 0.196 0.000 1.327 72 S CA 0.420 58.691 58.200 0.118 0.000 1.055 72 S CB 0.345 63.569 63.200 0.040 0.000 0.868 72 S HN 0.566 nan 8.310 nan 0.000 0.506 73 K N 1.599 122.214 120.400 0.358 0.000 3.547 73 K HA -0.180 4.140 4.320 0.000 0.000 0.309 73 K C -0.907 175.789 176.600 0.160 0.000 1.324 73 K CA 1.221 57.695 56.287 0.311 0.000 0.988 73 K CB -1.693 30.913 32.500 0.176 0.000 1.261 73 K HN 0.462 nan 8.250 nan 0.000 0.444 74 I N 2.053 122.721 120.570 0.163 0.000 2.382 74 I HA 0.449 4.619 4.170 0.000 0.000 0.285 74 I C -0.647 175.448 176.117 -0.036 0.000 1.007 74 I CA -0.371 60.947 61.300 0.031 0.000 1.142 74 I CB 1.330 39.356 38.000 0.044 0.000 1.289 74 I HN 0.326 nan 8.210 nan 0.000 0.453 75 E N 7.096 127.172 120.200 -0.207 0.000 2.388 75 E HA 0.724 5.074 4.350 0.000 0.000 0.289 75 E C -1.595 174.795 176.600 -0.350 0.000 0.944 75 E CA -0.413 55.781 56.400 -0.343 0.000 0.792 75 E CB 1.721 30.941 29.700 -0.799 0.000 1.239 75 E HN 0.454 nan 8.360 nan 0.000 0.412 76 I N 0.017 120.415 120.570 -0.285 0.000 2.918 76 I HA 0.769 4.939 4.170 0.000 0.000 0.301 76 I C -1.248 174.710 176.117 -0.266 0.000 1.312 76 I CA -1.088 60.034 61.300 -0.296 0.000 1.007 76 I CB 2.338 40.217 38.000 -0.201 0.000 1.281 76 I HN 0.182 nan 8.210 nan 0.000 0.440 77 K N 3.849 124.069 120.400 -0.300 0.000 2.636 77 K HA 0.716 5.036 4.320 0.000 0.000 0.268 77 K C -1.820 174.629 176.600 -0.252 0.000 0.958 77 K CA -0.558 55.600 56.287 -0.215 0.000 0.875 77 K CB 2.473 34.834 32.500 -0.231 0.000 1.382 77 K HN 0.860 nan 8.250 nan 0.000 0.405 78 L N 0.526 121.669 121.223 -0.135 0.000 2.866 78 L HA 0.238 4.578 4.340 0.000 0.000 0.262 78 L C -0.129 176.757 176.870 0.027 0.000 0.986 78 L CA 0.331 55.072 54.840 -0.165 0.000 0.925 78 L CB 1.821 43.715 42.059 -0.274 0.000 1.484 78 L HN 0.955 nan 8.230 nan 0.000 0.414 79 S N -0.932 114.869 115.700 0.169 0.000 3.127 79 S HA -0.234 4.236 4.470 0.000 0.000 0.281 79 S C 0.360 175.078 174.600 0.197 0.000 1.293 79 S CA 1.575 59.921 58.200 0.243 0.000 1.156 79 S CB -1.596 61.702 63.200 0.164 0.000 1.389 79 S HN 0.966 nan 8.310 nan 0.000 0.672 80 D N 0.645 121.155 120.400 0.185 0.000 2.379 80 D HA 0.371 5.011 4.640 0.000 0.000 0.208 80 D C 0.345 176.736 176.300 0.151 0.000 1.065 80 D CA 0.639 54.724 54.000 0.142 0.000 0.848 80 D CB 0.242 41.112 40.800 0.117 0.000 0.949 80 D HN 0.786 nan 8.370 nan 0.000 0.509 81 I N -1.785 118.914 120.570 0.216 0.000 2.797 81 I HA 0.557 4.727 4.170 0.000 0.000 0.307 81 I C -2.429 173.779 176.117 0.151 0.000 1.033 81 I CA -3.293 58.122 61.300 0.191 0.000 1.071 81 I CB -0.360 37.790 38.000 0.251 0.000 1.255 81 I HN -0.312 nan 8.210 nan 0.000 0.445 82 P HA -0.047 nan 4.420 nan 0.000 0.264 82 P C -0.178 176.967 177.300 -0.260 0.000 1.173 82 P CA 0.026 63.090 63.100 -0.059 0.000 0.761 82 P CB 0.300 31.972 31.700 -0.046 0.000 0.794 83 E N 1.573 121.459 120.200 -0.522 0.000 2.443 83 E HA 0.151 4.502 4.350 0.000 0.000 0.310 83 E C 0.836 177.140 176.600 -0.493 0.000 1.202 83 E CA 0.267 56.017 56.400 -1.084 0.000 1.301 83 E CB -1.117 28.165 29.700 -0.697 0.000 1.104 83 E HN 0.723 nan 8.360 nan 0.000 0.487 84 G N 2.561 111.177 108.800 -0.307 0.000 4.062 84 G HA2 -0.120 3.840 3.960 0.000 0.000 0.171 84 G HA3 -0.120 3.840 3.960 0.000 0.000 0.171 84 G C 0.437 175.308 174.900 -0.049 0.000 0.858 84 G CA -0.300 44.718 45.100 -0.137 0.000 0.924 84 G HN 0.272 nan 8.290 nan 0.000 0.359 85 K N 0.348 120.742 120.400 -0.009 0.000 2.976 85 K HA 0.475 4.795 4.320 0.000 0.000 0.335 85 K C -0.728 175.941 176.600 0.115 0.000 0.990 85 K CA 0.045 56.361 56.287 0.047 0.000 1.231 85 K CB 0.461 32.993 32.500 0.054 0.000 1.331 85 K HN 0.203 nan 8.250 nan 0.000 0.556 86 N N -0.026 118.776 118.700 0.170 0.000 2.600 86 N HA 0.147 4.887 4.740 0.000 0.000 0.272 86 N C -1.971 173.696 175.510 0.261 0.000 1.095 86 N CA -0.324 52.891 53.050 0.274 0.000 0.993 86 N CB 1.050 39.736 38.487 0.330 0.000 1.603 86 N HN 0.455 nan 8.380 nan 0.000 0.526 87 M N 4.057 123.832 119.600 0.292 0.000 2.047 87 M HA 0.678 5.159 4.480 0.000 0.000 0.342 87 M C -0.740 175.699 176.300 0.231 0.000 1.058 87 M CA -0.402 55.045 55.300 0.245 0.000 0.991 87 M CB 1.060 33.861 32.600 0.336 0.000 1.474 87 M HN 0.659 nan 8.290 nan 0.000 0.419 88 A N 5.456 128.204 122.820 -0.120 0.000 2.457 88 A HA 0.449 4.769 4.320 0.000 0.000 0.298 88 A C -0.999 176.470 177.584 -0.192 0.000 1.288 88 A CA -0.160 51.602 52.037 -0.458 0.000 0.956 88 A CB -0.687 17.815 19.000 -0.830 0.000 1.135 88 A HN 0.742 nan 8.150 nan 0.000 0.535 89 F N 1.512 121.333 119.950 -0.216 0.000 2.379 89 F HA 0.352 4.879 4.527 0.000 0.000 0.332 89 F C 0.948 176.731 175.800 -0.029 0.000 1.096 89 F CA -0.418 57.532 58.000 -0.083 0.000 1.105 89 F CB 1.377 40.356 39.000 -0.035 0.000 1.189 89 F HN 0.550 nan 8.300 nan 0.000 0.515 90 K N 2.755 123.231 120.400 0.127 0.000 2.297 90 K HA 0.221 4.541 4.320 0.000 0.000 0.286 90 K C -1.662 175.101 176.600 0.271 0.000 1.053 90 K CA -0.314 56.053 56.287 0.133 0.000 0.940 90 K CB 0.528 33.060 32.500 0.055 0.000 1.019 90 K HN 0.717 nan 8.250 nan 0.000 0.475 91 W N 6.100 127.431 121.300 0.051 0.000 2.835 91 W HA 0.312 4.972 4.660 0.000 0.000 0.326 91 W C -0.888 175.644 176.519 0.021 0.000 1.024 91 W CA -0.609 56.759 57.345 0.039 0.000 1.267 91 W CB 0.545 30.021 29.460 0.027 0.000 1.267 91 W HN 0.915 nan 8.180 nan 0.000 0.412 92 R N 4.414 124.566 120.500 -0.579 0.000 3.527 92 R HA -0.157 4.183 4.340 0.000 0.000 0.288 92 R C 1.316 177.430 176.300 -0.310 0.000 1.146 92 R CA 1.381 57.112 56.100 -0.614 0.000 0.778 92 R CB -1.364 28.255 30.300 -1.135 0.000 1.289 92 R HN 1.576 nan 8.270 nan 0.000 0.454 93 G N -0.448 108.255 108.800 -0.161 0.000 2.412 93 G HA2 -0.393 3.567 3.960 0.000 0.000 0.252 93 G HA3 -0.393 3.567 3.960 0.000 0.000 0.252 93 G C 0.144 175.013 174.900 -0.053 0.000 1.038 93 G CA 1.161 46.210 45.100 -0.085 0.000 0.628 93 G HN 0.288 nan 8.290 nan 0.000 0.531 94 K N 1.287 121.641 120.400 -0.076 0.000 2.118 94 K HA 0.436 4.756 4.320 0.000 0.000 0.267 94 K C -2.699 173.947 176.600 0.077 0.000 0.991 94 K CA -2.068 54.219 56.287 0.000 0.000 0.916 94 K CB 1.179 33.670 32.500 -0.016 0.000 1.041 94 K HN -0.022 nan 8.250 nan 0.000 0.455 95 P HA -0.103 nan 4.420 nan 0.000 0.256 95 P C -0.674 176.763 177.300 0.229 0.000 1.173 95 P CA 0.036 63.222 63.100 0.143 0.000 0.768 95 P CB 0.164 32.042 31.700 0.297 0.000 0.758 96 L N 6.628 127.973 121.223 0.202 0.000 2.259 96 L HA 0.428 4.768 4.340 0.000 0.000 0.288 96 L C -1.073 175.874 176.870 0.128 0.000 1.051 96 L CA -0.324 54.668 54.840 0.253 0.000 0.824 96 L CB -0.758 41.466 42.059 0.275 0.000 1.206 96 L HN 0.106 nan 8.230 nan 0.000 0.429 97 F N 4.837 124.848 119.950 0.101 0.000 2.420 97 F HA 0.481 5.008 4.527 0.000 0.000 0.352 97 F C 0.300 176.133 175.800 0.054 0.000 1.108 97 F CA -0.361 57.713 58.000 0.124 0.000 1.162 97 F CB 1.422 40.471 39.000 0.082 0.000 1.118 97 F HN 0.325 nan 8.300 nan 0.000 0.510 98 V N 2.257 122.304 119.914 0.222 0.000 2.409 98 V HA 0.718 4.838 4.120 0.000 0.000 0.291 98 V C -0.608 175.717 176.094 0.385 0.000 1.020 98 V CA -0.978 61.426 62.300 0.172 0.000 0.848 98 V CB 1.527 33.324 31.823 -0.044 0.000 0.990 98 V HN 0.810 nan 8.190 nan 0.000 0.430 99 R N 2.306 123.076 120.500 0.451 0.000 2.502 99 R HA 0.435 4.775 4.340 0.000 0.000 0.298 99 R C -1.118 175.343 176.300 0.268 0.000 1.018 99 R CA -0.529 55.806 56.100 0.392 0.000 0.899 99 R CB 1.419 31.934 30.300 0.358 0.000 1.181 99 R HN 1.055 nan 8.270 nan 0.000 0.444 100 H N 4.455 123.473 119.070 -0.086 0.000 2.705 100 H HA 0.314 4.870 4.556 0.000 0.000 0.291 100 H C -0.044 175.043 175.328 -0.401 0.000 1.085 100 H CA -0.482 55.102 56.048 -0.775 0.000 1.357 100 H CB 0.595 29.977 29.762 -0.633 0.000 1.419 100 H HN 0.426 nan 8.280 nan 0.000 0.462 101 R N 2.235 122.630 120.500 -0.175 0.000 2.523 101 R HA 0.399 4.739 4.340 0.000 0.000 0.223 101 R C -0.332 175.945 176.300 -0.038 0.000 1.280 101 R CA -0.507 55.557 56.100 -0.061 0.000 1.047 101 R CB 0.664 30.938 30.300 -0.044 0.000 1.650 101 R HN 0.607 nan 8.270 nan 0.000 0.545 102 T N -1.526 113.004 114.554 -0.040 0.000 2.903 102 T HA 0.263 4.613 4.350 0.000 0.000 0.299 102 T C 0.493 175.175 174.700 -0.030 0.000 1.093 102 T CA -1.044 61.032 62.100 -0.041 0.000 1.002 102 T CB 2.363 71.202 68.868 -0.048 0.000 1.127 102 T HN 0.369 nan 8.240 nan 0.000 0.488 103 K N 0.468 120.852 120.400 -0.027 0.000 2.127 103 K HA -0.185 4.135 4.320 0.000 0.000 0.208 103 K C 2.087 178.679 176.600 -0.013 0.000 1.047 103 K CA 1.397 57.673 56.287 -0.018 0.000 0.927 103 K CB -0.043 32.448 32.500 -0.015 0.000 0.716 103 K HN 0.568 nan 8.250 nan 0.000 0.450 104 K N 0.854 121.245 120.400 -0.016 0.000 2.217 104 K HA -0.150 4.170 4.320 0.000 0.000 0.202 104 K C 1.550 178.146 176.600 -0.008 0.000 1.051 104 K CA 1.278 57.558 56.287 -0.012 0.000 0.952 104 K CB 0.169 32.660 32.500 -0.015 0.000 0.736 104 K HN 0.172 nan 8.250 nan 0.000 0.453 105 E N 0.217 120.410 120.200 -0.010 0.000 2.122 105 E HA -0.058 4.292 4.350 0.000 0.000 0.190 105 E C 1.961 178.565 176.600 0.006 0.000 0.977 105 E CA 0.614 57.012 56.400 -0.003 0.000 0.820 105 E CB 0.056 29.750 29.700 -0.010 0.000 0.770 105 E HN 0.288 nan 8.360 nan 0.000 0.462 106 I N 1.368 121.937 120.570 -0.001 0.000 2.142 106 I HA -0.268 3.902 4.170 0.000 0.000 0.240 106 I C 1.853 177.976 176.117 0.009 0.000 1.078 106 I CA 1.166 62.469 61.300 0.007 0.000 1.343 106 I CB -0.408 37.593 38.000 0.002 0.000 1.046 106 I HN -0.056 nan 8.210 nan 0.000 0.405 107 D N 0.518 120.921 120.400 0.005 0.000 2.116 107 D HA -0.247 4.393 4.640 0.000 0.000 0.193 107 D C 2.047 178.349 176.300 0.005 0.000 0.998 107 D CA 1.480 55.483 54.000 0.004 0.000 0.836 107 D CB -0.441 40.361 40.800 0.003 0.000 0.951 107 D HN 0.349 nan 8.370 nan 0.000 0.449 108 Q N 0.594 120.399 119.800 0.009 0.000 2.028 108 Q HA -0.257 4.083 4.340 0.000 0.000 0.213 108 Q C 1.754 177.767 176.000 0.022 0.000 1.017 108 Q CA 1.990 57.803 55.803 0.017 0.000 0.875 108 Q CB -0.271 28.479 28.738 0.020 0.000 0.962 108 Q HN 0.033 nan 8.270 nan 0.000 0.413 109 E N -0.811 119.403 120.200 0.023 0.000 2.347 109 E HA 0.006 4.356 4.350 0.000 0.000 0.196 109 E C 1.543 178.131 176.600 -0.020 0.000 1.008 109 E CA 0.930 57.342 56.400 0.021 0.000 0.852 109 E CB -0.367 29.355 29.700 0.037 0.000 0.783 109 E HN 0.494 nan 8.360 nan 0.000 0.505 110 A N 0.417 123.221 122.820 -0.026 0.000 1.930 110 A HA 0.110 4.430 4.320 0.000 0.000 0.215 110 A C 2.209 179.748 177.584 -0.075 0.000 1.176 110 A CA 1.294 53.291 52.037 -0.066 0.000 0.632 110 A CB -0.270 18.718 19.000 -0.021 0.000 0.819 110 A HN 0.218 nan 8.150 nan 0.000 0.445 111 A N -0.493 122.308 122.820 -0.031 0.000 2.206 111 A HA 0.372 4.692 4.320 0.000 0.000 0.211 111 A C 0.795 178.369 177.584 -0.017 0.000 1.158 111 A CA 0.216 52.241 52.037 -0.020 0.000 0.761 111 A CB -0.500 18.498 19.000 -0.002 0.000 0.801 111 A HN 0.231 nan 8.150 nan 0.000 0.473 112 V N 1.860 121.763 119.914 -0.019 0.000 2.521 112 V HA 0.023 4.143 4.120 0.000 0.000 0.286 112 V C 0.604 176.688 176.094 -0.016 0.000 1.034 112 V CA -0.281 62.021 62.300 0.003 0.000 1.045 112 V CB 0.917 32.753 31.823 0.022 0.000 0.974 112 V HN 0.428 nan 8.190 nan 0.000 0.480 113 E N 4.552 124.755 120.200 0.006 0.000 2.029 113 E HA 0.079 4.430 4.350 0.000 0.000 0.276 113 E C 1.056 177.661 176.600 0.008 0.000 1.163 113 E CA 0.010 56.413 56.400 0.005 0.000 0.909 113 E CB 1.084 30.793 29.700 0.015 0.000 1.046 113 E HN 0.573 nan 8.360 nan 0.000 0.406 114 V N 4.254 124.167 119.914 -0.001 0.000 2.248 114 V HA -0.501 3.619 4.120 0.000 0.000 0.254 114 V C 2.363 178.465 176.094 0.012 0.000 1.050 114 V CA 2.846 65.150 62.300 0.007 0.000 1.063 114 V CB -0.998 30.839 31.823 0.024 0.000 0.688 114 V HN 0.880 nan 8.190 nan 0.000 0.474 115 S N 0.058 115.768 115.700 0.016 0.000 2.406 115 S HA -0.369 4.101 4.470 0.000 0.000 0.242 115 S C 1.500 176.107 174.600 0.012 0.000 1.079 115 S CA 2.093 60.302 58.200 0.015 0.000 1.133 115 S CB -0.805 62.405 63.200 0.016 0.000 1.005 115 S HN 0.753 nan 8.310 nan 0.000 0.443 116 Q N 1.353 121.163 119.800 0.017 0.000 2.491 116 Q HA 0.331 4.671 4.340 0.000 0.000 0.214 116 Q C -0.104 175.904 176.000 0.014 0.000 0.970 116 Q CA 0.224 56.040 55.803 0.022 0.000 0.960 116 Q CB -0.711 28.050 28.738 0.037 0.000 0.996 116 Q HN 0.615 nan 8.270 nan 0.000 0.524 117 L N 0.651 121.872 121.223 -0.003 0.000 2.264 117 L HA 0.292 4.632 4.340 0.000 0.000 0.289 117 L C 1.712 178.563 176.870 -0.031 0.000 1.044 117 L CA -0.490 54.331 54.840 -0.032 0.000 0.807 117 L CB 1.172 43.217 42.059 -0.023 0.000 1.192 117 L HN -0.023 nan 8.230 nan 0.000 0.425 118 R N 1.229 121.696 120.500 -0.055 0.000 2.234 118 R HA -0.237 4.103 4.340 0.000 0.000 0.241 118 R C 0.592 176.880 176.300 -0.020 0.000 1.115 118 R CA 1.996 58.071 56.100 -0.041 0.000 0.913 118 R CB 0.018 30.282 30.300 -0.061 0.000 0.911 118 R HN 0.666 nan 8.270 nan 0.000 0.430 119 D N -0.518 119.873 120.400 -0.015 0.000 2.175 119 D HA 0.184 4.824 4.640 0.000 0.000 0.248 119 D C -2.513 173.790 176.300 0.006 0.000 1.047 119 D CA -2.134 51.867 54.000 0.002 0.000 0.883 119 D CB 1.533 42.340 40.800 0.011 0.000 1.180 119 D HN 0.033 nan 8.370 nan 0.000 0.438 120 P HA 0.213 nan 4.420 nan 0.000 0.266 120 P C -0.966 176.357 177.300 0.039 0.000 1.586 120 P CA -0.364 62.751 63.100 0.025 0.000 1.088 120 P CB 0.385 32.101 31.700 0.027 0.000 1.584 121 Q N 2.054 121.879 119.800 0.042 0.000 2.397 121 Q HA 0.175 4.515 4.340 0.000 0.000 0.260 121 Q C -0.216 175.839 176.000 0.093 0.000 1.002 121 Q CA -0.396 55.446 55.803 0.065 0.000 0.716 121 Q CB 0.989 29.757 28.738 0.049 0.000 1.258 121 Q HN 0.528 nan 8.270 nan 0.000 0.477 122 H N 2.129 121.214 119.070 0.025 0.000 3.064 122 H HA -0.096 4.460 4.556 0.000 0.000 0.329 122 H C 0.738 176.088 175.328 0.036 0.000 1.020 122 H CA 1.158 57.224 56.048 0.029 0.000 1.402 122 H CB 0.855 30.632 29.762 0.026 0.000 1.379 122 H HN 0.666 nan 8.280 nan 0.000 0.594 123 D N 3.750 124.173 120.400 0.039 0.000 2.158 123 D HA -0.179 4.461 4.640 0.000 0.000 0.197 123 D C 2.111 178.568 176.300 0.261 0.000 0.995 123 D CA 1.358 55.430 54.000 0.120 0.000 0.846 123 D CB 0.096 40.925 40.800 0.049 0.000 0.941 123 D HN 0.634 nan 8.370 nan 0.000 0.456 124 L N 0.033 121.625 121.223 0.614 0.000 2.275 124 L HA -0.069 4.271 4.340 0.000 0.000 0.215 124 L C 1.676 178.618 176.870 0.120 0.000 1.119 124 L CA 1.042 56.055 54.840 0.288 0.000 0.790 124 L CB -0.512 41.611 42.059 0.108 0.000 0.919 124 L HN 0.193 nan 8.230 nan 0.000 0.443 125 E N -0.182 120.094 120.200 0.126 0.000 2.463 125 E HA -0.031 4.320 4.350 0.000 0.000 0.191 125 E C 1.378 178.028 176.600 0.083 0.000 1.083 125 E CA 0.084 56.523 56.400 0.064 0.000 0.872 125 E CB 0.148 29.881 29.700 0.054 0.000 0.966 125 E HN 0.401 nan 8.360 nan 0.000 0.491 126 R N 0.373 120.942 120.500 0.115 0.000 2.544 126 R HA 0.153 4.493 4.340 0.000 0.000 0.303 126 R C 0.021 176.424 176.300 0.171 0.000 0.939 126 R CA 0.132 56.304 56.100 0.119 0.000 1.102 126 R CB 1.503 31.863 30.300 0.100 0.000 1.440 126 R HN 0.132 nan 8.270 nan 0.000 0.532 127 V N -3.046 116.976 119.914 0.180 0.000 3.141 127 V HA 0.495 4.615 4.120 0.000 0.000 0.312 127 V C 0.049 176.258 176.094 0.191 0.000 1.157 127 V CA -0.895 61.557 62.300 0.253 0.000 1.041 127 V CB 2.650 34.634 31.823 0.268 0.000 1.071 127 V HN -0.122 nan 8.190 nan 0.000 0.441 128 K N -0.526 120.025 120.400 0.252 0.000 2.306 128 K HA 0.411 4.731 4.320 0.000 0.000 0.200 128 K C 0.255 176.917 176.600 0.103 0.000 1.083 128 K CA 0.226 56.606 56.287 0.156 0.000 0.959 128 K CB 0.391 33.006 32.500 0.193 0.000 0.994 128 K HN 0.546 nan 8.250 nan 0.000 0.492 129 K N 1.279 121.745 120.400 0.110 0.000 2.579 129 K HA 0.201 4.521 4.320 0.000 0.000 0.225 129 K C -2.478 174.158 176.600 0.060 0.000 0.992 129 K CA -1.770 54.515 56.287 -0.004 0.000 1.018 129 K CB 1.781 34.127 32.500 -0.256 0.000 1.249 129 K HN -0.194 nan 8.250 nan 0.000 0.489 130 P HA -0.359 nan 4.420 nan 0.000 0.229 130 P C 1.213 178.504 177.300 -0.015 0.000 1.147 130 P CA 1.781 64.903 63.100 0.038 0.000 0.949 130 P CB 0.219 31.931 31.700 0.021 0.000 0.786 131 E N -1.266 118.873 120.200 -0.100 0.000 2.209 131 E HA -0.197 4.153 4.350 0.000 0.000 0.196 131 E C 0.343 176.628 176.600 -0.524 0.000 0.993 131 E CA 1.066 57.279 56.400 -0.312 0.000 0.819 131 E CB -0.815 28.645 29.700 -0.401 0.000 0.745 131 E HN 0.395 nan 8.360 nan 0.000 0.477 132 W N 0.401 121.661 121.300 -0.067 0.000 2.469 132 W HA 0.500 5.160 4.660 0.000 0.000 0.320 132 W C -0.690 175.880 176.519 0.085 0.000 1.086 132 W CA -0.857 56.487 57.345 -0.002 0.000 1.211 132 W CB 1.818 31.296 29.460 0.029 0.000 1.298 132 W HN -0.232 nan 8.180 nan 0.000 0.525 133 V N 6.815 126.949 119.914 0.366 0.000 2.567 133 V HA 0.503 4.623 4.120 0.000 0.000 0.298 133 V C -0.697 175.514 176.094 0.195 0.000 1.047 133 V CA -0.858 61.592 62.300 0.251 0.000 0.880 133 V CB 0.770 32.705 31.823 0.187 0.000 1.009 133 V HN 0.440 nan 8.190 nan 0.000 0.429 134 I N 5.739 126.325 120.570 0.027 0.000 2.406 134 I HA 0.711 4.881 4.170 0.000 0.000 0.290 134 I C -1.143 174.937 176.117 -0.062 0.000 0.999 134 I CA -0.715 60.531 61.300 -0.090 0.000 1.124 134 I CB 1.742 39.469 38.000 -0.456 0.000 1.289 134 I HN 0.368 nan 8.210 nan 0.000 0.441 135 L N 5.906 127.139 121.223 0.017 0.000 2.370 135 L HA 0.530 4.870 4.340 0.000 0.000 0.266 135 L C -0.245 176.666 176.870 0.067 0.000 1.002 135 L CA -0.943 53.872 54.840 -0.041 0.000 0.818 135 L CB 2.925 44.845 42.059 -0.232 0.000 1.325 135 L HN 0.585 nan 8.230 nan 0.000 0.418 136 I N 2.451 123.050 120.570 0.048 0.000 2.372 136 I HA 0.025 4.195 4.170 0.000 0.000 0.298 136 I C 1.101 177.241 176.117 0.038 0.000 1.137 136 I CA 0.418 61.788 61.300 0.116 0.000 1.314 136 I CB 0.810 38.858 38.000 0.080 0.000 1.444 136 I HN 0.836 nan 8.210 nan 0.000 0.541 137 G N 6.441 115.385 108.800 0.240 0.000 2.899 137 G HA2 0.134 4.094 3.960 0.000 0.000 0.258 137 G HA3 0.134 4.094 3.960 0.000 0.000 0.258 137 G C 0.182 175.119 174.900 0.061 0.000 0.765 137 G CA 0.031 45.195 45.100 0.107 0.000 2.018 137 G HN 0.432 nan 8.290 nan 0.000 0.587 138 V N 1.776 121.659 119.914 -0.052 0.000 2.465 138 V HA 0.086 4.206 4.120 0.000 0.000 0.263 138 V C 0.833 176.907 176.094 -0.032 0.000 0.981 138 V CA -1.522 60.773 62.300 -0.009 0.000 0.838 138 V CB 0.516 32.344 31.823 0.008 0.000 1.068 138 V HN 0.718 nan 8.190 nan 0.000 0.458 139 C N 3.271 122.580 119.300 0.016 0.000 2.502 139 C HA 0.064 4.524 4.460 0.000 0.000 0.404 139 C C 2.124 177.211 174.990 0.163 0.000 1.409 139 C CA 1.030 60.149 59.018 0.168 0.000 1.648 139 C CB 0.093 28.042 27.740 0.349 0.000 2.571 139 C HN 0.952 nan 8.230 nan 0.000 0.601 140 T N 1.278 115.952 114.554 0.199 0.000 2.867 140 T HA -0.138 4.212 4.350 0.000 0.000 0.268 140 T C 1.527 176.333 174.700 0.177 0.000 1.057 140 T CA 1.887 64.072 62.100 0.141 0.000 1.136 140 T CB -0.704 68.239 68.868 0.124 0.000 0.874 140 T HN 0.949 nan 8.240 nan 0.000 0.466 141 H N 1.296 120.415 119.070 0.082 0.000 2.650 141 H HA 0.007 4.563 4.556 0.000 0.000 0.297 141 H C 1.252 176.615 175.328 0.059 0.000 1.038 141 H CA 1.598 57.680 56.048 0.057 0.000 1.103 141 H CB -0.136 29.675 29.762 0.081 0.000 1.451 141 H HN 0.249 nan 8.280 nan 0.000 0.680 142 L N -0.167 121.108 121.223 0.087 0.000 3.016 142 L HA 0.232 4.572 4.340 0.000 0.000 0.267 142 L C 0.644 177.548 176.870 0.057 0.000 1.182 142 L CA 0.221 55.066 54.840 0.009 0.000 0.997 142 L CB 1.233 43.279 42.059 -0.022 0.000 1.354 142 L HN 0.657 nan 8.230 nan 0.000 0.569 143 G N 1.830 110.686 108.800 0.094 0.000 2.325 143 G HA2 -0.272 3.688 3.960 0.000 0.000 0.274 143 G HA3 -0.272 3.688 3.960 0.000 0.000 0.274 143 G C -0.018 174.915 174.900 0.055 0.000 0.921 143 G CA 0.259 45.403 45.100 0.073 0.000 1.340 143 G HN 0.455 nan 8.290 nan 0.000 0.447 144 c N 1.297 119.932 118.600 0.058 0.000 2.301 144 c HA 0.649 5.219 4.570 0.000 0.000 0.323 144 c C 0.919 175.049 174.090 0.066 0.000 1.265 144 c CA -1.538 54.819 56.329 0.047 0.000 1.503 144 c CB 0.446 42.966 42.510 0.018 0.000 2.195 144 c HN 0.891 nan 8.230 nan 0.000 0.477 145 V N 4.520 124.490 119.914 0.093 0.000 2.901 145 V HA -0.068 4.052 4.120 0.000 0.000 0.290 145 V C -1.373 174.796 176.094 0.125 0.000 1.326 145 V CA 0.341 62.724 62.300 0.138 0.000 1.395 145 V CB -0.493 31.458 31.823 0.213 0.000 0.849 145 V HN 0.779 nan 8.190 nan 0.000 0.504 146 P HA 0.400 nan 4.420 nan 0.000 0.274 146 P C -0.556 176.872 177.300 0.213 0.000 1.260 146 P CA -0.406 62.757 63.100 0.105 0.000 0.793 146 P CB 0.541 32.259 31.700 0.030 0.000 1.048 147 I N -0.074 120.650 120.570 0.257 0.000 2.495 147 I HA 0.342 4.512 4.170 0.000 0.000 0.277 147 I C 0.196 176.447 176.117 0.223 0.000 1.045 147 I CA -0.463 60.995 61.300 0.264 0.000 1.135 147 I CB 0.536 38.664 38.000 0.213 0.000 1.241 147 I HN 0.300 nan 8.210 nan 0.000 0.469 148 A N 5.081 128.044 122.820 0.238 0.000 2.613 148 A HA 0.044 4.364 4.320 0.000 0.000 0.230 148 A C 1.157 178.678 177.584 -0.105 0.000 1.051 148 A CA 0.644 52.590 52.037 -0.151 0.000 0.754 148 A CB -0.123 18.845 19.000 -0.053 0.000 0.979 148 A HN 0.920 nan 8.150 nan 0.000 0.510 149 N N -2.108 116.469 118.700 -0.206 0.000 2.800 149 N HA -0.216 4.524 4.740 0.000 0.000 0.250 149 N C 0.156 175.647 175.510 -0.030 0.000 1.078 149 N CA 1.277 54.272 53.050 -0.092 0.000 0.804 149 N CB -1.829 36.625 38.487 -0.054 0.000 1.135 149 N HN 1.346 nan 8.380 nan 0.000 0.565 150 A N -0.451 122.375 122.820 0.009 0.000 2.392 150 A HA 0.950 5.270 4.320 0.000 0.000 0.283 150 A C 1.000 178.621 177.584 0.062 0.000 1.197 150 A CA 0.417 52.466 52.037 0.020 0.000 0.895 150 A CB 1.241 20.273 19.000 0.053 0.000 1.400 150 A HN 1.157 nan 8.150 nan 0.000 0.461 151 G N -1.075 107.703 108.800 -0.037 0.000 2.582 151 G HA2 0.011 3.971 3.960 0.000 0.000 0.222 151 G HA3 0.011 3.971 3.960 0.000 0.000 0.222 151 G C -0.251 174.787 174.900 0.229 0.000 1.311 151 G CA 0.457 45.536 45.100 -0.034 0.000 0.915 151 G HN 0.711 nan 8.290 nan 0.000 0.528 152 D N -1.274 119.531 120.400 0.675 0.000 2.473 152 D HA 0.209 4.849 4.640 0.000 0.000 0.242 152 D C 1.409 177.743 176.300 0.057 0.000 1.106 152 D CA 0.286 54.439 54.000 0.255 0.000 0.854 152 D CB 0.261 41.065 40.800 0.005 0.000 1.192 152 D HN 0.181 nan 8.370 nan 0.000 0.503 153 F N 1.027 121.097 119.950 0.200 0.000 2.777 153 F HA 0.352 4.879 4.527 0.000 0.000 0.291 153 F C 1.393 177.249 175.800 0.093 0.000 1.187 153 F CA -0.322 57.749 58.000 0.118 0.000 1.406 153 F CB 0.077 39.147 39.000 0.116 0.000 0.982 153 F HN -0.148 nan 8.300 nan 0.000 0.509 154 G N 0.921 109.837 108.800 0.194 0.000 2.352 154 G HA2 0.006 3.966 3.960 0.000 0.000 0.283 154 G HA3 0.006 3.966 3.960 0.000 0.000 0.283 154 G C 0.671 175.632 174.900 0.102 0.000 0.946 154 G CA 0.278 45.441 45.100 0.105 0.000 1.317 154 G HN 0.841 nan 8.290 nan 0.000 0.478 155 G N -0.371 108.488 108.800 0.099 0.000 3.246 155 G HA2 0.549 4.509 3.960 0.000 0.000 0.160 155 G HA3 0.549 4.509 3.960 0.000 0.000 0.160 155 G C -0.610 174.208 174.900 -0.137 0.000 1.458 155 G CA -0.105 45.029 45.100 0.056 0.000 1.139 155 G HN 0.568 nan 8.290 nan 0.000 0.750 156 Y N -0.976 119.413 120.300 0.148 0.000 2.534 156 Y HA 0.670 5.220 4.550 0.000 0.000 0.345 156 Y C -1.495 174.502 175.900 0.161 0.000 1.031 156 Y CA -0.869 57.301 58.100 0.118 0.000 1.022 156 Y CB 2.521 41.005 38.460 0.040 0.000 1.292 156 Y HN 0.475 nan 8.280 nan 0.000 0.459 157 Y N 1.987 122.377 120.300 0.151 0.000 2.446 157 Y HA 0.555 5.105 4.550 0.000 0.000 0.345 157 Y C -0.808 175.132 175.900 0.068 0.000 0.984 157 Y CA -1.606 56.502 58.100 0.014 0.000 1.058 157 Y CB 1.560 39.955 38.460 -0.109 0.000 1.220 157 Y HN 0.787 nan 8.280 nan 0.000 0.455 158 C N 9.873 128.688 119.300 -0.808 0.000 2.250 158 C HA 0.488 4.948 4.460 0.000 0.000 0.319 158 C C -1.612 173.140 174.990 -0.397 0.000 1.124 158 C CA -2.530 56.275 59.018 -0.355 0.000 1.527 158 C CB -0.147 27.500 27.740 -0.155 0.000 2.001 158 C HN 0.816 nan 8.230 nan 0.000 0.435 159 P HA -0.145 nan 4.420 nan 0.000 0.218 159 P C 1.843 179.194 177.300 0.084 0.000 1.154 159 P CA 1.839 65.124 63.100 0.308 0.000 0.872 159 P CB -0.104 31.727 31.700 0.217 0.000 0.790 160 c N -2.323 116.238 118.600 -0.066 0.000 2.381 160 c HA -0.187 4.383 4.570 0.000 0.000 0.273 160 c C 1.988 175.798 174.090 -0.466 0.000 1.160 160 c CA 1.879 58.039 56.329 -0.282 0.000 1.817 160 c CB -2.110 40.203 42.510 -0.328 0.000 2.123 160 c HN 0.438 nan 8.230 nan 0.000 0.464 161 H N -3.583 115.532 119.070 0.075 0.000 3.770 161 H HA 0.307 4.863 4.556 0.000 0.000 0.264 161 H C 1.155 176.523 175.328 0.067 0.000 1.164 161 H CA 0.554 56.663 56.048 0.102 0.000 1.158 161 H CB 0.305 30.190 29.762 0.205 0.000 1.653 161 H HN 0.345 nan 8.280 nan 0.000 0.795 162 G N 1.070 109.943 108.800 0.122 0.000 2.141 162 G HA2 -0.260 3.700 3.960 0.000 0.000 0.195 162 G HA3 -0.260 3.700 3.960 0.000 0.000 0.195 162 G C -0.193 174.738 174.900 0.052 0.000 1.012 162 G CA 0.106 45.327 45.100 0.202 0.000 0.696 162 G HN 0.228 nan 8.290 nan 0.000 0.508 163 S N 1.165 116.708 115.700 -0.261 0.000 2.430 163 S HA 0.443 4.913 4.470 0.000 0.000 0.289 163 S C 0.306 174.655 174.600 -0.418 0.000 1.143 163 S CA -0.485 57.508 58.200 -0.345 0.000 1.067 163 S CB 0.314 63.200 63.200 -0.523 0.000 0.964 163 S HN 0.441 nan 8.310 nan 0.000 0.485 164 H N 2.206 121.093 119.070 -0.305 0.000 2.525 164 H HA 0.271 4.827 4.556 0.000 0.000 0.339 164 H C -1.105 174.036 175.328 -0.311 0.000 1.109 164 H CA -0.158 55.829 56.048 -0.101 0.000 1.352 164 H CB 0.729 30.664 29.762 0.288 0.000 1.461 164 H HN 0.464 nan 8.280 nan 0.000 0.533 165 Y N 1.911 122.287 120.300 0.127 0.000 2.391 165 Y HA 0.039 4.589 4.550 0.000 0.000 0.341 165 Y C 0.426 176.415 175.900 0.148 0.000 0.965 165 Y CA -1.217 56.919 58.100 0.059 0.000 1.067 165 Y CB 1.033 39.521 38.460 0.047 0.000 1.199 165 Y HN 0.727 nan 8.280 nan 0.000 0.450 166 D N 1.174 121.720 120.400 0.244 0.000 2.314 166 D HA 0.110 4.750 4.640 0.000 0.000 0.252 166 D C 1.142 177.596 176.300 0.257 0.000 1.295 166 D CA 0.208 54.342 54.000 0.223 0.000 0.995 166 D CB 0.466 41.347 40.800 0.135 0.000 1.125 166 D HN 0.514 nan 8.370 nan 0.000 0.537 167 A N -0.704 122.226 122.820 0.184 0.000 2.066 167 A HA -0.068 4.252 4.320 0.000 0.000 0.218 167 A C 2.084 179.784 177.584 0.194 0.000 1.157 167 A CA 1.808 53.941 52.037 0.160 0.000 0.670 167 A CB -0.789 18.266 19.000 0.092 0.000 0.804 167 A HN 0.561 nan 8.150 nan 0.000 0.453 168 S N -1.103 114.684 115.700 0.146 0.000 2.548 168 S HA 0.359 4.829 4.470 0.000 0.000 0.215 168 S C 1.167 175.811 174.600 0.073 0.000 0.976 168 S CA 1.121 59.386 58.200 0.110 0.000 0.908 168 S CB -0.470 62.775 63.200 0.075 0.000 0.781 168 S HN 1.940 nan 8.310 nan 0.000 0.519 169 G N 1.684 110.548 108.800 0.108 0.000 2.326 169 G HA2 -0.207 3.753 3.960 0.000 0.000 0.286 169 G HA3 -0.207 3.753 3.960 0.000 0.000 0.286 169 G C -0.262 174.614 174.900 -0.039 0.000 1.096 169 G CA -0.177 44.920 45.100 -0.005 0.000 1.003 169 G HN 0.555 nan 8.290 nan 0.000 0.503 170 R N -0.571 119.988 120.500 0.097 0.000 2.393 170 R HA 0.478 4.818 4.340 0.000 0.000 0.310 170 R C 0.643 177.031 176.300 0.146 0.000 0.968 170 R CA -1.117 55.032 56.100 0.082 0.000 0.867 170 R CB 1.447 31.762 30.300 0.024 0.000 1.124 170 R HN 0.383 nan 8.270 nan 0.000 0.450 171 I N 3.870 124.553 120.570 0.189 0.000 2.828 171 I HA -0.162 4.008 4.170 0.000 0.000 0.292 171 I C 0.721 176.710 176.117 -0.213 0.000 1.206 171 I CA 1.037 62.344 61.300 0.012 0.000 1.420 171 I CB 0.273 38.280 38.000 0.012 0.000 1.368 171 I HN 0.629 nan 8.210 nan 0.000 0.556 172 R N 5.993 126.244 120.500 -0.415 0.000 2.556 172 R HA 0.306 4.646 4.340 0.000 0.000 0.276 172 R C -0.396 175.664 176.300 -0.400 0.000 0.931 172 R CA -0.203 55.491 56.100 -0.677 0.000 1.061 172 R CB 0.347 29.510 30.300 -1.895 0.000 1.432 172 R HN 0.489 nan 8.270 nan 0.000 0.547 173 K N 1.240 121.494 120.400 -0.244 0.000 2.652 173 K HA 0.340 4.660 4.320 0.000 0.000 0.249 173 K C -0.273 176.225 176.600 -0.170 0.000 0.986 173 K CA -0.323 55.898 56.287 -0.111 0.000 0.867 173 K CB 2.773 35.237 32.500 -0.060 0.000 1.201 173 K HN 0.065 nan 8.250 nan 0.000 0.450 174 G N 1.976 110.677 108.800 -0.165 0.000 2.525 174 G HA2 0.137 4.097 3.960 0.000 0.000 0.276 174 G HA3 0.137 4.097 3.960 0.000 0.000 0.276 174 G C -1.835 172.911 174.900 -0.256 0.000 1.388 174 G CA -0.685 44.269 45.100 -0.243 0.000 1.050 174 G HN 0.263 nan 8.290 nan 0.000 0.520 175 P HA 0.250 nan 4.420 nan 0.000 0.255 175 P C 0.426 177.303 177.300 -0.705 0.000 1.301 175 P CA -0.054 62.771 63.100 -0.458 0.000 0.817 175 P CB 0.039 31.581 31.700 -0.262 0.000 1.259 176 A N 1.869 124.280 122.820 -0.682 0.000 2.466 176 A HA 0.235 4.555 4.320 0.000 0.000 0.238 176 A C -1.098 176.411 177.584 -0.124 0.000 1.074 176 A CA -0.522 51.297 52.037 -0.362 0.000 0.774 176 A CB -0.328 18.556 19.000 -0.193 0.000 1.015 176 A HN 0.066 nan 8.150 nan 0.000 0.498 177 P HA 0.105 nan 4.420 nan 0.000 0.212 177 P C 0.278 177.592 177.300 0.024 0.000 1.171 177 P CA 0.724 63.841 63.100 0.028 0.000 0.892 177 P CB -0.047 31.691 31.700 0.063 0.000 0.769 178 L N -1.652 119.604 121.223 0.055 0.000 2.585 178 L HA 0.430 4.770 4.340 0.000 0.000 0.260 178 L C 0.783 177.720 176.870 0.111 0.000 1.085 178 L CA -1.204 53.671 54.840 0.057 0.000 0.913 178 L CB -0.215 41.872 42.059 0.046 0.000 1.638 178 L HN -0.176 nan 8.230 nan 0.000 0.531 179 N N -0.257 118.494 118.700 0.086 0.000 2.418 179 N HA 0.470 5.210 4.740 0.000 0.000 0.283 179 N C -0.627 174.836 175.510 -0.078 0.000 1.267 179 N CA -0.536 52.563 53.050 0.083 0.000 0.975 179 N CB 0.460 38.957 38.487 0.017 0.000 1.167 179 N HN 0.314 nan 8.380 nan 0.000 0.581 180 L N 0.766 121.792 121.223 -0.328 0.000 2.380 180 L HA 0.191 4.531 4.340 0.000 0.000 0.273 180 L C 1.183 177.942 176.870 -0.184 0.000 1.138 180 L CA -0.256 54.350 54.840 -0.390 0.000 0.832 180 L CB 0.401 42.085 42.059 -0.625 0.000 1.124 180 L HN 0.487 nan 8.230 nan 0.000 0.454 181 E N 1.788 121.917 120.200 -0.119 0.000 2.404 181 E HA 0.176 4.526 4.350 0.000 0.000 0.261 181 E C -1.268 175.324 176.600 -0.013 0.000 1.074 181 E CA -0.428 55.948 56.400 -0.039 0.000 0.917 181 E CB 1.215 30.911 29.700 -0.008 0.000 0.965 181 E HN 0.292 nan 8.360 nan 0.000 0.433 182 V N 6.544 126.486 119.914 0.047 0.000 2.325 182 V HA 0.261 4.381 4.120 0.000 0.000 0.280 182 V C -1.939 174.257 176.094 0.170 0.000 1.016 182 V CA -1.456 60.908 62.300 0.106 0.000 0.818 182 V CB 1.032 32.945 31.823 0.151 0.000 1.019 182 V HN 0.735 nan 8.190 nan 0.000 0.434 183 P HA 0.061 nan 4.420 nan 0.000 0.271 183 P C 0.007 177.486 177.300 0.298 0.000 1.238 183 P CA 0.083 63.348 63.100 0.275 0.000 0.794 183 P CB 0.667 32.617 31.700 0.418 0.000 0.959 184 S N 0.507 116.350 115.700 0.238 0.000 2.565 184 S HA 0.536 5.006 4.470 0.000 0.000 0.274 184 S C -1.132 173.530 174.600 0.104 0.000 1.309 184 S CA -0.370 57.899 58.200 0.115 0.000 1.043 184 S CB -0.661 62.585 63.200 0.077 0.000 0.939 184 S HN 0.448 nan 8.310 nan 0.000 0.504 185 Y N 1.007 121.197 120.300 -0.184 0.000 2.357 185 Y HA 0.463 5.013 4.550 0.000 0.000 0.319 185 Y C -1.236 174.456 175.900 -0.347 0.000 1.225 185 Y CA -1.115 56.783 58.100 -0.337 0.000 1.095 185 Y CB 0.086 38.260 38.460 -0.476 0.000 1.302 185 Y HN 0.682 nan 8.280 nan 0.000 0.429 186 E N 3.432 123.456 120.200 -0.295 0.000 2.171 186 E HA 0.519 4.869 4.350 0.000 0.000 0.271 186 E C -1.726 174.714 176.600 -0.266 0.000 0.916 186 E CA -0.915 55.328 56.400 -0.262 0.000 0.774 186 E CB 1.684 31.302 29.700 -0.137 0.000 1.128 186 E HN 0.479 nan 8.360 nan 0.000 0.403 187 F N 2.725 122.641 119.950 -0.056 0.000 2.471 187 F HA 0.074 4.601 4.527 0.000 0.000 0.365 187 F C 1.848 177.609 175.800 -0.065 0.000 1.095 187 F CA -0.021 57.939 58.000 -0.066 0.000 1.174 187 F CB 1.023 39.986 39.000 -0.062 0.000 1.105 187 F HN 0.651 nan 8.300 nan 0.000 0.535 188 T N -0.805 113.783 114.554 0.056 0.000 3.160 188 T HA 0.022 4.372 4.350 0.000 0.000 0.210 188 T C 1.231 175.951 174.700 0.032 0.000 0.940 188 T CA 0.393 62.502 62.100 0.016 0.000 1.985 188 T CB -0.423 68.428 68.868 -0.028 0.000 1.524 188 T HN 0.430 nan 8.240 nan 0.000 0.428 189 S N 1.415 117.125 115.700 0.016 0.000 2.626 189 S HA 0.112 4.582 4.470 0.000 0.000 0.257 189 S C 1.310 175.928 174.600 0.029 0.000 1.288 189 S CA 0.045 58.254 58.200 0.016 0.000 0.980 189 S CB 0.109 63.311 63.200 0.003 0.000 0.975 189 S HN 0.709 nan 8.310 nan 0.000 0.577 190 D N 0.502 120.912 120.400 0.018 0.000 2.310 190 D HA -0.125 4.515 4.640 0.000 0.000 0.212 190 D C 0.657 176.963 176.300 0.010 0.000 0.965 190 D CA 0.843 54.851 54.000 0.012 0.000 0.879 190 D CB -0.325 40.480 40.800 0.009 0.000 0.921 190 D HN 0.710 nan 8.370 nan 0.000 0.510 191 D N -0.364 120.041 120.400 0.009 0.000 2.398 191 D HA 0.027 4.667 4.640 0.000 0.000 0.210 191 D C 0.493 176.772 176.300 -0.036 0.000 1.094 191 D CA -0.145 53.851 54.000 -0.006 0.000 0.839 191 D CB 0.194 40.998 40.800 0.006 0.000 0.963 191 D HN 0.169 nan 8.370 nan 0.000 0.506 192 M N 1.314 120.909 119.600 -0.009 0.000 2.197 192 M HA 0.411 4.891 4.480 0.000 0.000 0.301 192 M C -1.301 174.973 176.300 -0.043 0.000 0.987 192 M CA -0.903 54.367 55.300 -0.050 0.000 0.921 192 M CB 3.103 35.667 32.600 -0.060 0.000 1.569 192 M HN -0.242 nan 8.290 nan 0.000 0.431 193 V N 5.561 125.349 119.914 -0.211 0.000 2.638 193 V HA 0.619 4.739 4.120 0.000 0.000 0.306 193 V C -1.099 174.726 176.094 -0.448 0.000 1.052 193 V CA -0.571 61.446 62.300 -0.472 0.000 0.885 193 V CB 2.409 33.589 31.823 -1.072 0.000 0.999 193 V HN 0.790 nan 8.190 nan 0.000 0.424 194 I N 7.373 127.714 120.570 -0.383 0.000 2.382 194 I HA 0.377 4.547 4.170 0.000 0.000 0.285 194 I C -0.334 175.561 176.117 -0.370 0.000 1.007 194 I CA -0.885 60.208 61.300 -0.345 0.000 1.142 194 I CB 1.820 39.685 38.000 -0.225 0.000 1.289 194 I HN 0.330 nan 8.210 nan 0.000 0.453 195 V N 4.474 124.049 119.914 -0.565 0.000 2.389 195 V HA 0.862 4.982 4.120 0.000 0.000 0.264 195 V C 0.744 176.339 176.094 -0.831 0.000 1.049 195 V CA -0.210 61.665 62.300 -0.708 0.000 0.932 195 V CB -0.187 31.032 31.823 -1.007 0.000 1.011 195 V HN 1.105 nan 8.190 nan 0.000 0.475 196 G N 0.000 108.636 108.800 -0.273 0.000 5.446 196 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 196 G CA 0.000 45.154 45.100 0.089 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925