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 1zp3_1_A DATA FIRST_RESID 4 DATA SEQUENCE FHASQRDALN QSLAEVQGQI NVSFEFFPPR TSEMEQTLWN SIDRLSSLKP DATA SEQUENCE KFVSVTYGAN SGERDRTHSI IKGIKDRTGL EAAPHLTCID ATPDELRTIA DATA SEQUENCE RDYWNNGIRH IVALRGDLPX XXXXXXMYAS DLVTLLKEVA DFDISVAAYP DATA SEQUENCE EVHPEAKSAQ ADLLNLKRKV DAGANRAITQ FFFDVESYLR FRDRCVSAGI DATA SEQUENCE DVEIIPGILP VSNFKQAKKF ADMTNVRIPA WMAQMFDGLD DDAETRKLVG DATA SEQUENCE ANIAMDMVKI LSREGVKDFH FYTLNRAEMS YAICHTLGVR P 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.799 175.800 -0.001 0.000 0.967 4 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 4 F CB 0.000 39.000 39.000 0.000 0.000 1.145 5 H N -0.382 118.686 119.070 -0.003 0.000 2.395 5 H HA 0.390 4.948 4.556 0.002 0.000 0.299 5 H C 2.631 177.956 175.328 -0.005 0.000 1.070 5 H CA 2.752 58.797 56.048 -0.005 0.000 1.356 5 H CB -0.943 28.814 29.762 -0.008 0.000 1.401 5 H HN 1.372 nan 8.280 nan 0.000 0.524 6 A N 0.860 123.677 122.820 -0.004 0.000 1.873 6 A HA 0.086 4.407 4.320 0.002 0.000 0.215 6 A C 3.055 180.638 177.584 -0.002 0.000 1.186 6 A CA 2.697 54.732 52.037 -0.003 0.000 0.616 6 A CB -1.400 17.598 19.000 -0.003 0.000 0.823 6 A HN 0.971 nan 8.150 nan 0.000 0.442 7 S N -1.106 114.593 115.700 -0.000 0.000 2.359 7 S HA -0.142 4.329 4.470 0.002 0.000 0.224 7 S C 2.284 176.886 174.600 0.002 0.000 1.035 7 S CA 2.978 61.178 58.200 0.001 0.000 1.018 7 S CB -0.950 62.251 63.200 0.002 0.000 0.876 7 S HN 0.943 nan 8.310 nan 0.000 0.448 8 Q N 0.844 120.646 119.800 0.002 0.000 2.096 8 Q HA -0.132 4.210 4.340 0.002 0.000 0.204 8 Q C 2.201 178.203 176.000 0.003 0.000 0.982 8 Q CA 1.946 57.751 55.803 0.003 0.000 0.850 8 Q CB -0.787 27.953 28.738 0.003 0.000 0.901 8 Q HN 0.816 nan 8.270 nan 0.000 0.422 9 R N 0.099 120.599 120.500 0.000 0.000 2.073 9 R HA -0.162 4.179 4.340 0.002 0.000 0.234 9 R C 1.555 177.856 176.300 0.002 0.000 1.134 9 R CA 1.915 58.015 56.100 -0.000 0.000 0.952 9 R CB -0.461 29.837 30.300 -0.004 0.000 0.850 9 R HN 0.545 nan 8.270 nan 0.000 0.433 10 D N 0.395 120.796 120.400 0.002 0.000 2.149 10 D HA -0.128 4.513 4.640 0.002 0.000 0.198 10 D C 1.723 178.026 176.300 0.004 0.000 0.990 10 D CA 1.486 55.487 54.000 0.003 0.000 0.839 10 D CB -0.241 40.560 40.800 0.002 0.000 0.948 10 D HN 0.400 nan 8.370 nan 0.000 0.460 11 A N 0.600 123.423 122.820 0.005 0.000 1.873 11 A HA -0.104 4.217 4.320 0.002 0.000 0.215 11 A C 2.390 179.980 177.584 0.010 0.000 1.186 11 A CA 0.833 52.875 52.037 0.007 0.000 0.616 11 A CB -0.802 18.203 19.000 0.008 0.000 0.823 11 A HN 0.190 nan 8.150 nan 0.000 0.442 12 L N -0.246 120.984 121.223 0.011 0.000 2.012 12 L HA -0.240 4.101 4.340 0.002 0.000 0.210 12 L C 2.360 179.237 176.870 0.011 0.000 1.073 12 L CA 1.507 56.355 54.840 0.014 0.000 0.748 12 L CB -0.682 41.386 42.059 0.015 0.000 0.891 12 L HN 0.377 nan 8.230 nan 0.000 0.431 13 N N -0.427 118.276 118.700 0.006 0.000 2.120 13 N HA -0.225 4.517 4.740 0.002 0.000 0.188 13 N C 1.817 177.327 175.510 0.001 0.000 1.024 13 N CA 1.039 54.090 53.050 0.003 0.000 0.852 13 N CB -0.285 38.204 38.487 0.002 0.000 1.003 13 N HN 0.268 nan 8.380 nan 0.000 0.424 14 Q N 0.983 120.785 119.800 0.003 0.000 2.079 14 Q HA -0.041 4.301 4.340 0.002 0.000 0.200 14 Q C 1.928 177.930 176.000 0.003 0.000 0.974 14 Q CA 1.861 57.665 55.803 0.002 0.000 0.840 14 Q CB -0.452 28.288 28.738 0.003 0.000 0.898 14 Q HN 0.437 nan 8.270 nan 0.000 0.430 15 S N -0.263 115.441 115.700 0.008 0.000 2.399 15 S HA -0.160 4.311 4.470 0.002 0.000 0.231 15 S C 1.832 176.439 174.600 0.011 0.000 1.022 15 S CA 1.172 59.379 58.200 0.012 0.000 0.983 15 S CB -0.581 62.630 63.200 0.019 0.000 0.803 15 S HN 0.410 nan 8.310 nan 0.000 0.480 16 L N 2.114 123.341 121.223 0.007 0.000 2.056 16 L HA 0.273 4.615 4.340 0.002 0.000 0.207 16 L C 2.669 179.529 176.870 -0.017 0.000 1.078 16 L CA 1.616 56.456 54.840 -0.000 0.000 0.749 16 L CB -1.279 40.776 42.059 -0.006 0.000 0.901 16 L HN 0.342 nan 8.230 nan 0.000 0.433 17 A N -0.971 121.837 122.820 -0.019 0.000 2.019 17 A HA -0.193 4.128 4.320 0.002 0.000 0.219 17 A C 2.097 179.667 177.584 -0.024 0.000 1.164 17 A CA 1.736 53.755 52.037 -0.030 0.000 0.644 17 A CB -0.546 18.442 19.000 -0.021 0.000 0.805 17 A HN 0.634 nan 8.150 nan 0.000 0.449 18 E N -0.833 119.361 120.200 -0.010 0.000 2.478 18 E HA 0.130 4.482 4.350 0.002 0.000 0.194 18 E C 1.825 178.425 176.600 -0.000 0.000 1.045 18 E CA 0.509 56.907 56.400 -0.004 0.000 0.868 18 E CB -0.068 29.634 29.700 0.002 0.000 0.885 18 E HN 0.554 nan 8.360 nan 0.000 0.505 19 V N 1.110 121.025 119.914 0.001 0.000 2.871 19 V HA -0.077 4.044 4.120 0.002 0.000 0.256 19 V C 1.619 177.714 176.094 0.002 0.000 1.082 19 V CA 1.448 63.756 62.300 0.012 0.000 1.105 19 V CB -1.432 30.406 31.823 0.026 0.000 0.713 19 V HN 0.200 nan 8.190 nan 0.000 0.473 20 Q N 1.176 120.964 119.800 -0.020 0.000 2.751 20 Q HA 0.378 4.719 4.340 0.002 0.000 0.338 20 Q C 1.245 177.237 176.000 -0.014 0.000 1.085 20 Q CA 1.024 56.807 55.803 -0.032 0.000 1.123 20 Q CB -1.648 27.061 28.738 -0.048 0.000 0.975 20 Q HN 2.423 nan 8.270 nan 0.000 0.399 21 G N 0.352 109.147 108.800 -0.008 0.000 2.255 21 G HA2 0.298 4.259 3.960 0.002 0.000 0.239 21 G HA3 0.298 4.259 3.960 0.002 0.000 0.239 21 G C 0.312 175.221 174.900 0.015 0.000 1.083 21 G CA 0.962 46.065 45.100 0.004 0.000 0.826 21 G HN 2.193 nan 8.290 nan 0.000 0.493 22 Q N -1.416 118.398 119.800 0.025 0.000 1.752 22 Q HA 0.608 4.949 4.340 0.002 0.000 0.169 22 Q C 0.330 176.361 176.000 0.051 0.000 0.747 22 Q CA 0.641 56.464 55.803 0.033 0.000 0.814 22 Q CB 0.000 28.756 28.738 0.029 0.000 1.218 22 Q HN 1.056 nan 8.270 nan 0.000 0.384 23 I N 2.217 122.826 120.570 0.065 0.000 2.404 23 I HA 0.447 4.619 4.170 0.002 0.000 0.293 23 I C -0.772 175.403 176.117 0.097 0.000 0.992 23 I CA -1.232 60.135 61.300 0.112 0.000 1.149 23 I CB 1.937 40.040 38.000 0.172 0.000 1.315 23 I HN 0.200 nan 8.210 nan 0.000 0.446 24 N N 5.705 124.459 118.700 0.091 0.000 2.473 24 N HA 0.546 5.287 4.740 0.002 0.000 0.291 24 N C -0.776 174.767 175.510 0.055 0.000 1.083 24 N CA -0.281 52.803 53.050 0.056 0.000 0.951 24 N CB 2.522 41.037 38.487 0.047 0.000 1.164 24 N HN 0.388 nan 8.380 nan 0.000 0.480 25 V N -1.458 118.429 119.914 -0.044 0.000 2.925 25 V HA 0.849 4.970 4.120 0.002 0.000 0.311 25 V C -0.235 175.561 176.094 -0.498 0.000 1.104 25 V CA -0.898 61.307 62.300 -0.159 0.000 0.954 25 V CB 1.652 33.406 31.823 -0.115 0.000 1.022 25 V HN 0.725 nan 8.190 nan 0.000 0.427 26 S N 2.179 117.479 115.700 -0.667 0.000 2.570 26 S HA 0.896 5.367 4.470 0.002 0.000 0.286 26 S C -1.187 172.855 174.600 -0.930 0.000 1.099 26 S CA -0.649 56.995 58.200 -0.927 0.000 0.913 26 S CB 1.768 64.197 63.200 -1.286 0.000 1.085 26 S HN 0.762 nan 8.310 nan 0.000 0.480 27 F N 0.453 120.223 119.950 -0.299 0.000 2.529 27 F HA 0.543 5.071 4.527 0.002 0.000 0.320 27 F C 0.270 175.721 175.800 -0.583 0.000 1.118 27 F CA -0.664 57.062 58.000 -0.456 0.000 0.915 27 F CB 1.931 40.668 39.000 -0.438 0.000 1.161 27 F HN 0.744 nan 8.300 nan 0.000 0.445 28 E N 3.334 123.225 120.200 -0.515 0.000 2.191 28 E HA 0.586 4.938 4.350 0.002 0.000 0.278 28 E C -1.669 174.628 176.600 -0.504 0.000 0.972 28 E CA -0.398 55.837 56.400 -0.274 0.000 0.804 28 E CB 1.151 30.859 29.700 0.013 0.000 1.110 28 E HN 0.480 nan 8.360 nan 0.000 0.394 29 F N 2.920 122.903 119.950 0.056 0.000 2.611 29 F HA 0.537 5.066 4.527 0.003 0.000 0.324 29 F C -0.467 175.331 175.800 -0.004 0.000 1.061 29 F CA -1.064 56.901 58.000 -0.059 0.000 0.954 29 F CB 1.210 40.096 39.000 -0.191 0.000 1.301 29 F HN 0.398 nan 8.300 nan 0.000 0.482 30 F N -0.856 119.180 119.950 0.143 0.000 2.577 30 F HA 0.824 5.352 4.527 0.002 0.000 0.318 30 F C -3.259 172.563 175.800 0.037 0.000 1.065 30 F CA -3.708 54.323 58.000 0.052 0.000 0.929 30 F CB 0.707 39.721 39.000 0.023 0.000 1.237 30 F HN 0.048 nan 8.300 nan 0.000 0.468 31 P HA 0.147 nan 4.420 nan 0.000 0.266 31 P C -2.454 174.974 177.300 0.213 0.000 1.215 31 P CA -0.517 62.679 63.100 0.159 0.000 0.763 31 P CB 0.124 31.938 31.700 0.190 0.000 0.806 32 P HA 0.115 nan 4.420 nan 0.000 0.269 32 P C 0.103 177.491 177.300 0.147 0.000 1.209 32 P CA 0.115 63.270 63.100 0.090 0.000 0.776 32 P CB 1.147 32.840 31.700 -0.012 0.000 0.876 33 R N 0.171 120.771 120.500 0.167 0.000 2.397 33 R HA 0.172 4.513 4.340 0.002 0.000 0.241 33 R C 0.662 177.016 176.300 0.091 0.000 0.914 33 R CA 0.248 56.422 56.100 0.123 0.000 1.071 33 R CB 0.343 30.713 30.300 0.117 0.000 1.116 33 R HN 0.629 nan 8.270 nan 0.000 0.524 34 T N -5.561 109.046 114.554 0.088 0.000 2.864 34 T HA 0.436 4.787 4.350 0.002 0.000 0.299 34 T C 1.024 175.762 174.700 0.063 0.000 1.166 34 T CA -0.253 61.887 62.100 0.067 0.000 1.007 34 T CB 1.644 70.549 68.868 0.061 0.000 1.219 34 T HN -0.043 nan 8.240 nan 0.000 0.506 35 S N 0.227 115.959 115.700 0.053 0.000 2.399 35 S HA -0.058 4.413 4.470 0.002 0.000 0.231 35 S C 1.698 176.328 174.600 0.050 0.000 1.022 35 S CA 1.718 59.949 58.200 0.052 0.000 0.983 35 S CB -0.785 62.438 63.200 0.039 0.000 0.803 35 S HN 0.806 nan 8.310 nan 0.000 0.480 36 E N 0.400 120.625 120.200 0.043 0.000 2.051 36 E HA -0.088 4.264 4.350 0.002 0.000 0.192 36 E C 1.919 178.539 176.600 0.033 0.000 0.991 36 E CA 1.318 57.740 56.400 0.036 0.000 0.799 36 E CB -0.325 29.395 29.700 0.033 0.000 0.748 36 E HN 0.647 nan 8.360 nan 0.000 0.449 37 M N 0.684 120.307 119.600 0.039 0.000 2.296 37 M HA -0.084 4.398 4.480 0.002 0.000 0.265 37 M C 1.788 178.071 176.300 -0.027 0.000 1.064 37 M CA 1.429 56.736 55.300 0.013 0.000 1.109 37 M CB -0.060 32.574 32.600 0.057 0.000 1.396 37 M HN 0.019 nan 8.290 nan 0.000 0.430 38 E N -0.261 119.958 120.200 0.031 0.000 2.051 38 E HA -0.254 4.097 4.350 0.002 0.000 0.192 38 E C 2.033 178.726 176.600 0.155 0.000 0.991 38 E CA 1.734 58.189 56.400 0.090 0.000 0.799 38 E CB -0.321 29.471 29.700 0.153 0.000 0.748 38 E HN 0.585 nan 8.360 nan 0.000 0.449 39 Q N -0.118 119.753 119.800 0.119 0.000 2.084 39 Q HA -0.100 4.241 4.340 0.002 0.000 0.202 39 Q C 2.111 178.144 176.000 0.057 0.000 0.978 39 Q CA 2.514 58.388 55.803 0.118 0.000 0.844 39 Q CB -0.842 27.934 28.738 0.062 0.000 0.898 39 Q HN 0.345 nan 8.270 nan 0.000 0.426 40 T N 1.210 115.762 114.554 -0.004 0.000 2.720 40 T HA -0.164 4.187 4.350 0.002 0.000 0.268 40 T C 1.618 176.244 174.700 -0.125 0.000 1.037 40 T CA 1.313 63.384 62.100 -0.049 0.000 1.144 40 T CB -0.453 68.388 68.868 -0.045 0.000 0.864 40 T HN 0.282 nan 8.240 nan 0.000 0.444 41 L N -0.143 120.943 121.223 -0.229 0.000 1.989 41 L HA -0.013 4.328 4.340 0.002 0.000 0.211 41 L C 1.997 178.528 176.870 -0.565 0.000 1.071 41 L CA 1.697 56.251 54.840 -0.476 0.000 0.749 41 L CB -0.846 40.799 42.059 -0.690 0.000 0.890 41 L HN 0.397 nan 8.230 nan 0.000 0.431 42 W N -0.168 121.023 121.300 -0.182 0.000 2.425 42 W HA -0.098 4.563 4.660 0.003 0.000 0.277 42 W C 2.377 178.811 176.519 -0.142 0.000 1.231 42 W CA 0.672 57.915 57.345 -0.170 0.000 1.248 42 W CB -0.475 28.912 29.460 -0.122 0.000 1.117 42 W HN 0.231 nan 8.180 nan 0.000 0.568 43 N N -0.164 118.560 118.700 0.039 0.000 2.216 43 N HA -0.114 4.628 4.740 0.002 0.000 0.183 43 N C 1.686 177.157 175.510 -0.064 0.000 1.017 43 N CA 1.606 54.653 53.050 -0.005 0.000 0.861 43 N CB -0.774 37.700 38.487 -0.021 0.000 0.986 43 N HN 0.019 nan 8.380 nan 0.000 0.428 44 S N 1.354 116.986 115.700 -0.113 0.000 2.368 44 S HA 0.057 4.529 4.470 0.002 0.000 0.224 44 S C 2.141 176.658 174.600 -0.138 0.000 1.029 44 S CA 0.492 58.621 58.200 -0.117 0.000 0.988 44 S CB -0.120 63.033 63.200 -0.078 0.000 0.838 44 S HN 0.239 nan 8.310 nan 0.000 0.462 45 I N 1.883 122.293 120.570 -0.266 0.000 2.163 45 I HA -0.237 3.934 4.170 0.002 0.000 0.243 45 I C 2.025 178.106 176.117 -0.060 0.000 1.085 45 I CA 1.277 62.414 61.300 -0.272 0.000 1.347 45 I CB -0.503 37.251 38.000 -0.410 0.000 1.044 45 I HN 0.180 nan 8.210 nan 0.000 0.408 46 D N 0.330 120.725 120.400 -0.010 0.000 2.117 46 D HA -0.200 4.442 4.640 0.002 0.000 0.197 46 D C 2.196 178.499 176.300 0.004 0.000 0.987 46 D CA 1.156 55.169 54.000 0.022 0.000 0.829 46 D CB -0.285 40.532 40.800 0.028 0.000 0.961 46 D HN 0.246 nan 8.370 nan 0.000 0.460 47 R N 0.261 120.739 120.500 -0.038 0.000 2.062 47 R HA -0.011 4.331 4.340 0.002 0.000 0.231 47 R C 2.392 178.712 176.300 0.032 0.000 1.136 47 R CA 0.787 56.852 56.100 -0.057 0.000 0.948 47 R CB -0.265 29.934 30.300 -0.169 0.000 0.845 47 R HN 0.156 nan 8.270 nan 0.000 0.430 48 L N 0.879 122.084 121.223 -0.029 0.000 2.141 48 L HA -0.110 4.231 4.340 0.002 0.000 0.209 48 L C 2.565 179.478 176.870 0.072 0.000 1.094 48 L CA 1.277 56.059 54.840 -0.096 0.000 0.763 48 L CB -0.438 41.331 42.059 -0.483 0.000 0.908 48 L HN 0.370 nan 8.230 nan 0.000 0.437 49 S N -0.432 115.326 115.700 0.095 0.000 2.400 49 S HA -0.196 4.275 4.470 0.002 0.000 0.232 49 S C 2.113 176.794 174.600 0.135 0.000 1.025 49 S CA 1.218 59.502 58.200 0.140 0.000 0.993 49 S CB -0.685 62.579 63.200 0.107 0.000 0.808 49 S HN 0.554 nan 8.310 nan 0.000 0.478 50 S N 1.806 117.579 115.700 0.123 0.000 2.500 50 S HA 0.115 4.586 4.470 0.002 0.000 0.239 50 S C 1.540 176.213 174.600 0.122 0.000 0.989 50 S CA 0.662 58.934 58.200 0.120 0.000 0.951 50 S CB -0.814 62.464 63.200 0.131 0.000 0.759 50 S HN 0.591 nan 8.310 nan 0.000 0.523 51 L N 0.259 121.566 121.223 0.141 0.000 2.591 51 L HA 0.269 4.610 4.340 0.002 0.000 0.228 51 L C 1.423 178.367 176.870 0.123 0.000 1.133 51 L CA 0.313 55.220 54.840 0.111 0.000 0.880 51 L CB -1.164 40.969 42.059 0.123 0.000 1.033 51 L HN 0.497 nan 8.230 nan 0.000 0.450 52 K N 0.513 120.995 120.400 0.137 0.000 3.689 52 K HA -0.167 4.154 4.320 0.002 0.000 0.276 52 K C -2.220 174.447 176.600 0.112 0.000 0.932 52 K CA 0.769 57.127 56.287 0.118 0.000 0.758 52 K CB -3.011 29.538 32.500 0.083 0.000 1.500 52 K HN 0.374 nan 8.250 nan 0.000 0.448 53 P HA 0.192 nan 4.420 nan 0.000 0.272 53 P C 0.668 177.991 177.300 0.039 0.000 1.223 53 P CA -0.243 62.875 63.100 0.029 0.000 0.784 53 P CB 1.399 33.104 31.700 0.009 0.000 0.923 54 K N 2.234 122.630 120.400 -0.007 0.000 2.160 54 K HA -0.113 4.209 4.320 0.002 0.000 0.206 54 K C 0.461 177.256 176.600 0.326 0.000 1.047 54 K CA 1.528 57.898 56.287 0.139 0.000 0.930 54 K CB -0.477 32.124 32.500 0.170 0.000 0.720 54 K HN 0.654 nan 8.250 nan 0.000 0.450 55 F N -4.383 115.626 119.950 0.098 0.000 2.890 55 F HA 0.367 4.895 4.527 0.002 0.000 0.326 55 F C -1.500 174.403 175.800 0.172 0.000 1.143 55 F CA -1.380 56.712 58.000 0.153 0.000 0.906 55 F CB 0.655 39.782 39.000 0.213 0.000 1.303 55 F HN -0.199 nan 8.300 nan 0.000 0.447 56 V N -0.125 120.000 119.914 0.352 0.000 3.001 56 V HA 0.993 5.114 4.120 0.002 0.000 0.314 56 V C -0.607 175.767 176.094 0.466 0.000 1.099 56 V CA -0.315 62.181 62.300 0.326 0.000 0.989 56 V CB 1.123 33.242 31.823 0.495 0.000 1.040 56 V HN 1.674 nan 8.190 nan 0.000 0.434 57 S N 0.902 116.862 115.700 0.433 0.000 2.595 57 S HA 0.912 5.383 4.470 0.002 0.000 0.281 57 S C -1.082 173.697 174.600 0.298 0.000 1.117 57 S CA -0.743 57.709 58.200 0.420 0.000 0.873 57 S CB 1.838 65.414 63.200 0.627 0.000 1.108 57 S HN 1.329 nan 8.310 nan 0.000 0.477 58 V N 2.271 122.272 119.914 0.145 0.000 2.531 58 V HA 0.593 4.715 4.120 0.002 0.000 0.301 58 V C 0.687 176.618 176.094 -0.271 0.000 1.034 58 V CA -0.477 61.839 62.300 0.026 0.000 0.865 58 V CB 1.576 33.459 31.823 0.100 0.000 0.995 58 V HN 1.188 nan 8.190 nan 0.000 0.424 59 T N 1.415 115.787 114.554 -0.304 0.000 2.766 59 T HA 0.441 4.793 4.350 0.002 0.000 0.295 59 T C -0.747 174.008 174.700 0.092 0.000 1.024 59 T CA -0.118 61.806 62.100 -0.294 0.000 1.018 59 T CB 0.950 69.774 68.868 -0.074 0.000 1.002 59 T HN 0.738 nan 8.240 nan 0.000 0.532 60 Y N 0.039 120.361 120.300 0.036 0.000 2.331 60 Y HA 0.537 5.089 4.550 0.002 0.000 0.326 60 Y C 0.015 175.960 175.900 0.075 0.000 1.020 60 Y CA -1.363 56.786 58.100 0.083 0.000 1.136 60 Y CB 1.044 39.575 38.460 0.118 0.000 1.157 60 Y HN 1.096 nan 8.280 nan 0.000 0.444 61 G N 4.548 113.073 108.800 -0.459 0.000 2.298 61 G HA2 0.418 4.379 3.960 0.002 0.000 0.263 61 G HA3 0.418 4.379 3.960 0.002 0.000 0.263 61 G C -0.109 174.281 174.900 -0.850 0.000 1.229 61 G CA 0.093 44.905 45.100 -0.480 0.000 0.976 61 G HN 1.024 nan 8.290 nan 0.000 0.459 62 A N 2.643 125.166 122.820 -0.495 0.000 2.477 62 A HA 0.537 4.858 4.320 0.002 0.000 0.246 62 A C 1.453 178.906 177.584 -0.218 0.000 1.078 62 A CA 0.944 52.775 52.037 -0.344 0.000 0.770 62 A CB -0.580 18.341 19.000 -0.131 0.000 1.011 62 A HN 2.489 nan 8.150 nan 0.000 0.494 63 N N 0.170 118.797 118.700 -0.121 0.000 2.747 63 N HA -0.201 4.540 4.740 0.002 0.000 0.249 63 N C 0.930 176.412 175.510 -0.047 0.000 1.107 63 N CA 2.250 55.273 53.050 -0.044 0.000 0.707 63 N CB -2.233 36.231 38.487 -0.038 0.000 1.054 63 N HN 2.111 nan 8.380 nan 0.000 0.555 64 S N -3.128 112.525 115.700 -0.077 0.000 2.506 64 S HA 0.481 4.952 4.470 0.002 0.000 0.219 64 S C 2.294 176.940 174.600 0.076 0.000 1.031 64 S CA 1.387 59.571 58.200 -0.028 0.000 0.911 64 S CB 0.221 63.367 63.200 -0.090 0.000 0.812 64 S HN 2.371 nan 8.310 nan 0.000 0.497 65 G N 1.102 110.005 108.800 0.172 0.000 2.189 65 G HA2 -0.337 3.625 3.960 0.002 0.000 0.267 65 G HA3 -0.337 3.625 3.960 0.002 0.000 0.267 65 G C 0.587 175.624 174.900 0.228 0.000 0.975 65 G CA 0.878 46.101 45.100 0.205 0.000 0.644 65 G HN 1.180 nan 8.290 nan 0.000 0.537 66 E N -0.288 120.082 120.200 0.284 0.000 2.301 66 E HA 0.581 4.933 4.350 0.002 0.000 0.195 66 E C 1.895 178.683 176.600 0.312 0.000 1.171 66 E CA 1.269 57.818 56.400 0.249 0.000 1.142 66 E CB -1.203 28.616 29.700 0.197 0.000 1.218 66 E HN 1.546 nan 8.360 nan 0.000 0.448 67 R N -0.354 120.304 120.500 0.264 0.000 2.303 67 R HA -0.048 4.293 4.340 0.002 0.000 0.225 67 R C 2.169 178.500 176.300 0.051 0.000 1.114 67 R CA 2.064 58.123 56.100 -0.068 0.000 1.007 67 R CB -1.680 28.437 30.300 -0.306 0.000 0.861 67 R HN 0.768 nan 8.270 nan 0.000 0.471 68 D N -0.450 120.014 120.400 0.107 0.000 2.123 68 D HA -0.039 4.603 4.640 0.002 0.000 0.200 68 D C 2.501 178.884 176.300 0.139 0.000 0.976 68 D CA 2.068 56.136 54.000 0.114 0.000 0.831 68 D CB -0.593 40.259 40.800 0.087 0.000 0.974 68 D HN 0.711 nan 8.370 nan 0.000 0.469 69 R N 0.151 120.741 120.500 0.150 0.000 2.073 69 R HA -0.062 4.280 4.340 0.002 0.000 0.234 69 R C 2.689 179.096 176.300 0.178 0.000 1.134 69 R CA 2.268 58.461 56.100 0.155 0.000 0.952 69 R CB -1.857 28.538 30.300 0.158 0.000 0.850 69 R HN 0.491 nan 8.270 nan 0.000 0.433 70 T N -0.214 114.463 114.554 0.205 0.000 2.652 70 T HA -0.201 4.151 4.350 0.002 0.000 0.267 70 T C 1.934 176.785 174.700 0.252 0.000 1.039 70 T CA 1.515 63.742 62.100 0.211 0.000 1.153 70 T CB -0.568 68.428 68.868 0.215 0.000 0.863 70 T HN 0.721 nan 8.240 nan 0.000 0.428 71 H N 1.653 120.813 119.070 0.150 0.000 2.352 71 H HA -0.064 4.493 4.556 0.002 0.000 0.299 71 H C 2.470 177.896 175.328 0.162 0.000 1.097 71 H CA 1.893 58.063 56.048 0.203 0.000 1.311 71 H CB -0.655 29.221 29.762 0.191 0.000 1.377 71 H HN 0.422 nan 8.280 nan 0.000 0.504 72 S N -0.102 115.687 115.700 0.147 0.000 2.356 72 S HA -0.123 4.348 4.470 0.002 0.000 0.223 72 S C 2.468 177.155 174.600 0.143 0.000 1.032 72 S CA 1.389 59.624 58.200 0.059 0.000 1.005 72 S CB -0.787 62.452 63.200 0.064 0.000 0.867 72 S HN 0.448 nan 8.310 nan 0.000 0.449 73 I N 1.539 122.223 120.570 0.190 0.000 2.208 73 I HA -0.163 4.009 4.170 0.002 0.000 0.245 73 I C 2.409 178.650 176.117 0.207 0.000 1.097 73 I CA 1.101 62.535 61.300 0.224 0.000 1.363 73 I CB -0.503 37.567 38.000 0.116 0.000 1.051 73 I HN 0.281 nan 8.210 nan 0.000 0.413 74 I N 1.033 121.720 120.570 0.196 0.000 2.118 74 I HA -0.311 3.861 4.170 0.002 0.000 0.241 74 I C 2.583 178.814 176.117 0.189 0.000 1.070 74 I CA 1.736 63.150 61.300 0.190 0.000 1.327 74 I CB -1.097 37.034 38.000 0.219 0.000 1.034 74 I HN 0.235 nan 8.210 nan 0.000 0.405 75 K N 1.353 121.863 120.400 0.184 0.000 2.057 75 K HA -0.092 4.229 4.320 0.002 0.000 0.207 75 K C 2.077 178.748 176.600 0.118 0.000 1.049 75 K CA 1.602 57.964 56.287 0.125 0.000 0.931 75 K CB -0.888 31.638 32.500 0.043 0.000 0.714 75 K HN 0.298 nan 8.250 nan 0.000 0.440 76 G N 0.570 109.463 108.800 0.155 0.000 2.432 76 G HA2 -0.188 3.773 3.960 0.002 0.000 0.219 76 G HA3 -0.188 3.773 3.960 0.002 0.000 0.219 76 G C 1.560 176.611 174.900 0.252 0.000 1.135 76 G CA 1.043 46.242 45.100 0.164 0.000 0.767 76 G HN 0.335 nan 8.290 nan 0.000 0.550 77 I N 1.022 121.776 120.570 0.307 0.000 2.277 77 I HA -0.019 4.152 4.170 0.002 0.000 0.243 77 I C 3.383 179.602 176.117 0.169 0.000 1.094 77 I CA 1.430 62.884 61.300 0.258 0.000 1.393 77 I CB -0.255 37.833 38.000 0.147 0.000 1.078 77 I HN 0.279 nan 8.210 nan 0.000 0.417 78 K N 0.304 120.789 120.400 0.142 0.000 2.097 78 K HA -0.206 4.115 4.320 0.002 0.000 0.206 78 K C 1.575 178.225 176.600 0.084 0.000 1.049 78 K CA 2.100 58.453 56.287 0.111 0.000 0.933 78 K CB -0.906 31.656 32.500 0.104 0.000 0.717 78 K HN 0.329 nan 8.250 nan 0.000 0.442 79 D N -0.943 119.502 120.400 0.074 0.000 2.323 79 D HA -0.001 4.640 4.640 0.002 0.000 0.209 79 D C 1.888 178.204 176.300 0.027 0.000 0.973 79 D CA 0.590 54.613 54.000 0.040 0.000 0.874 79 D CB 0.182 40.994 40.800 0.019 0.000 0.930 79 D HN 0.521 nan 8.370 nan 0.000 0.521 80 R N 0.117 120.646 120.500 0.048 0.000 2.128 80 R HA -0.020 4.321 4.340 0.002 0.000 0.211 80 R C 1.665 178.000 176.300 0.059 0.000 1.067 80 R CA 1.438 57.557 56.100 0.032 0.000 1.010 80 R CB 0.271 30.595 30.300 0.040 0.000 0.922 80 R HN 0.243 nan 8.270 nan 0.000 0.457 81 T N -5.143 109.464 114.554 0.088 0.000 2.987 81 T HA 0.259 4.610 4.350 0.002 0.000 0.248 81 T C 1.265 176.014 174.700 0.080 0.000 0.997 81 T CA 0.591 62.743 62.100 0.087 0.000 1.013 81 T CB 0.943 69.877 68.868 0.110 0.000 1.077 81 T HN 0.304 nan 8.240 nan 0.000 0.483 82 G N 1.568 110.418 108.800 0.084 0.000 2.157 82 G HA2 -0.170 3.791 3.960 0.002 0.000 0.239 82 G HA3 -0.170 3.791 3.960 0.002 0.000 0.239 82 G C -0.074 174.880 174.900 0.091 0.000 0.982 82 G CA 0.124 45.269 45.100 0.075 0.000 0.650 82 G HN 0.647 nan 8.290 nan 0.000 0.527 83 L N 0.674 121.967 121.223 0.116 0.000 2.436 83 L HA 0.381 4.723 4.340 0.002 0.000 0.265 83 L C 1.138 178.103 176.870 0.158 0.000 1.168 83 L CA -0.512 54.415 54.840 0.144 0.000 0.815 83 L CB 0.846 43.010 42.059 0.176 0.000 1.109 83 L HN 0.319 nan 8.230 nan 0.000 0.462 84 E N 2.005 122.316 120.200 0.186 0.000 2.238 84 E HA 0.214 4.566 4.350 0.002 0.000 0.264 84 E C -0.770 175.982 176.600 0.252 0.000 1.136 84 E CA -0.504 56.015 56.400 0.198 0.000 0.929 84 E CB 0.684 30.521 29.700 0.228 0.000 1.010 84 E HN 0.579 nan 8.360 nan 0.000 0.440 85 A N 4.176 127.108 122.820 0.186 0.000 2.253 85 A HA 0.579 4.900 4.320 0.002 0.000 0.316 85 A C -0.303 177.344 177.584 0.105 0.000 1.327 85 A CA -0.327 51.823 52.037 0.188 0.000 0.917 85 A CB 1.058 20.155 19.000 0.161 0.000 1.162 85 A HN 0.648 nan 8.150 nan 0.000 0.535 86 A N 5.577 128.448 122.820 0.085 0.000 2.249 86 A HA 0.744 5.066 4.320 0.002 0.000 0.314 86 A C -2.587 174.976 177.584 -0.035 0.000 1.290 86 A CA -1.684 50.272 52.037 -0.136 0.000 0.893 86 A CB 0.338 18.954 19.000 -0.640 0.000 1.165 86 A HN 0.599 nan 8.150 nan 0.000 0.530 87 P HA 0.197 nan 4.420 nan 0.000 0.282 87 P C -0.783 176.561 177.300 0.074 0.000 1.249 87 P CA -0.077 62.994 63.100 -0.049 0.000 0.806 87 P CB 0.650 32.157 31.700 -0.322 0.000 0.984 88 H N 1.373 120.450 119.070 0.011 0.000 2.548 88 H HA 0.356 4.914 4.556 0.002 0.000 0.331 88 H C -0.331 175.058 175.328 0.102 0.000 1.093 88 H CA -0.656 55.429 56.048 0.062 0.000 1.367 88 H CB 1.251 31.099 29.762 0.144 0.000 1.455 88 H HN 0.279 nan 8.280 nan 0.000 0.519 89 L N 3.127 124.454 121.223 0.172 0.000 2.362 89 L HA 0.275 4.616 4.340 0.002 0.000 0.275 89 L C 0.008 176.981 176.870 0.172 0.000 0.998 89 L CA -0.335 54.598 54.840 0.155 0.000 0.820 89 L CB 1.866 43.970 42.059 0.074 0.000 1.270 89 L HN 0.753 nan 8.230 nan 0.000 0.415 90 T N -0.133 114.566 114.554 0.241 0.000 2.938 90 T HA 0.371 4.722 4.350 0.002 0.000 0.285 90 T C 0.391 175.166 174.700 0.124 0.000 1.028 90 T CA -0.568 61.644 62.100 0.187 0.000 1.005 90 T CB 1.270 70.269 68.868 0.217 0.000 1.157 90 T HN 0.618 nan 8.240 nan 0.000 0.550 91 C N 1.050 120.393 119.300 0.071 0.000 2.688 91 C HA 0.450 4.911 4.460 0.002 0.000 0.297 91 C C 0.198 175.200 174.990 0.020 0.000 1.308 91 C CA -0.673 58.363 59.018 0.030 0.000 1.726 91 C CB -1.824 25.908 27.740 -0.013 0.000 1.982 91 C HN 0.610 nan 8.230 nan 0.000 0.604 92 I N 1.782 122.383 120.570 0.052 0.000 2.331 92 I HA 0.317 4.489 4.170 0.002 0.000 0.292 92 I C 0.859 177.016 176.117 0.067 0.000 0.998 92 I CA 0.843 62.163 61.300 0.033 0.000 1.267 92 I CB -0.512 37.496 38.000 0.013 0.000 1.386 92 I HN 0.515 nan 8.210 nan 0.000 0.476 93 D N 3.688 124.112 120.400 0.040 0.000 2.716 93 D HA 0.108 4.750 4.640 0.002 0.000 0.239 93 D C 0.085 176.420 176.300 0.058 0.000 1.125 93 D CA 0.861 54.891 54.000 0.050 0.000 0.681 93 D CB -1.467 39.375 40.800 0.070 0.000 1.070 93 D HN 1.174 nan 8.370 nan 0.000 0.432 94 A N -0.324 122.519 122.820 0.038 0.000 2.513 94 A HA 0.919 5.240 4.320 0.002 0.000 0.296 94 A C 0.213 177.803 177.584 0.012 0.000 1.052 94 A CA 0.407 52.460 52.037 0.028 0.000 0.714 94 A CB 1.390 20.412 19.000 0.037 0.000 1.279 94 A HN 1.656 nan 8.150 nan 0.000 0.397 95 T N 0.557 115.114 114.554 0.005 0.000 2.907 95 T HA 0.610 4.961 4.350 0.002 0.000 0.284 95 T C -1.962 172.737 174.700 -0.001 0.000 1.004 95 T CA -1.785 60.315 62.100 0.001 0.000 1.063 95 T CB 1.354 70.223 68.868 0.001 0.000 0.992 95 T HN 0.186 nan 8.240 nan 0.000 0.483 96 P HA -0.132 nan 4.420 nan 0.000 0.217 96 P C 1.611 178.909 177.300 -0.004 0.000 1.158 96 P CA 2.206 65.306 63.100 -0.001 0.000 0.887 96 P CB -0.382 31.319 31.700 0.002 0.000 0.792 97 D N -0.663 119.735 120.400 -0.003 0.000 2.178 97 D HA -0.197 4.444 4.640 0.002 0.000 0.202 97 D C 1.945 178.239 176.300 -0.009 0.000 0.974 97 D CA 1.341 55.338 54.000 -0.005 0.000 0.841 97 D CB -1.006 39.792 40.800 -0.003 0.000 0.953 97 D HN 0.338 nan 8.370 nan 0.000 0.478 98 E N -0.740 119.454 120.200 -0.011 0.000 2.072 98 E HA -0.027 4.325 4.350 0.002 0.000 0.190 98 E C 2.276 178.858 176.600 -0.031 0.000 0.982 98 E CA 0.334 56.723 56.400 -0.018 0.000 0.803 98 E CB -0.040 29.654 29.700 -0.011 0.000 0.755 98 E HN 0.563 nan 8.360 nan 0.000 0.453 99 L N 0.346 121.556 121.223 -0.023 0.000 2.017 99 L HA -0.178 4.163 4.340 0.002 0.000 0.208 99 L C 2.649 179.499 176.870 -0.034 0.000 1.073 99 L CA 1.245 56.067 54.840 -0.031 0.000 0.745 99 L CB -0.412 41.637 42.059 -0.016 0.000 0.894 99 L HN 0.086 nan 8.230 nan 0.000 0.432 100 R N -0.619 119.870 120.500 -0.018 0.000 2.105 100 R HA -0.146 4.195 4.340 0.002 0.000 0.239 100 R C 2.229 178.526 176.300 -0.004 0.000 1.135 100 R CA 1.842 57.940 56.100 -0.004 0.000 0.967 100 R CB -0.809 29.492 30.300 0.000 0.000 0.861 100 R HN 0.380 nan 8.270 nan 0.000 0.442 101 T N 1.442 115.983 114.554 -0.022 0.000 2.746 101 T HA -0.079 4.272 4.350 0.002 0.000 0.267 101 T C 1.953 176.612 174.700 -0.070 0.000 1.039 101 T CA 1.198 63.280 62.100 -0.030 0.000 1.142 101 T CB -0.122 68.725 68.868 -0.034 0.000 0.866 101 T HN 0.166 nan 8.240 nan 0.000 0.444 102 I N 1.358 121.851 120.570 -0.128 0.000 2.202 102 I HA -0.141 4.030 4.170 0.002 0.000 0.242 102 I C 3.002 178.963 176.117 -0.260 0.000 1.091 102 I CA 1.062 62.183 61.300 -0.299 0.000 1.368 102 I CB -0.608 37.201 38.000 -0.318 0.000 1.058 102 I HN 0.182 nan 8.210 nan 0.000 0.410 103 A N 0.963 123.749 122.820 -0.056 0.000 1.883 103 A HA -0.282 4.040 4.320 0.002 0.000 0.217 103 A C 2.441 180.241 177.584 0.359 0.000 1.186 103 A CA 2.153 54.249 52.037 0.097 0.000 0.624 103 A CB -0.730 18.268 19.000 -0.004 0.000 0.822 103 A HN 0.356 nan 8.150 nan 0.000 0.444 104 R N -0.629 120.002 120.500 0.219 0.000 2.115 104 R HA -0.087 4.254 4.340 0.002 0.000 0.230 104 R C 2.065 178.504 176.300 0.231 0.000 1.111 104 R CA 1.812 58.050 56.100 0.230 0.000 0.976 104 R CB -0.723 29.634 30.300 0.096 0.000 0.870 104 R HN 0.616 nan 8.270 nan 0.000 0.445 105 D N -0.689 119.772 120.400 0.103 0.000 2.117 105 D HA -0.196 4.445 4.640 0.002 0.000 0.197 105 D C 1.642 178.044 176.300 0.171 0.000 0.987 105 D CA 1.325 55.362 54.000 0.062 0.000 0.829 105 D CB -0.532 40.209 40.800 -0.100 0.000 0.961 105 D HN 0.257 nan 8.370 nan 0.000 0.460 106 Y N -0.862 119.540 120.300 0.171 0.000 2.089 106 Y HA -0.086 4.465 4.550 0.003 0.000 0.282 106 Y C 2.510 178.597 175.900 0.312 0.000 1.139 106 Y CA 0.773 58.982 58.100 0.181 0.000 1.123 106 Y CB -0.955 37.592 38.460 0.145 0.000 0.980 106 Y HN 0.486 nan 8.280 nan 0.000 0.493 107 W N 1.621 123.195 121.300 0.456 0.000 2.325 107 W HA -0.245 4.416 4.660 0.002 0.000 0.299 107 W C 0.800 177.384 176.519 0.109 0.000 1.215 107 W CA 1.930 59.396 57.345 0.201 0.000 1.244 107 W CB -0.429 29.028 29.460 -0.006 0.000 1.140 107 W HN 0.148 nan 8.180 nan 0.000 0.523 108 N N 0.814 119.752 118.700 0.398 0.000 2.370 108 N HA -0.066 4.676 4.740 0.002 0.000 0.198 108 N C 0.083 175.696 175.510 0.171 0.000 1.156 108 N CA 0.544 53.749 53.050 0.258 0.000 0.839 108 N CB -0.199 38.425 38.487 0.229 0.000 0.989 108 N HN 0.218 nan 8.380 nan 0.000 0.468 109 N N -0.826 117.984 118.700 0.184 0.000 2.159 109 N HA 0.155 4.897 4.740 0.002 0.000 0.217 109 N C 1.185 176.766 175.510 0.118 0.000 1.223 109 N CA 0.436 53.592 53.050 0.175 0.000 0.896 109 N CB 1.363 40.028 38.487 0.296 0.000 1.064 109 N HN 0.236 nan 8.380 nan 0.000 0.518 110 G N 0.505 109.326 108.800 0.035 0.000 2.259 110 G HA2 -0.238 3.724 3.960 0.002 0.000 0.217 110 G HA3 -0.238 3.724 3.960 0.002 0.000 0.217 110 G C -0.158 174.714 174.900 -0.047 0.000 1.001 110 G CA -0.427 44.653 45.100 -0.032 0.000 0.627 110 G HN 0.171 nan 8.290 nan 0.000 0.501 111 I N 1.364 121.965 120.570 0.051 0.000 2.505 111 I HA 0.475 4.646 4.170 0.002 0.000 0.287 111 I C 1.323 177.478 176.117 0.062 0.000 1.104 111 I CA 0.537 61.872 61.300 0.058 0.000 1.387 111 I CB 1.304 39.336 38.000 0.054 0.000 1.404 111 I HN 0.240 nan 8.210 nan 0.000 0.528 112 R N 3.130 123.636 120.500 0.010 0.000 2.509 112 R HA 0.226 4.568 4.340 0.002 0.000 0.297 112 R C -0.017 176.448 176.300 0.276 0.000 0.951 112 R CA -0.105 55.986 56.100 -0.016 0.000 1.103 112 R CB 0.276 30.355 30.300 -0.368 0.000 1.283 112 R HN 0.724 nan 8.270 nan 0.000 0.534 113 H N -0.041 119.071 119.070 0.070 0.000 2.547 113 H HA 0.465 5.022 4.556 0.002 0.000 0.342 113 H C -1.088 174.196 175.328 -0.075 0.000 1.048 113 H CA -0.753 55.284 56.048 -0.019 0.000 1.204 113 H CB 0.997 30.660 29.762 -0.164 0.000 1.493 113 H HN -0.020 nan 8.280 nan 0.000 0.511 114 I N 5.185 125.797 120.570 0.069 0.000 2.686 114 I HA 0.144 4.316 4.170 0.002 0.000 0.295 114 I C -0.591 175.418 176.117 -0.180 0.000 1.114 114 I CA -1.175 60.013 61.300 -0.185 0.000 1.038 114 I CB 2.499 40.359 38.000 -0.234 0.000 1.238 114 I HN 0.337 nan 8.210 nan 0.000 0.420 115 V N 4.981 124.733 119.914 -0.269 0.000 2.339 115 V HA 0.333 4.455 4.120 0.002 0.000 0.261 115 V C 0.704 176.700 176.094 -0.164 0.000 1.058 115 V CA -0.511 61.615 62.300 -0.290 0.000 0.897 115 V CB 0.822 32.254 31.823 -0.651 0.000 1.052 115 V HN 0.800 nan 8.190 nan 0.000 0.480 116 A N 7.522 130.287 122.820 -0.092 0.000 2.396 116 A HA 0.706 5.027 4.320 0.002 0.000 0.279 116 A C -0.415 177.168 177.584 -0.002 0.000 1.165 116 A CA 0.037 52.052 52.037 -0.037 0.000 0.824 116 A CB -0.171 18.815 19.000 -0.024 0.000 1.100 116 A HN 0.794 nan 8.150 nan 0.000 0.516 117 L N 2.062 123.305 121.223 0.034 0.000 2.393 117 L HA 0.536 4.877 4.340 0.002 0.000 0.260 117 L C 1.489 178.405 176.870 0.077 0.000 1.002 117 L CA -0.872 54.011 54.840 0.072 0.000 0.818 117 L CB 1.766 43.884 42.059 0.098 0.000 1.369 117 L HN 0.853 nan 8.230 nan 0.000 0.412 118 R N 1.575 122.120 120.500 0.075 0.000 2.062 118 R HA 0.209 4.550 4.340 0.002 0.000 0.226 118 R C 0.258 176.580 176.300 0.037 0.000 1.125 118 R CA 1.140 57.261 56.100 0.034 0.000 0.966 118 R CB 0.267 30.566 30.300 -0.002 0.000 0.861 118 R HN 0.950 nan 8.270 nan 0.000 0.433 119 G N 1.665 110.502 108.800 0.063 0.000 2.784 119 G HA2 -0.164 3.797 3.960 0.002 0.000 0.686 119 G HA3 -0.164 3.797 3.960 0.002 0.000 0.686 119 G C -1.620 173.299 174.900 0.031 0.000 1.156 119 G CA -0.303 44.828 45.100 0.052 0.000 0.757 119 G HN 0.407 nan 8.290 nan 0.000 0.642 120 D N 1.256 121.672 120.400 0.027 0.000 2.434 120 D HA 0.383 5.024 4.640 0.002 0.000 0.252 120 D C 1.238 177.533 176.300 -0.009 0.000 1.185 120 D CA -0.114 53.897 54.000 0.018 0.000 0.886 120 D CB 0.515 41.315 40.800 -0.001 0.000 1.148 120 D HN 0.774 nan 8.370 nan 0.000 0.483 121 L N 1.798 123.016 121.223 -0.010 0.000 2.485 121 L HA 0.304 4.645 4.340 0.002 0.000 0.275 121 L C -1.530 175.325 176.870 -0.024 0.000 1.207 121 L CA -1.400 53.426 54.840 -0.024 0.000 0.855 121 L CB -1.137 40.904 42.059 -0.029 0.000 1.114 121 L HN 0.284 nan 8.230 nan 0.000 0.485 131 Y N 1.582 121.877 120.300 -0.009 0.000 2.650 131 Y HA 0.826 5.377 4.550 0.002 0.000 0.331 131 Y C 1.305 177.202 175.900 -0.004 0.000 1.082 131 Y CA -0.138 57.954 58.100 -0.013 0.000 1.171 131 Y CB 1.103 39.548 38.460 -0.025 0.000 1.326 131 Y HN 0.752 nan 8.280 nan 0.000 0.513 132 A N 0.137 123.066 122.820 0.180 0.000 1.917 132 A HA -0.239 4.082 4.320 0.002 0.000 0.219 132 A C 2.217 179.852 177.584 0.085 0.000 1.182 132 A CA 2.707 54.807 52.037 0.104 0.000 0.633 132 A CB -1.434 17.627 19.000 0.101 0.000 0.819 132 A HN 0.810 nan 8.150 nan 0.000 0.448 133 S N 0.377 116.133 115.700 0.093 0.000 2.370 133 S HA -0.233 4.238 4.470 0.002 0.000 0.226 133 S C 1.414 176.046 174.600 0.052 0.000 1.033 133 S CA 1.572 59.804 58.200 0.054 0.000 1.011 133 S CB -0.684 62.532 63.200 0.027 0.000 0.852 133 S HN 0.600 nan 8.310 nan 0.000 0.457 134 D N 1.192 121.640 120.400 0.079 0.000 2.219 134 D HA 0.004 4.646 4.640 0.002 0.000 0.205 134 D C 1.844 178.169 176.300 0.041 0.000 0.970 134 D CA 0.747 54.784 54.000 0.062 0.000 0.851 134 D CB -0.271 40.581 40.800 0.087 0.000 0.943 134 D HN 0.394 nan 8.370 nan 0.000 0.488 135 L N 0.641 121.888 121.223 0.041 0.000 2.131 135 L HA -0.068 4.274 4.340 0.002 0.000 0.206 135 L C 2.103 178.976 176.870 0.005 0.000 1.087 135 L CA 1.090 55.942 54.840 0.019 0.000 0.767 135 L CB -0.285 41.786 42.059 0.020 0.000 0.917 135 L HN -0.197 nan 8.230 nan 0.000 0.441 136 V N -0.730 119.193 119.914 0.015 0.000 2.283 136 V HA -0.245 3.876 4.120 0.002 0.000 0.243 136 V C 2.460 178.566 176.094 0.020 0.000 1.039 136 V CA 2.128 64.435 62.300 0.012 0.000 1.016 136 V CB -1.166 30.669 31.823 0.019 0.000 0.650 136 V HN 0.483 nan 8.190 nan 0.000 0.449 137 T N 0.946 115.513 114.554 0.021 0.000 2.699 137 T HA -0.245 4.107 4.350 0.002 0.000 0.268 137 T C 1.907 176.619 174.700 0.020 0.000 1.036 137 T CA 2.157 64.269 62.100 0.020 0.000 1.147 137 T CB -0.416 68.462 68.868 0.018 0.000 0.862 137 T HN 0.314 nan 8.240 nan 0.000 0.446 138 L N 0.780 122.012 121.223 0.016 0.000 2.046 138 L HA 0.055 4.397 4.340 0.002 0.000 0.208 138 L C 2.116 178.995 176.870 0.016 0.000 1.077 138 L CA 1.596 56.443 54.840 0.012 0.000 0.747 138 L CB -0.734 41.328 42.059 0.005 0.000 0.896 138 L HN 0.265 nan 8.230 nan 0.000 0.432 139 L N -0.289 120.936 121.223 0.004 0.000 2.093 139 L HA -0.170 4.171 4.340 0.002 0.000 0.208 139 L C 2.989 179.946 176.870 0.144 0.000 1.085 139 L CA 1.513 56.353 54.840 0.001 0.000 0.755 139 L CB -1.111 40.872 42.059 -0.128 0.000 0.904 139 L HN 0.338 nan 8.230 nan 0.000 0.435 140 K N 1.196 121.657 120.400 0.102 0.000 2.009 140 K HA -0.238 4.083 4.320 0.002 0.000 0.210 140 K C 1.854 178.488 176.600 0.057 0.000 1.049 140 K CA 1.921 58.268 56.287 0.102 0.000 0.929 140 K CB -1.201 31.333 32.500 0.057 0.000 0.714 140 K HN 0.721 nan 8.250 nan 0.000 0.440 141 E N 0.409 120.627 120.200 0.031 0.000 2.077 141 E HA -0.134 4.217 4.350 0.002 0.000 0.193 141 E C 2.057 178.644 176.600 -0.022 0.000 0.989 141 E CA 1.411 57.809 56.400 -0.002 0.000 0.800 141 E CB -0.627 29.072 29.700 -0.002 0.000 0.746 141 E HN 0.222 nan 8.360 nan 0.000 0.452 142 V N 1.178 121.104 119.914 0.019 0.000 2.295 142 V HA -0.089 4.033 4.120 0.002 0.000 0.246 142 V C 1.253 177.263 176.094 -0.141 0.000 1.049 142 V CA 1.527 63.830 62.300 0.005 0.000 1.024 142 V CB -0.673 31.225 31.823 0.124 0.000 0.648 142 V HN 0.611 nan 8.190 nan 0.000 0.447 143 A N -0.956 121.795 122.820 -0.115 0.000 2.511 143 A HA 0.532 4.854 4.320 0.002 0.000 0.293 143 A C -1.516 175.874 177.584 -0.323 0.000 1.098 143 A CA -0.201 51.438 52.037 -0.663 0.000 0.643 143 A CB 0.801 18.715 19.000 -1.811 0.000 1.302 143 A HN 0.130 nan 8.150 nan 0.000 0.446 144 D N 0.532 120.672 120.400 -0.434 0.000 2.639 144 D HA 0.560 5.202 4.640 0.002 0.000 0.233 144 D C -0.793 175.729 176.300 0.371 0.000 1.161 144 D CA 0.175 54.221 54.000 0.076 0.000 1.003 144 D CB -0.610 40.244 40.800 0.089 0.000 1.034 144 D HN 0.253 nan 8.370 nan 0.000 0.514 145 F N 0.481 120.662 119.950 0.385 0.000 2.378 145 F HA 0.284 4.812 4.527 0.002 0.000 0.319 145 F C 1.320 177.191 175.800 0.120 0.000 1.155 145 F CA -0.617 57.580 58.000 0.327 0.000 1.157 145 F CB 0.540 39.704 39.000 0.274 0.000 1.252 145 F HN 0.049 nan 8.300 nan 0.000 0.550 146 D N 1.838 122.375 120.400 0.227 0.000 2.264 146 D HA 0.352 4.994 4.640 0.002 0.000 0.250 146 D C -0.262 176.075 176.300 0.062 0.000 1.113 146 D CA 0.259 54.246 54.000 -0.023 0.000 0.871 146 D CB 1.344 41.931 40.800 -0.355 0.000 1.167 146 D HN 0.249 nan 8.370 nan 0.000 0.447 147 I N 1.480 122.061 120.570 0.019 0.000 2.418 147 I HA 0.122 4.294 4.170 0.002 0.000 0.287 147 I C -0.114 176.009 176.117 0.010 0.000 1.008 147 I CA -0.513 60.818 61.300 0.052 0.000 1.104 147 I CB 1.644 39.670 38.000 0.043 0.000 1.264 147 I HN 0.028 nan 8.210 nan 0.000 0.438 148 S N 5.630 121.355 115.700 0.041 0.000 2.451 148 S HA 0.663 5.134 4.470 0.002 0.000 0.301 148 S C -0.158 174.412 174.600 -0.050 0.000 1.116 148 S CA -0.703 57.494 58.200 -0.005 0.000 1.093 148 S CB 1.962 65.174 63.200 0.020 0.000 1.017 148 S HN 0.470 nan 8.310 nan 0.000 0.482 149 V N 0.016 119.907 119.914 -0.039 0.000 3.113 149 V HA 1.014 5.135 4.120 0.002 0.000 0.316 149 V C -0.036 176.035 176.094 -0.039 0.000 1.125 149 V CA -1.426 60.859 62.300 -0.025 0.000 1.026 149 V CB 1.220 33.050 31.823 0.011 0.000 1.080 149 V HN 0.903 nan 8.190 nan 0.000 0.444 150 A N 1.125 123.932 122.820 -0.021 0.000 2.327 150 A HA 0.923 5.244 4.320 0.002 0.000 0.283 150 A C 0.210 177.691 177.584 -0.173 0.000 1.127 150 A CA 0.044 52.011 52.037 -0.117 0.000 0.810 150 A CB 0.515 19.473 19.000 -0.069 0.000 1.066 150 A HN 2.238 nan 8.150 nan 0.000 0.492 151 A N 1.368 123.978 122.820 -0.350 0.000 2.401 151 A HA 0.740 5.061 4.320 0.002 0.000 0.310 151 A C -1.552 175.654 177.584 -0.630 0.000 1.075 151 A CA -0.442 51.461 52.037 -0.222 0.000 0.746 151 A CB 0.861 19.906 19.000 0.075 0.000 1.277 151 A HN 0.800 nan 8.150 nan 0.000 0.425 152 Y N 1.881 122.069 120.300 -0.188 0.000 2.526 152 Y HA 0.371 4.923 4.550 0.002 0.000 0.328 152 Y C -2.086 173.330 175.900 -0.807 0.000 0.995 152 Y CA -1.999 55.900 58.100 -0.336 0.000 1.304 152 Y CB 1.574 39.944 38.460 -0.151 0.000 1.096 152 Y HN 0.524 nan 8.280 nan 0.000 0.499 153 P HA -0.155 nan 4.420 nan 0.000 0.218 153 P C 0.346 177.352 177.300 -0.490 0.000 1.148 153 P CA 1.599 64.086 63.100 -1.022 0.000 0.822 153 P CB 0.396 31.791 31.700 -0.507 0.000 0.784 154 E N -1.064 118.981 120.200 -0.259 0.000 2.451 154 E HA 0.230 4.581 4.350 0.002 0.000 0.194 154 E C -0.736 175.813 176.600 -0.085 0.000 1.027 154 E CA -0.293 56.034 56.400 -0.122 0.000 0.914 154 E CB 0.264 29.922 29.700 -0.070 0.000 1.054 154 E HN -0.194 nan 8.360 nan 0.000 0.461 155 V N 2.001 121.860 119.914 -0.091 0.000 3.493 155 V HA -0.241 3.880 4.120 0.002 0.000 0.498 155 V C 0.119 176.172 176.094 -0.068 0.000 0.682 155 V CA 0.353 62.632 62.300 -0.035 0.000 2.046 155 V CB -0.966 30.845 31.823 -0.021 0.000 2.479 155 V HN 0.607 nan 8.190 nan 0.000 0.507 156 H N 7.587 126.491 119.070 -0.278 0.000 3.001 156 H HA 0.098 4.656 4.556 0.002 0.000 0.334 156 H C -1.370 173.795 175.328 -0.272 0.000 1.034 156 H CA -0.427 55.301 56.048 -0.534 0.000 1.420 156 H CB 1.528 30.753 29.762 -0.895 0.000 1.405 156 H HN 0.391 nan 8.280 nan 0.000 0.593 157 P HA -0.193 nan 4.420 nan 0.000 0.216 157 P C 1.044 178.373 177.300 0.048 0.000 1.157 157 P CA 1.922 64.925 63.100 -0.161 0.000 0.880 157 P CB 0.241 31.777 31.700 -0.273 0.000 0.791 158 E N -0.445 119.925 120.200 0.283 0.000 2.150 158 E HA 0.008 4.359 4.350 0.002 0.000 0.193 158 E C 0.929 177.566 176.600 0.060 0.000 0.985 158 E CA 0.148 56.637 56.400 0.148 0.000 0.814 158 E CB -0.438 29.331 29.700 0.115 0.000 0.752 158 E HN 0.168 nan 8.360 nan 0.000 0.466 159 A N 1.221 124.072 122.820 0.052 0.000 2.587 159 A HA 0.089 4.410 4.320 0.002 0.000 0.235 159 A C 1.440 179.023 177.584 -0.000 0.000 1.044 159 A CA 1.077 53.109 52.037 -0.008 0.000 0.754 159 A CB 0.147 19.140 19.000 -0.012 0.000 0.968 159 A HN 0.293 nan 8.150 nan 0.000 0.509 160 K N 1.255 121.649 120.400 -0.010 0.000 2.217 160 K HA 0.245 4.566 4.320 0.002 0.000 0.202 160 K C 0.913 177.511 176.600 -0.003 0.000 1.051 160 K CA 1.791 58.074 56.287 -0.006 0.000 0.952 160 K CB -0.613 31.880 32.500 -0.011 0.000 0.736 160 K HN 2.022 nan 8.250 nan 0.000 0.453 161 S N -4.152 111.546 115.700 -0.002 0.000 2.588 161 S HA 0.644 5.115 4.470 0.002 0.000 0.269 161 S C 1.103 175.711 174.600 0.014 0.000 1.157 161 S CA -0.158 58.044 58.200 0.004 0.000 0.824 161 S CB 1.323 64.525 63.200 0.002 0.000 1.126 161 S HN 0.608 nan 8.310 nan 0.000 0.464 162 A N 0.786 123.620 122.820 0.023 0.000 1.877 162 A HA -0.083 4.238 4.320 0.002 0.000 0.216 162 A C 2.135 179.754 177.584 0.058 0.000 1.186 162 A CA 2.273 54.337 52.037 0.045 0.000 0.620 162 A CB -1.300 17.729 19.000 0.048 0.000 0.822 162 A HN 0.863 nan 8.150 nan 0.000 0.443 163 Q N -0.178 119.643 119.800 0.035 0.000 2.050 163 Q HA -0.044 4.297 4.340 0.002 0.000 0.202 163 Q C 2.106 178.117 176.000 0.019 0.000 0.980 163 Q CA 2.260 58.079 55.803 0.026 0.000 0.840 163 Q CB -0.659 28.084 28.738 0.009 0.000 0.898 163 Q HN 0.556 nan 8.270 nan 0.000 0.424 164 A N 0.305 123.130 122.820 0.007 0.000 1.908 164 A HA -0.226 4.095 4.320 0.002 0.000 0.218 164 A C 2.000 179.582 177.584 -0.003 0.000 1.181 164 A CA 1.961 53.992 52.037 -0.010 0.000 0.627 164 A CB -1.040 17.947 19.000 -0.022 0.000 0.818 164 A HN 0.527 nan 8.150 nan 0.000 0.445 165 D N -0.725 119.687 120.400 0.019 0.000 2.144 165 D HA -0.130 4.511 4.640 0.002 0.000 0.199 165 D C 1.757 178.115 176.300 0.096 0.000 0.984 165 D CA 1.181 55.206 54.000 0.042 0.000 0.834 165 D CB -0.200 40.634 40.800 0.057 0.000 0.955 165 D HN 0.275 nan 8.370 nan 0.000 0.465 166 L N 0.215 121.506 121.223 0.113 0.000 2.027 166 L HA -0.025 4.316 4.340 0.002 0.000 0.206 166 L C 2.171 179.072 176.870 0.052 0.000 1.074 166 L CA 1.407 56.323 54.840 0.127 0.000 0.745 166 L CB -0.595 41.520 42.059 0.093 0.000 0.898 166 L HN 0.106 nan 8.230 nan 0.000 0.433 167 L N -0.175 121.058 121.223 0.018 0.000 2.127 167 L HA -0.247 4.095 4.340 0.002 0.000 0.211 167 L C 2.459 179.323 176.870 -0.010 0.000 1.089 167 L CA 1.640 56.475 54.840 -0.008 0.000 0.757 167 L CB -0.904 41.142 42.059 -0.022 0.000 0.899 167 L HN 0.559 nan 8.230 nan 0.000 0.434 168 N N 0.731 119.429 118.700 -0.005 0.000 2.084 168 N HA -0.225 4.516 4.740 0.002 0.000 0.190 168 N C 2.054 177.576 175.510 0.020 0.000 1.030 168 N CA 1.158 54.199 53.050 -0.016 0.000 0.849 168 N CB 0.056 38.527 38.487 -0.026 0.000 1.012 168 N HN 0.179 nan 8.380 nan 0.000 0.423 169 L N 2.239 123.500 121.223 0.062 0.000 2.042 169 L HA -0.151 4.191 4.340 0.002 0.000 0.210 169 L C 2.458 179.346 176.870 0.029 0.000 1.076 169 L CA 1.828 56.713 54.840 0.075 0.000 0.749 169 L CB -0.920 41.217 42.059 0.130 0.000 0.893 169 L HN 0.133 nan 8.230 nan 0.000 0.432 170 K N -0.606 119.799 120.400 0.008 0.000 2.032 170 K HA -0.259 4.062 4.320 0.002 0.000 0.209 170 K C 2.444 179.037 176.600 -0.011 0.000 1.048 170 K CA 1.737 58.016 56.287 -0.013 0.000 0.927 170 K CB -0.289 32.196 32.500 -0.026 0.000 0.712 170 K HN 0.306 nan 8.250 nan 0.000 0.441 171 R N 0.768 121.260 120.500 -0.012 0.000 2.091 171 R HA -0.150 4.191 4.340 0.002 0.000 0.238 171 R C 1.976 178.274 176.300 -0.005 0.000 1.136 171 R CA 2.000 58.090 56.100 -0.016 0.000 0.959 171 R CB -0.009 30.272 30.300 -0.032 0.000 0.856 171 R HN 0.178 nan 8.270 nan 0.000 0.437 172 K N -0.409 119.995 120.400 0.007 0.000 2.097 172 K HA -0.066 4.255 4.320 0.002 0.000 0.205 172 K C 2.000 178.606 176.600 0.010 0.000 1.050 172 K CA 1.284 57.581 56.287 0.016 0.000 0.938 172 K CB 0.090 32.610 32.500 0.033 0.000 0.718 172 K HN 0.066 nan 8.250 nan 0.000 0.442 173 V N 2.037 121.954 119.914 0.004 0.000 2.323 173 V HA -0.216 3.905 4.120 0.002 0.000 0.244 173 V C 1.528 177.619 176.094 -0.005 0.000 1.041 173 V CA 1.839 64.137 62.300 -0.004 0.000 1.025 173 V CB -0.410 31.406 31.823 -0.013 0.000 0.656 173 V HN 0.244 nan 8.190 nan 0.000 0.451 174 D N 0.838 121.234 120.400 -0.008 0.000 2.182 174 D HA -0.137 4.504 4.640 0.002 0.000 0.201 174 D C 2.060 178.359 176.300 -0.003 0.000 0.986 174 D CA 1.590 55.585 54.000 -0.009 0.000 0.847 174 D CB -0.286 40.506 40.800 -0.012 0.000 0.942 174 D HN 0.468 nan 8.370 nan 0.000 0.467 175 A N -0.525 122.296 122.820 0.002 0.000 2.209 175 A HA 0.337 4.658 4.320 0.002 0.000 0.212 175 A C 1.743 179.336 177.584 0.014 0.000 1.158 175 A CA 1.397 53.438 52.037 0.008 0.000 0.742 175 A CB -0.021 18.985 19.000 0.012 0.000 0.790 175 A HN 0.306 nan 8.150 nan 0.000 0.472 176 G N -2.791 106.016 108.800 0.012 0.000 2.200 176 G HA2 0.245 4.206 3.960 0.002 0.000 0.145 176 G HA3 0.245 4.206 3.960 0.002 0.000 0.145 176 G C 0.215 175.126 174.900 0.018 0.000 1.021 176 G CA -0.063 45.049 45.100 0.019 0.000 0.720 176 G HN 1.350 nan 8.290 nan 0.000 0.494 177 A N 0.401 123.226 122.820 0.008 0.000 2.451 177 A HA 0.604 4.925 4.320 0.002 0.000 0.266 177 A C 1.207 178.783 177.584 -0.014 0.000 1.119 177 A CA 0.842 52.879 52.037 0.001 0.000 0.786 177 A CB 0.099 19.100 19.000 0.001 0.000 1.061 177 A HN 0.336 nan 8.150 nan 0.000 0.503 178 N N 1.032 119.715 118.700 -0.029 0.000 2.062 178 N HA -0.025 4.717 4.740 0.002 0.000 0.191 178 N C 0.213 175.693 175.510 -0.050 0.000 1.042 178 N CA 1.612 54.631 53.050 -0.052 0.000 0.845 178 N CB -0.106 38.320 38.487 -0.102 0.000 1.024 178 N HN 0.795 nan 8.380 nan 0.000 0.424 179 R N -0.764 119.704 120.500 -0.052 0.000 2.808 179 R HA 0.822 5.164 4.340 0.002 0.000 0.272 179 R C -1.415 174.871 176.300 -0.023 0.000 0.995 179 R CA -1.064 55.015 56.100 -0.035 0.000 0.917 179 R CB 1.069 31.349 30.300 -0.033 0.000 1.217 179 R HN 0.044 nan 8.270 nan 0.000 0.471 180 A N 2.007 124.821 122.820 -0.010 0.000 2.324 180 A HA 0.769 5.091 4.320 0.002 0.000 0.330 180 A C -0.663 176.919 177.584 -0.003 0.000 1.165 180 A CA -0.841 51.196 52.037 -0.001 0.000 0.813 180 A CB 0.507 19.526 19.000 0.031 0.000 1.197 180 A HN 0.656 nan 8.150 nan 0.000 0.484 181 I N 2.242 122.790 120.570 -0.038 0.000 2.389 181 I HA 0.295 4.467 4.170 0.002 0.000 0.288 181 I C 0.798 176.898 176.117 -0.027 0.000 0.999 181 I CA -0.465 60.803 61.300 -0.053 0.000 1.129 181 I CB 2.197 40.090 38.000 -0.178 0.000 1.288 181 I HN 0.814 nan 8.210 nan 0.000 0.444 182 T N 2.024 116.612 114.554 0.056 0.000 2.868 182 T HA 0.235 4.587 4.350 0.002 0.000 0.292 182 T C -0.108 174.639 174.700 0.078 0.000 1.028 182 T CA -0.587 61.539 62.100 0.043 0.000 1.059 182 T CB 1.499 70.500 68.868 0.223 0.000 0.991 182 T HN 0.501 nan 8.240 nan 0.000 0.531 183 Q N 1.388 121.131 119.800 -0.095 0.000 2.373 183 Q HA 0.367 4.709 4.340 0.002 0.000 0.255 183 Q C -0.212 175.809 176.000 0.034 0.000 0.980 183 Q CA -0.725 55.021 55.803 -0.094 0.000 0.882 183 Q CB -0.031 28.559 28.738 -0.245 0.000 1.249 183 Q HN 0.653 nan 8.270 nan 0.000 0.438 184 F N 2.346 122.349 119.950 0.088 0.000 2.586 184 F HA 0.419 4.947 4.527 0.001 0.000 0.344 184 F C -0.392 175.314 175.800 -0.157 0.000 1.188 184 F CA -0.784 57.173 58.000 -0.072 0.000 1.359 184 F CB 0.027 38.916 39.000 -0.185 0.000 1.129 184 F HN 0.402 nan 8.300 nan 0.000 0.609 185 F N -0.948 118.853 119.950 -0.248 0.000 2.668 185 F HA 0.652 5.180 4.527 0.001 0.000 0.309 185 F C -1.204 174.320 175.800 -0.459 0.000 1.117 185 F CA -1.838 55.966 58.000 -0.326 0.000 0.951 185 F CB 0.806 39.745 39.000 -0.101 0.000 1.323 185 F HN 0.424 nan 8.300 nan 0.000 0.451 186 F N -0.762 119.440 119.950 0.419 0.000 2.784 186 F HA 0.244 4.772 4.527 0.001 0.000 0.323 186 F C 0.181 176.301 175.800 0.532 0.000 1.085 186 F CA -0.250 57.973 58.000 0.371 0.000 1.196 186 F CB 0.644 39.784 39.000 0.233 0.000 1.053 186 F HN 0.514 nan 8.300 nan 0.000 0.578 187 D N 0.699 121.485 120.400 0.642 0.000 2.456 187 D HA 0.249 4.891 4.640 0.002 0.000 0.219 187 D C 1.078 177.666 176.300 0.479 0.000 1.126 187 D CA 0.035 54.355 54.000 0.534 0.000 0.890 187 D CB 1.186 42.207 40.800 0.368 0.000 1.025 187 D HN -0.095 nan 8.370 nan 0.000 0.511 188 V N 3.522 123.727 119.914 0.485 0.000 2.332 188 V HA -0.237 3.885 4.120 0.002 0.000 0.248 188 V C 2.238 178.484 176.094 0.254 0.000 1.055 188 V CA 1.798 64.345 62.300 0.411 0.000 1.038 188 V CB -0.603 31.424 31.823 0.341 0.000 0.651 188 V HN 0.682 nan 8.190 nan 0.000 0.450 189 E N 0.087 120.413 120.200 0.210 0.000 2.160 189 E HA -0.201 4.150 4.350 0.002 0.000 0.195 189 E C 2.297 178.954 176.600 0.094 0.000 0.991 189 E CA 1.429 57.912 56.400 0.139 0.000 0.810 189 E CB -0.059 29.719 29.700 0.130 0.000 0.742 189 E HN 0.625 nan 8.360 nan 0.000 0.466 190 S N -0.465 115.292 115.700 0.095 0.000 2.387 190 S HA -0.148 4.323 4.470 0.002 0.000 0.226 190 S C 1.536 176.106 174.600 -0.050 0.000 1.026 190 S CA 0.966 59.185 58.200 0.032 0.000 0.972 190 S CB -0.356 62.869 63.200 0.042 0.000 0.814 190 S HN 0.477 nan 8.310 nan 0.000 0.477 191 Y N 2.263 122.384 120.300 -0.298 0.000 2.242 191 Y HA 0.003 4.554 4.550 0.001 0.000 0.291 191 Y C 1.761 177.584 175.900 -0.130 0.000 1.137 191 Y CA 1.152 58.988 58.100 -0.440 0.000 1.181 191 Y CB -0.351 37.445 38.460 -1.107 0.000 0.989 191 Y HN 0.123 nan 8.280 nan 0.000 0.527 192 L N -0.354 120.811 121.223 -0.097 0.000 2.056 192 L HA -0.175 4.166 4.340 0.002 0.000 0.207 192 L C 2.582 179.364 176.870 -0.146 0.000 1.078 192 L CA 1.367 56.139 54.840 -0.113 0.000 0.749 192 L CB -0.459 41.634 42.059 0.056 0.000 0.901 192 L HN 0.064 nan 8.230 nan 0.000 0.433 193 R N -0.385 120.074 120.500 -0.069 0.000 2.096 193 R HA -0.175 4.166 4.340 0.002 0.000 0.235 193 R C 2.097 178.359 176.300 -0.063 0.000 1.127 193 R CA 1.445 57.519 56.100 -0.044 0.000 0.968 193 R CB -0.565 29.739 30.300 0.006 0.000 0.861 193 R HN 0.212 nan 8.270 nan 0.000 0.440 194 F N 0.828 120.636 119.950 -0.236 0.000 2.146 194 F HA -0.087 4.441 4.527 0.001 0.000 0.298 194 F C 2.138 177.765 175.800 -0.289 0.000 1.096 194 F CA 1.412 59.267 58.000 -0.242 0.000 1.275 194 F CB -0.097 38.743 39.000 -0.267 0.000 1.008 194 F HN -0.115 nan 8.300 nan 0.000 0.480 195 R N 0.331 120.530 120.500 -0.502 0.000 2.081 195 R HA -0.164 4.177 4.340 0.002 0.000 0.235 195 R C 1.837 177.909 176.300 -0.381 0.000 1.131 195 R CA 1.832 57.612 56.100 -0.532 0.000 0.960 195 R CB -0.623 29.371 30.300 -0.510 0.000 0.856 195 R HN 0.297 nan 8.270 nan 0.000 0.436 196 D N -0.253 119.982 120.400 -0.276 0.000 2.144 196 D HA -0.141 4.500 4.640 0.002 0.000 0.199 196 D C 1.953 178.129 176.300 -0.206 0.000 0.984 196 D CA 1.125 55.011 54.000 -0.190 0.000 0.834 196 D CB -0.099 40.626 40.800 -0.124 0.000 0.955 196 D HN 0.104 nan 8.370 nan 0.000 0.465 197 R N -0.331 120.015 120.500 -0.257 0.000 2.115 197 R HA -0.013 4.329 4.340 0.002 0.000 0.230 197 R C 2.374 178.487 176.300 -0.311 0.000 1.111 197 R CA 0.682 56.638 56.100 -0.240 0.000 0.976 197 R CB -0.301 29.877 30.300 -0.204 0.000 0.870 197 R HN 0.173 nan 8.270 nan 0.000 0.445 198 C N -1.040 117.969 119.300 -0.484 0.000 2.429 198 C HA -0.054 4.407 4.460 0.002 0.000 0.277 198 C C 2.558 177.398 174.990 -0.251 0.000 1.262 198 C CA 0.737 59.495 59.018 -0.435 0.000 1.733 198 C CB -0.616 26.787 27.740 -0.561 0.000 2.010 198 C HN 0.404 nan 8.230 nan 0.000 0.483 199 V N 0.098 119.881 119.914 -0.217 0.000 2.488 199 V HA -0.108 4.014 4.120 0.002 0.000 0.246 199 V C 2.567 178.590 176.094 -0.118 0.000 1.046 199 V CA 2.532 64.745 62.300 -0.144 0.000 1.053 199 V CB -0.516 31.233 31.823 -0.123 0.000 0.679 199 V HN 0.600 nan 8.190 nan 0.000 0.458 200 S N 0.052 115.678 115.700 -0.124 0.000 2.419 200 S HA -0.051 4.420 4.470 0.002 0.000 0.233 200 S C 1.786 176.335 174.600 -0.086 0.000 1.016 200 S CA 1.453 59.596 58.200 -0.094 0.000 0.974 200 S CB -0.380 62.765 63.200 -0.092 0.000 0.786 200 S HN 0.840 nan 8.310 nan 0.000 0.492 201 A N -0.482 122.274 122.820 -0.106 0.000 2.275 201 A HA 0.543 4.864 4.320 0.002 0.000 0.212 201 A C 1.542 179.080 177.584 -0.077 0.000 1.201 201 A CA 0.685 52.670 52.037 -0.087 0.000 0.843 201 A CB -0.840 18.100 19.000 -0.100 0.000 0.873 201 A HN 1.296 nan 8.150 nan 0.000 0.492 202 G N -0.565 108.187 108.800 -0.080 0.000 2.141 202 G HA2 -0.210 3.751 3.960 0.002 0.000 0.242 202 G HA3 -0.210 3.751 3.960 0.002 0.000 0.242 202 G C 0.068 174.927 174.900 -0.067 0.000 0.982 202 G CA 0.166 45.226 45.100 -0.066 0.000 0.662 202 G HN 0.476 nan 8.290 nan 0.000 0.527 203 I N 2.008 122.526 120.570 -0.087 0.000 2.379 203 I HA 0.210 4.381 4.170 0.002 0.000 0.290 203 I C 0.873 176.943 176.117 -0.078 0.000 1.063 203 I CA 0.006 61.257 61.300 -0.082 0.000 1.351 203 I CB 0.920 38.856 38.000 -0.106 0.000 1.410 203 I HN 0.244 nan 8.210 nan 0.000 0.505 204 D N 6.338 126.703 120.400 -0.058 0.000 2.395 204 D HA 0.059 4.700 4.640 0.002 0.000 0.226 204 D C 0.093 176.364 176.300 -0.047 0.000 1.146 204 D CA -0.109 53.860 54.000 -0.052 0.000 0.830 204 D CB -0.085 40.690 40.800 -0.040 0.000 0.958 204 D HN 0.233 nan 8.370 nan 0.000 0.501 205 V N -3.061 116.822 119.914 -0.051 0.000 3.019 205 V HA 0.645 4.766 4.120 0.002 0.000 0.317 205 V C -0.153 175.913 176.094 -0.047 0.000 1.094 205 V CA -1.323 60.951 62.300 -0.043 0.000 1.000 205 V CB 1.763 33.565 31.823 -0.035 0.000 1.060 205 V HN -0.063 nan 8.190 nan 0.000 0.443 206 E N 1.970 122.148 120.200 -0.036 0.000 2.354 206 E HA 0.321 4.673 4.350 0.002 0.000 0.269 206 E C -0.471 176.123 176.600 -0.010 0.000 1.036 206 E CA -0.497 55.884 56.400 -0.031 0.000 0.876 206 E CB 0.902 30.585 29.700 -0.029 0.000 1.009 206 E HN 0.611 nan 8.360 nan 0.000 0.416 207 I N 6.353 126.930 120.570 0.011 0.000 2.257 207 I HA 0.167 4.338 4.170 0.002 0.000 0.290 207 I C 0.009 176.230 176.117 0.175 0.000 1.137 207 I CA -0.407 60.946 61.300 0.087 0.000 1.255 207 I CB -0.968 37.063 38.000 0.053 0.000 1.485 207 I HN 0.564 nan 8.210 nan 0.000 0.534 208 I N 7.889 128.502 120.570 0.071 0.000 2.664 208 I HA 0.012 4.183 4.170 0.002 0.000 0.284 208 I C -1.668 174.465 176.117 0.027 0.000 1.154 208 I CA -1.120 60.177 61.300 -0.006 0.000 1.402 208 I CB 0.153 38.130 38.000 -0.039 0.000 1.395 208 I HN 0.182 nan 8.210 nan 0.000 0.545 209 P HA 0.068 nan 4.420 nan 0.000 0.271 209 P C -0.029 177.230 177.300 -0.068 0.000 1.226 209 P CA -0.142 62.944 63.100 -0.023 0.000 0.765 209 P CB 0.817 32.357 31.700 -0.267 0.000 0.835 210 G N 4.939 113.757 108.800 0.029 0.000 2.338 210 G HA2 0.423 4.384 3.960 0.002 0.000 0.295 210 G HA3 0.423 4.384 3.960 0.002 0.000 0.295 210 G C -0.202 174.598 174.900 -0.166 0.000 1.132 210 G CA -0.429 44.599 45.100 -0.119 0.000 0.922 210 G HN 0.398 nan 8.290 nan 0.000 0.427 211 I N 3.211 123.550 120.570 -0.386 0.000 2.321 211 I HA 0.218 4.390 4.170 0.002 0.000 0.291 211 I C -0.420 175.706 176.117 0.015 0.000 0.998 211 I CA -0.948 60.183 61.300 -0.281 0.000 1.227 211 I CB 1.497 39.227 38.000 -0.449 0.000 1.368 211 I HN 0.254 nan 8.210 nan 0.000 0.466 212 L N 10.057 131.333 121.223 0.088 0.000 2.297 212 L HA 0.574 4.916 4.340 0.002 0.000 0.277 212 L C -2.501 174.484 176.870 0.193 0.000 1.040 212 L CA -1.588 53.339 54.840 0.144 0.000 0.867 212 L CB 0.962 42.934 42.059 -0.144 0.000 1.244 212 L HN 0.249 nan 8.230 nan 0.000 0.433 213 P HA 0.159 nan 4.420 nan 0.000 0.276 213 P C -1.018 176.392 177.300 0.184 0.000 1.243 213 P CA -0.092 63.139 63.100 0.219 0.000 0.768 213 P CB 1.026 32.843 31.700 0.194 0.000 0.856 214 V N 3.376 123.414 119.914 0.207 0.000 2.370 214 V HA 0.182 4.303 4.120 0.002 0.000 0.279 214 V C 1.190 177.367 176.094 0.140 0.000 1.029 214 V CA 0.392 62.758 62.300 0.110 0.000 0.870 214 V CB 1.001 32.814 31.823 -0.017 0.000 0.984 214 V HN 0.705 nan 8.190 nan 0.000 0.451 215 S N 2.696 118.443 115.700 0.078 0.000 2.575 215 S HA 0.162 4.634 4.470 0.002 0.000 0.230 215 S C 0.670 175.302 174.600 0.055 0.000 1.062 215 S CA -0.158 58.105 58.200 0.106 0.000 0.913 215 S CB 0.147 63.396 63.200 0.081 0.000 0.837 215 S HN 0.591 nan 8.310 nan 0.000 0.487 216 N N 0.759 119.438 118.700 -0.035 0.000 2.621 216 N HA 0.321 5.062 4.740 0.002 0.000 0.237 216 N C -0.231 175.154 175.510 -0.208 0.000 0.997 216 N CA -0.851 52.145 53.050 -0.089 0.000 0.918 216 N CB 0.635 39.057 38.487 -0.108 0.000 1.122 216 N HN 0.170 nan 8.380 nan 0.000 0.510 217 F N 4.275 123.972 119.950 -0.422 0.000 2.186 217 F HA 0.043 4.572 4.527 0.003 0.000 0.299 217 F C 1.683 177.240 175.800 -0.404 0.000 1.090 217 F CA 1.457 59.083 58.000 -0.623 0.000 1.307 217 F CB 0.290 38.807 39.000 -0.805 0.000 1.019 217 F HN 0.433 nan 8.300 nan 0.000 0.489 218 K N -0.115 120.089 120.400 -0.327 0.000 2.009 218 K HA -0.287 4.034 4.320 0.002 0.000 0.210 218 K C 2.187 178.500 176.600 -0.479 0.000 1.049 218 K CA 1.954 58.021 56.287 -0.367 0.000 0.929 218 K CB -0.549 31.838 32.500 -0.188 0.000 0.714 218 K HN 0.416 nan 8.250 nan 0.000 0.440 219 Q N 0.657 120.172 119.800 -0.475 0.000 2.084 219 Q HA -0.165 4.176 4.340 0.002 0.000 0.202 219 Q C 2.057 177.481 176.000 -0.960 0.000 0.978 219 Q CA 1.523 56.910 55.803 -0.693 0.000 0.844 219 Q CB -0.096 28.278 28.738 -0.607 0.000 0.898 219 Q HN 0.347 nan 8.270 nan 0.000 0.426 220 A N 1.251 123.652 122.820 -0.698 0.000 1.898 220 A HA -0.196 4.125 4.320 0.002 0.000 0.216 220 A C 2.038 179.365 177.584 -0.427 0.000 1.181 220 A CA 1.609 53.341 52.037 -0.508 0.000 0.620 220 A CB -0.550 18.208 19.000 -0.403 0.000 0.819 220 A HN 0.399 nan 8.150 nan 0.000 0.442 221 K N -0.017 119.968 120.400 -0.693 0.000 2.147 221 K HA -0.188 4.133 4.320 0.002 0.000 0.205 221 K C 2.117 178.545 176.600 -0.288 0.000 1.049 221 K CA 1.736 57.684 56.287 -0.566 0.000 0.936 221 K CB -0.146 31.868 32.500 -0.810 0.000 0.722 221 K HN 0.489 nan 8.250 nan 0.000 0.446 222 K N 0.173 120.371 120.400 -0.338 0.000 2.001 222 K HA -0.116 4.205 4.320 0.002 0.000 0.208 222 K C 1.931 178.531 176.600 -0.000 0.000 1.048 222 K CA 1.481 57.644 56.287 -0.207 0.000 0.932 222 K CB -0.272 32.045 32.500 -0.305 0.000 0.715 222 K HN 0.147 nan 8.250 nan 0.000 0.437 223 F N 0.983 120.901 119.950 -0.053 0.000 2.120 223 F HA -0.284 4.244 4.527 0.002 0.000 0.300 223 F C 2.520 178.444 175.800 0.205 0.000 1.095 223 F CA 0.512 58.549 58.000 0.061 0.000 1.249 223 F CB -0.242 38.766 39.000 0.013 0.000 0.995 223 F HN 0.254 nan 8.300 nan 0.000 0.480 224 A N -0.215 122.860 122.820 0.425 0.000 1.930 224 A HA -0.187 4.134 4.320 0.002 0.000 0.217 224 A C 1.705 179.356 177.584 0.112 0.000 1.175 224 A CA 1.863 54.086 52.037 0.309 0.000 0.627 224 A CB -0.587 18.586 19.000 0.287 0.000 0.815 224 A HN 0.272 nan 8.150 nan 0.000 0.443 225 D N -0.713 119.724 120.400 0.062 0.000 2.317 225 D HA 0.002 4.644 4.640 0.002 0.000 0.211 225 D C 1.716 178.020 176.300 0.008 0.000 0.966 225 D CA 0.877 54.885 54.000 0.012 0.000 0.876 225 D CB -0.076 40.713 40.800 -0.018 0.000 0.927 225 D HN 0.527 nan 8.370 nan 0.000 0.519 226 M N -0.379 119.244 119.600 0.039 0.000 2.492 226 M HA 0.002 4.483 4.480 0.002 0.000 0.255 226 M C 1.560 177.839 176.300 -0.036 0.000 1.139 226 M CA 0.745 56.053 55.300 0.013 0.000 1.096 226 M CB 0.431 33.063 32.600 0.054 0.000 1.360 226 M HN -0.078 nan 8.290 nan 0.000 0.480 227 T N -4.020 110.514 114.554 -0.033 0.000 3.044 227 T HA 0.202 4.554 4.350 0.002 0.000 0.260 227 T C 0.619 175.223 174.700 -0.160 0.000 1.019 227 T CA 0.012 62.037 62.100 -0.125 0.000 0.921 227 T CB -0.099 68.684 68.868 -0.142 0.000 1.053 227 T HN 0.382 nan 8.240 nan 0.000 0.533 228 N N 0.135 118.773 118.700 -0.103 0.000 2.776 228 N HA -0.156 4.586 4.740 0.002 0.000 0.250 228 N C -0.779 174.685 175.510 -0.077 0.000 1.112 228 N CA 0.604 53.600 53.050 -0.089 0.000 0.733 228 N CB -2.012 36.400 38.487 -0.125 0.000 1.097 228 N HN 0.433 nan 8.380 nan 0.000 0.558 229 V N 1.048 120.915 119.914 -0.079 0.000 2.465 229 V HA 0.300 4.421 4.120 0.002 0.000 0.279 229 V C 1.154 177.288 176.094 0.067 0.000 1.045 229 V CA -0.466 61.792 62.300 -0.070 0.000 0.938 229 V CB 1.401 33.071 31.823 -0.256 0.000 0.986 229 V HN 0.267 nan 8.190 nan 0.000 0.467 230 R N 4.617 125.176 120.500 0.098 0.000 2.340 230 R HA 0.382 4.724 4.340 0.002 0.000 0.300 230 R C -0.893 175.533 176.300 0.210 0.000 1.069 230 R CA -0.606 55.570 56.100 0.126 0.000 0.984 230 R CB 0.587 30.949 30.300 0.104 0.000 1.003 230 R HN 0.534 nan 8.270 nan 0.000 0.459 231 I N 7.247 127.897 120.570 0.133 0.000 2.307 231 I HA 0.277 4.448 4.170 0.002 0.000 0.287 231 I C -1.952 174.129 176.117 -0.060 0.000 1.054 231 I CA -2.739 58.601 61.300 0.068 0.000 1.218 231 I CB 0.797 38.814 38.000 0.028 0.000 1.398 231 I HN 0.499 nan 8.210 nan 0.000 0.475 232 P HA 0.035 nan 4.420 nan 0.000 0.267 232 P C 0.825 177.904 177.300 -0.369 0.000 1.201 232 P CA 0.079 62.996 63.100 -0.305 0.000 0.775 232 P CB 0.927 32.254 31.700 -0.622 0.000 0.854 233 A N 3.354 126.089 122.820 -0.141 0.000 1.933 233 A HA -0.159 4.163 4.320 0.002 0.000 0.218 233 A C 1.914 179.469 177.584 -0.047 0.000 1.175 233 A CA 1.507 53.515 52.037 -0.048 0.000 0.628 233 A CB -1.505 17.526 19.000 0.053 0.000 0.814 233 A HN 0.866 nan 8.150 nan 0.000 0.444 234 W N -1.034 120.301 121.300 0.057 0.000 2.374 234 W HA -0.126 4.539 4.660 0.009 0.000 0.288 234 W C 1.860 178.388 176.519 0.015 0.000 1.218 234 W CA 1.225 58.589 57.345 0.032 0.000 1.245 234 W CB -0.849 28.636 29.460 0.042 0.000 1.126 234 W HN 0.376 nan 8.180 nan 0.000 0.545 235 M N 1.851 120.989 119.600 -0.770 0.000 2.193 235 M HA 0.011 4.493 4.480 0.002 0.000 0.265 235 M C 2.588 178.720 176.300 -0.279 0.000 1.071 235 M CA 2.268 57.170 55.300 -0.663 0.000 1.140 235 M CB -0.382 31.575 32.600 -1.072 0.000 1.369 235 M HN -0.025 nan 8.290 nan 0.000 0.423 236 A N 0.261 122.942 122.820 -0.232 0.000 1.902 236 A HA -0.229 4.093 4.320 0.002 0.000 0.217 236 A C 1.905 179.385 177.584 -0.174 0.000 1.181 236 A CA 1.845 53.786 52.037 -0.161 0.000 0.623 236 A CB -0.795 18.208 19.000 0.004 0.000 0.818 236 A HN 0.711 nan 8.150 nan 0.000 0.443 237 Q N -1.869 117.877 119.800 -0.089 0.000 2.119 237 Q HA -0.149 4.192 4.340 0.002 0.000 0.201 237 Q C 2.048 177.992 176.000 -0.094 0.000 0.972 237 Q CA 1.577 57.349 55.803 -0.051 0.000 0.847 237 Q CB -0.258 28.492 28.738 0.020 0.000 0.903 237 Q HN 0.614 nan 8.270 nan 0.000 0.433 238 M N -0.561 118.972 119.600 -0.111 0.000 2.296 238 M HA -0.066 4.415 4.480 0.002 0.000 0.265 238 M C 0.733 176.754 176.300 -0.466 0.000 1.064 238 M CA 1.550 56.716 55.300 -0.224 0.000 1.109 238 M CB 0.114 32.615 32.600 -0.164 0.000 1.396 238 M HN 0.104 nan 8.290 nan 0.000 0.430 239 F N -0.943 118.751 119.950 -0.427 0.000 2.695 239 F HA 0.186 4.715 4.527 0.003 0.000 0.303 239 F C 0.410 175.983 175.800 -0.380 0.000 1.091 239 F CA -0.588 57.096 58.000 -0.528 0.000 1.300 239 F CB -0.156 38.148 39.000 -1.159 0.000 1.071 239 F HN 0.009 nan 8.300 nan 0.000 0.578 240 D N 0.058 120.365 120.400 -0.156 0.000 2.487 240 D HA 0.309 4.950 4.640 0.002 0.000 0.243 240 D C 1.170 177.442 176.300 -0.046 0.000 1.154 240 D CA 1.604 55.558 54.000 -0.076 0.000 0.876 240 D CB 0.533 41.299 40.800 -0.058 0.000 1.161 240 D HN 0.407 nan 8.370 nan 0.000 0.478 241 G N 2.971 111.763 108.800 -0.013 0.000 2.157 241 G HA2 -0.238 3.724 3.960 0.002 0.000 0.248 241 G HA3 -0.238 3.724 3.960 0.002 0.000 0.248 241 G C 0.775 175.676 174.900 0.002 0.000 0.979 241 G CA 0.316 45.412 45.100 -0.006 0.000 0.650 241 G HN 0.529 nan 8.290 nan 0.000 0.529 242 L N 0.310 121.545 121.223 0.020 0.000 2.769 242 L HA 0.242 4.583 4.340 0.002 0.000 0.240 242 L C 1.655 178.564 176.870 0.065 0.000 1.163 242 L CA -0.079 54.786 54.840 0.041 0.000 0.962 242 L CB 0.172 42.266 42.059 0.058 0.000 1.258 242 L HN -0.043 nan 8.230 nan 0.000 0.513 243 D N 1.065 121.500 120.400 0.058 0.000 2.172 243 D HA -0.193 4.448 4.640 0.002 0.000 0.196 243 D C 0.887 177.208 176.300 0.035 0.000 0.999 243 D CA 1.474 55.506 54.000 0.052 0.000 0.856 243 D CB 0.114 40.938 40.800 0.039 0.000 0.934 243 D HN 0.310 nan 8.370 nan 0.000 0.453 244 D N -0.124 120.292 120.400 0.026 0.000 2.559 244 D HA 0.030 4.671 4.640 0.002 0.000 0.234 244 D C -0.323 175.988 176.300 0.018 0.000 1.226 244 D CA -0.020 53.990 54.000 0.018 0.000 0.830 244 D CB 0.517 41.323 40.800 0.011 0.000 1.028 244 D HN 0.051 nan 8.370 nan 0.000 0.492 245 D N 0.593 121.009 120.400 0.027 0.000 2.441 245 D HA 0.295 4.936 4.640 0.002 0.000 0.287 245 D C 1.106 177.428 176.300 0.035 0.000 1.198 245 D CA -0.573 53.441 54.000 0.022 0.000 0.894 245 D CB 0.759 41.567 40.800 0.013 0.000 1.070 245 D HN -0.054 nan 8.370 nan 0.000 0.499 246 A N 2.346 125.186 122.820 0.033 0.000 1.933 246 A HA -0.181 4.141 4.320 0.002 0.000 0.218 246 A C 1.815 179.423 177.584 0.040 0.000 1.175 246 A CA 1.339 53.401 52.037 0.042 0.000 0.628 246 A CB -0.075 18.942 19.000 0.029 0.000 0.814 246 A HN 0.398 nan 8.150 nan 0.000 0.444 247 E N -0.294 119.921 120.200 0.024 0.000 2.031 247 E HA -0.105 4.246 4.350 0.002 0.000 0.193 247 E C 2.079 178.688 176.600 0.016 0.000 0.994 247 E CA 1.904 58.314 56.400 0.017 0.000 0.800 247 E CB -0.935 28.769 29.700 0.006 0.000 0.752 247 E HN 0.544 nan 8.360 nan 0.000 0.447 248 T N 0.822 115.381 114.554 0.008 0.000 2.777 248 T HA -0.089 4.262 4.350 0.002 0.000 0.266 248 T C 1.762 176.458 174.700 -0.006 0.000 1.040 248 T CA 1.126 63.219 62.100 -0.012 0.000 1.141 248 T CB -0.148 68.703 68.868 -0.028 0.000 0.868 248 T HN 0.096 nan 8.240 nan 0.000 0.444 249 R N 0.961 121.493 120.500 0.054 0.000 2.091 249 R HA -0.089 4.253 4.340 0.002 0.000 0.238 249 R C 2.557 178.958 176.300 0.169 0.000 1.136 249 R CA 1.405 57.605 56.100 0.168 0.000 0.959 249 R CB -0.237 30.215 30.300 0.255 0.000 0.856 249 R HN 0.348 nan 8.270 nan 0.000 0.437 250 K N 1.082 121.545 120.400 0.106 0.000 2.097 250 K HA -0.105 4.217 4.320 0.002 0.000 0.206 250 K C 2.074 178.714 176.600 0.067 0.000 1.049 250 K CA 1.065 57.407 56.287 0.092 0.000 0.933 250 K CB 0.004 32.539 32.500 0.059 0.000 0.717 250 K HN 0.109 nan 8.250 nan 0.000 0.442 251 L N 0.233 121.474 121.223 0.030 0.000 2.072 251 L HA -0.134 4.207 4.340 0.002 0.000 0.205 251 L C 2.345 179.210 176.870 -0.008 0.000 1.079 251 L CA 0.636 55.481 54.840 0.008 0.000 0.752 251 L CB -0.334 41.718 42.059 -0.011 0.000 0.906 251 L HN 0.026 nan 8.230 nan 0.000 0.436 252 V N 0.319 120.198 119.914 -0.058 0.000 2.358 252 V HA -0.172 3.949 4.120 0.002 0.000 0.246 252 V C 2.623 178.687 176.094 -0.049 0.000 1.047 252 V CA 2.007 64.214 62.300 -0.154 0.000 1.035 252 V CB -1.069 30.498 31.823 -0.426 0.000 0.658 252 V HN 0.551 nan 8.190 nan 0.000 0.452 253 G N -0.512 108.352 108.800 0.108 0.000 2.418 253 G HA2 -0.188 3.773 3.960 0.002 0.000 0.217 253 G HA3 -0.188 3.773 3.960 0.002 0.000 0.217 253 G C 1.759 176.776 174.900 0.194 0.000 1.158 253 G CA 0.998 46.275 45.100 0.295 0.000 0.771 253 G HN 0.595 nan 8.290 nan 0.000 0.545 254 A N 1.182 124.078 122.820 0.127 0.000 1.902 254 A HA -0.104 4.217 4.320 0.002 0.000 0.217 254 A C 2.143 179.781 177.584 0.090 0.000 1.181 254 A CA 2.087 54.184 52.037 0.101 0.000 0.623 254 A CB -0.611 18.430 19.000 0.068 0.000 0.818 254 A HN 0.460 nan 8.150 nan 0.000 0.443 255 N N 0.249 118.989 118.700 0.066 0.000 2.069 255 N HA -0.135 4.606 4.740 0.002 0.000 0.191 255 N C 1.475 177.035 175.510 0.083 0.000 1.031 255 N CA 2.065 55.145 53.050 0.050 0.000 0.852 255 N CB -0.414 38.081 38.487 0.014 0.000 1.018 255 N HN 0.501 nan 8.380 nan 0.000 0.423 256 I N 0.139 120.788 120.570 0.133 0.000 2.208 256 I HA -0.257 3.914 4.170 0.002 0.000 0.245 256 I C 2.301 178.548 176.117 0.218 0.000 1.097 256 I CA 1.268 62.698 61.300 0.217 0.000 1.363 256 I CB -0.416 37.797 38.000 0.355 0.000 1.051 256 I HN 0.255 nan 8.210 nan 0.000 0.413 257 A N 0.379 123.322 122.820 0.205 0.000 1.898 257 A HA -0.181 4.140 4.320 0.002 0.000 0.216 257 A C 2.336 179.987 177.584 0.112 0.000 1.181 257 A CA 1.458 53.602 52.037 0.178 0.000 0.620 257 A CB -0.524 18.591 19.000 0.191 0.000 0.819 257 A HN 0.329 nan 8.150 nan 0.000 0.442 258 M N -0.576 119.076 119.600 0.087 0.000 2.175 258 M HA -0.137 4.344 4.480 0.002 0.000 0.264 258 M C 1.450 177.772 176.300 0.037 0.000 1.063 258 M CA 1.523 56.850 55.300 0.045 0.000 1.119 258 M CB -0.443 32.179 32.600 0.038 0.000 1.377 258 M HN 0.274 nan 8.290 nan 0.000 0.415 259 D N 0.253 120.685 120.400 0.053 0.000 2.117 259 D HA -0.158 4.483 4.640 0.002 0.000 0.198 259 D C 1.842 178.181 176.300 0.066 0.000 0.982 259 D CA 1.190 55.215 54.000 0.042 0.000 0.828 259 D CB -0.262 40.552 40.800 0.023 0.000 0.967 259 D HN 0.329 nan 8.370 nan 0.000 0.464 260 M N 0.753 120.414 119.600 0.103 0.000 2.065 260 M HA -0.191 4.290 4.480 0.002 0.000 0.259 260 M C 2.130 178.501 176.300 0.118 0.000 1.069 260 M CA 1.662 57.044 55.300 0.136 0.000 1.110 260 M CB -0.008 32.685 32.600 0.156 0.000 1.328 260 M HN 0.043 nan 8.290 nan 0.000 0.405 261 V N -1.510 118.431 119.914 0.045 0.000 2.626 261 V HA -0.211 3.910 4.120 0.002 0.000 0.252 261 V C 2.123 178.230 176.094 0.022 0.000 1.067 261 V CA 2.199 64.478 62.300 -0.036 0.000 1.081 261 V CB -1.283 30.301 31.823 -0.399 0.000 0.686 261 V HN 0.584 nan 8.190 nan 0.000 0.468 262 K N 0.487 120.901 120.400 0.024 0.000 2.057 262 K HA -0.029 4.292 4.320 0.002 0.000 0.206 262 K C 2.077 178.724 176.600 0.078 0.000 1.050 262 K CA 2.057 58.366 56.287 0.037 0.000 0.935 262 K CB -0.300 32.214 32.500 0.022 0.000 0.715 262 K HN 0.566 nan 8.250 nan 0.000 0.439 263 I N 0.999 121.624 120.570 0.093 0.000 2.252 263 I HA -0.277 3.894 4.170 0.002 0.000 0.245 263 I C 2.156 178.361 176.117 0.148 0.000 1.102 263 I CA 1.018 62.383 61.300 0.107 0.000 1.385 263 I CB -0.218 37.848 38.000 0.110 0.000 1.064 263 I HN 0.187 nan 8.210 nan 0.000 0.414 264 L N -0.143 121.201 121.223 0.201 0.000 2.046 264 L HA -0.230 4.112 4.340 0.002 0.000 0.208 264 L C 2.770 179.788 176.870 0.246 0.000 1.077 264 L CA 1.410 56.397 54.840 0.245 0.000 0.747 264 L CB -0.601 41.656 42.059 0.330 0.000 0.896 264 L HN 0.238 nan 8.230 nan 0.000 0.432 265 S N -0.120 115.757 115.700 0.294 0.000 2.370 265 S HA -0.250 4.221 4.470 0.002 0.000 0.226 265 S C 2.465 177.150 174.600 0.141 0.000 1.033 265 S CA 1.757 60.107 58.200 0.249 0.000 1.011 265 S CB -0.137 63.181 63.200 0.196 0.000 0.852 265 S HN 0.462 nan 8.310 nan 0.000 0.457 266 R N 1.100 121.669 120.500 0.114 0.000 2.148 266 R HA 0.121 4.462 4.340 0.002 0.000 0.227 266 R C 1.877 178.223 176.300 0.077 0.000 1.103 266 R CA 1.577 57.725 56.100 0.080 0.000 0.983 266 R CB -1.229 29.111 30.300 0.066 0.000 0.874 266 R HN 0.557 nan 8.270 nan 0.000 0.451 267 E N -0.858 119.400 120.200 0.097 0.000 2.482 267 E HA 0.060 4.412 4.350 0.002 0.000 0.196 267 E C 1.062 177.705 176.600 0.072 0.000 1.047 267 E CA 0.753 57.206 56.400 0.088 0.000 0.869 267 E CB 0.470 30.243 29.700 0.121 0.000 0.836 267 E HN 0.751 nan 8.360 nan 0.000 0.520 268 G N 0.433 109.277 108.800 0.072 0.000 2.192 268 G HA2 -0.242 3.719 3.960 0.002 0.000 0.193 268 G HA3 -0.242 3.719 3.960 0.002 0.000 0.193 268 G C 0.365 175.285 174.900 0.033 0.000 0.999 268 G CA 0.097 45.227 45.100 0.048 0.000 0.659 268 G HN 0.139 nan 8.290 nan 0.000 0.503 269 V N 1.090 121.024 119.914 0.034 0.000 2.479 269 V HA 0.537 4.659 4.120 0.002 0.000 0.281 269 V C 1.260 177.301 176.094 -0.088 0.000 1.031 269 V CA 1.724 63.969 62.300 -0.091 0.000 1.038 269 V CB 0.913 32.599 31.823 -0.229 0.000 0.981 269 V HN 0.760 nan 8.190 nan 0.000 0.478 270 K N 2.746 123.073 120.400 -0.122 0.000 2.413 270 K HA 0.274 4.595 4.320 0.002 0.000 0.204 270 K C 0.139 176.700 176.600 -0.065 0.000 1.041 270 K CA -0.008 56.272 56.287 -0.012 0.000 1.082 270 K CB 0.174 32.684 32.500 0.016 0.000 0.871 270 K HN 0.764 nan 8.250 nan 0.000 0.535 271 D N -0.505 119.700 120.400 -0.325 0.000 2.757 271 D HA 0.556 5.197 4.640 0.002 0.000 0.249 271 D C -1.422 174.510 176.300 -0.614 0.000 1.168 271 D CA -0.414 53.427 54.000 -0.266 0.000 0.870 271 D CB 1.561 42.272 40.800 -0.150 0.000 1.411 271 D HN 0.147 nan 8.370 nan 0.000 0.525 272 F N 0.640 120.511 119.950 -0.132 0.000 2.556 272 F HA 0.243 4.770 4.527 0.001 0.000 0.314 272 F C -0.061 175.492 175.800 -0.410 0.000 1.106 272 F CA -0.879 56.931 58.000 -0.317 0.000 0.911 272 F CB 1.965 40.715 39.000 -0.417 0.000 1.190 272 F HN 0.289 nan 8.300 nan 0.000 0.448 273 H N 2.563 121.346 119.070 -0.478 0.000 2.539 273 H HA 0.563 5.120 4.556 0.002 0.000 0.332 273 H C -1.656 173.230 175.328 -0.736 0.000 1.031 273 H CA -1.081 54.656 56.048 -0.518 0.000 1.206 273 H CB 0.708 30.234 29.762 -0.393 0.000 1.446 273 H HN 0.376 nan 8.280 nan 0.000 0.496 274 F N 4.779 124.306 119.950 -0.705 0.000 2.415 274 F HA 0.228 4.755 4.527 0.001 0.000 0.348 274 F C -0.621 174.840 175.800 -0.566 0.000 1.119 274 F CA -0.709 57.008 58.000 -0.471 0.000 1.069 274 F CB 0.713 39.669 39.000 -0.074 0.000 1.124 274 F HN 0.542 nan 8.300 nan 0.000 0.472 275 Y N 1.753 122.010 120.300 -0.072 0.000 2.627 275 Y HA 0.131 4.682 4.550 0.002 0.000 0.347 275 Y C 1.745 177.640 175.900 -0.010 0.000 1.099 275 Y CA -0.812 57.241 58.100 -0.078 0.000 1.408 275 Y CB 0.080 38.511 38.460 -0.048 0.000 1.247 275 Y HN 0.703 nan 8.280 nan 0.000 0.506 276 T N -1.631 112.948 114.554 0.041 0.000 2.951 276 T HA -0.097 4.255 4.350 0.002 0.000 0.268 276 T C 1.075 175.834 174.700 0.098 0.000 1.073 276 T CA 0.496 62.605 62.100 0.015 0.000 1.134 276 T CB -0.324 68.443 68.868 -0.169 0.000 0.884 276 T HN 0.684 nan 8.240 nan 0.000 0.479 277 L N 0.708 122.044 121.223 0.190 0.000 3.843 277 L HA -0.263 4.078 4.340 0.002 0.000 0.411 277 L C 0.174 177.188 176.870 0.240 0.000 1.205 277 L CA 0.373 55.452 54.840 0.398 0.000 0.945 277 L CB -2.556 39.694 42.059 0.318 0.000 1.929 277 L HN 0.428 nan 8.230 nan 0.000 0.934 278 N N -1.218 117.508 118.700 0.043 0.000 2.828 278 N HA -0.166 4.575 4.740 0.002 0.000 0.248 278 N C 0.179 175.691 175.510 0.003 0.000 1.044 278 N CA 1.488 54.520 53.050 -0.031 0.000 0.851 278 N CB -0.502 37.728 38.487 -0.429 0.000 1.136 278 N HN 0.579 nan 8.380 nan 0.000 0.572 279 R N -0.170 120.350 120.500 0.033 0.000 2.514 279 R HA 0.685 5.026 4.340 0.002 0.000 0.301 279 R C 0.968 177.253 176.300 -0.025 0.000 0.962 279 R CA 0.149 56.252 56.100 0.006 0.000 0.882 279 R CB 1.440 31.758 30.300 0.029 0.000 1.143 279 R HN 0.091 nan 8.270 nan 0.000 0.452 280 A N 2.273 125.058 122.820 -0.058 0.000 2.014 280 A HA 0.033 4.354 4.320 0.002 0.000 0.210 280 A C 2.124 179.664 177.584 -0.074 0.000 1.188 280 A CA 1.029 53.005 52.037 -0.102 0.000 0.731 280 A CB -0.332 18.589 19.000 -0.131 0.000 0.858 280 A HN 0.832 nan 8.150 nan 0.000 0.464 281 E N 0.478 120.638 120.200 -0.066 0.000 2.082 281 E HA -0.343 4.008 4.350 0.002 0.000 0.215 281 E C 1.951 178.557 176.600 0.010 0.000 1.048 281 E CA 2.312 58.688 56.400 -0.041 0.000 0.869 281 E CB -1.012 28.667 29.700 -0.036 0.000 0.773 281 E HN 0.685 nan 8.360 nan 0.000 0.466 282 M N 0.209 119.815 119.600 0.010 0.000 2.067 282 M HA -0.107 4.375 4.480 0.002 0.000 0.260 282 M C 2.785 179.073 176.300 -0.020 0.000 1.069 282 M CA 1.991 57.305 55.300 0.024 0.000 1.117 282 M CB -0.186 32.447 32.600 0.056 0.000 1.334 282 M HN 0.331 nan 8.290 nan 0.000 0.407 283 S N -0.435 115.215 115.700 -0.083 0.000 2.383 283 S HA -0.189 4.283 4.470 0.002 0.000 0.229 283 S C 1.726 176.136 174.600 -0.316 0.000 1.030 283 S CA 1.243 59.261 58.200 -0.304 0.000 1.002 283 S CB -0.524 62.478 63.200 -0.329 0.000 0.829 283 S HN 0.424 nan 8.310 nan 0.000 0.467 284 Y N 2.137 122.271 120.300 -0.277 0.000 2.145 284 Y HA -0.179 4.372 4.550 0.003 0.000 0.286 284 Y C 2.422 178.256 175.900 -0.111 0.000 1.145 284 Y CA 1.240 59.219 58.100 -0.201 0.000 1.148 284 Y CB -0.629 37.730 38.460 -0.168 0.000 0.981 284 Y HN 0.234 nan 8.280 nan 0.000 0.507 285 A N 0.161 123.034 122.820 0.089 0.000 1.898 285 A HA -0.148 4.173 4.320 0.002 0.000 0.216 285 A C 2.224 179.811 177.584 0.005 0.000 1.181 285 A CA 1.855 53.931 52.037 0.065 0.000 0.620 285 A CB -1.092 17.946 19.000 0.064 0.000 0.819 285 A HN 0.562 nan 8.150 nan 0.000 0.442 286 I N -0.619 119.916 120.570 -0.058 0.000 2.226 286 I HA -0.331 3.840 4.170 0.002 0.000 0.245 286 I C 2.502 178.541 176.117 -0.130 0.000 1.100 286 I CA 1.120 62.380 61.300 -0.066 0.000 1.374 286 I CB -0.531 37.454 38.000 -0.025 0.000 1.057 286 I HN 0.368 nan 8.210 nan 0.000 0.413 287 C N -0.126 119.024 119.300 -0.249 0.000 2.429 287 C HA -0.226 4.235 4.460 0.002 0.000 0.277 287 C C 2.833 177.720 174.990 -0.171 0.000 1.262 287 C CA 1.364 60.248 59.018 -0.224 0.000 1.733 287 C CB -1.336 26.250 27.740 -0.257 0.000 2.010 287 C HN 0.560 nan 8.230 nan 0.000 0.483 288 H N 1.448 120.364 119.070 -0.256 0.000 2.319 288 H HA -0.168 4.390 4.556 0.002 0.000 0.297 288 H C 2.334 177.596 175.328 -0.111 0.000 1.097 288 H CA 2.666 58.598 56.048 -0.195 0.000 1.285 288 H CB -0.327 29.340 29.762 -0.158 0.000 1.368 288 H HN 0.556 nan 8.280 nan 0.000 0.495 289 T N -1.760 112.742 114.554 -0.086 0.000 3.007 289 T HA -0.088 4.263 4.350 0.002 0.000 0.270 289 T C 1.866 176.483 174.700 -0.137 0.000 1.107 289 T CA 1.253 63.291 62.100 -0.103 0.000 1.118 289 T CB -0.369 68.487 68.868 -0.020 0.000 0.889 289 T HN 0.354 nan 8.240 nan 0.000 0.506 290 L N 0.372 121.507 121.223 -0.147 0.000 2.592 290 L HA 0.387 4.728 4.340 0.002 0.000 0.227 290 L C 2.064 178.869 176.870 -0.109 0.000 1.127 290 L CA 0.422 55.189 54.840 -0.122 0.000 0.884 290 L CB -0.273 41.701 42.059 -0.142 0.000 1.065 290 L HN 0.609 nan 8.230 nan 0.000 0.457 291 G N -0.186 108.509 108.800 -0.176 0.000 2.175 291 G HA2 -0.247 3.715 3.960 0.002 0.000 0.244 291 G HA3 -0.247 3.715 3.960 0.002 0.000 0.244 291 G C 0.262 175.086 174.900 -0.126 0.000 0.982 291 G CA 0.006 45.011 45.100 -0.160 0.000 0.641 291 G HN 0.085 nan 8.290 nan 0.000 0.527 292 V N 2.184 122.024 119.914 -0.123 0.000 2.356 292 V HA 0.577 4.698 4.120 0.002 0.000 0.258 292 V C 0.789 176.807 176.094 -0.127 0.000 1.065 292 V CA 0.142 62.389 62.300 -0.087 0.000 0.935 292 V CB 0.235 32.022 31.823 -0.060 0.000 1.061 292 V HN 0.474 nan 8.190 nan 0.000 0.484 293 R N 3.737 124.188 120.500 -0.081 0.000 2.836 293 R HA 0.643 4.984 4.340 0.002 0.000 0.269 293 R C -2.597 173.703 176.300 -0.000 0.000 1.010 293 R CA -1.810 54.257 56.100 -0.055 0.000 0.930 293 R CB 0.867 31.167 30.300 0.000 0.000 1.218 293 R HN 0.358 nan 8.270 nan 0.000 0.473 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 63.143 63.100 0.072 0.000 0.800 294 P CB 0.000 31.770 31.700 0.116 0.000 0.726