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 3ghs_1_A DATA FIRST_RESID 0 DATA SEQUENCE MASRILLNNG AKMPILGLGT WKSPPGQVTE AVKVAIDVGY RHIDCAHVYQ DATA SEQUENCE NENEVGVAIQ EKLREQVVKR EELFIVSKLW CTYHEKGLVK GACQKTLSDL DATA SEQUENCE KLDYLDLYLI HWPTGFKPGK EFFPLDESGN VVPSDTNILD TWAAMEELVD DATA SEQUENCE EGLVKAIGIS NFNHLQVEMI LNKPGLKYKP AVNQIECHPY LTQEKLIQYC DATA SEQUENCE QSKGIVVTAY SPLGSPDRPW AKPEDPSLLE DPRIKAIAAK HNKTTAQVLI DATA SEQUENCE RFPMQRNLVV IPKSVTPERI AENFKVFDFE LSSQDMTTLL SYNRNWRVCA DATA SEQUENCE LLSCTSHKDY PFHEEF 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.359 176.300 0.098 0.000 1.140 0 M CA 0.000 55.342 55.300 0.070 0.000 0.988 0 M CB 0.000 32.623 32.600 0.038 0.000 1.302 1 A N 1.647 124.488 122.820 0.036 0.000 2.565 1 A HA 0.295 4.636 4.320 0.034 0.000 0.237 1 A C 0.928 178.546 177.584 0.057 0.000 1.053 1 A CA 0.726 52.773 52.037 0.017 0.000 0.755 1 A CB -0.104 18.894 19.000 -0.003 0.000 0.980 1 A HN 1.096 nan 8.150 nan 0.000 0.506 2 S N 2.116 117.813 115.700 -0.004 0.000 2.501 2 S HA 0.138 4.629 4.470 0.034 0.000 0.220 2 S C 0.744 175.366 174.600 0.037 0.000 0.997 2 S CA 0.161 58.361 58.200 -0.000 0.000 0.919 2 S CB 0.065 63.128 63.200 -0.229 0.000 0.778 2 S HN 0.733 nan 8.310 nan 0.000 0.523 3 R N -0.096 120.402 120.500 -0.002 0.000 2.807 3 R HA 0.678 5.038 4.340 0.034 0.000 0.276 3 R C -1.449 174.825 176.300 -0.042 0.000 0.979 3 R CA -0.708 55.373 56.100 -0.031 0.000 0.928 3 R CB 1.941 32.217 30.300 -0.040 0.000 1.191 3 R HN 0.264 nan 8.270 nan 0.000 0.471 4 I N 2.124 122.650 120.570 -0.075 0.000 2.493 4 I HA 0.280 4.470 4.170 0.034 0.000 0.298 4 I C -1.005 175.067 176.117 -0.075 0.000 0.998 4 I CA -1.283 59.974 61.300 -0.071 0.000 1.137 4 I CB 1.546 39.499 38.000 -0.078 0.000 1.310 4 I HN 0.443 nan 8.210 nan 0.000 0.445 5 L N 8.060 129.253 121.223 -0.051 0.000 2.319 5 L HA 0.388 4.749 4.340 0.034 0.000 0.280 5 L C -0.877 175.972 176.870 -0.036 0.000 1.099 5 L CA 0.309 55.128 54.840 -0.036 0.000 0.828 5 L CB 0.528 42.572 42.059 -0.025 0.000 1.150 5 L HN 0.493 nan 8.230 nan 0.000 0.442 6 L N 4.058 125.268 121.223 -0.021 0.000 2.416 6 L HA 0.346 4.706 4.340 0.034 0.000 0.262 6 L C 1.097 177.967 176.870 0.001 0.000 1.093 6 L CA -0.693 54.142 54.840 -0.008 0.000 0.801 6 L CB 0.673 42.747 42.059 0.024 0.000 1.191 6 L HN 0.759 nan 8.230 nan 0.000 0.459 7 N N 0.418 119.121 118.700 0.005 0.000 2.515 7 N HA -0.145 4.615 4.740 0.034 0.000 0.191 7 N C 0.567 176.094 175.510 0.027 0.000 1.182 7 N CA 0.313 53.370 53.050 0.012 0.000 0.879 7 N CB -0.526 37.966 38.487 0.008 0.000 0.984 7 N HN 0.647 nan 8.380 nan 0.000 0.453 8 N N -0.618 118.096 118.700 0.023 0.000 2.230 8 N HA 0.127 4.887 4.740 0.034 0.000 0.202 8 N C 1.068 176.579 175.510 0.002 0.000 1.119 8 N CA 0.466 53.521 53.050 0.008 0.000 0.851 8 N CB -0.166 38.309 38.487 -0.020 0.000 0.990 8 N HN 0.273 nan 8.380 nan 0.000 0.497 9 G N -0.888 107.917 108.800 0.008 0.000 2.199 9 G HA2 -0.199 3.782 3.960 0.034 0.000 0.254 9 G HA3 -0.199 3.782 3.960 0.034 0.000 0.254 9 G C 0.230 175.137 174.900 0.012 0.000 0.982 9 G CA 0.262 45.365 45.100 0.005 0.000 0.632 9 G HN 0.833 nan 8.290 nan 0.000 0.529 10 A N -0.192 122.647 122.820 0.031 0.000 2.279 10 A HA 0.780 5.121 4.320 0.034 0.000 0.303 10 A C 0.282 177.904 177.584 0.063 0.000 1.108 10 A CA -0.160 51.917 52.037 0.066 0.000 0.830 10 A CB 0.734 19.805 19.000 0.119 0.000 1.106 10 A HN 0.333 nan 8.150 nan 0.000 0.493 11 K N 0.580 121.022 120.400 0.070 0.000 2.182 11 K HA 0.504 4.844 4.320 0.034 0.000 0.262 11 K C -0.889 175.666 176.600 -0.076 0.000 0.957 11 K CA -0.092 56.195 56.287 0.000 0.000 0.842 11 K CB 1.850 34.351 32.500 0.002 0.000 1.099 11 K HN 0.748 nan 8.250 nan 0.000 0.438 12 M N 4.446 123.867 119.600 -0.299 0.000 2.181 12 M HA 0.353 4.853 4.480 0.034 0.000 0.323 12 M C -2.565 173.472 176.300 -0.438 0.000 1.004 12 M CA -2.128 52.691 55.300 -0.801 0.000 0.941 12 M CB 1.707 33.741 32.600 -0.945 0.000 1.579 12 M HN 0.205 nan 8.290 nan 0.000 0.427 13 P HA 0.025 nan 4.420 nan 0.000 0.267 13 P C 0.578 177.922 177.300 0.074 0.000 1.205 13 P CA 0.076 63.166 63.100 -0.017 0.000 0.765 13 P CB 0.173 31.959 31.700 0.142 0.000 0.828 14 I N 0.869 121.497 120.570 0.097 0.000 2.676 14 I HA 0.012 4.203 4.170 0.034 0.000 0.259 14 I C 0.256 176.447 176.117 0.124 0.000 1.194 14 I CA 1.173 62.521 61.300 0.080 0.000 1.473 14 I CB -0.090 37.927 38.000 0.028 0.000 1.096 14 I HN 0.124 nan 8.210 nan 0.000 0.443 15 L N 2.748 124.093 121.223 0.202 0.000 2.289 15 L HA 0.668 5.029 4.340 0.034 0.000 0.285 15 L C 0.278 177.268 176.870 0.201 0.000 1.049 15 L CA 0.224 55.162 54.840 0.163 0.000 0.804 15 L CB 0.967 43.115 42.059 0.148 0.000 1.195 15 L HN 0.299 nan 8.230 nan 0.000 0.428 16 G N 3.216 112.020 108.800 0.007 0.000 2.680 16 G HA2 0.527 4.507 3.960 0.034 0.000 0.290 16 G HA3 0.527 4.507 3.960 0.034 0.000 0.290 16 G C -1.867 173.110 174.900 0.127 0.000 1.355 16 G CA -0.578 44.405 45.100 -0.194 0.000 0.903 16 G HN 0.390 nan 8.290 nan 0.000 0.474 17 L N 1.387 122.670 121.223 0.099 0.000 2.264 17 L HA 0.708 5.069 4.340 0.034 0.000 0.289 17 L C 0.836 177.711 176.870 0.009 0.000 1.044 17 L CA -0.221 54.619 54.840 0.000 0.000 0.807 17 L CB 0.879 42.791 42.059 -0.245 0.000 1.192 17 L HN 0.660 nan 8.230 nan 0.000 0.425 18 G N 1.956 110.781 108.800 0.043 0.000 2.503 18 G HA2 0.412 4.393 3.960 0.034 0.000 0.257 18 G HA3 0.412 4.393 3.960 0.034 0.000 0.257 18 G C 0.446 175.380 174.900 0.057 0.000 1.214 18 G CA 0.309 45.458 45.100 0.082 0.000 0.839 18 G HN 0.812 nan 8.290 nan 0.000 0.559 19 T N -2.771 111.847 114.554 0.106 0.000 3.087 19 T HA 0.055 4.425 4.350 0.034 0.000 0.283 19 T C 0.139 174.838 174.700 -0.001 0.000 0.956 19 T CA -0.508 61.643 62.100 0.084 0.000 0.894 19 T CB -0.073 68.894 68.868 0.165 0.000 1.160 19 T HN 0.450 nan 8.240 nan 0.000 0.532 20 W N 3.916 124.933 121.300 -0.472 0.000 2.308 20 W HA 0.444 5.127 4.660 0.039 0.000 0.324 20 W C 0.543 176.837 176.519 -0.375 0.000 1.387 20 W CA -0.431 56.392 57.345 -0.870 0.000 1.250 20 W CB 0.069 28.863 29.460 -1.111 0.000 1.257 20 W HN 0.436 nan 8.180 nan 0.000 0.554 21 K N 2.041 122.165 120.400 -0.460 0.000 3.548 21 K HA -0.185 4.155 4.320 0.034 0.000 0.296 21 K C 0.310 176.767 176.600 -0.239 0.000 1.324 21 K CA 1.046 57.051 56.287 -0.469 0.000 0.976 21 K CB -1.857 30.175 32.500 -0.780 0.000 1.294 21 K HN 0.365 nan 8.250 nan 0.000 0.464 22 S N 2.542 118.153 115.700 -0.147 0.000 2.465 22 S HA 0.194 4.685 4.470 0.034 0.000 0.280 22 S C -2.152 172.420 174.600 -0.046 0.000 1.232 22 S CA -0.774 57.374 58.200 -0.086 0.000 1.066 22 S CB 0.572 63.743 63.200 -0.047 0.000 0.929 22 S HN 0.002 nan 8.310 nan 0.000 0.494 23 P HA 0.148 nan 4.420 nan 0.000 0.269 23 P C -1.945 175.351 177.300 -0.006 0.000 1.209 23 P CA -1.269 61.815 63.100 -0.026 0.000 0.776 23 P CB 0.150 31.829 31.700 -0.034 0.000 0.876 24 P HA -0.077 nan 4.420 nan 0.000 0.220 24 P C 1.304 178.608 177.300 0.008 0.000 1.148 24 P CA 1.478 64.589 63.100 0.018 0.000 0.803 24 P CB -0.211 31.505 31.700 0.027 0.000 0.782 25 G N -0.887 107.913 108.800 0.001 0.000 2.920 25 G HA2 -0.119 3.862 3.960 0.034 0.000 0.208 25 G HA3 -0.119 3.862 3.960 0.034 0.000 0.208 25 G C 1.212 176.107 174.900 -0.009 0.000 1.159 25 G CA 0.212 45.310 45.100 -0.003 0.000 0.784 25 G HN 0.314 nan 8.290 nan 0.000 0.535 26 Q N -1.071 118.721 119.800 -0.014 0.000 2.288 26 Q HA 0.216 4.577 4.340 0.034 0.000 0.256 26 Q C 2.109 178.096 176.000 -0.023 0.000 0.835 26 Q CA -0.108 55.683 55.803 -0.021 0.000 0.958 26 Q CB 0.646 29.366 28.738 -0.030 0.000 1.125 26 Q HN 0.247 nan 8.270 nan 0.000 0.513 27 V N 0.804 120.709 119.914 -0.016 0.000 2.719 27 V HA -0.166 3.975 4.120 0.034 0.000 0.252 27 V C 1.787 177.871 176.094 -0.017 0.000 1.065 27 V CA 2.031 64.322 62.300 -0.016 0.000 1.086 27 V CB -0.090 31.734 31.823 0.003 0.000 0.700 27 V HN 0.378 nan 8.190 nan 0.000 0.467 28 T N -0.017 114.531 114.554 -0.010 0.000 2.708 28 T HA -0.231 4.140 4.350 0.034 0.000 0.266 28 T C 1.753 176.440 174.700 -0.021 0.000 1.037 28 T CA 1.988 64.081 62.100 -0.012 0.000 1.146 28 T CB -0.228 68.637 68.868 -0.006 0.000 0.865 28 T HN 0.724 nan 8.240 nan 0.000 0.435 29 E N 1.028 121.215 120.200 -0.023 0.000 2.110 29 E HA -0.129 4.242 4.350 0.034 0.000 0.193 29 E C 2.379 178.954 176.600 -0.042 0.000 0.988 29 E CA 1.012 57.396 56.400 -0.027 0.000 0.804 29 E CB -0.236 29.450 29.700 -0.023 0.000 0.745 29 E HN 0.464 nan 8.360 nan 0.000 0.458 30 A N 0.604 123.395 122.820 -0.050 0.000 1.908 30 A HA -0.149 4.192 4.320 0.034 0.000 0.218 30 A C 2.404 179.923 177.584 -0.107 0.000 1.181 30 A CA 1.614 53.605 52.037 -0.077 0.000 0.627 30 A CB -0.674 18.279 19.000 -0.077 0.000 0.818 30 A HN 0.241 nan 8.150 nan 0.000 0.445 31 V N -0.036 119.828 119.914 -0.083 0.000 2.453 31 V HA -0.233 3.907 4.120 0.034 0.000 0.247 31 V C 2.409 178.459 176.094 -0.074 0.000 1.048 31 V CA 2.207 64.454 62.300 -0.088 0.000 1.049 31 V CB -0.656 31.140 31.823 -0.046 0.000 0.672 31 V HN 0.534 nan 8.190 nan 0.000 0.457 32 K N -0.152 120.217 120.400 -0.051 0.000 2.032 32 K HA -0.157 4.184 4.320 0.034 0.000 0.209 32 K C 2.101 178.674 176.600 -0.045 0.000 1.048 32 K CA 1.556 57.819 56.287 -0.038 0.000 0.927 32 K CB -0.480 32.003 32.500 -0.027 0.000 0.712 32 K HN 0.310 nan 8.250 nan 0.000 0.441 33 V N 1.438 121.320 119.914 -0.054 0.000 2.287 33 V HA -0.294 3.846 4.120 0.034 0.000 0.248 33 V C 2.381 178.435 176.094 -0.066 0.000 1.053 33 V CA 2.084 64.354 62.300 -0.049 0.000 1.027 33 V CB -0.765 31.031 31.823 -0.045 0.000 0.646 33 V HN 0.398 nan 8.190 nan 0.000 0.447 34 A N -0.034 122.699 122.820 -0.145 0.000 1.873 34 A HA -0.235 4.106 4.320 0.034 0.000 0.218 34 A C 2.181 179.737 177.584 -0.047 0.000 1.193 34 A CA 2.293 54.184 52.037 -0.244 0.000 0.629 34 A CB -0.632 18.010 19.000 -0.597 0.000 0.826 34 A HN 0.516 nan 8.150 nan 0.000 0.447 35 I N -0.233 120.307 120.570 -0.049 0.000 2.226 35 I HA -0.235 3.955 4.170 0.034 0.000 0.245 35 I C 1.792 177.890 176.117 -0.033 0.000 1.100 35 I CA 1.473 62.764 61.300 -0.016 0.000 1.374 35 I CB -0.495 37.499 38.000 -0.009 0.000 1.057 35 I HN 0.254 nan 8.210 nan 0.000 0.413 36 D N 0.416 120.797 120.400 -0.032 0.000 2.178 36 D HA -0.132 4.528 4.640 0.034 0.000 0.201 36 D C 2.066 178.341 176.300 -0.042 0.000 0.980 36 D CA 1.529 55.512 54.000 -0.028 0.000 0.842 36 D CB -0.110 40.678 40.800 -0.018 0.000 0.948 36 D HN 0.376 nan 8.370 nan 0.000 0.472 37 V N -3.756 116.125 119.914 -0.056 0.000 3.649 37 V HA 0.543 4.684 4.120 0.034 0.000 0.275 37 V C 1.339 177.242 176.094 -0.318 0.000 1.281 37 V CA 0.871 63.118 62.300 -0.087 0.000 1.143 37 V CB 0.411 32.234 31.823 0.000 0.000 0.892 37 V HN 0.222 nan 8.190 nan 0.000 0.441 38 G N -1.288 107.280 108.800 -0.386 0.000 2.367 38 G HA2 -0.181 3.799 3.960 0.034 0.000 0.181 38 G HA3 -0.181 3.799 3.960 0.034 0.000 0.181 38 G C -0.236 174.262 174.900 -0.670 0.000 1.000 38 G CA -0.143 44.610 45.100 -0.578 0.000 0.693 38 G HN 0.473 nan 8.290 nan 0.000 0.480 39 Y N 1.209 121.073 120.300 -0.726 0.000 2.597 39 Y HA 0.504 5.074 4.550 0.034 0.000 0.336 39 Y C 1.810 177.685 175.900 -0.040 0.000 1.216 39 Y CA 0.280 58.225 58.100 -0.258 0.000 1.463 39 Y CB 0.635 39.025 38.460 -0.117 0.000 1.303 39 Y HN 0.006 nan 8.280 nan 0.000 0.576 40 R N 0.535 121.194 120.500 0.265 0.000 2.521 40 R HA 0.058 4.418 4.340 0.034 0.000 0.289 40 R C -0.522 175.975 176.300 0.329 0.000 0.936 40 R CA -0.022 56.215 56.100 0.229 0.000 1.089 40 R CB 0.176 30.586 30.300 0.184 0.000 1.348 40 R HN 0.764 nan 8.270 nan 0.000 0.536 41 H N 0.933 120.162 119.070 0.266 0.000 2.505 41 H HA 0.419 4.996 4.556 0.034 0.000 0.338 41 H C -0.910 174.572 175.328 0.256 0.000 1.057 41 H CA -0.635 55.584 56.048 0.285 0.000 1.202 41 H CB 1.100 31.009 29.762 0.245 0.000 1.466 41 H HN -0.198 nan 8.280 nan 0.000 0.499 42 I N 4.449 125.279 120.570 0.432 0.000 2.436 42 I HA 0.110 4.300 4.170 0.034 0.000 0.289 42 I C -0.414 175.877 176.117 0.290 0.000 1.010 42 I CA -0.607 60.828 61.300 0.225 0.000 1.098 42 I CB 1.459 39.542 38.000 0.138 0.000 1.266 42 I HN 0.736 nan 8.210 nan 0.000 0.434 43 D N 5.147 125.664 120.400 0.194 0.000 2.280 43 D HA 0.534 5.194 4.640 0.034 0.000 0.236 43 D C -0.847 175.590 176.300 0.229 0.000 1.082 43 D CA 0.116 54.256 54.000 0.232 0.000 0.834 43 D CB 0.985 41.909 40.800 0.206 0.000 1.100 43 D HN 0.518 nan 8.370 nan 0.000 0.486 44 C N 2.792 122.201 119.300 0.182 0.000 2.913 44 C HA 1.044 5.525 4.460 0.034 0.000 0.322 44 C C -0.385 174.561 174.990 -0.074 0.000 1.292 44 C CA -0.591 58.519 59.018 0.152 0.000 1.649 44 C CB 1.007 28.809 27.740 0.103 0.000 2.139 44 C HN 0.797 nan 8.230 nan 0.000 0.475 45 A N -0.791 121.863 122.820 -0.278 0.000 2.594 45 A HA 0.583 4.924 4.320 0.034 0.000 0.296 45 A C -0.060 177.365 177.584 -0.265 0.000 1.061 45 A CA -0.253 51.492 52.037 -0.486 0.000 0.689 45 A CB 0.225 18.529 19.000 -1.160 0.000 1.280 45 A HN 1.072 nan 8.150 nan 0.000 0.406 46 H N 1.417 120.388 119.070 -0.165 0.000 2.352 46 H HA -0.120 4.457 4.556 0.035 0.000 0.299 46 H C 1.620 176.814 175.328 -0.222 0.000 1.097 46 H CA 3.129 59.113 56.048 -0.106 0.000 1.311 46 H CB 0.292 30.025 29.762 -0.049 0.000 1.377 46 H HN 0.463 nan 8.280 nan 0.000 0.504 47 V N 0.186 119.780 119.914 -0.533 0.000 2.913 47 V HA -0.214 3.927 4.120 0.034 0.000 0.260 47 V C 1.283 177.210 176.094 -0.280 0.000 1.098 47 V CA 1.374 63.103 62.300 -0.953 0.000 1.121 47 V CB -0.782 30.142 31.823 -1.498 0.000 0.714 47 V HN 0.518 nan 8.190 nan 0.000 0.487 48 Y N 0.313 120.541 120.300 -0.120 0.000 2.571 48 Y HA 0.063 4.635 4.550 0.036 0.000 0.294 48 Y C 1.838 177.773 175.900 0.058 0.000 1.141 48 Y CA -0.006 58.131 58.100 0.062 0.000 1.308 48 Y CB -0.893 37.659 38.460 0.152 0.000 1.002 48 Y HN 0.480 nan 8.280 nan 0.000 0.551 49 Q N -0.109 119.758 119.800 0.113 0.000 2.489 49 Q HA -0.252 4.108 4.340 0.034 0.000 0.259 49 Q C -0.121 175.940 176.000 0.101 0.000 0.934 49 Q CA 0.820 56.675 55.803 0.086 0.000 1.131 49 Q CB -2.012 26.805 28.738 0.131 0.000 1.472 49 Q HN 0.677 nan 8.270 nan 0.000 0.560 50 N N -1.779 116.996 118.700 0.124 0.000 2.240 50 N HA 0.100 4.861 4.740 0.034 0.000 0.240 50 N C 0.493 176.061 175.510 0.097 0.000 1.277 50 N CA -0.072 53.041 53.050 0.106 0.000 0.873 50 N CB 0.319 38.873 38.487 0.112 0.000 1.222 50 N HN 0.197 nan 8.380 nan 0.000 0.507 51 E N 0.442 120.699 120.200 0.096 0.000 2.150 51 E HA -0.165 4.206 4.350 0.034 0.000 0.193 51 E C 0.991 177.627 176.600 0.060 0.000 0.985 51 E CA 0.822 57.272 56.400 0.083 0.000 0.814 51 E CB -0.041 29.712 29.700 0.090 0.000 0.752 51 E HN 0.349 nan 8.360 nan 0.000 0.466 52 N N 1.289 120.024 118.700 0.059 0.000 2.069 52 N HA -0.199 4.562 4.740 0.034 0.000 0.191 52 N C 1.467 176.995 175.510 0.031 0.000 1.031 52 N CA 1.529 54.604 53.050 0.042 0.000 0.852 52 N CB 0.070 38.583 38.487 0.044 0.000 1.018 52 N HN 0.064 nan 8.380 nan 0.000 0.423 53 E N -0.653 119.568 120.200 0.035 0.000 2.107 53 E HA -0.026 4.345 4.350 0.034 0.000 0.191 53 E C 2.084 178.697 176.600 0.021 0.000 0.982 53 E CA 0.589 57.004 56.400 0.025 0.000 0.809 53 E CB -0.212 29.504 29.700 0.027 0.000 0.756 53 E HN 0.107 nan 8.360 nan 0.000 0.459 54 V N 0.725 120.659 119.914 0.032 0.000 2.287 54 V HA -0.248 3.893 4.120 0.034 0.000 0.248 54 V C 2.277 178.379 176.094 0.013 0.000 1.053 54 V CA 2.120 64.436 62.300 0.027 0.000 1.027 54 V CB -1.140 30.713 31.823 0.050 0.000 0.646 54 V HN 0.462 nan 8.190 nan 0.000 0.447 55 G N -0.436 108.371 108.800 0.012 0.000 2.422 55 G HA2 -0.205 3.775 3.960 0.034 0.000 0.218 55 G HA3 -0.205 3.775 3.960 0.034 0.000 0.218 55 G C 1.667 176.563 174.900 -0.006 0.000 1.146 55 G CA 1.157 46.255 45.100 -0.003 0.000 0.769 55 G HN 0.386 nan 8.290 nan 0.000 0.547 56 V N 1.522 121.436 119.914 -0.000 0.000 2.332 56 V HA -0.190 3.950 4.120 0.034 0.000 0.248 56 V C 3.318 179.408 176.094 -0.007 0.000 1.055 56 V CA 2.131 64.429 62.300 -0.003 0.000 1.038 56 V CB -0.886 30.937 31.823 0.001 0.000 0.651 56 V HN 0.493 nan 8.190 nan 0.000 0.450 57 A N -0.099 122.717 122.820 -0.007 0.000 1.877 57 A HA -0.171 4.169 4.320 0.034 0.000 0.216 57 A C 2.176 179.752 177.584 -0.013 0.000 1.186 57 A CA 1.969 53.999 52.037 -0.011 0.000 0.620 57 A CB -0.550 18.442 19.000 -0.014 0.000 0.822 57 A HN 0.498 nan 8.150 nan 0.000 0.443 58 I N -0.496 120.067 120.570 -0.013 0.000 2.163 58 I HA -0.305 3.886 4.170 0.034 0.000 0.243 58 I C 2.717 178.822 176.117 -0.021 0.000 1.085 58 I CA 1.370 62.660 61.300 -0.017 0.000 1.347 58 I CB -0.389 37.596 38.000 -0.024 0.000 1.044 58 I HN 0.298 nan 8.210 nan 0.000 0.408 59 Q N 0.282 120.069 119.800 -0.022 0.000 2.084 59 Q HA -0.242 4.119 4.340 0.034 0.000 0.202 59 Q C 2.049 178.040 176.000 -0.016 0.000 0.978 59 Q CA 1.478 57.268 55.803 -0.022 0.000 0.844 59 Q CB -0.433 28.293 28.738 -0.020 0.000 0.898 59 Q HN 0.422 nan 8.270 nan 0.000 0.426 60 E N 0.756 120.949 120.200 -0.013 0.000 2.077 60 E HA -0.133 4.238 4.350 0.034 0.000 0.193 60 E C 1.607 178.201 176.600 -0.010 0.000 0.989 60 E CA 1.163 57.557 56.400 -0.010 0.000 0.800 60 E CB 0.121 29.815 29.700 -0.009 0.000 0.746 60 E HN 0.038 nan 8.360 nan 0.000 0.452 61 K N 0.010 120.403 120.400 -0.010 0.000 2.148 61 K HA -0.032 4.309 4.320 0.034 0.000 0.204 61 K C 2.243 178.839 176.600 -0.007 0.000 1.050 61 K CA 0.669 56.951 56.287 -0.008 0.000 0.942 61 K CB -0.323 32.172 32.500 -0.008 0.000 0.724 61 K HN 0.271 nan 8.250 nan 0.000 0.446 62 L N 0.350 121.567 121.223 -0.010 0.000 2.056 62 L HA -0.102 4.258 4.340 0.034 0.000 0.207 62 L C 2.811 179.676 176.870 -0.007 0.000 1.078 62 L CA 1.161 55.996 54.840 -0.009 0.000 0.749 62 L CB -0.388 41.661 42.059 -0.017 0.000 0.901 62 L HN 0.157 nan 8.230 nan 0.000 0.433 63 R N 0.575 121.070 120.500 -0.008 0.000 2.081 63 R HA -0.159 4.201 4.340 0.034 0.000 0.235 63 R C 1.811 178.108 176.300 -0.005 0.000 1.131 63 R CA 1.469 57.565 56.100 -0.007 0.000 0.960 63 R CB -0.024 30.272 30.300 -0.007 0.000 0.856 63 R HN 0.425 nan 8.270 nan 0.000 0.436 64 E N 0.274 120.471 120.200 -0.005 0.000 2.502 64 E HA -0.072 4.299 4.350 0.034 0.000 0.194 64 E C -0.230 176.369 176.600 -0.002 0.000 1.062 64 E CA 0.105 56.504 56.400 -0.003 0.000 0.867 64 E CB 0.339 30.036 29.700 -0.004 0.000 0.888 64 E HN 0.333 nan 8.360 nan 0.000 0.510 65 Q N -0.929 118.870 119.800 -0.002 0.000 2.493 65 Q HA -0.170 4.191 4.340 0.034 0.000 0.278 65 Q C 0.924 176.925 176.000 0.001 0.000 1.198 65 Q CA 0.181 55.984 55.803 0.001 0.000 0.880 65 Q CB -2.061 26.678 28.738 0.001 0.000 1.260 65 Q HN 0.173 nan 8.270 nan 0.000 0.470 66 V N -1.108 118.806 119.914 -0.000 0.000 2.427 66 V HA -0.031 4.110 4.120 0.034 0.000 0.248 66 V C 0.930 177.026 176.094 0.003 0.000 1.051 66 V CA 1.768 64.067 62.300 -0.000 0.000 1.048 66 V CB 0.638 32.459 31.823 -0.003 0.000 0.666 66 V HN 0.368 nan 8.190 nan 0.000 0.456 67 V N -0.657 119.261 119.914 0.006 0.000 3.012 67 V HA 0.426 4.566 4.120 0.034 0.000 0.307 67 V C -1.015 175.087 176.094 0.013 0.000 1.166 67 V CA -1.103 61.204 62.300 0.013 0.000 0.974 67 V CB 2.500 34.333 31.823 0.017 0.000 1.040 67 V HN 0.290 nan 8.190 nan 0.000 0.428 68 K N 2.676 123.088 120.400 0.020 0.000 2.118 68 K HA 0.420 4.761 4.320 0.034 0.000 0.264 68 K C 0.754 177.371 176.600 0.028 0.000 1.000 68 K CA -0.607 55.693 56.287 0.022 0.000 0.929 68 K CB 1.217 33.733 32.500 0.026 0.000 1.021 68 K HN 0.622 nan 8.250 nan 0.000 0.463 69 R N 2.418 122.933 120.500 0.025 0.000 2.091 69 R HA -0.201 4.160 4.340 0.034 0.000 0.238 69 R C 1.789 178.131 176.300 0.070 0.000 1.136 69 R CA 2.235 58.347 56.100 0.021 0.000 0.959 69 R CB -0.269 30.040 30.300 0.015 0.000 0.856 69 R HN 0.833 nan 8.270 nan 0.000 0.437 70 E N 0.176 120.431 120.200 0.092 0.000 2.265 70 E HA -0.224 4.147 4.350 0.034 0.000 0.196 70 E C 1.004 177.663 176.600 0.098 0.000 0.996 70 E CA 1.576 58.041 56.400 0.108 0.000 0.832 70 E CB -0.173 29.569 29.700 0.071 0.000 0.756 70 E HN 0.597 nan 8.360 nan 0.000 0.491 71 E N 0.457 120.705 120.200 0.080 0.000 2.442 71 E HA 0.146 4.517 4.350 0.034 0.000 0.195 71 E C 0.377 177.045 176.600 0.114 0.000 1.030 71 E CA -0.080 56.371 56.400 0.085 0.000 0.869 71 E CB 0.280 30.015 29.700 0.059 0.000 0.857 71 E HN 0.267 nan 8.360 nan 0.000 0.505 72 L N 0.577 121.861 121.223 0.102 0.000 2.379 72 L HA 0.345 4.706 4.340 0.034 0.000 0.269 72 L C -0.552 176.412 176.870 0.156 0.000 1.084 72 L CA -0.698 54.215 54.840 0.122 0.000 0.802 72 L CB 0.831 42.920 42.059 0.050 0.000 1.175 72 L HN -0.035 nan 8.230 nan 0.000 0.448 73 F N 3.787 123.773 119.950 0.060 0.000 2.532 73 F HA 0.464 5.012 4.527 0.034 0.000 0.365 73 F C -0.629 175.198 175.800 0.044 0.000 1.112 73 F CA -0.642 57.370 58.000 0.021 0.000 1.082 73 F CB 0.659 39.633 39.000 -0.045 0.000 1.319 73 F HN 0.074 nan 8.300 nan 0.000 0.457 74 I N 6.603 127.093 120.570 -0.133 0.000 2.354 74 I HA 0.407 4.597 4.170 0.034 0.000 0.292 74 I C -0.441 175.639 176.117 -0.062 0.000 0.989 74 I CA -0.933 60.353 61.300 -0.022 0.000 1.188 74 I CB 1.236 39.183 38.000 -0.088 0.000 1.342 74 I HN 0.111 nan 8.210 nan 0.000 0.457 75 V N 5.254 125.235 119.914 0.112 0.000 2.513 75 V HA 0.650 4.790 4.120 0.034 0.000 0.299 75 V C 0.174 176.335 176.094 0.111 0.000 1.035 75 V CA -0.327 62.049 62.300 0.126 0.000 0.889 75 V CB 1.863 33.837 31.823 0.252 0.000 0.988 75 V HN 0.908 nan 8.190 nan 0.000 0.440 76 S N 3.569 119.347 115.700 0.129 0.000 2.806 76 S HA 0.782 5.273 4.470 0.034 0.000 0.306 76 S C -1.470 173.167 174.600 0.063 0.000 1.167 76 S CA -0.818 57.454 58.200 0.120 0.000 0.847 76 S CB 2.053 65.350 63.200 0.162 0.000 1.216 76 S HN 0.723 nan 8.310 nan 0.000 0.532 77 K N 1.031 121.392 120.400 -0.065 0.000 2.501 77 K HA 0.441 4.781 4.320 0.034 0.000 0.252 77 K C -1.731 174.725 176.600 -0.239 0.000 0.934 77 K CA -0.773 55.310 56.287 -0.338 0.000 0.797 77 K CB 1.934 34.158 32.500 -0.460 0.000 1.270 77 K HN 0.428 nan 8.250 nan 0.000 0.431 78 L N 3.465 124.384 121.223 -0.506 0.000 2.369 78 L HA 0.219 4.580 4.340 0.034 0.000 0.279 78 L C -0.263 176.707 176.870 0.166 0.000 1.108 78 L CA 0.012 54.753 54.840 -0.165 0.000 0.852 78 L CB 0.194 42.062 42.059 -0.317 0.000 1.169 78 L HN 0.643 nan 8.230 nan 0.000 0.452 79 W N 5.796 127.183 121.300 0.145 0.000 2.129 79 W HA 0.097 4.784 4.660 0.046 0.000 0.349 79 W C 0.798 177.380 176.519 0.105 0.000 1.279 79 W CA -0.889 56.525 57.345 0.115 0.000 1.306 79 W CB 1.339 30.846 29.460 0.077 0.000 1.140 79 W HN 0.654 nan 8.180 nan 0.000 0.613 80 C N 1.256 119.495 119.300 -1.768 0.000 2.419 80 C HA -0.195 4.286 4.460 0.034 0.000 0.281 80 C C 2.496 176.865 174.990 -1.036 0.000 1.336 80 C CA 1.822 59.806 59.018 -1.723 0.000 1.770 80 C CB -1.780 24.219 27.740 -2.901 0.000 1.929 80 C HN 0.737 nan 8.230 nan 0.000 0.509 81 T N -3.269 110.926 114.554 -0.599 0.000 3.194 81 T HA 0.010 4.380 4.350 0.034 0.000 0.251 81 T C 0.518 174.967 174.700 -0.419 0.000 1.132 81 T CA 0.709 62.614 62.100 -0.325 0.000 1.028 81 T CB -0.557 68.231 68.868 -0.133 0.000 0.976 81 T HN 0.634 nan 8.240 nan 0.000 0.535 82 Y N -0.551 119.778 120.300 0.049 0.000 2.706 82 Y HA 0.421 4.991 4.550 0.034 0.000 0.255 82 Y C 1.769 177.764 175.900 0.158 0.000 1.163 82 Y CA -1.299 56.870 58.100 0.115 0.000 1.174 82 Y CB -0.281 38.255 38.460 0.126 0.000 1.200 82 Y HN 0.403 nan 8.280 nan 0.000 0.544 83 H N -0.360 118.723 119.070 0.021 0.000 2.495 83 H HA -0.015 4.553 4.556 0.021 0.000 0.287 83 H C 0.361 175.716 175.328 0.045 0.000 1.033 83 H CA 0.157 56.215 56.048 0.017 0.000 1.307 83 H CB 0.520 30.260 29.762 -0.036 0.000 1.401 83 H HN 0.275 nan 8.280 nan 0.000 0.555 84 E N 1.265 121.566 120.200 0.169 0.000 2.436 84 E HA -0.081 4.290 4.350 0.034 0.000 0.262 84 E C 1.335 177.991 176.600 0.093 0.000 1.063 84 E CA 0.100 56.567 56.400 0.112 0.000 0.944 84 E CB 0.711 30.464 29.700 0.089 0.000 0.950 84 E HN 0.199 nan 8.360 nan 0.000 0.444 85 K N 1.594 122.034 120.400 0.067 0.000 2.077 85 K HA -0.213 4.128 4.320 0.034 0.000 0.213 85 K C 1.534 178.163 176.600 0.048 0.000 1.051 85 K CA 1.893 58.209 56.287 0.048 0.000 0.929 85 K CB -0.374 32.148 32.500 0.037 0.000 0.715 85 K HN 0.631 nan 8.250 nan 0.000 0.451 86 G N -0.035 108.798 108.800 0.055 0.000 2.920 86 G HA2 0.033 4.014 3.960 0.034 0.000 0.208 86 G HA3 0.033 4.014 3.960 0.034 0.000 0.208 86 G C 1.143 176.085 174.900 0.071 0.000 1.159 86 G CA -0.033 45.098 45.100 0.052 0.000 0.784 86 G HN 0.239 nan 8.290 nan 0.000 0.535 87 L N -0.283 121.001 121.223 0.103 0.000 2.672 87 L HA 0.162 4.523 4.340 0.034 0.000 0.236 87 L C 2.437 179.391 176.870 0.140 0.000 1.092 87 L CA -0.079 54.854 54.840 0.156 0.000 0.887 87 L CB 0.345 42.553 42.059 0.248 0.000 1.168 87 L HN -0.003 nan 8.230 nan 0.000 0.502 88 V N 0.697 120.673 119.914 0.103 0.000 2.295 88 V HA -0.305 3.835 4.120 0.034 0.000 0.246 88 V C 2.571 178.685 176.094 0.032 0.000 1.049 88 V CA 1.983 64.333 62.300 0.084 0.000 1.024 88 V CB -0.397 31.461 31.823 0.057 0.000 0.648 88 V HN 0.417 nan 8.190 nan 0.000 0.447 89 K N 0.137 120.538 120.400 0.003 0.000 2.026 89 K HA -0.156 4.185 4.320 0.034 0.000 0.208 89 K C 2.158 178.719 176.600 -0.064 0.000 1.048 89 K CA 1.695 57.958 56.287 -0.041 0.000 0.929 89 K CB -0.621 31.859 32.500 -0.035 0.000 0.713 89 K HN 0.498 nan 8.250 nan 0.000 0.439 90 G N 0.253 109.030 108.800 -0.038 0.000 2.422 90 G HA2 -0.236 3.745 3.960 0.034 0.000 0.218 90 G HA3 -0.236 3.745 3.960 0.034 0.000 0.218 90 G C 1.534 176.352 174.900 -0.137 0.000 1.146 90 G CA 0.879 45.944 45.100 -0.058 0.000 0.769 90 G HN 0.440 nan 8.290 nan 0.000 0.547 91 A N -0.011 122.697 122.820 -0.186 0.000 1.877 91 A HA -0.127 4.214 4.320 0.034 0.000 0.216 91 A C 2.595 180.025 177.584 -0.256 0.000 1.186 91 A CA 1.818 53.616 52.037 -0.399 0.000 0.620 91 A CB -1.247 17.453 19.000 -0.501 0.000 0.822 91 A HN 0.500 nan 8.150 nan 0.000 0.443 92 C N -0.552 118.636 119.300 -0.186 0.000 2.432 92 C HA -0.141 4.340 4.460 0.034 0.000 0.277 92 C C 2.813 177.623 174.990 -0.300 0.000 1.249 92 C CA 1.651 60.435 59.018 -0.389 0.000 1.725 92 C CB -1.476 25.957 27.740 -0.512 0.000 2.028 92 C HN 0.693 nan 8.230 nan 0.000 0.477 93 Q N 0.165 119.842 119.800 -0.205 0.000 2.170 93 Q HA -0.204 4.157 4.340 0.034 0.000 0.203 93 Q C 2.184 178.106 176.000 -0.129 0.000 0.976 93 Q CA 1.757 57.469 55.803 -0.151 0.000 0.858 93 Q CB -0.167 28.508 28.738 -0.105 0.000 0.907 93 Q HN 0.575 nan 8.270 nan 0.000 0.433 94 K N 0.472 120.785 120.400 -0.145 0.000 2.026 94 K HA -0.105 4.235 4.320 0.034 0.000 0.208 94 K C 1.937 178.488 176.600 -0.083 0.000 1.048 94 K CA 1.855 58.074 56.287 -0.113 0.000 0.929 94 K CB -0.614 31.784 32.500 -0.171 0.000 0.713 94 K HN 0.013 nan 8.250 nan 0.000 0.439 95 T N 1.350 115.834 114.554 -0.117 0.000 2.684 95 T HA -0.084 4.287 4.350 0.034 0.000 0.267 95 T C 1.692 176.345 174.700 -0.078 0.000 1.036 95 T CA 1.600 63.667 62.100 -0.055 0.000 1.148 95 T CB -0.235 68.605 68.868 -0.046 0.000 0.863 95 T HN 0.139 nan 8.240 nan 0.000 0.436 96 L N 0.658 121.801 121.223 -0.133 0.000 2.042 96 L HA -0.133 4.228 4.340 0.034 0.000 0.210 96 L C 2.867 179.687 176.870 -0.083 0.000 1.076 96 L CA 1.121 55.886 54.840 -0.126 0.000 0.749 96 L CB -0.560 41.412 42.059 -0.145 0.000 0.893 96 L HN 0.235 nan 8.230 nan 0.000 0.432 97 S N -0.514 115.147 115.700 -0.066 0.000 2.368 97 S HA -0.180 4.311 4.470 0.034 0.000 0.225 97 S C 1.540 176.127 174.600 -0.021 0.000 1.030 97 S CA 1.348 59.525 58.200 -0.040 0.000 0.999 97 S CB -0.265 62.916 63.200 -0.031 0.000 0.844 97 S HN 0.429 nan 8.310 nan 0.000 0.459 98 D N 1.499 121.895 120.400 -0.006 0.000 2.117 98 D HA -0.005 4.656 4.640 0.034 0.000 0.197 98 D C 1.737 178.039 176.300 0.004 0.000 0.987 98 D CA 0.807 54.818 54.000 0.017 0.000 0.829 98 D CB -0.312 40.521 40.800 0.055 0.000 0.961 98 D HN 0.306 nan 8.370 nan 0.000 0.460 99 L N -0.112 121.102 121.223 -0.015 0.000 2.465 99 L HA 0.017 4.378 4.340 0.034 0.000 0.224 99 L C 0.599 177.440 176.870 -0.047 0.000 1.145 99 L CA 0.365 55.188 54.840 -0.029 0.000 0.834 99 L CB -0.247 41.784 42.059 -0.045 0.000 0.944 99 L HN 0.003 nan 8.230 nan 0.000 0.451 100 K N 0.078 120.449 120.400 -0.049 0.000 3.192 100 K HA -0.164 4.176 4.320 0.034 0.000 0.278 100 K C -0.442 176.112 176.600 -0.076 0.000 1.164 100 K CA 0.361 56.618 56.287 -0.051 0.000 0.816 100 K CB -1.763 30.716 32.500 -0.035 0.000 1.256 100 K HN 0.247 nan 8.250 nan 0.000 0.497 101 L N -0.060 121.098 121.223 -0.108 0.000 2.334 101 L HA 0.275 4.636 4.340 0.034 0.000 0.270 101 L C 1.245 178.033 176.870 -0.135 0.000 1.018 101 L CA -0.825 53.917 54.840 -0.164 0.000 0.811 101 L CB 1.049 42.962 42.059 -0.242 0.000 1.271 101 L HN 0.009 nan 8.230 nan 0.000 0.443 102 D N -0.148 120.171 120.400 -0.136 0.000 2.301 102 D HA 0.030 4.691 4.640 0.034 0.000 0.206 102 D C -0.473 175.838 176.300 0.019 0.000 0.979 102 D CA 1.142 55.122 54.000 -0.032 0.000 0.874 102 D CB 0.445 41.271 40.800 0.043 0.000 0.968 102 D HN 0.434 nan 8.370 nan 0.000 0.510 103 Y N -1.377 118.852 120.300 -0.118 0.000 2.609 103 Y HA 0.560 5.130 4.550 0.033 0.000 0.336 103 Y C -1.459 174.341 175.900 -0.168 0.000 1.129 103 Y CA -1.385 56.625 58.100 -0.150 0.000 1.040 103 Y CB 0.733 39.107 38.460 -0.143 0.000 1.310 103 Y HN -0.358 nan 8.280 nan 0.000 0.460 104 L N 2.741 123.910 121.223 -0.090 0.000 2.334 104 L HA 0.363 4.724 4.340 0.034 0.000 0.275 104 L C 0.435 177.266 176.870 -0.065 0.000 1.036 104 L CA -0.625 54.116 54.840 -0.165 0.000 0.807 104 L CB 1.344 43.307 42.059 -0.161 0.000 1.231 104 L HN 0.828 nan 8.230 nan 0.000 0.438 105 D N 1.352 121.588 120.400 -0.274 0.000 2.183 105 D HA 0.002 4.663 4.640 0.034 0.000 0.203 105 D C -0.033 176.010 176.300 -0.428 0.000 0.969 105 D CA 1.404 55.097 54.000 -0.512 0.000 0.842 105 D CB 0.602 40.568 40.800 -1.389 0.000 0.957 105 D HN 0.087 nan 8.370 nan 0.000 0.484 106 L N -0.229 120.843 121.223 -0.251 0.000 2.526 106 L HA 0.323 4.684 4.340 0.034 0.000 0.263 106 L C -2.097 174.828 176.870 0.091 0.000 0.943 106 L CA -0.889 53.938 54.840 -0.021 0.000 0.859 106 L CB 2.141 44.275 42.059 0.126 0.000 1.313 106 L HN -0.231 nan 8.230 nan 0.000 0.406 107 Y N 5.021 125.277 120.300 -0.072 0.000 2.361 107 Y HA 0.749 5.319 4.550 0.033 0.000 0.337 107 Y C -1.490 174.375 175.900 -0.058 0.000 0.965 107 Y CA -1.006 57.047 58.100 -0.077 0.000 1.091 107 Y CB 1.538 39.936 38.460 -0.104 0.000 1.182 107 Y HN 0.582 nan 8.280 nan 0.000 0.450 108 L N 6.564 127.606 121.223 -0.302 0.000 2.334 108 L HA 0.532 4.893 4.340 0.034 0.000 0.273 108 L C -0.366 176.281 176.870 -0.372 0.000 1.013 108 L CA -1.096 53.590 54.840 -0.256 0.000 0.816 108 L CB 2.000 43.942 42.059 -0.195 0.000 1.278 108 L HN 0.530 nan 8.230 nan 0.000 0.431 109 I N 1.803 122.248 120.570 -0.208 0.000 2.494 109 I HA -0.064 4.127 4.170 0.034 0.000 0.289 109 I C 1.313 177.429 176.117 -0.002 0.000 1.106 109 I CA 0.212 61.444 61.300 -0.113 0.000 1.369 109 I CB 0.394 38.405 38.000 0.019 0.000 1.410 109 I HN 0.719 nan 8.210 nan 0.000 0.523 110 H N 5.839 124.857 119.070 -0.086 0.000 2.321 110 H HA -0.066 4.510 4.556 0.033 0.000 0.300 110 H C -0.270 174.886 175.328 -0.286 0.000 1.087 110 H CA 1.228 57.212 56.048 -0.107 0.000 1.319 110 H CB 0.429 30.247 29.762 0.092 0.000 1.379 110 H HN 0.536 nan 8.280 nan 0.000 0.501 111 W N -1.314 120.018 121.300 0.054 0.000 3.033 111 W HA 0.277 4.954 4.660 0.029 0.000 0.336 111 W C -1.905 174.568 176.519 -0.077 0.000 1.173 111 W CA -2.164 55.130 57.345 -0.085 0.000 1.185 111 W CB 1.328 30.556 29.460 -0.386 0.000 1.425 111 W HN -0.134 nan 8.180 nan 0.000 0.536 112 P HA -0.000 nan 4.420 nan 0.000 0.245 112 P C 0.279 177.430 177.300 -0.249 0.000 1.212 112 P CA 0.596 63.450 63.100 -0.410 0.000 0.774 112 P CB 0.007 31.077 31.700 -1.050 0.000 0.999 113 T N -2.212 112.125 114.554 -0.363 0.000 2.749 113 T HA 0.611 4.981 4.350 0.034 0.000 0.287 113 T C 0.588 174.764 174.700 -0.874 0.000 0.970 113 T CA -0.760 60.907 62.100 -0.721 0.000 0.980 113 T CB 1.653 69.963 68.868 -0.929 0.000 0.924 113 T HN -0.016 nan 8.240 nan 0.000 0.456 114 G N 2.642 111.133 108.800 -0.514 0.000 2.395 114 G HA2 0.567 4.547 3.960 0.034 0.000 0.283 114 G HA3 0.567 4.547 3.960 0.034 0.000 0.283 114 G C -0.990 173.873 174.900 -0.063 0.000 1.178 114 G CA -0.562 44.153 45.100 -0.642 0.000 0.837 114 G HN 0.573 nan 8.290 nan 0.000 0.518 115 F N -0.056 119.701 119.950 -0.321 0.000 2.556 115 F HA 0.498 5.041 4.527 0.027 0.000 0.327 115 F C 0.685 176.412 175.800 -0.121 0.000 1.059 115 F CA -2.140 55.760 58.000 -0.168 0.000 0.953 115 F CB 1.783 40.651 39.000 -0.221 0.000 1.227 115 F HN 0.377 nan 8.300 nan 0.000 0.478 116 K N 4.302 124.784 120.400 0.137 0.000 2.491 116 K HA 0.049 4.390 4.320 0.034 0.000 0.279 116 K C -2.459 174.163 176.600 0.037 0.000 1.026 116 K CA -0.938 55.384 56.287 0.059 0.000 1.070 116 K CB 0.165 32.687 32.500 0.036 0.000 0.887 116 K HN 0.230 nan 8.250 nan 0.000 0.481 117 P HA 0.218 nan 4.420 nan 0.000 0.274 117 P C -0.175 177.118 177.300 -0.012 0.000 1.231 117 P CA -0.096 62.976 63.100 -0.046 0.000 0.790 117 P CB 1.292 32.972 31.700 -0.034 0.000 0.951 118 G N 1.066 109.853 108.800 -0.021 0.000 2.343 118 G HA2 0.004 3.984 3.960 0.034 0.000 0.289 118 G HA3 0.004 3.984 3.960 0.034 0.000 0.289 118 G C 0.197 175.115 174.900 0.030 0.000 1.295 118 G CA -0.555 44.554 45.100 0.016 0.000 0.869 118 G HN 0.290 nan 8.290 nan 0.000 0.522 119 K N -0.012 120.402 120.400 0.023 0.000 2.103 119 K HA 0.043 4.383 4.320 0.034 0.000 0.204 119 K C 0.719 177.272 176.600 -0.078 0.000 1.052 119 K CA 0.869 57.152 56.287 -0.006 0.000 0.945 119 K CB 0.029 32.516 32.500 -0.021 0.000 0.722 119 K HN 0.488 nan 8.250 nan 0.000 0.443 120 E N 0.445 120.634 120.200 -0.019 0.000 2.316 120 E HA 0.004 4.375 4.350 0.034 0.000 0.275 120 E C 0.181 176.890 176.600 0.181 0.000 1.029 120 E CA -0.426 55.974 56.400 0.001 0.000 0.871 120 E CB 0.488 30.226 29.700 0.063 0.000 1.022 120 E HN 0.028 nan 8.360 nan 0.000 0.418 121 F N 1.292 121.350 119.950 0.180 0.000 2.325 121 F HA 0.009 4.555 4.527 0.031 0.000 0.299 121 F C 0.726 176.676 175.800 0.250 0.000 1.090 121 F CA 0.559 58.690 58.000 0.218 0.000 1.392 121 F CB 0.011 38.968 39.000 -0.071 0.000 1.053 121 F HN 0.347 nan 8.300 nan 0.000 0.521 122 F N 1.601 121.809 119.950 0.430 0.000 2.550 122 F HA 0.341 4.891 4.527 0.039 0.000 0.348 122 F C -2.331 173.483 175.800 0.024 0.000 1.219 122 F CA -2.792 55.325 58.000 0.195 0.000 1.203 122 F CB 0.304 39.378 39.000 0.123 0.000 1.436 122 F HN -0.281 nan 8.300 nan 0.000 0.541 123 P HA 0.160 nan 4.420 nan 0.000 0.271 123 P C -0.656 176.627 177.300 -0.029 0.000 1.226 123 P CA 0.263 63.387 63.100 0.040 0.000 0.765 123 P CB 1.417 33.137 31.700 0.033 0.000 0.835 124 L N 2.815 124.031 121.223 -0.013 0.000 2.342 124 L HA 0.399 4.759 4.340 0.034 0.000 0.271 124 L C 0.876 177.726 176.870 -0.034 0.000 1.008 124 L CA -1.096 53.720 54.840 -0.039 0.000 0.818 124 L CB 1.565 43.607 42.059 -0.028 0.000 1.296 124 L HN 0.354 nan 8.230 nan 0.000 0.427 125 D N -0.107 120.266 120.400 -0.045 0.000 2.433 125 D HA 0.033 4.693 4.640 0.034 0.000 0.255 125 D C 0.551 176.833 176.300 -0.030 0.000 1.226 125 D CA -0.416 53.563 54.000 -0.035 0.000 1.015 125 D CB 0.715 41.492 40.800 -0.040 0.000 1.091 125 D HN 0.320 nan 8.370 nan 0.000 0.527 126 E N -0.921 119.265 120.200 -0.025 0.000 2.409 126 E HA -0.092 4.278 4.350 0.034 0.000 0.198 126 E C 1.343 177.929 176.600 -0.024 0.000 1.024 126 E CA 0.748 57.135 56.400 -0.021 0.000 0.861 126 E CB -0.306 29.383 29.700 -0.017 0.000 0.788 126 E HN 0.543 nan 8.360 nan 0.000 0.521 127 S N -1.467 114.215 115.700 -0.030 0.000 2.557 127 S HA 0.291 4.781 4.470 0.034 0.000 0.223 127 S C 1.387 175.963 174.600 -0.040 0.000 0.969 127 S CA 0.565 58.746 58.200 -0.032 0.000 0.927 127 S CB 0.489 63.670 63.200 -0.033 0.000 0.806 127 S HN 0.212 nan 8.310 nan 0.000 0.489 128 G N 1.058 109.832 108.800 -0.044 0.000 2.175 128 G HA2 -0.238 3.743 3.960 0.034 0.000 0.244 128 G HA3 -0.238 3.743 3.960 0.034 0.000 0.244 128 G C -0.287 174.569 174.900 -0.073 0.000 0.982 128 G CA -0.149 44.918 45.100 -0.054 0.000 0.641 128 G HN 0.632 nan 8.290 nan 0.000 0.527 129 N N -0.250 118.406 118.700 -0.073 0.000 2.529 129 N HA 0.467 5.228 4.740 0.034 0.000 0.278 129 N C 0.335 175.778 175.510 -0.111 0.000 1.146 129 N CA -0.170 52.825 53.050 -0.091 0.000 0.980 129 N CB 2.367 40.807 38.487 -0.079 0.000 1.124 129 N HN 0.188 nan 8.380 nan 0.000 0.458 130 V N 2.493 122.312 119.914 -0.157 0.000 2.872 130 V HA 0.026 4.166 4.120 0.034 0.000 0.307 130 V C -0.242 175.739 176.094 -0.188 0.000 1.072 130 V CA -0.152 61.995 62.300 -0.255 0.000 1.148 130 V CB 0.756 32.267 31.823 -0.520 0.000 0.954 130 V HN 0.347 nan 8.190 nan 0.000 0.490 131 V N 9.328 129.137 119.914 -0.175 0.000 2.368 131 V HA 0.293 4.434 4.120 0.034 0.000 0.266 131 V C -2.102 173.969 176.094 -0.038 0.000 1.045 131 V CA -1.415 60.832 62.300 -0.088 0.000 0.899 131 V CB 0.964 32.757 31.823 -0.051 0.000 1.006 131 V HN 0.842 nan 8.190 nan 0.000 0.470 132 P HA 0.214 nan 4.420 nan 0.000 0.274 132 P C -0.285 177.047 177.300 0.054 0.000 1.237 132 P CA -0.170 62.955 63.100 0.041 0.000 0.793 132 P CB 0.618 32.165 31.700 -0.254 0.000 0.977 133 S N -0.309 115.455 115.700 0.108 0.000 2.617 133 S HA 0.309 4.800 4.470 0.034 0.000 0.283 133 S C 0.303 174.930 174.600 0.045 0.000 1.189 133 S CA -0.554 57.681 58.200 0.058 0.000 1.036 133 S CB 0.558 63.793 63.200 0.058 0.000 1.014 133 S HN 0.458 nan 8.310 nan 0.000 0.522 134 D N 0.304 120.721 120.400 0.028 0.000 2.504 134 D HA 0.063 4.724 4.640 0.034 0.000 0.243 134 D C 0.597 176.928 176.300 0.051 0.000 1.203 134 D CA -0.339 53.675 54.000 0.024 0.000 0.847 134 D CB -1.085 39.722 40.800 0.012 0.000 0.973 134 D HN 0.596 nan 8.370 nan 0.000 0.490 135 T N -0.926 113.675 114.554 0.079 0.000 2.851 135 T HA 0.256 4.627 4.350 0.034 0.000 0.298 135 T C 0.231 175.003 174.700 0.121 0.000 0.977 135 T CA -1.063 61.101 62.100 0.107 0.000 1.126 135 T CB 0.999 69.957 68.868 0.150 0.000 0.916 135 T HN 0.274 nan 8.240 nan 0.000 0.529 136 N N 3.093 121.855 118.700 0.103 0.000 2.417 136 N HA 0.274 5.035 4.740 0.034 0.000 0.300 136 N C 0.951 176.532 175.510 0.119 0.000 1.102 136 N CA -1.356 51.755 53.050 0.102 0.000 0.886 136 N CB 0.709 39.241 38.487 0.074 0.000 1.203 136 N HN 0.591 nan 8.380 nan 0.000 0.496 137 I N 0.718 121.358 120.570 0.116 0.000 2.113 137 I HA -0.381 3.810 4.170 0.034 0.000 0.242 137 I C 1.929 178.155 176.117 0.181 0.000 1.057 137 I CA 1.500 62.884 61.300 0.140 0.000 1.314 137 I CB -0.237 37.819 38.000 0.093 0.000 1.022 137 I HN 0.519 nan 8.210 nan 0.000 0.408 138 L N -0.056 121.255 121.223 0.148 0.000 2.042 138 L HA -0.268 4.093 4.340 0.034 0.000 0.210 138 L C 2.165 179.144 176.870 0.181 0.000 1.076 138 L CA 1.394 56.336 54.840 0.169 0.000 0.749 138 L CB -0.837 41.287 42.059 0.109 0.000 0.893 138 L HN 0.311 nan 8.230 nan 0.000 0.432 139 D N -0.658 119.818 120.400 0.127 0.000 2.144 139 D HA -0.120 4.541 4.640 0.034 0.000 0.200 139 D C 2.204 178.558 176.300 0.091 0.000 0.978 139 D CA 1.465 55.525 54.000 0.099 0.000 0.833 139 D CB -0.156 40.689 40.800 0.077 0.000 0.961 139 D HN 0.267 nan 8.370 nan 0.000 0.470 140 T N 0.273 114.884 114.554 0.095 0.000 2.788 140 T HA -0.162 4.209 4.350 0.034 0.000 0.268 140 T C 1.650 176.387 174.700 0.062 0.000 1.044 140 T CA 0.623 62.741 62.100 0.030 0.000 1.139 140 T CB -0.247 68.567 68.868 -0.091 0.000 0.867 140 T HN 0.369 nan 8.240 nan 0.000 0.454 141 W N 1.918 123.208 121.300 -0.017 0.000 2.358 141 W HA -0.154 4.520 4.660 0.024 0.000 0.303 141 W C 2.560 179.086 176.519 0.011 0.000 1.208 141 W CA 1.199 58.540 57.345 -0.006 0.000 1.274 141 W CB -0.404 29.064 29.460 0.014 0.000 1.138 141 W HN 0.304 nan 8.180 nan 0.000 0.515 142 A N 0.896 123.745 122.820 0.048 0.000 1.940 142 A HA -0.147 4.194 4.320 0.034 0.000 0.219 142 A C 2.121 179.639 177.584 -0.111 0.000 1.176 142 A CA 2.703 54.717 52.037 -0.040 0.000 0.631 142 A CB -1.297 17.722 19.000 0.032 0.000 0.814 142 A HN 0.321 nan 8.150 nan 0.000 0.446 143 A N -0.872 121.898 122.820 -0.083 0.000 1.933 143 A HA -0.120 4.220 4.320 0.034 0.000 0.218 143 A C 2.175 179.674 177.584 -0.141 0.000 1.175 143 A CA 1.907 53.896 52.037 -0.079 0.000 0.628 143 A CB -0.472 18.508 19.000 -0.034 0.000 0.814 143 A HN 0.448 nan 8.150 nan 0.000 0.444 144 M N -0.341 119.101 119.600 -0.263 0.000 2.117 144 M HA -0.152 4.349 4.480 0.034 0.000 0.262 144 M C 1.881 177.955 176.300 -0.376 0.000 1.065 144 M CA 1.538 56.622 55.300 -0.360 0.000 1.114 144 M CB -1.513 30.700 32.600 -0.646 0.000 1.361 144 M HN 0.539 nan 8.290 nan 0.000 0.408 145 E N 0.208 120.145 120.200 -0.438 0.000 2.118 145 E HA -0.199 4.172 4.350 0.034 0.000 0.195 145 E C 1.909 178.487 176.600 -0.036 0.000 0.992 145 E CA 1.071 57.372 56.400 -0.164 0.000 0.804 145 E CB -0.140 29.494 29.700 -0.110 0.000 0.741 145 E HN 0.587 nan 8.360 nan 0.000 0.458 146 E N 0.629 120.785 120.200 -0.074 0.000 2.153 146 E HA -0.184 4.187 4.350 0.034 0.000 0.194 146 E C 2.219 178.784 176.600 -0.057 0.000 0.988 146 E CA 0.718 57.094 56.400 -0.041 0.000 0.811 146 E CB -0.122 29.553 29.700 -0.042 0.000 0.746 146 E HN 0.321 nan 8.360 nan 0.000 0.466 147 L N 0.580 121.748 121.223 -0.091 0.000 2.083 147 L HA -0.173 4.188 4.340 0.034 0.000 0.209 147 L C 2.510 179.307 176.870 -0.123 0.000 1.083 147 L CA 0.673 55.449 54.840 -0.107 0.000 0.752 147 L CB -0.522 41.466 42.059 -0.117 0.000 0.899 147 L HN 0.022 nan 8.230 nan 0.000 0.433 148 V N -0.270 119.555 119.914 -0.147 0.000 2.295 148 V HA -0.287 3.854 4.120 0.034 0.000 0.246 148 V C 1.933 177.946 176.094 -0.135 0.000 1.049 148 V CA 1.926 64.100 62.300 -0.209 0.000 1.024 148 V CB -0.512 31.055 31.823 -0.428 0.000 0.648 148 V HN 0.436 nan 8.190 nan 0.000 0.447 149 D N -0.332 120.044 120.400 -0.040 0.000 2.348 149 D HA -0.090 4.571 4.640 0.034 0.000 0.216 149 D C 1.911 178.192 176.300 -0.032 0.000 0.970 149 D CA 0.734 54.734 54.000 0.000 0.000 0.889 149 D CB -0.004 40.831 40.800 0.059 0.000 0.912 149 D HN 0.588 nan 8.370 nan 0.000 0.524 150 E N -0.677 119.492 120.200 -0.052 0.000 2.474 150 E HA 0.226 4.596 4.350 0.034 0.000 0.195 150 E C 1.166 177.725 176.600 -0.069 0.000 1.039 150 E CA 0.183 56.550 56.400 -0.055 0.000 0.881 150 E CB 0.699 30.366 29.700 -0.055 0.000 0.970 150 E HN 0.188 nan 8.360 nan 0.000 0.486 151 G N 1.133 109.880 108.800 -0.088 0.000 2.159 151 G HA2 -0.252 3.729 3.960 0.034 0.000 0.256 151 G HA3 -0.252 3.729 3.960 0.034 0.000 0.256 151 G C 0.883 175.731 174.900 -0.087 0.000 0.977 151 G CA 0.169 45.209 45.100 -0.100 0.000 0.652 151 G HN 0.202 nan 8.290 nan 0.000 0.531 152 L N -0.152 121.014 121.223 -0.095 0.000 2.240 152 L HA 0.296 4.657 4.340 0.034 0.000 0.211 152 L C 1.597 178.408 176.870 -0.097 0.000 1.106 152 L CA 2.058 56.839 54.840 -0.099 0.000 0.793 152 L CB -1.101 40.869 42.059 -0.149 0.000 0.927 152 L HN 0.864 nan 8.230 nan 0.000 0.446 153 V N -4.340 115.504 119.914 -0.116 0.000 2.925 153 V HA 0.417 4.558 4.120 0.034 0.000 0.311 153 V C 0.647 176.664 176.094 -0.129 0.000 1.104 153 V CA -0.962 61.275 62.300 -0.105 0.000 0.954 153 V CB 2.501 34.249 31.823 -0.126 0.000 1.022 153 V HN -0.007 nan 8.190 nan 0.000 0.427 154 K N 2.003 122.334 120.400 -0.115 0.000 2.262 154 K HA 0.628 4.969 4.320 0.034 0.000 0.200 154 K C 0.579 177.087 176.600 -0.153 0.000 1.049 154 K CA 1.185 57.373 56.287 -0.165 0.000 0.979 154 K CB 0.772 33.170 32.500 -0.169 0.000 0.773 154 K HN 1.036 nan 8.250 nan 0.000 0.474 155 A N 1.269 124.023 122.820 -0.110 0.000 2.572 155 A HA 0.628 4.969 4.320 0.034 0.000 0.295 155 A C -1.100 176.464 177.584 -0.033 0.000 1.072 155 A CA -0.928 51.070 52.037 -0.065 0.000 0.691 155 A CB 1.099 20.114 19.000 0.025 0.000 1.291 155 A HN 0.221 nan 8.150 nan 0.000 0.404 156 I N -1.038 119.525 120.570 -0.010 0.000 2.740 156 I HA 1.001 5.192 4.170 0.034 0.000 0.303 156 I C 0.174 176.412 176.117 0.202 0.000 1.044 156 I CA -0.785 60.525 61.300 0.017 0.000 1.064 156 I CB 2.284 40.143 38.000 -0.235 0.000 1.249 156 I HN 0.945 nan 8.210 nan 0.000 0.433 157 G N 3.777 112.701 108.800 0.206 0.000 2.650 157 G HA2 0.700 4.681 3.960 0.034 0.000 0.310 157 G HA3 0.700 4.681 3.960 0.034 0.000 0.310 157 G C -1.320 173.591 174.900 0.019 0.000 1.270 157 G CA -0.781 44.421 45.100 0.169 0.000 0.810 157 G HN 0.990 nan 8.290 nan 0.000 0.493 158 I N -2.818 117.610 120.570 -0.236 0.000 3.042 158 I HA 0.902 5.092 4.170 0.034 0.000 0.310 158 I C -0.901 175.011 176.117 -0.341 0.000 1.117 158 I CA -1.097 59.865 61.300 -0.563 0.000 1.003 158 I CB 2.278 39.449 38.000 -1.381 0.000 1.228 158 I HN 0.645 nan 8.210 nan 0.000 0.443 159 S N 2.149 117.705 115.700 -0.240 0.000 2.546 159 S HA 0.416 4.907 4.470 0.034 0.000 0.272 159 S C -0.361 174.236 174.600 -0.006 0.000 1.140 159 S CA -0.494 57.649 58.200 -0.095 0.000 0.920 159 S CB 0.814 63.923 63.200 -0.152 0.000 1.083 159 S HN 0.937 nan 8.310 nan 0.000 0.476 160 N N 1.311 119.992 118.700 -0.031 0.000 2.741 160 N HA -0.150 4.610 4.740 0.034 0.000 0.250 160 N C -1.140 174.422 175.510 0.087 0.000 1.115 160 N CA 0.841 53.843 53.050 -0.080 0.000 0.724 160 N CB -1.429 36.640 38.487 -0.697 0.000 1.090 160 N HN 0.450 nan 8.380 nan 0.000 0.558 161 F N 1.952 121.833 119.950 -0.116 0.000 2.410 161 F HA 0.243 4.789 4.527 0.032 0.000 0.348 161 F C 1.469 177.243 175.800 -0.042 0.000 1.106 161 F CA -1.199 56.745 58.000 -0.093 0.000 1.163 161 F CB 0.599 39.543 39.000 -0.093 0.000 1.129 161 F HN 0.091 nan 8.300 nan 0.000 0.516 162 N N 1.114 119.845 118.700 0.051 0.000 2.364 162 N HA 0.026 4.786 4.740 0.034 0.000 0.264 162 N C 1.140 176.678 175.510 0.047 0.000 1.263 162 N CA -0.080 53.001 53.050 0.051 0.000 0.959 162 N CB -0.104 38.371 38.487 -0.021 0.000 1.204 162 N HN 0.712 nan 8.380 nan 0.000 0.550 163 H N -0.740 118.221 119.070 -0.183 0.000 2.319 163 H HA -0.031 4.545 4.556 0.033 0.000 0.297 163 H C 1.481 176.626 175.328 -0.305 0.000 1.097 163 H CA 1.962 57.816 56.048 -0.324 0.000 1.285 163 H CB 0.034 29.265 29.762 -0.886 0.000 1.368 163 H HN 0.455 nan 8.280 nan 0.000 0.495 164 L N 0.036 121.220 121.223 -0.065 0.000 2.217 164 L HA -0.137 4.223 4.340 0.034 0.000 0.211 164 L C 2.526 179.379 176.870 -0.027 0.000 1.107 164 L CA 0.942 55.741 54.840 -0.068 0.000 0.783 164 L CB -0.289 41.697 42.059 -0.122 0.000 0.919 164 L HN 0.450 nan 8.230 nan 0.000 0.442 165 Q N -0.628 119.159 119.800 -0.022 0.000 2.123 165 Q HA -0.125 4.236 4.340 0.034 0.000 0.199 165 Q C 2.386 178.481 176.000 0.157 0.000 0.966 165 Q CA 1.137 56.946 55.803 0.010 0.000 0.845 165 Q CB -0.060 28.583 28.738 -0.159 0.000 0.907 165 Q HN 0.320 nan 8.270 nan 0.000 0.439 166 V N 1.325 121.338 119.914 0.165 0.000 2.287 166 V HA -0.298 3.842 4.120 0.034 0.000 0.248 166 V C 2.178 178.323 176.094 0.085 0.000 1.053 166 V CA 2.191 64.562 62.300 0.119 0.000 1.027 166 V CB -0.595 31.319 31.823 0.151 0.000 0.646 166 V HN 0.418 nan 8.190 nan 0.000 0.447 167 E N -0.437 119.824 120.200 0.102 0.000 2.085 167 E HA -0.307 4.063 4.350 0.034 0.000 0.194 167 E C 2.208 178.832 176.600 0.040 0.000 0.994 167 E CA 1.910 58.371 56.400 0.101 0.000 0.801 167 E CB -0.181 29.553 29.700 0.058 0.000 0.743 167 E HN 0.532 nan 8.360 nan 0.000 0.453 168 M N 0.239 119.851 119.600 0.021 0.000 2.080 168 M HA -0.187 4.314 4.480 0.034 0.000 0.260 168 M C 1.978 178.264 176.300 -0.023 0.000 1.068 168 M CA 1.619 56.923 55.300 0.006 0.000 1.109 168 M CB -0.045 32.561 32.600 0.009 0.000 1.342 168 M HN 0.189 nan 8.290 nan 0.000 0.405 169 I N -0.581 119.945 120.570 -0.074 0.000 2.286 169 I HA -0.284 3.906 4.170 0.034 0.000 0.245 169 I C 2.014 178.018 176.117 -0.189 0.000 1.104 169 I CA 0.965 62.136 61.300 -0.216 0.000 1.397 169 I CB -0.416 37.276 38.000 -0.514 0.000 1.072 169 I HN 0.299 nan 8.210 nan 0.000 0.417 170 L N 0.691 121.836 121.223 -0.129 0.000 2.127 170 L HA -0.208 4.153 4.340 0.034 0.000 0.211 170 L C 1.430 178.279 176.870 -0.034 0.000 1.089 170 L CA 1.145 55.937 54.840 -0.080 0.000 0.757 170 L CB -0.604 41.437 42.059 -0.031 0.000 0.899 170 L HN 0.347 nan 8.230 nan 0.000 0.434 171 N N -0.049 118.642 118.700 -0.015 0.000 2.322 171 N HA 0.003 4.763 4.740 0.034 0.000 0.194 171 N C 0.352 175.863 175.510 0.001 0.000 1.126 171 N CA 0.188 53.239 53.050 0.002 0.000 0.845 171 N CB 0.071 38.567 38.487 0.015 0.000 0.976 171 N HN 0.249 nan 8.380 nan 0.000 0.475 172 K N 2.203 122.598 120.400 -0.008 0.000 2.484 172 K HA 0.074 4.415 4.320 0.034 0.000 0.280 172 K C -2.431 174.184 176.600 0.025 0.000 1.013 172 K CA -1.131 55.165 56.287 0.016 0.000 1.029 172 K CB 0.464 32.985 32.500 0.034 0.000 0.902 172 K HN -0.117 nan 8.250 nan 0.000 0.481 173 P HA 0.020 nan 4.420 nan 0.000 0.264 173 P C 0.041 177.357 177.300 0.026 0.000 1.193 173 P CA 0.663 63.777 63.100 0.022 0.000 0.763 173 P CB 0.762 32.475 31.700 0.021 0.000 0.810 174 G N 2.178 110.986 108.800 0.015 0.000 2.143 174 G HA2 -0.280 3.701 3.960 0.034 0.000 0.248 174 G HA3 -0.280 3.701 3.960 0.034 0.000 0.248 174 G C 0.026 174.932 174.900 0.011 0.000 0.991 174 G CA -0.324 44.780 45.100 0.006 0.000 0.689 174 G HN 0.599 nan 8.290 nan 0.000 0.522 175 L N 0.229 121.470 121.223 0.030 0.000 2.640 175 L HA 0.355 4.716 4.340 0.034 0.000 0.280 175 L C 1.493 178.358 176.870 -0.008 0.000 1.229 175 L CA 1.882 56.760 54.840 0.063 0.000 0.919 175 L CB 0.553 42.642 42.059 0.050 0.000 1.168 175 L HN 0.304 nan 8.230 nan 0.000 0.496 176 K N 3.420 123.789 120.400 -0.052 0.000 2.240 176 K HA 0.108 4.449 4.320 0.034 0.000 0.202 176 K C -0.635 175.669 176.600 -0.493 0.000 1.053 176 K CA 0.268 56.346 56.287 -0.348 0.000 0.973 176 K CB 0.302 32.491 32.500 -0.517 0.000 0.924 176 K HN 0.566 nan 8.250 nan 0.000 0.477 177 Y N 1.577 121.984 120.300 0.180 0.000 2.361 177 Y HA 0.345 4.915 4.550 0.033 0.000 0.337 177 Y C -0.653 175.454 175.900 0.346 0.000 0.965 177 Y CA -1.210 57.004 58.100 0.191 0.000 1.091 177 Y CB 1.555 40.084 38.460 0.115 0.000 1.182 177 Y HN -0.213 nan 8.280 nan 0.000 0.450 178 K N 4.195 124.793 120.400 0.330 0.000 2.319 178 K HA 0.213 4.554 4.320 0.034 0.000 0.265 178 K C -2.503 174.257 176.600 0.266 0.000 1.000 178 K CA -1.550 54.851 56.287 0.190 0.000 0.943 178 K CB 0.091 32.629 32.500 0.064 0.000 0.950 178 K HN 0.294 nan 8.250 nan 0.000 0.485 179 P HA -0.067 nan 4.420 nan 0.000 0.265 179 P C -0.442 176.885 177.300 0.045 0.000 1.193 179 P CA 0.266 63.393 63.100 0.045 0.000 0.765 179 P CB 0.925 32.423 31.700 -0.338 0.000 0.823 180 A N 3.212 126.089 122.820 0.094 0.000 1.975 180 A HA 0.165 4.505 4.320 0.034 0.000 0.215 180 A C 0.653 178.240 177.584 0.003 0.000 1.170 180 A CA 1.250 53.316 52.037 0.048 0.000 0.656 180 A CB 0.034 19.078 19.000 0.072 0.000 0.821 180 A HN 0.424 nan 8.150 nan 0.000 0.449 181 V N 0.150 120.060 119.914 -0.008 0.000 2.888 181 V HA 0.376 4.517 4.120 0.034 0.000 0.309 181 V C -1.534 174.515 176.094 -0.076 0.000 1.114 181 V CA -0.985 61.298 62.300 -0.029 0.000 0.940 181 V CB 2.060 33.889 31.823 0.009 0.000 1.021 181 V HN 0.384 nan 8.190 nan 0.000 0.426 182 N N 2.860 121.513 118.700 -0.077 0.000 2.443 182 N HA 0.312 5.072 4.740 0.034 0.000 0.269 182 N C -0.799 174.690 175.510 -0.034 0.000 0.985 182 N CA -0.365 52.631 53.050 -0.090 0.000 0.921 182 N CB 1.895 40.334 38.487 -0.079 0.000 1.195 182 N HN 0.804 nan 8.380 nan 0.000 0.492 183 Q N 4.687 124.479 119.800 -0.013 0.000 2.331 183 Q HA 0.490 4.850 4.340 0.034 0.000 0.257 183 Q C -0.616 175.445 176.000 0.102 0.000 0.957 183 Q CA -0.558 55.286 55.803 0.068 0.000 0.923 183 Q CB 0.505 29.303 28.738 0.100 0.000 1.212 183 Q HN 0.738 nan 8.270 nan 0.000 0.443 184 I N -0.295 120.269 120.570 -0.009 0.000 2.969 184 I HA 0.552 4.742 4.170 0.034 0.000 0.307 184 I C -0.689 174.947 176.117 -0.801 0.000 1.149 184 I CA -1.238 59.910 61.300 -0.255 0.000 1.008 184 I CB 2.087 40.008 38.000 -0.130 0.000 1.232 184 I HN 0.525 nan 8.210 nan 0.000 0.435 185 E N 2.496 121.939 120.200 -1.263 0.000 2.376 185 E HA 0.301 4.671 4.350 0.034 0.000 0.266 185 E C -1.492 174.812 176.600 -0.492 0.000 1.009 185 E CA -0.168 55.584 56.400 -1.080 0.000 0.902 185 E CB 1.015 30.340 29.700 -0.626 0.000 0.972 185 E HN 0.737 nan 8.360 nan 0.000 0.439 186 C N 5.471 124.575 119.300 -0.326 0.000 2.989 186 C HA 0.587 5.068 4.460 0.034 0.000 0.397 186 C C -1.777 173.133 174.990 -0.134 0.000 1.022 186 C CA -0.364 58.480 59.018 -0.289 0.000 1.232 186 C CB 0.083 27.707 27.740 -0.193 0.000 1.638 186 C HN 1.063 nan 8.230 nan 0.000 0.534 187 H N 2.291 121.429 119.070 0.113 0.000 2.887 187 H HA 0.476 5.052 4.556 0.034 0.000 0.290 187 H C -3.005 172.484 175.328 0.269 0.000 1.429 187 H CA -1.215 54.951 56.048 0.196 0.000 1.137 187 H CB -0.041 29.805 29.762 0.139 0.000 1.824 187 H HN 0.077 nan 8.280 nan 0.000 0.520 188 P HA -0.101 nan 4.420 nan 0.000 0.225 188 P C 0.216 177.773 177.300 0.428 0.000 1.148 188 P CA 1.308 64.570 63.100 0.269 0.000 0.779 188 P CB -0.023 31.667 31.700 -0.017 0.000 0.780 189 Y N -1.877 118.788 120.300 0.608 0.000 2.466 189 Y HA 0.358 4.928 4.550 0.034 0.000 0.272 189 Y C 0.975 177.099 175.900 0.374 0.000 1.169 189 Y CA -0.593 57.818 58.100 0.517 0.000 1.285 189 Y CB -0.180 38.626 38.460 0.577 0.000 1.078 189 Y HN -0.139 nan 8.280 nan 0.000 0.523 190 L N 0.364 121.701 121.223 0.191 0.000 2.490 190 L HA 0.274 4.634 4.340 0.034 0.000 0.261 190 L C 0.816 177.616 176.870 -0.117 0.000 1.232 190 L CA 0.095 54.895 54.840 -0.067 0.000 0.892 190 L CB 0.285 42.159 42.059 -0.309 0.000 1.085 190 L HN 0.070 nan 8.230 nan 0.000 0.491 191 T N -2.113 112.452 114.554 0.018 0.000 3.054 191 T HA 0.050 4.420 4.350 0.034 0.000 0.259 191 T C 0.665 175.341 174.700 -0.038 0.000 1.092 191 T CA 0.575 62.691 62.100 0.027 0.000 1.121 191 T CB -0.061 68.872 68.868 0.109 0.000 0.912 191 T HN 0.524 nan 8.240 nan 0.000 0.489 192 Q N 0.328 120.105 119.800 -0.037 0.000 2.502 192 Q HA -0.204 4.157 4.340 0.034 0.000 0.273 192 Q C 0.751 176.720 176.000 -0.051 0.000 1.127 192 Q CA 0.993 56.771 55.803 -0.042 0.000 0.952 192 Q CB -1.879 26.818 28.738 -0.067 0.000 1.333 192 Q HN 0.773 nan 8.270 nan 0.000 0.494 193 E N 0.774 120.938 120.200 -0.060 0.000 2.085 193 E HA -0.200 4.171 4.350 0.034 0.000 0.194 193 E C 1.796 178.333 176.600 -0.104 0.000 0.994 193 E CA 1.445 57.801 56.400 -0.073 0.000 0.801 193 E CB -0.011 29.654 29.700 -0.057 0.000 0.743 193 E HN 0.432 nan 8.360 nan 0.000 0.453 194 K N 0.781 121.061 120.400 -0.201 0.000 2.002 194 K HA -0.166 4.174 4.320 0.034 0.000 0.209 194 K C 2.257 178.789 176.600 -0.113 0.000 1.048 194 K CA 0.847 56.905 56.287 -0.383 0.000 0.930 194 K CB -0.082 31.752 32.500 -1.110 0.000 0.714 194 K HN 0.007 nan 8.250 nan 0.000 0.438 195 L N 1.442 122.702 121.223 0.061 0.000 2.109 195 L HA -0.036 4.325 4.340 0.034 0.000 0.207 195 L C 1.901 178.851 176.870 0.134 0.000 1.086 195 L CA 1.390 56.392 54.840 0.269 0.000 0.760 195 L CB -0.261 41.968 42.059 0.284 0.000 0.910 195 L HN 0.250 nan 8.230 nan 0.000 0.437 196 I N -0.794 119.798 120.570 0.037 0.000 2.179 196 I HA -0.288 3.903 4.170 0.034 0.000 0.242 196 I C 2.564 178.674 176.117 -0.011 0.000 1.088 196 I CA 1.379 62.672 61.300 -0.011 0.000 1.357 196 I CB -0.474 37.492 38.000 -0.057 0.000 1.051 196 I HN 0.418 nan 8.210 nan 0.000 0.409 197 Q N 0.372 120.171 119.800 -0.001 0.000 2.124 197 Q HA -0.262 4.098 4.340 0.034 0.000 0.202 197 Q C 2.199 178.212 176.000 0.021 0.000 0.977 197 Q CA 1.871 57.672 55.803 -0.003 0.000 0.850 197 Q CB -0.348 28.390 28.738 -0.001 0.000 0.901 197 Q HN 0.552 nan 8.270 nan 0.000 0.429 198 Y N 0.480 120.758 120.300 -0.036 0.000 2.114 198 Y HA -0.273 4.297 4.550 0.033 0.000 0.284 198 Y C 2.552 178.397 175.900 -0.091 0.000 1.143 198 Y CA 1.906 59.965 58.100 -0.068 0.000 1.135 198 Y CB -0.739 37.613 38.460 -0.181 0.000 0.980 198 Y HN 0.210 nan 8.280 nan 0.000 0.499 199 C N 0.643 119.858 119.300 -0.143 0.000 2.413 199 C HA -0.237 4.243 4.460 0.034 0.000 0.276 199 C C 2.648 177.510 174.990 -0.213 0.000 1.236 199 C CA 1.577 60.466 59.018 -0.213 0.000 1.735 199 C CB -1.251 26.443 27.740 -0.076 0.000 2.031 199 C HN 0.640 nan 8.230 nan 0.000 0.474 200 Q N 0.895 120.611 119.800 -0.141 0.000 2.124 200 Q HA -0.171 4.190 4.340 0.034 0.000 0.202 200 Q C 2.375 178.292 176.000 -0.138 0.000 0.977 200 Q CA 1.958 57.690 55.803 -0.119 0.000 0.850 200 Q CB -0.340 28.345 28.738 -0.087 0.000 0.901 200 Q HN 0.860 nan 8.270 nan 0.000 0.429 201 S N 0.311 115.912 115.700 -0.165 0.000 2.447 201 S HA -0.056 4.435 4.470 0.034 0.000 0.233 201 S C 1.504 175.987 174.600 -0.196 0.000 1.006 201 S CA 0.703 58.811 58.200 -0.153 0.000 0.957 201 S CB 0.107 63.230 63.200 -0.128 0.000 0.773 201 S HN 0.120 nan 8.310 nan 0.000 0.507 202 K N 0.661 120.887 120.400 -0.289 0.000 2.387 202 K HA 0.292 4.633 4.320 0.034 0.000 0.198 202 K C 1.261 177.759 176.600 -0.169 0.000 1.022 202 K CA 0.543 56.672 56.287 -0.263 0.000 1.128 202 K CB -0.033 32.224 32.500 -0.406 0.000 0.853 202 K HN 0.567 nan 8.250 nan 0.000 0.523 203 G N 2.009 110.726 108.800 -0.139 0.000 2.143 203 G HA2 -0.251 3.729 3.960 0.034 0.000 0.248 203 G HA3 -0.251 3.729 3.960 0.034 0.000 0.248 203 G C 0.079 174.925 174.900 -0.089 0.000 0.991 203 G CA -0.117 44.926 45.100 -0.095 0.000 0.689 203 G HN 0.308 nan 8.290 nan 0.000 0.522 204 I N 1.327 121.828 120.570 -0.115 0.000 2.301 204 I HA 0.311 4.502 4.170 0.034 0.000 0.292 204 I C 0.868 176.933 176.117 -0.087 0.000 1.046 204 I CA -0.922 60.317 61.300 -0.102 0.000 1.282 204 I CB 1.419 39.340 38.000 -0.131 0.000 1.409 204 I HN -0.126 nan 8.210 nan 0.000 0.484 205 V N 7.737 127.611 119.914 -0.067 0.000 2.637 205 V HA 0.091 4.232 4.120 0.034 0.000 0.296 205 V C 0.375 176.436 176.094 -0.056 0.000 1.046 205 V CA -0.309 61.953 62.300 -0.063 0.000 1.066 205 V CB 1.488 33.275 31.823 -0.060 0.000 0.968 205 V HN 0.372 nan 8.190 nan 0.000 0.483 206 V N 4.514 124.394 119.914 -0.057 0.000 2.427 206 V HA 0.348 4.489 4.120 0.034 0.000 0.286 206 V C 0.373 176.447 176.094 -0.032 0.000 1.034 206 V CA -0.325 61.946 62.300 -0.047 0.000 0.893 206 V CB 1.831 33.619 31.823 -0.058 0.000 0.982 206 V HN 0.969 nan 8.190 nan 0.000 0.452 207 T N 4.432 118.986 114.554 0.000 0.000 2.767 207 T HA 0.593 4.964 4.350 0.034 0.000 0.284 207 T C 0.155 174.878 174.700 0.039 0.000 0.973 207 T CA -0.230 61.896 62.100 0.043 0.000 0.996 207 T CB 1.397 70.328 68.868 0.106 0.000 0.927 207 T HN 0.874 nan 8.240 nan 0.000 0.456 208 A N 3.907 126.743 122.820 0.027 0.000 2.302 208 A HA 0.607 4.948 4.320 0.034 0.000 0.295 208 A C -0.343 177.323 177.584 0.137 0.000 1.235 208 A CA -0.661 51.382 52.037 0.010 0.000 0.876 208 A CB -0.308 18.677 19.000 -0.025 0.000 1.133 208 A HN 0.826 nan 8.150 nan 0.000 0.533 209 Y N 0.871 121.228 120.300 0.094 0.000 2.488 209 Y HA 0.576 5.146 4.550 0.033 0.000 0.325 209 Y C 0.566 176.586 175.900 0.199 0.000 1.204 209 Y CA -1.351 56.836 58.100 0.145 0.000 1.229 209 Y CB 0.457 39.010 38.460 0.154 0.000 1.274 209 Y HN 0.760 nan 8.280 nan 0.000 0.493 210 S N 1.351 117.394 115.700 0.572 0.000 3.559 210 S HA -0.129 4.361 4.470 0.034 0.000 0.369 210 S C -1.785 173.021 174.600 0.343 0.000 0.987 210 S CA 0.656 59.125 58.200 0.448 0.000 1.187 210 S CB -1.325 62.209 63.200 0.557 0.000 0.914 210 S HN 0.855 nan 8.310 nan 0.000 0.480 211 P HA 0.004 nan 4.420 nan 0.000 0.226 211 P C 0.941 178.345 177.300 0.173 0.000 1.153 211 P CA 0.707 63.945 63.100 0.229 0.000 0.777 211 P CB -0.009 31.790 31.700 0.164 0.000 0.794 212 L N -1.700 119.595 121.223 0.121 0.000 2.607 212 L HA 0.360 4.720 4.340 0.034 0.000 0.228 212 L C 1.455 178.333 176.870 0.013 0.000 1.123 212 L CA 0.520 55.393 54.840 0.055 0.000 0.890 212 L CB -0.853 41.236 42.059 0.049 0.000 1.103 212 L HN 0.056 nan 8.230 nan 0.000 0.468 213 G N -0.075 108.723 108.800 -0.004 0.000 2.136 213 G HA2 -0.335 3.645 3.960 0.034 0.000 0.242 213 G HA3 -0.335 3.645 3.960 0.034 0.000 0.242 213 G C 0.516 175.462 174.900 0.078 0.000 0.989 213 G CA 0.342 45.424 45.100 -0.030 0.000 0.682 213 G HN 0.314 nan 8.290 nan 0.000 0.522 214 S N -0.292 115.452 115.700 0.074 0.000 3.524 214 S HA -0.151 4.339 4.470 0.034 0.000 0.377 214 S C 0.088 174.652 174.600 -0.060 0.000 0.949 214 S CA 1.110 59.317 58.200 0.011 0.000 1.264 214 S CB -0.270 62.982 63.200 0.086 0.000 0.918 214 S HN 0.654 nan 8.310 nan 0.000 0.517 215 P HA -0.073 nan 4.420 nan 0.000 0.225 215 P C 0.808 178.034 177.300 -0.124 0.000 1.148 215 P CA 1.377 64.450 63.100 -0.045 0.000 0.779 215 P CB -0.136 31.549 31.700 -0.025 0.000 0.780 216 D N -0.382 119.895 120.400 -0.205 0.000 2.328 216 D HA -0.047 4.614 4.640 0.034 0.000 0.221 216 D C 0.766 176.797 176.300 -0.448 0.000 1.072 216 D CA -0.246 53.583 54.000 -0.285 0.000 0.850 216 D CB -0.655 39.973 40.800 -0.287 0.000 0.922 216 D HN 0.242 nan 8.370 nan 0.000 0.516 217 R N 0.920 121.098 120.500 -0.536 0.000 2.570 217 R HA 0.125 4.486 4.340 0.034 0.000 0.277 217 R C -1.737 174.105 176.300 -0.763 0.000 1.039 217 R CA -0.836 54.747 56.100 -0.861 0.000 1.065 217 R CB -0.094 29.570 30.300 -1.060 0.000 0.964 217 R HN -0.168 nan 8.270 nan 0.000 0.428 218 P HA -0.100 nan 4.420 nan 0.000 0.223 218 P C 0.210 177.481 177.300 -0.049 0.000 1.151 218 P CA 1.025 63.982 63.100 -0.239 0.000 0.787 218 P CB -0.115 31.573 31.700 -0.019 0.000 0.788 219 W N -1.220 120.123 121.300 0.072 0.000 3.223 219 W HA 0.682 5.364 4.660 0.035 0.000 0.389 219 W C 0.079 176.649 176.519 0.085 0.000 1.118 219 W CA -0.989 56.400 57.345 0.073 0.000 1.902 219 W CB -1.212 28.297 29.460 0.082 0.000 1.094 219 W HN -0.160 nan 8.180 nan 0.000 0.666 220 A N 1.973 124.784 122.820 -0.016 0.000 2.520 220 A HA 0.383 4.724 4.320 0.034 0.000 0.235 220 A C 0.115 177.776 177.584 0.129 0.000 1.065 220 A CA 0.115 52.193 52.037 0.069 0.000 0.764 220 A CB 0.248 19.235 19.000 -0.023 0.000 1.002 220 A HN 0.366 nan 8.150 nan 0.000 0.502 221 K N 2.054 122.551 120.400 0.162 0.000 2.221 221 K HA 0.483 4.824 4.320 0.034 0.000 0.243 221 K C -1.894 174.756 176.600 0.084 0.000 0.968 221 K CA -1.728 54.629 56.287 0.117 0.000 0.846 221 K CB 1.196 33.775 32.500 0.132 0.000 1.141 221 K HN 0.374 nan 8.250 nan 0.000 0.434 222 P HA -0.186 nan 4.420 nan 0.000 0.222 222 P C 0.307 177.623 177.300 0.027 0.000 1.147 222 P CA 1.273 64.393 63.100 0.033 0.000 0.790 222 P CB 0.381 32.094 31.700 0.021 0.000 0.780 223 E N -0.757 119.464 120.200 0.035 0.000 2.400 223 E HA 0.012 4.382 4.350 0.034 0.000 0.195 223 E C 0.383 176.979 176.600 -0.006 0.000 1.012 223 E CA -0.118 56.289 56.400 0.011 0.000 0.875 223 E CB -1.429 28.278 29.700 0.012 0.000 0.859 223 E HN 0.091 nan 8.360 nan 0.000 0.498 224 D N 3.447 123.869 120.400 0.038 0.000 2.567 224 D HA -0.023 4.638 4.640 0.034 0.000 0.228 224 D C -2.090 174.083 176.300 -0.212 0.000 1.185 224 D CA -0.406 53.610 54.000 0.027 0.000 0.874 224 D CB 0.041 41.030 40.800 0.315 0.000 1.219 224 D HN 0.105 nan 8.370 nan 0.000 0.494 225 P HA 0.054 nan 4.420 nan 0.000 0.269 225 P C -0.657 176.458 177.300 -0.310 0.000 1.215 225 P CA -0.218 62.507 63.100 -0.625 0.000 0.780 225 P CB 0.646 31.607 31.700 -1.232 0.000 0.898 226 S N 1.996 117.665 115.700 -0.051 0.000 2.733 226 S HA 0.285 4.776 4.470 0.034 0.000 0.307 226 S C 1.098 175.742 174.600 0.073 0.000 1.127 226 S CA -0.698 57.526 58.200 0.040 0.000 1.097 226 S CB -0.298 62.903 63.200 0.003 0.000 1.003 226 S HN 0.260 nan 8.310 nan 0.000 0.477 227 L N 4.377 125.604 121.223 0.006 0.000 2.012 227 L HA -0.129 4.232 4.340 0.034 0.000 0.210 227 L C 2.141 178.965 176.870 -0.077 0.000 1.073 227 L CA 1.560 56.298 54.840 -0.171 0.000 0.748 227 L CB -0.408 41.482 42.059 -0.283 0.000 0.891 227 L HN 0.658 nan 8.230 nan 0.000 0.431 228 L N -0.716 120.485 121.223 -0.037 0.000 2.265 228 L HA -0.148 4.213 4.340 0.034 0.000 0.215 228 L C 2.001 178.859 176.870 -0.020 0.000 1.117 228 L CA 0.765 55.591 54.840 -0.023 0.000 0.782 228 L CB -0.251 41.802 42.059 -0.011 0.000 0.914 228 L HN 0.280 nan 8.230 nan 0.000 0.441 229 E N -0.962 119.228 120.200 -0.018 0.000 2.476 229 E HA 0.035 4.406 4.350 0.034 0.000 0.196 229 E C -0.020 176.564 176.600 -0.027 0.000 1.029 229 E CA -0.003 56.385 56.400 -0.021 0.000 0.896 229 E CB -0.002 29.687 29.700 -0.019 0.000 1.012 229 E HN 0.244 nan 8.360 nan 0.000 0.475 230 D N 1.760 122.143 120.400 -0.028 0.000 2.417 230 D HA 0.018 4.679 4.640 0.034 0.000 0.250 230 D C -1.703 174.561 176.300 -0.061 0.000 1.166 230 D CA -1.917 52.056 54.000 -0.045 0.000 0.881 230 D CB 1.753 42.531 40.800 -0.037 0.000 1.164 230 D HN -0.164 nan 8.370 nan 0.000 0.467 231 P HA -0.073 nan 4.420 nan 0.000 0.218 231 P C 1.104 178.376 177.300 -0.047 0.000 1.148 231 P CA 1.162 64.230 63.100 -0.053 0.000 0.822 231 P CB 0.294 31.960 31.700 -0.056 0.000 0.784 232 R N -0.950 119.499 120.500 -0.085 0.000 2.090 232 R HA 0.035 4.396 4.340 0.034 0.000 0.228 232 R C 2.265 178.587 176.300 0.036 0.000 1.110 232 R CA 1.039 57.112 56.100 -0.045 0.000 0.973 232 R CB -0.695 29.491 30.300 -0.190 0.000 0.869 232 R HN 0.253 nan 8.270 nan 0.000 0.440 233 I N 0.898 121.472 120.570 0.006 0.000 2.333 233 I HA -0.190 4.001 4.170 0.034 0.000 0.246 233 I C 1.892 178.023 176.117 0.023 0.000 1.106 233 I CA 1.157 62.482 61.300 0.041 0.000 1.411 233 I CB -0.224 37.777 38.000 0.002 0.000 1.082 233 I HN 0.065 nan 8.210 nan 0.000 0.420 234 K N 1.362 121.762 120.400 0.001 0.000 2.113 234 K HA -0.176 4.164 4.320 0.034 0.000 0.208 234 K C 2.269 178.875 176.600 0.010 0.000 1.047 234 K CA 1.647 57.934 56.287 0.000 0.000 0.928 234 K CB -0.307 32.187 32.500 -0.011 0.000 0.716 234 K HN 0.328 nan 8.250 nan 0.000 0.446 235 A N 1.340 124.169 122.820 0.015 0.000 1.898 235 A HA -0.122 4.219 4.320 0.034 0.000 0.216 235 A C 2.124 179.729 177.584 0.035 0.000 1.181 235 A CA 1.185 53.232 52.037 0.017 0.000 0.620 235 A CB -0.517 18.494 19.000 0.018 0.000 0.819 235 A HN 0.169 nan 8.150 nan 0.000 0.442 236 I N -0.183 120.427 120.570 0.067 0.000 2.226 236 I HA -0.291 3.900 4.170 0.034 0.000 0.245 236 I C 2.979 179.192 176.117 0.161 0.000 1.100 236 I CA 1.052 62.425 61.300 0.121 0.000 1.374 236 I CB -0.339 37.737 38.000 0.127 0.000 1.057 236 I HN 0.360 nan 8.210 nan 0.000 0.413 237 A N 0.781 123.655 122.820 0.090 0.000 1.883 237 A HA -0.198 4.143 4.320 0.034 0.000 0.217 237 A C 2.552 180.151 177.584 0.025 0.000 1.186 237 A CA 1.978 54.047 52.037 0.054 0.000 0.624 237 A CB -0.916 18.091 19.000 0.013 0.000 0.822 237 A HN 0.436 nan 8.150 nan 0.000 0.444 238 A N -0.267 122.557 122.820 0.007 0.000 1.933 238 A HA -0.189 4.152 4.320 0.034 0.000 0.218 238 A C 2.129 179.692 177.584 -0.036 0.000 1.175 238 A CA 2.059 54.085 52.037 -0.018 0.000 0.628 238 A CB -0.478 18.512 19.000 -0.017 0.000 0.814 238 A HN 0.582 nan 8.150 nan 0.000 0.444 239 K N -1.180 119.192 120.400 -0.047 0.000 2.097 239 K HA -0.193 4.148 4.320 0.034 0.000 0.206 239 K C 1.378 177.845 176.600 -0.223 0.000 1.049 239 K CA 1.552 57.757 56.287 -0.137 0.000 0.933 239 K CB -0.236 32.156 32.500 -0.180 0.000 0.717 239 K HN 0.661 nan 8.250 nan 0.000 0.442 240 H N 0.519 119.556 119.070 -0.056 0.000 2.539 240 H HA 0.105 4.682 4.556 0.035 0.000 0.269 240 H C -0.141 175.082 175.328 -0.175 0.000 0.980 240 H CA 0.210 56.199 56.048 -0.100 0.000 1.152 240 H CB 0.267 29.955 29.762 -0.123 0.000 1.407 240 H HN 0.294 nan 8.280 nan 0.000 0.564 241 N N 1.738 120.405 118.700 -0.055 0.000 2.727 241 N HA -0.161 4.600 4.740 0.034 0.000 0.249 241 N C -0.433 174.992 175.510 -0.143 0.000 1.048 241 N CA 0.862 53.863 53.050 -0.080 0.000 0.714 241 N CB -0.525 37.922 38.487 -0.066 0.000 0.959 241 N HN 0.380 nan 8.380 nan 0.000 0.544 242 K N -0.291 120.007 120.400 -0.170 0.000 2.395 242 K HA 0.503 4.843 4.320 0.034 0.000 0.245 242 K C 0.802 177.333 176.600 -0.115 0.000 1.017 242 K CA -0.463 55.683 56.287 -0.236 0.000 0.852 242 K CB 0.988 33.169 32.500 -0.531 0.000 1.311 242 K HN 0.184 nan 8.250 nan 0.000 0.452 243 T N -2.759 111.746 114.554 -0.082 0.000 2.849 243 T HA 0.056 4.427 4.350 0.034 0.000 0.284 243 T C 1.340 176.033 174.700 -0.013 0.000 1.004 243 T CA -0.060 62.021 62.100 -0.032 0.000 1.021 243 T CB 1.021 69.882 68.868 -0.010 0.000 1.013 243 T HN 0.495 nan 8.240 nan 0.000 0.527 244 T N 0.442 114.995 114.554 -0.002 0.000 2.788 244 T HA -0.079 4.292 4.350 0.034 0.000 0.268 244 T C 2.206 176.918 174.700 0.021 0.000 1.044 244 T CA 1.718 63.822 62.100 0.007 0.000 1.139 244 T CB -1.091 67.775 68.868 -0.003 0.000 0.867 244 T HN 0.789 nan 8.240 nan 0.000 0.454 245 A N 0.768 123.603 122.820 0.025 0.000 1.908 245 A HA -0.157 4.183 4.320 0.034 0.000 0.218 245 A C 2.251 179.874 177.584 0.064 0.000 1.181 245 A CA 1.935 53.997 52.037 0.043 0.000 0.627 245 A CB -0.741 18.286 19.000 0.044 0.000 0.818 245 A HN 0.680 nan 8.150 nan 0.000 0.445 246 Q N -0.606 119.233 119.800 0.065 0.000 2.124 246 Q HA -0.117 4.244 4.340 0.034 0.000 0.202 246 Q C 2.126 178.245 176.000 0.198 0.000 0.977 246 Q CA 1.608 57.481 55.803 0.116 0.000 0.850 246 Q CB -0.362 28.420 28.738 0.072 0.000 0.901 246 Q HN 0.498 nan 8.270 nan 0.000 0.429 247 V N 1.027 121.031 119.914 0.150 0.000 2.343 247 V HA -0.258 3.882 4.120 0.034 0.000 0.247 247 V C 2.122 178.287 176.094 0.119 0.000 1.051 247 V CA 1.556 63.951 62.300 0.158 0.000 1.036 247 V CB -0.449 31.425 31.823 0.085 0.000 0.654 247 V HN 0.363 nan 8.190 nan 0.000 0.451 248 L N -0.890 120.387 121.223 0.091 0.000 2.191 248 L HA -0.149 4.212 4.340 0.034 0.000 0.212 248 L C 2.214 179.170 176.870 0.144 0.000 1.103 248 L CA 1.426 56.337 54.840 0.117 0.000 0.769 248 L CB -0.389 41.716 42.059 0.076 0.000 0.908 248 L HN 0.301 nan 8.230 nan 0.000 0.438 249 I N -0.951 119.672 120.570 0.088 0.000 2.400 249 I HA -0.177 4.014 4.170 0.034 0.000 0.248 249 I C 2.686 178.774 176.117 -0.047 0.000 1.109 249 I CA 0.492 61.808 61.300 0.026 0.000 1.425 249 I CB -0.099 37.905 38.000 0.007 0.000 1.094 249 I HN 0.120 nan 8.210 nan 0.000 0.425 250 R N 1.095 121.559 120.500 -0.061 0.000 2.120 250 R HA -0.203 4.158 4.340 0.034 0.000 0.234 250 R C 2.147 178.386 176.300 -0.101 0.000 1.123 250 R CA 1.434 57.407 56.100 -0.212 0.000 0.975 250 R CB -0.824 29.243 30.300 -0.388 0.000 0.866 250 R HN 0.254 nan 8.270 nan 0.000 0.446 251 F N 2.425 122.294 119.950 -0.133 0.000 2.043 251 F HA -0.119 4.429 4.527 0.035 0.000 0.297 251 F C -1.004 174.735 175.800 -0.102 0.000 1.121 251 F CA 1.476 59.414 58.000 -0.102 0.000 1.199 251 F CB -1.216 37.753 39.000 -0.051 0.000 0.968 251 F HN 0.096 nan 8.300 nan 0.000 0.478 252 P HA -0.181 nan 4.420 nan 0.000 0.218 252 P C 1.994 179.139 177.300 -0.257 0.000 1.149 252 P CA 1.967 64.842 63.100 -0.375 0.000 0.817 252 P CB -0.387 31.188 31.700 -0.209 0.000 0.785 253 M N -0.433 119.039 119.600 -0.212 0.000 2.108 253 M HA -0.186 4.315 4.480 0.034 0.000 0.261 253 M C 2.207 178.388 176.300 -0.198 0.000 1.066 253 M CA 1.889 57.062 55.300 -0.212 0.000 1.107 253 M CB -0.924 31.501 32.600 -0.292 0.000 1.356 253 M HN -0.023 nan 8.290 nan 0.000 0.406 254 Q N -0.281 119.398 119.800 -0.202 0.000 2.482 254 Q HA -0.011 4.350 4.340 0.034 0.000 0.209 254 Q C 1.193 177.099 176.000 -0.158 0.000 0.961 254 Q CA 0.430 56.135 55.803 -0.163 0.000 0.945 254 Q CB 0.119 28.776 28.738 -0.134 0.000 1.012 254 Q HN 0.509 nan 8.270 nan 0.000 0.515 255 R N 0.354 120.728 120.500 -0.210 0.000 2.359 255 R HA 0.071 4.431 4.340 0.034 0.000 0.231 255 R C 0.135 176.342 176.300 -0.156 0.000 0.913 255 R CA -0.001 55.978 56.100 -0.202 0.000 1.075 255 R CB 0.046 30.164 30.300 -0.304 0.000 1.087 255 R HN 0.146 nan 8.270 nan 0.000 0.515 256 N N 0.460 119.078 118.700 -0.137 0.000 2.776 256 N HA -0.155 4.605 4.740 0.034 0.000 0.250 256 N C -0.971 174.475 175.510 -0.107 0.000 1.112 256 N CA 0.556 53.541 53.050 -0.108 0.000 0.733 256 N CB -1.113 37.320 38.487 -0.089 0.000 1.097 256 N HN 0.196 nan 8.380 nan 0.000 0.558 257 L N -0.466 120.681 121.223 -0.126 0.000 2.399 257 L HA 0.573 4.933 4.340 0.034 0.000 0.265 257 L C 0.878 177.701 176.870 -0.079 0.000 1.089 257 L CA -1.198 53.579 54.840 -0.106 0.000 0.802 257 L CB 1.099 43.079 42.059 -0.132 0.000 1.180 257 L HN -0.189 nan 8.230 nan 0.000 0.454 258 V N 1.757 121.646 119.914 -0.041 0.000 2.686 258 V HA 0.429 4.569 4.120 0.034 0.000 0.295 258 V C -0.045 176.064 176.094 0.026 0.000 1.057 258 V CA -0.445 61.861 62.300 0.009 0.000 1.012 258 V CB 2.063 33.916 31.823 0.050 0.000 1.006 258 V HN 0.478 nan 8.190 nan 0.000 0.477 259 V N 5.785 125.723 119.914 0.040 0.000 2.841 259 V HA 0.621 4.761 4.120 0.034 0.000 0.310 259 V C -0.607 175.523 176.094 0.061 0.000 1.090 259 V CA -0.543 61.784 62.300 0.045 0.000 0.930 259 V CB 2.073 33.898 31.823 0.002 0.000 1.014 259 V HN 0.806 nan 8.190 nan 0.000 0.425 260 I N 4.060 124.685 120.570 0.092 0.000 2.956 260 I HA 0.540 4.731 4.170 0.034 0.000 0.311 260 I C -2.574 173.618 176.117 0.125 0.000 1.436 260 I CA -1.763 59.584 61.300 0.078 0.000 0.872 260 I CB 1.280 39.320 38.000 0.066 0.000 2.099 260 I HN 0.376 nan 8.210 nan 0.000 0.624 261 P HA -0.007 nan 4.420 nan 0.000 0.266 261 P C -0.601 176.763 177.300 0.108 0.000 1.195 261 P CA 0.133 63.312 63.100 0.131 0.000 0.768 261 P CB 1.137 32.920 31.700 0.139 0.000 0.838 262 K N 2.135 122.578 120.400 0.072 0.000 2.156 262 K HA 0.462 4.803 4.320 0.034 0.000 0.271 262 K C -0.911 175.686 176.600 -0.006 0.000 0.995 262 K CA -0.377 55.921 56.287 0.019 0.000 0.890 262 K CB 0.927 33.422 32.500 -0.009 0.000 1.073 262 K HN 0.485 nan 8.250 nan 0.000 0.454 263 S N 2.171 117.853 115.700 -0.031 0.000 2.537 263 S HA 0.345 4.835 4.470 0.034 0.000 0.270 263 S C -0.187 174.375 174.600 -0.063 0.000 1.142 263 S CA -0.530 57.647 58.200 -0.040 0.000 0.870 263 S CB 1.210 64.405 63.200 -0.008 0.000 1.112 263 S HN 0.419 nan 8.310 nan 0.000 0.466 264 V N 0.798 120.676 119.914 -0.060 0.000 3.483 264 V HA 0.453 4.593 4.120 0.034 0.000 0.301 264 V C 0.276 176.343 176.094 -0.044 0.000 1.389 264 V CA -0.001 62.264 62.300 -0.058 0.000 1.101 264 V CB -0.019 31.768 31.823 -0.059 0.000 0.971 264 V HN 0.691 nan 8.190 nan 0.000 0.434 265 T N 3.456 117.990 114.554 -0.033 0.000 2.733 265 T HA 0.381 4.752 4.350 0.034 0.000 0.294 265 T C -1.764 172.930 174.700 -0.010 0.000 0.956 265 T CA -0.710 61.378 62.100 -0.019 0.000 0.987 265 T CB 1.657 70.517 68.868 -0.013 0.000 0.920 265 T HN 0.182 nan 8.240 nan 0.000 0.470 266 P HA -0.111 nan 4.420 nan 0.000 0.216 266 P C 1.245 178.558 177.300 0.023 0.000 1.153 266 P CA 0.989 64.089 63.100 -0.001 0.000 0.858 266 P CB 0.291 31.989 31.700 -0.003 0.000 0.789 267 E N -0.852 119.362 120.200 0.023 0.000 2.106 267 E HA -0.130 4.241 4.350 0.034 0.000 0.192 267 E C 2.065 178.698 176.600 0.055 0.000 0.984 267 E CA 1.080 57.502 56.400 0.037 0.000 0.806 267 E CB -0.516 29.199 29.700 0.025 0.000 0.750 267 E HN 0.223 nan 8.360 nan 0.000 0.458 268 R N -0.006 120.522 120.500 0.047 0.000 2.090 268 R HA 0.052 4.413 4.340 0.034 0.000 0.228 268 R C 2.347 178.713 176.300 0.110 0.000 1.110 268 R CA 0.909 57.048 56.100 0.065 0.000 0.973 268 R CB -0.327 29.998 30.300 0.041 0.000 0.869 268 R HN 0.178 nan 8.270 nan 0.000 0.440 269 I N 0.807 121.431 120.570 0.090 0.000 2.151 269 I HA -0.334 3.856 4.170 0.034 0.000 0.243 269 I C 2.588 178.883 176.117 0.298 0.000 1.080 269 I CA 1.634 63.015 61.300 0.134 0.000 1.339 269 I CB -0.401 37.588 38.000 -0.017 0.000 1.039 269 I HN 0.218 nan 8.210 nan 0.000 0.409 270 A N -0.184 122.757 122.820 0.202 0.000 1.897 270 A HA -0.224 4.117 4.320 0.034 0.000 0.215 270 A C 2.314 180.042 177.584 0.240 0.000 1.181 270 A CA 1.624 53.795 52.037 0.223 0.000 0.620 270 A CB -0.585 18.492 19.000 0.129 0.000 0.821 270 A HN 0.461 nan 8.150 nan 0.000 0.443 271 E N -0.027 120.278 120.200 0.175 0.000 2.110 271 E HA -0.208 4.162 4.350 0.034 0.000 0.193 271 E C 1.566 178.269 176.600 0.172 0.000 0.988 271 E CA 1.173 57.659 56.400 0.145 0.000 0.804 271 E CB -0.108 29.648 29.700 0.093 0.000 0.745 271 E HN 0.531 nan 8.360 nan 0.000 0.458 272 N N 0.064 118.891 118.700 0.212 0.000 2.223 272 N HA -0.168 4.593 4.740 0.034 0.000 0.185 272 N C 1.342 176.970 175.510 0.197 0.000 1.016 272 N CA 0.750 53.926 53.050 0.209 0.000 0.863 272 N CB -0.349 38.294 38.487 0.259 0.000 0.983 272 N HN 0.190 nan 8.380 nan 0.000 0.429 273 F N 1.343 121.340 119.950 0.078 0.000 2.558 273 F HA 0.093 4.640 4.527 0.034 0.000 0.298 273 F C 0.599 176.460 175.800 0.103 0.000 1.119 273 F CA 0.518 58.498 58.000 -0.034 0.000 1.451 273 F CB 0.194 39.110 39.000 -0.140 0.000 1.091 273 F HN -0.183 nan 8.300 nan 0.000 0.563 274 K N 0.933 121.421 120.400 0.146 0.000 2.751 274 K HA 0.178 4.519 4.320 0.034 0.000 0.252 274 K C 0.437 177.112 176.600 0.126 0.000 1.277 274 K CA 0.105 56.474 56.287 0.136 0.000 1.226 274 K CB 0.150 32.736 32.500 0.143 0.000 1.658 274 K HN 0.190 nan 8.250 nan 0.000 0.303 275 V N -3.027 116.889 119.914 0.003 0.000 3.330 275 V HA 0.210 4.350 4.120 0.034 0.000 0.309 275 V C 0.591 176.467 176.094 -0.363 0.000 1.481 275 V CA -0.152 62.102 62.300 -0.077 0.000 1.068 275 V CB -0.544 31.109 31.823 -0.283 0.000 0.935 275 V HN 0.283 nan 8.190 nan 0.000 0.453 276 F N 2.581 122.441 119.950 -0.151 0.000 2.727 276 F HA 0.347 4.895 4.527 0.034 0.000 0.302 276 F C 1.501 177.240 175.800 -0.103 0.000 1.097 276 F CA 0.483 58.372 58.000 -0.185 0.000 1.330 276 F CB 0.583 39.458 39.000 -0.208 0.000 1.084 276 F HN 0.398 nan 8.300 nan 0.000 0.578 277 D N -0.364 120.117 120.400 0.136 0.000 2.599 277 D HA 0.084 4.745 4.640 0.034 0.000 0.249 277 D C -0.162 176.274 176.300 0.227 0.000 1.313 277 D CA -0.038 54.053 54.000 0.152 0.000 0.815 277 D CB -0.565 40.328 40.800 0.155 0.000 1.077 277 D HN 0.196 nan 8.370 nan 0.000 0.492 278 F N -0.927 119.008 119.950 -0.025 0.000 2.715 278 F HA 0.775 5.323 4.527 0.035 0.000 0.318 278 F C -1.400 174.358 175.800 -0.069 0.000 1.141 278 F CA -1.097 56.887 58.000 -0.028 0.000 0.950 278 F CB 1.329 40.312 39.000 -0.028 0.000 1.374 278 F HN -0.278 nan 8.300 nan 0.000 0.477 279 E N 2.014 122.193 120.200 -0.035 0.000 2.278 279 E HA 0.406 4.777 4.350 0.034 0.000 0.272 279 E C -1.483 175.053 176.600 -0.106 0.000 0.890 279 E CA -0.746 55.547 56.400 -0.179 0.000 0.770 279 E CB 2.966 32.637 29.700 -0.049 0.000 1.212 279 E HN 0.620 nan 8.360 nan 0.000 0.415 280 L N 2.307 123.404 121.223 -0.210 0.000 2.416 280 L HA 0.143 4.503 4.340 0.034 0.000 0.272 280 L C 1.027 177.909 176.870 0.019 0.000 1.161 280 L CA -0.147 54.630 54.840 -0.106 0.000 0.845 280 L CB 0.569 42.577 42.059 -0.085 0.000 1.119 280 L HN 0.566 nan 8.230 nan 0.000 0.464 281 S N 0.570 116.335 115.700 0.109 0.000 2.608 281 S HA 0.051 4.542 4.470 0.034 0.000 0.261 281 S C 1.283 175.909 174.600 0.044 0.000 1.314 281 S CA -0.205 58.041 58.200 0.078 0.000 0.992 281 S CB 1.314 64.570 63.200 0.094 0.000 0.935 281 S HN 0.753 nan 8.310 nan 0.000 0.564 282 S N 0.173 115.890 115.700 0.028 0.000 2.383 282 S HA -0.274 4.216 4.470 0.034 0.000 0.229 282 S C 1.898 176.509 174.600 0.018 0.000 1.030 282 S CA 1.348 59.559 58.200 0.019 0.000 1.002 282 S CB -0.934 62.271 63.200 0.009 0.000 0.829 282 S HN 0.847 nan 8.310 nan 0.000 0.467 283 Q N 1.073 120.886 119.800 0.021 0.000 2.084 283 Q HA -0.186 4.175 4.340 0.034 0.000 0.202 283 Q C 1.409 177.411 176.000 0.004 0.000 0.978 283 Q CA 1.835 57.645 55.803 0.011 0.000 0.844 283 Q CB -0.280 28.468 28.738 0.017 0.000 0.898 283 Q HN 0.552 nan 8.270 nan 0.000 0.426 284 D N 0.032 120.451 120.400 0.031 0.000 2.104 284 D HA -0.187 4.473 4.640 0.034 0.000 0.194 284 D C 1.939 178.220 176.300 -0.032 0.000 0.994 284 D CA 1.202 55.215 54.000 0.022 0.000 0.830 284 D CB -0.110 40.745 40.800 0.093 0.000 0.959 284 D HN 0.329 nan 8.370 nan 0.000 0.452 285 M N 0.469 120.082 119.600 0.022 0.000 2.086 285 M HA -0.102 4.399 4.480 0.034 0.000 0.261 285 M C 2.265 178.593 176.300 0.046 0.000 1.067 285 M CA 1.234 56.588 55.300 0.090 0.000 1.116 285 M CB -1.385 31.281 32.600 0.110 0.000 1.348 285 M HN -0.041 nan 8.290 nan 0.000 0.407 286 T N 0.442 114.994 114.554 -0.002 0.000 2.821 286 T HA -0.099 4.272 4.350 0.034 0.000 0.267 286 T C 1.830 176.456 174.700 -0.123 0.000 1.046 286 T CA 1.843 63.924 62.100 -0.032 0.000 1.139 286 T CB -0.306 68.550 68.868 -0.020 0.000 0.871 286 T HN 0.413 nan 8.240 nan 0.000 0.454 287 T N 2.451 116.904 114.554 -0.169 0.000 2.708 287 T HA 0.033 4.404 4.350 0.034 0.000 0.266 287 T C 1.981 176.240 174.700 -0.735 0.000 1.037 287 T CA 0.894 62.801 62.100 -0.322 0.000 1.146 287 T CB -0.461 68.292 68.868 -0.192 0.000 0.865 287 T HN 0.245 nan 8.240 nan 0.000 0.435 288 L N 0.395 121.251 121.223 -0.611 0.000 2.046 288 L HA -0.043 4.318 4.340 0.034 0.000 0.208 288 L C 2.445 178.979 176.870 -0.561 0.000 1.077 288 L CA 1.056 55.401 54.840 -0.825 0.000 0.747 288 L CB -0.581 40.836 42.059 -1.069 0.000 0.896 288 L HN 0.245 nan 8.230 nan 0.000 0.432 289 L N -0.445 120.659 121.223 -0.198 0.000 2.131 289 L HA -0.192 4.168 4.340 0.034 0.000 0.210 289 L C 2.765 179.613 176.870 -0.037 0.000 1.092 289 L CA 1.375 56.239 54.840 0.040 0.000 0.759 289 L CB -0.556 41.561 42.059 0.097 0.000 0.903 289 L HN 0.406 nan 8.230 nan 0.000 0.435 290 S N -1.192 114.396 115.700 -0.187 0.000 2.507 290 S HA -0.165 4.326 4.470 0.034 0.000 0.235 290 S C 1.603 176.261 174.600 0.096 0.000 0.988 290 S CA 0.554 58.708 58.200 -0.076 0.000 0.944 290 S CB -0.460 62.678 63.200 -0.104 0.000 0.762 290 S HN 0.391 nan 8.310 nan 0.000 0.526 291 Y N 2.031 122.387 120.300 0.093 0.000 2.529 291 Y HA 0.372 4.943 4.550 0.034 0.000 0.290 291 Y C 0.963 177.010 175.900 0.244 0.000 1.177 291 Y CA -1.586 56.612 58.100 0.164 0.000 1.305 291 Y CB -1.633 36.946 38.460 0.198 0.000 1.047 291 Y HN 0.342 nan 8.280 nan 0.000 0.522 292 N N 1.903 120.789 118.700 0.310 0.000 2.412 292 N HA -0.051 4.709 4.740 0.034 0.000 0.254 292 N C 0.466 176.113 175.510 0.228 0.000 1.232 292 N CA 0.394 53.612 53.050 0.280 0.000 0.880 292 N CB 0.428 39.022 38.487 0.178 0.000 1.076 292 N HN 0.280 nan 8.380 nan 0.000 0.458 293 R N 1.582 122.231 120.500 0.247 0.000 2.549 293 R HA 0.282 4.642 4.340 0.034 0.000 0.399 293 R C -0.397 176.030 176.300 0.212 0.000 0.964 293 R CA -0.593 55.609 56.100 0.169 0.000 1.173 293 R CB -0.167 30.175 30.300 0.069 0.000 1.535 293 R HN 0.481 nan 8.270 nan 0.000 0.551 294 N N 0.686 119.519 118.700 0.222 0.000 2.721 294 N HA -0.213 4.548 4.740 0.034 0.000 0.249 294 N C -1.208 174.448 175.510 0.245 0.000 1.072 294 N CA 1.103 54.263 53.050 0.183 0.000 0.710 294 N CB -1.058 37.505 38.487 0.128 0.000 0.993 294 N HN 0.452 nan 8.380 nan 0.000 0.547 295 W N 2.102 123.491 121.300 0.149 0.000 2.360 295 W HA 0.306 4.988 4.660 0.037 0.000 0.344 295 W C 0.581 177.243 176.519 0.238 0.000 1.025 295 W CA -0.829 56.621 57.345 0.174 0.000 1.480 295 W CB 0.239 29.803 29.460 0.173 0.000 1.350 295 W HN 0.002 nan 8.180 nan 0.000 0.382 296 R N 5.255 125.633 120.500 -0.204 0.000 2.202 296 R HA 0.220 4.581 4.340 0.034 0.000 0.334 296 R C 0.986 177.046 176.300 -0.400 0.000 1.036 296 R CA 0.023 55.968 56.100 -0.258 0.000 0.878 296 R CB 1.089 31.230 30.300 -0.266 0.000 1.067 296 R HN 0.575 nan 8.270 nan 0.000 0.457 297 V N 1.955 121.686 119.914 -0.305 0.000 2.788 297 V HA 0.078 4.218 4.120 0.034 0.000 0.251 297 V C 0.651 176.958 176.094 0.354 0.000 1.068 297 V CA 0.368 62.601 62.300 -0.112 0.000 1.090 297 V CB 0.171 31.920 31.823 -0.124 0.000 0.710 297 V HN 0.685 nan 8.190 nan 0.000 0.467 298 C N 2.542 122.057 119.300 0.359 0.000 2.206 298 C HA 0.870 5.351 4.460 0.034 0.000 0.324 298 C C 0.391 175.645 174.990 0.440 0.000 1.120 298 C CA 0.141 59.501 59.018 0.570 0.000 1.546 298 C CB -1.472 26.737 27.740 0.782 0.000 2.023 298 C HN 0.901 nan 8.230 nan 0.000 0.448 299 A N 4.738 127.687 122.820 0.216 0.000 2.609 299 A HA 0.889 5.230 4.320 0.034 0.000 0.291 299 A C -1.853 175.692 177.584 -0.064 0.000 1.096 299 A CA -0.521 51.657 52.037 0.234 0.000 0.684 299 A CB 1.382 20.495 19.000 0.188 0.000 1.282 299 A HN 0.980 nan 8.150 nan 0.000 0.412 300 L N 1.173 122.411 121.223 0.025 0.000 2.661 300 L HA 0.423 4.784 4.340 0.034 0.000 0.263 300 L C 0.121 176.883 176.870 -0.181 0.000 0.956 300 L CA -0.450 54.282 54.840 -0.181 0.000 0.918 300 L CB 1.595 43.525 42.059 -0.215 0.000 1.280 300 L HN 0.819 nan 8.230 nan 0.000 0.416 301 L N 3.073 124.177 121.223 -0.198 0.000 2.079 301 L HA -0.103 4.258 4.340 0.034 0.000 0.210 301 L C 2.240 178.984 176.870 -0.209 0.000 1.081 301 L CA 2.490 57.219 54.840 -0.186 0.000 0.752 301 L CB -0.231 41.751 42.059 -0.129 0.000 0.896 301 L HN 0.912 nan 8.230 nan 0.000 0.433 302 S N -2.671 112.913 115.700 -0.193 0.000 2.442 302 S HA -0.188 4.303 4.470 0.034 0.000 0.236 302 S C 1.762 176.255 174.600 -0.178 0.000 1.007 302 S CA 1.127 59.225 58.200 -0.169 0.000 0.965 302 S CB -1.307 61.794 63.200 -0.166 0.000 0.773 302 S HN 0.545 nan 8.310 nan 0.000 0.504 303 C N 2.132 121.305 119.300 -0.212 0.000 2.926 303 C HA 0.278 4.758 4.460 0.034 0.000 0.272 303 C C 2.771 177.517 174.990 -0.407 0.000 1.249 303 C CA 0.215 59.131 59.018 -0.171 0.000 1.691 303 C CB -1.110 26.645 27.740 0.024 0.000 1.983 303 C HN 0.840 nan 8.230 nan 0.000 0.615 304 T N -0.290 113.841 114.554 -0.704 0.000 3.051 304 T HA -0.111 4.259 4.350 0.034 0.000 0.269 304 T C 1.576 176.117 174.700 -0.265 0.000 1.127 304 T CA 1.638 63.165 62.100 -0.955 0.000 1.107 304 T CB -0.454 68.067 68.868 -0.579 0.000 0.898 304 T HN 0.589 nan 8.240 nan 0.000 0.517 305 S N -0.120 115.493 115.700 -0.145 0.000 2.522 305 S HA -0.009 4.482 4.470 0.034 0.000 0.227 305 S C 0.837 175.472 174.600 0.058 0.000 0.986 305 S CA -0.342 57.837 58.200 -0.034 0.000 0.929 305 S CB -0.703 62.459 63.200 -0.062 0.000 0.769 305 S HN 0.715 nan 8.310 nan 0.000 0.529 306 H N 3.103 122.186 119.070 0.022 0.000 2.582 306 H HA 0.215 4.789 4.556 0.030 0.000 0.345 306 H C 1.344 176.768 175.328 0.161 0.000 1.104 306 H CA 0.390 56.488 56.048 0.083 0.000 1.390 306 H CB 1.179 31.010 29.762 0.114 0.000 1.461 306 H HN 0.381 nan 8.280 nan 0.000 0.551 307 K N 2.793 123.271 120.400 0.130 0.000 2.280 307 K HA -0.098 4.243 4.320 0.034 0.000 0.202 307 K C -0.180 176.619 176.600 0.331 0.000 1.047 307 K CA 1.555 57.965 56.287 0.206 0.000 0.942 307 K CB 0.341 32.871 32.500 0.050 0.000 0.739 307 K HN 0.391 nan 8.250 nan 0.000 0.457 308 D N 0.138 120.851 120.400 0.522 0.000 2.402 308 D HA -0.003 4.657 4.640 0.034 0.000 0.216 308 D C -0.627 175.694 176.300 0.035 0.000 1.128 308 D CA -0.316 53.796 54.000 0.187 0.000 0.833 308 D CB -0.169 40.675 40.800 0.074 0.000 0.971 308 D HN 0.179 nan 8.370 nan 0.000 0.503 309 Y N 3.282 123.605 120.300 0.038 0.000 2.717 309 Y HA 0.028 4.596 4.550 0.031 0.000 0.330 309 Y C -1.329 174.356 175.900 -0.359 0.000 1.217 309 Y CA -0.999 56.980 58.100 -0.202 0.000 1.506 309 Y CB 1.063 39.414 38.460 -0.182 0.000 1.268 309 Y HN -0.077 nan 8.280 nan 0.000 0.561 310 P HA -0.005 nan 4.420 nan 0.000 0.239 310 P C -0.789 176.101 177.300 -0.683 0.000 1.188 310 P CA 0.703 63.314 63.100 -0.814 0.000 0.794 310 P CB 0.378 31.564 31.700 -0.856 0.000 0.937 311 F N 0.006 119.488 119.950 -0.780 0.000 2.450 311 F HA 0.375 4.926 4.527 0.040 0.000 0.332 311 F C 1.819 177.057 175.800 -0.937 0.000 1.093 311 F CA -0.873 56.791 58.000 -0.561 0.000 1.003 311 F CB 0.526 39.344 39.000 -0.303 0.000 1.151 311 F HN -0.136 nan 8.300 nan 0.000 0.474 312 H N -0.566 118.704 119.070 0.335 0.000 2.302 312 H HA 0.085 4.658 4.556 0.029 0.000 0.252 312 H C 0.118 175.562 175.328 0.194 0.000 1.017 312 H CA 0.214 56.407 56.048 0.241 0.000 1.404 312 H CB -0.638 29.218 29.762 0.157 0.000 1.394 312 H HN 0.332 nan 8.280 nan 0.000 0.560 313 E N 1.199 122.263 120.200 1.439 0.000 3.014 313 E HA -0.160 4.211 4.350 0.034 0.000 0.293 313 E C 1.491 178.392 176.600 0.501 0.000 0.949 313 E CA 0.840 57.630 56.400 0.650 0.000 0.993 313 E CB 0.755 30.533 29.700 0.131 0.000 1.019 313 E HN 0.550 nan 8.360 nan 0.000 0.480 314 E N 0.928 121.319 120.200 0.318 0.000 2.077 314 E HA -0.095 4.275 4.350 0.034 0.000 0.193 314 E C 0.553 177.383 176.600 0.383 0.000 0.989 314 E CA 1.922 58.513 56.400 0.317 0.000 0.800 314 E CB -0.178 29.712 29.700 0.316 0.000 0.746 314 E HN 0.507 nan 8.360 nan 0.000 0.452 315 F N 0.000 120.023 119.950 0.122 0.000 2.286 315 F HA 0.000 4.549 4.527 0.037 0.000 0.279 315 F CA 0.000 58.073 58.000 0.122 0.000 1.383 315 F CB 0.000 39.069 39.000 0.115 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574