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 2pf8_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 0.000 176.368 176.300 0.114 0.000 1.140 0 M CA 0.000 55.336 55.300 0.060 0.000 0.988 0 M CB 0.000 32.606 32.600 0.009 0.000 1.302 1 A N 1.470 124.317 122.820 0.045 0.000 2.520 1 A HA 0.347 4.684 4.320 0.027 0.000 0.235 1 A C 0.932 178.555 177.584 0.065 0.000 1.065 1 A CA 0.597 52.647 52.037 0.023 0.000 0.764 1 A CB -0.004 18.996 19.000 -0.000 0.000 1.002 1 A HN 1.086 nan 8.150 nan 0.000 0.502 2 S N 1.809 117.503 115.700 -0.010 0.000 2.501 2 S HA 0.116 4.602 4.470 0.027 0.000 0.220 2 S C 0.778 175.402 174.600 0.041 0.000 0.997 2 S CA 0.198 58.389 58.200 -0.015 0.000 0.919 2 S CB 0.032 63.092 63.200 -0.234 0.000 0.778 2 S HN 0.719 nan 8.310 nan 0.000 0.523 3 R N -0.146 120.356 120.500 0.003 0.000 2.807 3 R HA 0.669 5.025 4.340 0.027 0.000 0.276 3 R C -1.465 174.813 176.300 -0.037 0.000 0.979 3 R CA -0.739 55.346 56.100 -0.026 0.000 0.928 3 R CB 1.924 32.202 30.300 -0.036 0.000 1.191 3 R HN 0.265 nan 8.270 nan 0.000 0.471 4 I N 1.985 122.513 120.570 -0.070 0.000 2.530 4 I HA 0.263 4.449 4.170 0.027 0.000 0.297 4 I C -1.003 175.073 176.117 -0.069 0.000 1.011 4 I CA -1.275 59.985 61.300 -0.066 0.000 1.107 4 I CB 1.640 39.597 38.000 -0.073 0.000 1.285 4 I HN 0.416 nan 8.210 nan 0.000 0.436 5 L N 8.043 129.240 121.223 -0.045 0.000 2.319 5 L HA 0.400 4.756 4.340 0.027 0.000 0.280 5 L C -0.889 175.965 176.870 -0.028 0.000 1.099 5 L CA 0.305 55.127 54.840 -0.030 0.000 0.828 5 L CB 0.538 42.585 42.059 -0.019 0.000 1.150 5 L HN 0.489 nan 8.230 nan 0.000 0.442 6 L N 4.038 125.253 121.223 -0.013 0.000 2.416 6 L HA 0.351 4.708 4.340 0.027 0.000 0.262 6 L C 1.098 177.974 176.870 0.010 0.000 1.093 6 L CA -0.706 54.135 54.840 0.001 0.000 0.801 6 L CB 0.684 42.763 42.059 0.033 0.000 1.191 6 L HN 0.756 nan 8.230 nan 0.000 0.459 7 N N 0.402 119.111 118.700 0.015 0.000 2.515 7 N HA -0.148 4.609 4.740 0.027 0.000 0.191 7 N C 0.586 176.118 175.510 0.036 0.000 1.182 7 N CA 0.337 53.400 53.050 0.022 0.000 0.879 7 N CB -0.538 37.961 38.487 0.021 0.000 0.984 7 N HN 0.645 nan 8.380 nan 0.000 0.453 8 N N -0.641 118.077 118.700 0.031 0.000 2.280 8 N HA 0.120 4.876 4.740 0.027 0.000 0.192 8 N C 1.099 176.612 175.510 0.006 0.000 1.109 8 N CA 0.520 53.578 53.050 0.013 0.000 0.855 8 N CB -0.176 38.301 38.487 -0.017 0.000 0.974 8 N HN 0.277 nan 8.380 nan 0.000 0.482 9 G N -0.886 107.922 108.800 0.014 0.000 2.199 9 G HA2 -0.190 3.786 3.960 0.027 0.000 0.254 9 G HA3 -0.190 3.786 3.960 0.027 0.000 0.254 9 G C 0.218 175.128 174.900 0.016 0.000 0.982 9 G CA 0.251 45.356 45.100 0.009 0.000 0.632 9 G HN 0.828 nan 8.290 nan 0.000 0.529 10 A N -0.119 122.723 122.820 0.036 0.000 2.279 10 A HA 0.769 5.106 4.320 0.027 0.000 0.303 10 A C 0.296 177.923 177.584 0.071 0.000 1.108 10 A CA -0.174 51.906 52.037 0.072 0.000 0.830 10 A CB 0.730 19.803 19.000 0.122 0.000 1.106 10 A HN 0.319 nan 8.150 nan 0.000 0.493 11 K N 0.667 121.112 120.400 0.075 0.000 2.182 11 K HA 0.500 4.836 4.320 0.027 0.000 0.262 11 K C -0.914 175.644 176.600 -0.069 0.000 0.957 11 K CA -0.126 56.164 56.287 0.006 0.000 0.842 11 K CB 1.852 34.357 32.500 0.007 0.000 1.099 11 K HN 0.759 nan 8.250 nan 0.000 0.438 12 M N 4.358 123.782 119.600 -0.293 0.000 2.243 12 M HA 0.350 4.846 4.480 0.027 0.000 0.324 12 M C -2.565 173.473 176.300 -0.435 0.000 1.031 12 M CA -2.102 52.716 55.300 -0.803 0.000 0.949 12 M CB 1.770 33.807 32.600 -0.939 0.000 1.615 12 M HN 0.196 nan 8.290 nan 0.000 0.430 13 P HA 0.041 nan 4.420 nan 0.000 0.267 13 P C 0.548 177.895 177.300 0.080 0.000 1.205 13 P CA 0.048 63.140 63.100 -0.014 0.000 0.765 13 P CB 0.174 31.963 31.700 0.148 0.000 0.828 14 I N 0.797 121.428 120.570 0.102 0.000 2.676 14 I HA 0.023 4.209 4.170 0.027 0.000 0.259 14 I C 0.222 176.419 176.117 0.132 0.000 1.194 14 I CA 1.140 62.491 61.300 0.085 0.000 1.473 14 I CB -0.082 37.935 38.000 0.028 0.000 1.096 14 I HN 0.124 nan 8.210 nan 0.000 0.443 15 L N 2.879 124.229 121.223 0.212 0.000 2.275 15 L HA 0.655 5.011 4.340 0.027 0.000 0.288 15 L C 0.273 177.266 176.870 0.205 0.000 1.046 15 L CA 0.215 55.155 54.840 0.168 0.000 0.805 15 L CB 0.938 43.086 42.059 0.148 0.000 1.193 15 L HN 0.287 nan 8.230 nan 0.000 0.426 16 G N 3.323 112.126 108.800 0.005 0.000 2.658 16 G HA2 0.530 4.506 3.960 0.027 0.000 0.292 16 G HA3 0.530 4.506 3.960 0.027 0.000 0.292 16 G C -1.808 173.163 174.900 0.117 0.000 1.320 16 G CA -0.579 44.391 45.100 -0.217 0.000 0.933 16 G HN 0.386 nan 8.290 nan 0.000 0.476 17 L N 1.450 122.730 121.223 0.095 0.000 2.264 17 L HA 0.701 5.057 4.340 0.027 0.000 0.289 17 L C 0.835 177.713 176.870 0.013 0.000 1.044 17 L CA -0.240 54.601 54.840 0.002 0.000 0.807 17 L CB 0.836 42.751 42.059 -0.241 0.000 1.192 17 L HN 0.646 nan 8.230 nan 0.000 0.425 18 G N 2.001 110.831 108.800 0.049 0.000 2.503 18 G HA2 0.414 4.391 3.960 0.027 0.000 0.257 18 G HA3 0.414 4.391 3.960 0.027 0.000 0.257 18 G C 0.439 175.376 174.900 0.061 0.000 1.214 18 G CA 0.309 45.462 45.100 0.089 0.000 0.839 18 G HN 0.812 nan 8.290 nan 0.000 0.559 19 T N -2.795 111.824 114.554 0.109 0.000 3.087 19 T HA 0.054 4.421 4.350 0.027 0.000 0.283 19 T C 0.122 174.816 174.700 -0.010 0.000 0.956 19 T CA -0.508 61.643 62.100 0.084 0.000 0.894 19 T CB -0.087 68.884 68.868 0.172 0.000 1.160 19 T HN 0.453 nan 8.240 nan 0.000 0.532 20 W N 3.904 124.907 121.300 -0.495 0.000 2.308 20 W HA 0.447 5.126 4.660 0.031 0.000 0.324 20 W C 0.552 176.850 176.519 -0.367 0.000 1.387 20 W CA -0.412 56.404 57.345 -0.882 0.000 1.250 20 W CB 0.067 28.868 29.460 -1.097 0.000 1.257 20 W HN 0.437 nan 8.180 nan 0.000 0.554 21 K N 2.032 122.158 120.400 -0.458 0.000 3.548 21 K HA -0.183 4.153 4.320 0.027 0.000 0.296 21 K C 0.308 176.766 176.600 -0.236 0.000 1.324 21 K CA 1.052 57.058 56.287 -0.467 0.000 0.976 21 K CB -1.849 30.189 32.500 -0.770 0.000 1.294 21 K HN 0.368 nan 8.250 nan 0.000 0.464 22 S N 2.602 118.215 115.700 -0.146 0.000 2.481 22 S HA 0.191 4.678 4.470 0.027 0.000 0.282 22 S C -2.169 172.405 174.600 -0.044 0.000 1.243 22 S CA -0.766 57.384 58.200 -0.084 0.000 1.078 22 S CB 0.543 63.716 63.200 -0.046 0.000 0.916 22 S HN 0.001 nan 8.310 nan 0.000 0.495 23 P HA 0.125 nan 4.420 nan 0.000 0.269 23 P C -1.818 175.480 177.300 -0.004 0.000 1.209 23 P CA -1.314 61.772 63.100 -0.025 0.000 0.776 23 P CB 0.126 31.807 31.700 -0.033 0.000 0.876 24 P HA -0.104 nan 4.420 nan 0.000 0.220 24 P C 1.292 178.598 177.300 0.010 0.000 1.148 24 P CA 1.570 64.682 63.100 0.020 0.000 0.803 24 P CB -0.311 31.406 31.700 0.029 0.000 0.782 25 G N -0.771 108.030 108.800 0.002 0.000 2.920 25 G HA2 -0.107 3.869 3.960 0.027 0.000 0.208 25 G HA3 -0.107 3.869 3.960 0.027 0.000 0.208 25 G C 1.293 176.189 174.900 -0.008 0.000 1.159 25 G CA 0.178 45.277 45.100 -0.002 0.000 0.784 25 G HN 0.322 nan 8.290 nan 0.000 0.535 26 Q N -1.071 118.722 119.800 -0.012 0.000 2.288 26 Q HA 0.215 4.571 4.340 0.027 0.000 0.256 26 Q C 2.150 178.137 176.000 -0.021 0.000 0.835 26 Q CA -0.113 55.679 55.803 -0.019 0.000 0.958 26 Q CB 0.608 29.329 28.738 -0.028 0.000 1.125 26 Q HN 0.242 nan 8.270 nan 0.000 0.513 27 V N 0.841 120.746 119.914 -0.014 0.000 2.667 27 V HA -0.186 3.950 4.120 0.027 0.000 0.252 27 V C 1.807 177.892 176.094 -0.014 0.000 1.065 27 V CA 2.124 64.415 62.300 -0.014 0.000 1.083 27 V CB -0.142 31.684 31.823 0.006 0.000 0.692 27 V HN 0.390 nan 8.190 nan 0.000 0.468 28 T N -0.054 114.496 114.554 -0.008 0.000 2.674 28 T HA -0.244 4.122 4.350 0.027 0.000 0.265 28 T C 1.757 176.445 174.700 -0.020 0.000 1.039 28 T CA 2.040 64.135 62.100 -0.010 0.000 1.150 28 T CB -0.251 68.615 68.868 -0.004 0.000 0.864 28 T HN 0.721 nan 8.240 nan 0.000 0.427 29 E N 0.954 121.142 120.200 -0.021 0.000 2.110 29 E HA -0.130 4.237 4.350 0.027 0.000 0.193 29 E C 2.364 178.940 176.600 -0.040 0.000 0.988 29 E CA 1.007 57.391 56.400 -0.026 0.000 0.804 29 E CB -0.239 29.448 29.700 -0.022 0.000 0.745 29 E HN 0.466 nan 8.360 nan 0.000 0.458 30 A N 0.519 123.310 122.820 -0.048 0.000 1.883 30 A HA -0.153 4.183 4.320 0.027 0.000 0.217 30 A C 2.405 179.926 177.584 -0.105 0.000 1.186 30 A CA 1.624 53.616 52.037 -0.075 0.000 0.624 30 A CB -0.691 18.264 19.000 -0.075 0.000 0.822 30 A HN 0.240 nan 8.150 nan 0.000 0.444 31 V N -0.028 119.837 119.914 -0.081 0.000 2.453 31 V HA -0.233 3.903 4.120 0.027 0.000 0.247 31 V C 2.411 178.462 176.094 -0.072 0.000 1.048 31 V CA 2.207 64.455 62.300 -0.087 0.000 1.049 31 V CB -0.655 31.142 31.823 -0.043 0.000 0.672 31 V HN 0.534 nan 8.190 nan 0.000 0.457 32 K N -0.171 120.200 120.400 -0.049 0.000 2.032 32 K HA -0.156 4.181 4.320 0.027 0.000 0.209 32 K C 2.100 178.674 176.600 -0.044 0.000 1.048 32 K CA 1.552 57.817 56.287 -0.037 0.000 0.927 32 K CB -0.476 32.009 32.500 -0.026 0.000 0.712 32 K HN 0.308 nan 8.250 nan 0.000 0.441 33 V N 1.417 121.300 119.914 -0.052 0.000 2.295 33 V HA -0.290 3.847 4.120 0.027 0.000 0.246 33 V C 2.370 178.425 176.094 -0.064 0.000 1.049 33 V CA 2.073 64.345 62.300 -0.047 0.000 1.024 33 V CB -0.741 31.057 31.823 -0.042 0.000 0.648 33 V HN 0.396 nan 8.190 nan 0.000 0.447 34 A N -0.040 122.694 122.820 -0.142 0.000 1.883 34 A HA -0.225 4.112 4.320 0.027 0.000 0.217 34 A C 2.181 179.740 177.584 -0.041 0.000 1.186 34 A CA 2.225 54.120 52.037 -0.237 0.000 0.624 34 A CB -0.611 18.029 19.000 -0.599 0.000 0.822 34 A HN 0.512 nan 8.150 nan 0.000 0.444 35 I N -0.206 120.336 120.570 -0.046 0.000 2.226 35 I HA -0.239 3.947 4.170 0.027 0.000 0.245 35 I C 1.805 177.903 176.117 -0.033 0.000 1.100 35 I CA 1.466 62.758 61.300 -0.014 0.000 1.374 35 I CB -0.502 37.493 38.000 -0.007 0.000 1.057 35 I HN 0.253 nan 8.210 nan 0.000 0.413 36 D N 0.434 120.815 120.400 -0.031 0.000 2.149 36 D HA -0.137 4.519 4.640 0.027 0.000 0.198 36 D C 2.043 178.319 176.300 -0.040 0.000 0.990 36 D CA 1.569 55.553 54.000 -0.027 0.000 0.839 36 D CB -0.120 40.670 40.800 -0.017 0.000 0.948 36 D HN 0.377 nan 8.370 nan 0.000 0.460 37 V N -3.826 116.056 119.914 -0.053 0.000 3.647 37 V HA 0.558 4.694 4.120 0.027 0.000 0.279 37 V C 1.318 177.223 176.094 -0.314 0.000 1.314 37 V CA 0.823 63.075 62.300 -0.081 0.000 1.125 37 V CB 0.410 32.238 31.823 0.009 0.000 0.907 37 V HN 0.224 nan 8.190 nan 0.000 0.434 38 G N -1.244 107.323 108.800 -0.388 0.000 2.367 38 G HA2 -0.187 3.789 3.960 0.027 0.000 0.181 38 G HA3 -0.187 3.789 3.960 0.027 0.000 0.181 38 G C -0.234 174.235 174.900 -0.718 0.000 1.000 38 G CA -0.138 44.602 45.100 -0.601 0.000 0.693 38 G HN 0.478 nan 8.290 nan 0.000 0.480 39 Y N 1.056 120.908 120.300 -0.747 0.000 2.597 39 Y HA 0.525 5.091 4.550 0.027 0.000 0.336 39 Y C 1.795 177.668 175.900 -0.045 0.000 1.216 39 Y CA 0.255 58.196 58.100 -0.266 0.000 1.463 39 Y CB 0.630 39.022 38.460 -0.114 0.000 1.303 39 Y HN 0.002 nan 8.280 nan 0.000 0.576 40 R N 0.434 121.094 120.500 0.266 0.000 2.521 40 R HA 0.060 4.417 4.340 0.027 0.000 0.289 40 R C -0.580 175.920 176.300 0.334 0.000 0.936 40 R CA -0.025 56.213 56.100 0.231 0.000 1.089 40 R CB 0.168 30.578 30.300 0.184 0.000 1.348 40 R HN 0.774 nan 8.270 nan 0.000 0.536 41 H N 0.852 120.084 119.070 0.269 0.000 2.547 41 H HA 0.429 5.001 4.556 0.027 0.000 0.342 41 H C -0.940 174.545 175.328 0.261 0.000 1.048 41 H CA -0.648 55.573 56.048 0.288 0.000 1.204 41 H CB 1.172 31.083 29.762 0.249 0.000 1.493 41 H HN -0.201 nan 8.280 nan 0.000 0.511 42 I N 4.357 125.184 120.570 0.429 0.000 2.465 42 I HA 0.115 4.301 4.170 0.027 0.000 0.291 42 I C -0.396 175.901 176.117 0.299 0.000 1.014 42 I CA -0.611 60.826 61.300 0.227 0.000 1.093 42 I CB 1.458 39.543 38.000 0.142 0.000 1.267 42 I HN 0.734 nan 8.210 nan 0.000 0.431 43 D N 5.071 125.590 120.400 0.199 0.000 2.274 43 D HA 0.535 5.192 4.640 0.027 0.000 0.239 43 D C -0.838 175.608 176.300 0.245 0.000 1.104 43 D CA 0.119 54.266 54.000 0.244 0.000 0.840 43 D CB 0.986 41.918 40.800 0.220 0.000 1.100 43 D HN 0.523 nan 8.370 nan 0.000 0.477 44 C N 2.780 122.197 119.300 0.196 0.000 2.973 44 C HA 1.047 5.524 4.460 0.027 0.000 0.329 44 C C -0.390 174.552 174.990 -0.080 0.000 1.327 44 C CA -0.583 58.531 59.018 0.161 0.000 1.632 44 C CB 1.000 28.805 27.740 0.109 0.000 2.098 44 C HN 0.801 nan 8.230 nan 0.000 0.469 45 A N -0.814 121.828 122.820 -0.298 0.000 2.594 45 A HA 0.581 4.917 4.320 0.027 0.000 0.296 45 A C -0.085 177.335 177.584 -0.275 0.000 1.061 45 A CA -0.249 51.489 52.037 -0.497 0.000 0.689 45 A CB 0.196 18.500 19.000 -1.160 0.000 1.280 45 A HN 1.072 nan 8.150 nan 0.000 0.406 46 H N 1.344 120.315 119.070 -0.165 0.000 2.352 46 H HA -0.110 4.462 4.556 0.027 0.000 0.299 46 H C 1.612 176.810 175.328 -0.217 0.000 1.097 46 H CA 3.100 59.085 56.048 -0.105 0.000 1.311 46 H CB 0.301 30.030 29.762 -0.054 0.000 1.377 46 H HN 0.465 nan 8.280 nan 0.000 0.504 47 V N 0.205 119.806 119.914 -0.521 0.000 2.913 47 V HA -0.215 3.922 4.120 0.027 0.000 0.260 47 V C 1.287 177.222 176.094 -0.265 0.000 1.098 47 V CA 1.359 63.101 62.300 -0.930 0.000 1.121 47 V CB -0.789 30.151 31.823 -1.472 0.000 0.714 47 V HN 0.518 nan 8.190 nan 0.000 0.487 48 Y N 0.325 120.558 120.300 -0.111 0.000 2.509 48 Y HA 0.039 4.606 4.550 0.029 0.000 0.293 48 Y C 1.884 177.822 175.900 0.063 0.000 1.133 48 Y CA 0.071 58.213 58.100 0.070 0.000 1.283 48 Y CB -0.854 37.700 38.460 0.158 0.000 1.001 48 Y HN 0.482 nan 8.280 nan 0.000 0.555 49 Q N -0.314 119.558 119.800 0.119 0.000 2.465 49 Q HA -0.252 4.105 4.340 0.027 0.000 0.248 49 Q C -0.074 175.988 176.000 0.104 0.000 0.819 49 Q CA 0.848 56.705 55.803 0.090 0.000 1.219 49 Q CB -2.022 26.797 28.738 0.134 0.000 1.472 49 Q HN 0.667 nan 8.270 nan 0.000 0.630 50 N N -1.543 117.234 118.700 0.129 0.000 2.240 50 N HA 0.105 4.861 4.740 0.027 0.000 0.240 50 N C 0.520 176.091 175.510 0.102 0.000 1.277 50 N CA -0.066 53.050 53.050 0.111 0.000 0.873 50 N CB 0.330 38.887 38.487 0.116 0.000 1.222 50 N HN 0.201 nan 8.380 nan 0.000 0.507 51 E N 0.426 120.686 120.200 0.100 0.000 2.150 51 E HA -0.163 4.203 4.350 0.027 0.000 0.193 51 E C 0.989 177.627 176.600 0.063 0.000 0.985 51 E CA 0.780 57.232 56.400 0.087 0.000 0.814 51 E CB -0.039 29.717 29.700 0.093 0.000 0.752 51 E HN 0.350 nan 8.360 nan 0.000 0.466 52 N N 1.330 120.067 118.700 0.063 0.000 2.069 52 N HA -0.201 4.555 4.740 0.027 0.000 0.191 52 N C 1.470 177.000 175.510 0.034 0.000 1.031 52 N CA 1.556 54.633 53.050 0.045 0.000 0.852 52 N CB 0.061 38.576 38.487 0.047 0.000 1.018 52 N HN 0.062 nan 8.380 nan 0.000 0.423 53 E N -0.650 119.573 120.200 0.038 0.000 2.107 53 E HA -0.029 4.338 4.350 0.027 0.000 0.191 53 E C 2.081 178.695 176.600 0.024 0.000 0.982 53 E CA 0.589 57.006 56.400 0.028 0.000 0.809 53 E CB -0.208 29.510 29.700 0.029 0.000 0.756 53 E HN 0.114 nan 8.360 nan 0.000 0.459 54 V N 0.698 120.634 119.914 0.036 0.000 2.287 54 V HA -0.238 3.899 4.120 0.027 0.000 0.248 54 V C 2.270 178.374 176.094 0.016 0.000 1.053 54 V CA 2.098 64.416 62.300 0.031 0.000 1.027 54 V CB -1.120 30.736 31.823 0.054 0.000 0.646 54 V HN 0.459 nan 8.190 nan 0.000 0.447 55 G N -0.404 108.405 108.800 0.016 0.000 2.422 55 G HA2 -0.205 3.772 3.960 0.027 0.000 0.218 55 G HA3 -0.205 3.772 3.960 0.027 0.000 0.218 55 G C 1.670 176.568 174.900 -0.004 0.000 1.146 55 G CA 1.153 46.253 45.100 -0.000 0.000 0.769 55 G HN 0.383 nan 8.290 nan 0.000 0.547 56 V N 1.541 121.457 119.914 0.002 0.000 2.332 56 V HA -0.198 3.938 4.120 0.027 0.000 0.248 56 V C 3.323 179.414 176.094 -0.005 0.000 1.055 56 V CA 2.159 64.458 62.300 -0.001 0.000 1.038 56 V CB -0.900 30.924 31.823 0.003 0.000 0.651 56 V HN 0.493 nan 8.190 nan 0.000 0.450 57 A N -0.141 122.677 122.820 -0.005 0.000 1.877 57 A HA -0.172 4.164 4.320 0.027 0.000 0.216 57 A C 2.177 179.754 177.584 -0.010 0.000 1.186 57 A CA 1.970 54.002 52.037 -0.009 0.000 0.620 57 A CB -0.553 18.440 19.000 -0.012 0.000 0.822 57 A HN 0.499 nan 8.150 nan 0.000 0.443 58 I N -0.578 119.986 120.570 -0.010 0.000 2.163 58 I HA -0.306 3.881 4.170 0.027 0.000 0.243 58 I C 2.725 178.831 176.117 -0.019 0.000 1.085 58 I CA 1.398 62.689 61.300 -0.014 0.000 1.347 58 I CB -0.375 37.612 38.000 -0.021 0.000 1.044 58 I HN 0.282 nan 8.210 nan 0.000 0.408 59 Q N 0.286 120.074 119.800 -0.020 0.000 2.084 59 Q HA -0.238 4.118 4.340 0.027 0.000 0.202 59 Q C 2.029 178.020 176.000 -0.014 0.000 0.978 59 Q CA 1.471 57.262 55.803 -0.020 0.000 0.844 59 Q CB -0.426 28.301 28.738 -0.019 0.000 0.898 59 Q HN 0.413 nan 8.270 nan 0.000 0.426 60 E N 0.608 120.802 120.200 -0.011 0.000 2.077 60 E HA -0.134 4.232 4.350 0.027 0.000 0.193 60 E C 1.541 178.137 176.600 -0.008 0.000 0.989 60 E CA 1.175 57.569 56.400 -0.009 0.000 0.800 60 E CB 0.118 29.813 29.700 -0.008 0.000 0.746 60 E HN 0.030 nan 8.360 nan 0.000 0.452 61 K N 0.003 120.398 120.400 -0.009 0.000 2.155 61 K HA -0.026 4.310 4.320 0.027 0.000 0.203 61 K C 2.234 178.831 176.600 -0.005 0.000 1.052 61 K CA 0.674 56.957 56.287 -0.007 0.000 0.948 61 K CB -0.307 32.189 32.500 -0.006 0.000 0.728 61 K HN 0.274 nan 8.250 nan 0.000 0.448 62 L N 0.329 121.547 121.223 -0.008 0.000 2.056 62 L HA -0.096 4.260 4.340 0.027 0.000 0.207 62 L C 2.791 179.657 176.870 -0.006 0.000 1.078 62 L CA 1.129 55.965 54.840 -0.008 0.000 0.749 62 L CB -0.381 41.669 42.059 -0.015 0.000 0.901 62 L HN 0.152 nan 8.230 nan 0.000 0.433 63 R N 0.546 121.042 120.500 -0.007 0.000 2.096 63 R HA -0.162 4.194 4.340 0.027 0.000 0.235 63 R C 1.725 178.023 176.300 -0.003 0.000 1.127 63 R CA 1.441 57.538 56.100 -0.005 0.000 0.968 63 R CB 0.006 30.303 30.300 -0.006 0.000 0.861 63 R HN 0.432 nan 8.270 nan 0.000 0.440 64 E N 0.174 120.371 120.200 -0.003 0.000 2.489 64 E HA -0.047 4.319 4.350 0.027 0.000 0.193 64 E C -0.292 176.307 176.600 -0.001 0.000 1.057 64 E CA 0.035 56.433 56.400 -0.002 0.000 0.866 64 E CB 0.419 30.117 29.700 -0.003 0.000 0.916 64 E HN 0.318 nan 8.360 nan 0.000 0.500 65 Q N -0.888 118.912 119.800 -0.000 0.000 2.493 65 Q HA -0.173 4.183 4.340 0.027 0.000 0.278 65 Q C 0.938 176.939 176.000 0.002 0.000 1.198 65 Q CA 0.199 56.003 55.803 0.002 0.000 0.880 65 Q CB -2.098 26.641 28.738 0.002 0.000 1.260 65 Q HN 0.173 nan 8.270 nan 0.000 0.470 66 V N -1.074 118.840 119.914 0.001 0.000 2.515 66 V HA -0.032 4.105 4.120 0.027 0.000 0.250 66 V C 0.924 177.021 176.094 0.004 0.000 1.058 66 V CA 1.748 64.048 62.300 0.001 0.000 1.064 66 V CB 0.662 32.483 31.823 -0.002 0.000 0.675 66 V HN 0.371 nan 8.190 nan 0.000 0.461 67 V N -0.652 119.266 119.914 0.007 0.000 3.048 67 V HA 0.422 4.559 4.120 0.027 0.000 0.303 67 V C -1.047 175.056 176.094 0.015 0.000 1.214 67 V CA -1.098 61.210 62.300 0.014 0.000 0.984 67 V CB 2.514 34.348 31.823 0.018 0.000 1.054 67 V HN 0.298 nan 8.190 nan 0.000 0.430 68 K N 2.702 123.115 120.400 0.021 0.000 2.098 68 K HA 0.447 4.783 4.320 0.027 0.000 0.257 68 K C 0.742 177.359 176.600 0.030 0.000 0.999 68 K CA -0.646 55.655 56.287 0.023 0.000 0.924 68 K CB 1.184 33.700 32.500 0.027 0.000 1.028 68 K HN 0.617 nan 8.250 nan 0.000 0.466 69 R N 2.261 122.777 120.500 0.028 0.000 2.105 69 R HA -0.183 4.173 4.340 0.027 0.000 0.239 69 R C 1.812 178.155 176.300 0.072 0.000 1.135 69 R CA 2.098 58.212 56.100 0.024 0.000 0.967 69 R CB -0.255 30.056 30.300 0.018 0.000 0.861 69 R HN 0.803 nan 8.270 nan 0.000 0.442 70 E N 0.488 120.744 120.200 0.094 0.000 2.265 70 E HA -0.220 4.146 4.350 0.027 0.000 0.196 70 E C 0.886 177.547 176.600 0.101 0.000 0.996 70 E CA 1.550 58.016 56.400 0.110 0.000 0.832 70 E CB -0.178 29.565 29.700 0.073 0.000 0.756 70 E HN 0.614 nan 8.360 nan 0.000 0.491 71 E N 0.485 120.734 120.200 0.082 0.000 2.435 71 E HA 0.165 4.532 4.350 0.027 0.000 0.195 71 E C 0.439 177.109 176.600 0.116 0.000 1.029 71 E CA -0.092 56.361 56.400 0.087 0.000 0.865 71 E CB 0.271 30.007 29.700 0.061 0.000 0.833 71 E HN 0.238 nan 8.360 nan 0.000 0.510 72 L N 0.591 121.878 121.223 0.106 0.000 2.379 72 L HA 0.352 4.709 4.340 0.027 0.000 0.269 72 L C -0.566 176.402 176.870 0.163 0.000 1.084 72 L CA -0.709 54.206 54.840 0.126 0.000 0.802 72 L CB 0.829 42.921 42.059 0.055 0.000 1.175 72 L HN -0.032 nan 8.230 nan 0.000 0.448 73 F N 3.777 123.768 119.950 0.067 0.000 2.646 73 F HA 0.466 5.010 4.527 0.027 0.000 0.364 73 F C -0.659 175.173 175.800 0.053 0.000 1.137 73 F CA -0.647 57.371 58.000 0.029 0.000 1.085 73 F CB 0.684 39.663 39.000 -0.035 0.000 1.331 73 F HN 0.071 nan 8.300 nan 0.000 0.472 74 I N 6.630 127.129 120.570 -0.118 0.000 2.354 74 I HA 0.412 4.598 4.170 0.027 0.000 0.292 74 I C -0.437 175.653 176.117 -0.045 0.000 0.989 74 I CA -0.946 60.350 61.300 -0.007 0.000 1.188 74 I CB 1.241 39.196 38.000 -0.076 0.000 1.342 74 I HN 0.120 nan 8.210 nan 0.000 0.457 75 V N 5.266 125.258 119.914 0.129 0.000 2.513 75 V HA 0.651 4.787 4.120 0.027 0.000 0.299 75 V C 0.176 176.343 176.094 0.122 0.000 1.035 75 V CA -0.312 62.073 62.300 0.142 0.000 0.889 75 V CB 1.864 33.848 31.823 0.269 0.000 0.988 75 V HN 0.914 nan 8.190 nan 0.000 0.440 76 S N 3.631 119.414 115.700 0.138 0.000 2.806 76 S HA 0.786 5.273 4.470 0.027 0.000 0.306 76 S C -1.495 173.147 174.600 0.069 0.000 1.167 76 S CA -0.813 57.463 58.200 0.127 0.000 0.847 76 S CB 2.058 65.358 63.200 0.167 0.000 1.216 76 S HN 0.722 nan 8.310 nan 0.000 0.532 77 K N 0.970 121.334 120.400 -0.060 0.000 2.523 77 K HA 0.443 4.779 4.320 0.027 0.000 0.257 77 K C -1.757 174.697 176.600 -0.243 0.000 0.932 77 K CA -0.769 55.313 56.287 -0.341 0.000 0.812 77 K CB 1.920 34.147 32.500 -0.456 0.000 1.326 77 K HN 0.428 nan 8.250 nan 0.000 0.433 78 L N 3.377 124.294 121.223 -0.509 0.000 2.315 78 L HA 0.234 4.591 4.340 0.027 0.000 0.283 78 L C -0.250 176.717 176.870 0.162 0.000 1.089 78 L CA -0.010 54.726 54.840 -0.173 0.000 0.833 78 L CB 0.216 42.083 42.059 -0.320 0.000 1.170 78 L HN 0.645 nan 8.230 nan 0.000 0.442 79 W N 5.740 127.129 121.300 0.148 0.000 2.129 79 W HA 0.087 4.770 4.660 0.038 0.000 0.349 79 W C 0.800 177.384 176.519 0.109 0.000 1.279 79 W CA -0.878 56.541 57.345 0.123 0.000 1.306 79 W CB 1.306 30.814 29.460 0.080 0.000 1.140 79 W HN 0.649 nan 8.180 nan 0.000 0.613 80 C N 1.211 119.421 119.300 -1.815 0.000 2.419 80 C HA -0.190 4.287 4.460 0.027 0.000 0.281 80 C C 2.475 176.821 174.990 -1.073 0.000 1.336 80 C CA 1.800 59.762 59.018 -1.759 0.000 1.770 80 C CB -1.755 24.185 27.740 -3.001 0.000 1.929 80 C HN 0.730 nan 8.230 nan 0.000 0.509 81 T N -3.243 110.931 114.554 -0.633 0.000 3.194 81 T HA 0.019 4.386 4.350 0.027 0.000 0.251 81 T C 0.520 174.960 174.700 -0.434 0.000 1.132 81 T CA 0.670 62.561 62.100 -0.349 0.000 1.028 81 T CB -0.566 68.206 68.868 -0.159 0.000 0.976 81 T HN 0.640 nan 8.240 nan 0.000 0.535 82 Y N -0.636 119.686 120.300 0.037 0.000 2.706 82 Y HA 0.422 4.988 4.550 0.026 0.000 0.255 82 Y C 1.801 177.792 175.900 0.152 0.000 1.163 82 Y CA -1.249 56.916 58.100 0.108 0.000 1.174 82 Y CB -0.272 38.259 38.460 0.120 0.000 1.200 82 Y HN 0.398 nan 8.280 nan 0.000 0.544 83 H N -0.243 118.836 119.070 0.015 0.000 2.495 83 H HA -0.013 4.552 4.556 0.014 0.000 0.287 83 H C 0.336 175.689 175.328 0.041 0.000 1.033 83 H CA 0.175 56.231 56.048 0.012 0.000 1.307 83 H CB 0.517 30.254 29.762 -0.041 0.000 1.401 83 H HN 0.293 nan 8.280 nan 0.000 0.555 84 E N 1.236 121.535 120.200 0.166 0.000 2.436 84 E HA -0.063 4.303 4.350 0.027 0.000 0.262 84 E C 1.280 177.934 176.600 0.090 0.000 1.063 84 E CA 0.050 56.515 56.400 0.108 0.000 0.944 84 E CB 0.802 30.552 29.700 0.083 0.000 0.950 84 E HN 0.161 nan 8.360 nan 0.000 0.444 85 K N 1.573 122.011 120.400 0.063 0.000 2.030 85 K HA -0.263 4.073 4.320 0.027 0.000 0.222 85 K C 1.622 178.250 176.600 0.047 0.000 1.056 85 K CA 2.116 58.429 56.287 0.044 0.000 0.957 85 K CB -0.541 31.980 32.500 0.034 0.000 0.727 85 K HN 0.664 nan 8.250 nan 0.000 0.452 86 G N -0.122 108.709 108.800 0.052 0.000 2.776 86 G HA2 -0.017 3.959 3.960 0.027 0.000 0.209 86 G HA3 -0.017 3.959 3.960 0.027 0.000 0.209 86 G C 1.148 176.089 174.900 0.069 0.000 1.145 86 G CA 0.190 45.319 45.100 0.050 0.000 0.791 86 G HN 0.277 nan 8.290 nan 0.000 0.530 87 L N -0.425 120.859 121.223 0.101 0.000 2.672 87 L HA 0.159 4.515 4.340 0.027 0.000 0.236 87 L C 2.436 179.389 176.870 0.139 0.000 1.092 87 L CA -0.093 54.839 54.840 0.154 0.000 0.887 87 L CB 0.352 42.559 42.059 0.247 0.000 1.168 87 L HN 0.000 nan 8.230 nan 0.000 0.502 88 V N 0.719 120.694 119.914 0.101 0.000 2.295 88 V HA -0.311 3.825 4.120 0.027 0.000 0.246 88 V C 2.565 178.677 176.094 0.030 0.000 1.049 88 V CA 2.014 64.363 62.300 0.082 0.000 1.024 88 V CB -0.412 31.444 31.823 0.055 0.000 0.648 88 V HN 0.420 nan 8.190 nan 0.000 0.447 89 K N 0.152 120.553 120.400 0.002 0.000 2.057 89 K HA -0.150 4.187 4.320 0.027 0.000 0.207 89 K C 2.161 178.722 176.600 -0.064 0.000 1.049 89 K CA 1.661 57.923 56.287 -0.042 0.000 0.931 89 K CB -0.606 31.873 32.500 -0.035 0.000 0.714 89 K HN 0.498 nan 8.250 nan 0.000 0.440 90 G N 0.278 109.056 108.800 -0.036 0.000 2.422 90 G HA2 -0.235 3.741 3.960 0.027 0.000 0.218 90 G HA3 -0.235 3.741 3.960 0.027 0.000 0.218 90 G C 1.532 176.353 174.900 -0.132 0.000 1.146 90 G CA 0.877 45.944 45.100 -0.055 0.000 0.769 90 G HN 0.437 nan 8.290 nan 0.000 0.547 91 A N -0.068 122.647 122.820 -0.176 0.000 1.902 91 A HA -0.105 4.232 4.320 0.027 0.000 0.217 91 A C 2.582 180.011 177.584 -0.258 0.000 1.181 91 A CA 1.774 53.574 52.037 -0.395 0.000 0.623 91 A CB -1.206 17.495 19.000 -0.500 0.000 0.818 91 A HN 0.497 nan 8.150 nan 0.000 0.443 92 C N -0.505 118.681 119.300 -0.190 0.000 2.432 92 C HA -0.136 4.340 4.460 0.027 0.000 0.277 92 C C 2.789 177.596 174.990 -0.306 0.000 1.249 92 C CA 1.636 60.414 59.018 -0.400 0.000 1.725 92 C CB -1.447 25.981 27.740 -0.520 0.000 2.028 92 C HN 0.687 nan 8.230 nan 0.000 0.477 93 Q N 0.098 119.773 119.800 -0.208 0.000 2.167 93 Q HA -0.200 4.157 4.340 0.027 0.000 0.202 93 Q C 2.190 178.112 176.000 -0.130 0.000 0.970 93 Q CA 1.649 57.360 55.803 -0.153 0.000 0.855 93 Q CB -0.169 28.505 28.738 -0.105 0.000 0.911 93 Q HN 0.547 nan 8.270 nan 0.000 0.438 94 K N 0.477 120.790 120.400 -0.145 0.000 2.057 94 K HA -0.098 4.238 4.320 0.027 0.000 0.207 94 K C 1.944 178.493 176.600 -0.084 0.000 1.049 94 K CA 1.774 57.993 56.287 -0.114 0.000 0.931 94 K CB -0.592 31.806 32.500 -0.170 0.000 0.714 94 K HN 0.015 nan 8.250 nan 0.000 0.440 95 T N 1.351 115.832 114.554 -0.121 0.000 2.684 95 T HA -0.091 4.276 4.350 0.027 0.000 0.267 95 T C 1.693 176.346 174.700 -0.079 0.000 1.036 95 T CA 1.591 63.656 62.100 -0.058 0.000 1.148 95 T CB -0.227 68.611 68.868 -0.049 0.000 0.863 95 T HN 0.134 nan 8.240 nan 0.000 0.436 96 L N 0.660 121.803 121.223 -0.133 0.000 2.042 96 L HA -0.129 4.228 4.340 0.027 0.000 0.210 96 L C 2.869 179.689 176.870 -0.083 0.000 1.076 96 L CA 1.111 55.875 54.840 -0.126 0.000 0.749 96 L CB -0.569 41.403 42.059 -0.146 0.000 0.893 96 L HN 0.237 nan 8.230 nan 0.000 0.432 97 S N -0.419 115.242 115.700 -0.065 0.000 2.368 97 S HA -0.180 4.306 4.470 0.027 0.000 0.225 97 S C 1.534 176.121 174.600 -0.020 0.000 1.030 97 S CA 1.404 59.580 58.200 -0.039 0.000 0.999 97 S CB -0.289 62.893 63.200 -0.031 0.000 0.844 97 S HN 0.439 nan 8.310 nan 0.000 0.459 98 D N 1.561 121.959 120.400 -0.004 0.000 2.117 98 D HA -0.013 4.644 4.640 0.027 0.000 0.197 98 D C 1.748 178.052 176.300 0.006 0.000 0.987 98 D CA 0.815 54.827 54.000 0.019 0.000 0.829 98 D CB -0.356 40.479 40.800 0.059 0.000 0.961 98 D HN 0.311 nan 8.370 nan 0.000 0.460 99 L N -0.104 121.112 121.223 -0.013 0.000 2.465 99 L HA 0.013 4.369 4.340 0.027 0.000 0.224 99 L C 0.549 177.392 176.870 -0.045 0.000 1.145 99 L CA 0.339 55.163 54.840 -0.026 0.000 0.834 99 L CB -0.295 41.739 42.059 -0.042 0.000 0.944 99 L HN -0.001 nan 8.230 nan 0.000 0.451 100 K N 0.210 120.582 120.400 -0.047 0.000 3.117 100 K HA -0.170 4.166 4.320 0.027 0.000 0.269 100 K C -0.457 176.097 176.600 -0.076 0.000 1.098 100 K CA 0.362 56.619 56.287 -0.050 0.000 0.785 100 K CB -1.786 30.694 32.500 -0.034 0.000 1.242 100 K HN 0.257 nan 8.250 nan 0.000 0.491 101 L N -0.066 121.092 121.223 -0.109 0.000 2.352 101 L HA 0.265 4.621 4.340 0.027 0.000 0.269 101 L C 1.257 178.044 176.870 -0.139 0.000 1.034 101 L CA -0.795 53.944 54.840 -0.168 0.000 0.806 101 L CB 1.002 42.913 42.059 -0.246 0.000 1.244 101 L HN 0.025 nan 8.230 nan 0.000 0.447 102 D N -0.146 120.168 120.400 -0.144 0.000 2.327 102 D HA 0.037 4.693 4.640 0.027 0.000 0.205 102 D C -0.472 175.836 176.300 0.012 0.000 0.989 102 D CA 1.066 55.042 54.000 -0.040 0.000 0.873 102 D CB 0.482 41.307 40.800 0.041 0.000 0.955 102 D HN 0.437 nan 8.370 nan 0.000 0.515 103 Y N -1.297 118.934 120.300 -0.116 0.000 2.597 103 Y HA 0.566 5.132 4.550 0.026 0.000 0.340 103 Y C -1.432 174.369 175.900 -0.165 0.000 1.097 103 Y CA -1.385 56.626 58.100 -0.148 0.000 1.037 103 Y CB 0.744 39.120 38.460 -0.141 0.000 1.305 103 Y HN -0.361 nan 8.280 nan 0.000 0.463 104 L N 2.746 123.916 121.223 -0.089 0.000 2.334 104 L HA 0.361 4.717 4.340 0.027 0.000 0.275 104 L C 0.444 177.281 176.870 -0.055 0.000 1.036 104 L CA -0.619 54.125 54.840 -0.159 0.000 0.807 104 L CB 1.351 43.317 42.059 -0.156 0.000 1.231 104 L HN 0.828 nan 8.230 nan 0.000 0.438 105 D N 1.355 121.593 120.400 -0.269 0.000 2.183 105 D HA -0.001 4.655 4.640 0.027 0.000 0.203 105 D C -0.022 176.021 176.300 -0.428 0.000 0.969 105 D CA 1.415 55.104 54.000 -0.518 0.000 0.842 105 D CB 0.593 40.546 40.800 -1.413 0.000 0.957 105 D HN 0.090 nan 8.370 nan 0.000 0.484 106 L N -0.261 120.815 121.223 -0.245 0.000 2.526 106 L HA 0.332 4.688 4.340 0.027 0.000 0.263 106 L C -2.083 174.849 176.870 0.104 0.000 0.943 106 L CA -0.895 53.939 54.840 -0.010 0.000 0.859 106 L CB 2.184 44.330 42.059 0.145 0.000 1.313 106 L HN -0.230 nan 8.230 nan 0.000 0.406 107 Y N 4.998 125.261 120.300 -0.061 0.000 2.361 107 Y HA 0.748 5.313 4.550 0.026 0.000 0.337 107 Y C -1.513 174.359 175.900 -0.046 0.000 0.965 107 Y CA -1.006 57.054 58.100 -0.067 0.000 1.091 107 Y CB 1.544 39.946 38.460 -0.096 0.000 1.182 107 Y HN 0.582 nan 8.280 nan 0.000 0.450 108 L N 6.591 127.642 121.223 -0.287 0.000 2.334 108 L HA 0.533 4.889 4.340 0.027 0.000 0.276 108 L C -0.375 176.278 176.870 -0.362 0.000 1.014 108 L CA -1.089 53.606 54.840 -0.242 0.000 0.815 108 L CB 2.009 43.961 42.059 -0.179 0.000 1.268 108 L HN 0.533 nan 8.230 nan 0.000 0.428 109 I N 1.828 122.282 120.570 -0.195 0.000 2.494 109 I HA -0.063 4.123 4.170 0.027 0.000 0.289 109 I C 1.316 177.441 176.117 0.013 0.000 1.106 109 I CA 0.213 61.450 61.300 -0.104 0.000 1.369 109 I CB 0.407 38.421 38.000 0.023 0.000 1.410 109 I HN 0.718 nan 8.210 nan 0.000 0.523 110 H N 5.828 124.854 119.070 -0.074 0.000 2.353 110 H HA -0.066 4.505 4.556 0.026 0.000 0.300 110 H C -0.278 174.889 175.328 -0.269 0.000 1.090 110 H CA 1.226 57.220 56.048 -0.090 0.000 1.327 110 H CB 0.429 30.254 29.762 0.106 0.000 1.383 110 H HN 0.536 nan 8.280 nan 0.000 0.508 111 W N -1.369 119.979 121.300 0.081 0.000 3.031 111 W HA 0.274 4.947 4.660 0.022 0.000 0.337 111 W C -1.892 174.603 176.519 -0.041 0.000 1.187 111 W CA -2.155 55.163 57.345 -0.045 0.000 1.166 111 W CB 1.309 30.563 29.460 -0.344 0.000 1.437 111 W HN -0.151 nan 8.180 nan 0.000 0.551 112 P HA -0.010 nan 4.420 nan 0.000 0.245 112 P C 0.333 177.495 177.300 -0.230 0.000 1.212 112 P CA 0.660 63.526 63.100 -0.391 0.000 0.774 112 P CB 0.010 31.081 31.700 -1.048 0.000 0.999 113 T N -2.115 112.236 114.554 -0.339 0.000 2.767 113 T HA 0.601 4.968 4.350 0.027 0.000 0.288 113 T C 0.605 174.775 174.700 -0.883 0.000 0.963 113 T CA -0.743 60.931 62.100 -0.709 0.000 1.019 113 T CB 1.623 69.965 68.868 -0.877 0.000 0.923 113 T HN -0.015 nan 8.240 nan 0.000 0.468 114 G N 2.604 111.074 108.800 -0.549 0.000 2.377 114 G HA2 0.576 4.552 3.960 0.027 0.000 0.299 114 G HA3 0.576 4.552 3.960 0.027 0.000 0.299 114 G C -1.007 173.851 174.900 -0.070 0.000 1.150 114 G CA -0.594 44.096 45.100 -0.683 0.000 0.847 114 G HN 0.572 nan 8.290 nan 0.000 0.501 115 F N -0.073 119.675 119.950 -0.338 0.000 2.575 115 F HA 0.508 5.047 4.527 0.019 0.000 0.330 115 F C 0.671 176.393 175.800 -0.131 0.000 1.056 115 F CA -2.148 55.744 58.000 -0.180 0.000 0.964 115 F CB 1.785 40.646 39.000 -0.231 0.000 1.258 115 F HN 0.394 nan 8.300 nan 0.000 0.484 116 K N 4.102 124.580 120.400 0.130 0.000 2.511 116 K HA 0.068 4.405 4.320 0.027 0.000 0.280 116 K C -2.484 174.135 176.600 0.031 0.000 1.008 116 K CA -0.931 55.388 56.287 0.053 0.000 1.050 116 K CB 0.201 32.720 32.500 0.031 0.000 0.889 116 K HN 0.225 nan 8.250 nan 0.000 0.484 117 P HA 0.243 nan 4.420 nan 0.000 0.274 117 P C -0.187 177.103 177.300 -0.017 0.000 1.237 117 P CA -0.121 62.948 63.100 -0.052 0.000 0.793 117 P CB 1.260 32.937 31.700 -0.039 0.000 0.977 118 G N 0.753 109.537 108.800 -0.026 0.000 2.356 118 G HA2 -0.020 3.956 3.960 0.027 0.000 0.288 118 G HA3 -0.020 3.956 3.960 0.027 0.000 0.288 118 G C 0.245 175.161 174.900 0.026 0.000 1.302 118 G CA -0.549 44.558 45.100 0.012 0.000 0.887 118 G HN 0.295 nan 8.290 nan 0.000 0.521 119 K N 0.042 120.454 120.400 0.021 0.000 2.097 119 K HA 0.019 4.356 4.320 0.027 0.000 0.205 119 K C 0.701 177.253 176.600 -0.080 0.000 1.050 119 K CA 0.889 57.171 56.287 -0.009 0.000 0.938 119 K CB 0.009 32.495 32.500 -0.023 0.000 0.718 119 K HN 0.509 nan 8.250 nan 0.000 0.442 120 E N 0.530 120.719 120.200 -0.018 0.000 2.316 120 E HA 0.000 4.367 4.350 0.027 0.000 0.275 120 E C 0.241 176.952 176.600 0.185 0.000 1.029 120 E CA -0.421 55.981 56.400 0.004 0.000 0.871 120 E CB 0.450 30.189 29.700 0.066 0.000 1.022 120 E HN 0.021 nan 8.360 nan 0.000 0.418 121 F N 1.277 121.338 119.950 0.185 0.000 2.325 121 F HA 0.014 4.555 4.527 0.024 0.000 0.299 121 F C 0.707 176.659 175.800 0.253 0.000 1.090 121 F CA 0.536 58.671 58.000 0.226 0.000 1.392 121 F CB 0.011 38.977 39.000 -0.056 0.000 1.053 121 F HN 0.349 nan 8.300 nan 0.000 0.521 122 F N 1.627 121.834 119.950 0.429 0.000 2.550 122 F HA 0.343 4.889 4.527 0.032 0.000 0.348 122 F C -2.336 173.481 175.800 0.028 0.000 1.219 122 F CA -2.817 55.302 58.000 0.199 0.000 1.203 122 F CB 0.313 39.385 39.000 0.120 0.000 1.436 122 F HN -0.280 nan 8.300 nan 0.000 0.541 123 P HA 0.175 nan 4.420 nan 0.000 0.271 123 P C -0.643 176.641 177.300 -0.027 0.000 1.220 123 P CA 0.236 63.362 63.100 0.042 0.000 0.768 123 P CB 1.488 33.208 31.700 0.034 0.000 0.848 124 L N 2.725 123.941 121.223 -0.011 0.000 2.333 124 L HA 0.398 4.755 4.340 0.027 0.000 0.269 124 L C 0.846 177.696 176.870 -0.035 0.000 1.010 124 L CA -1.093 53.724 54.840 -0.038 0.000 0.818 124 L CB 1.621 43.664 42.059 -0.026 0.000 1.306 124 L HN 0.358 nan 8.230 nan 0.000 0.430 125 D N -0.166 120.207 120.400 -0.045 0.000 2.433 125 D HA 0.030 4.686 4.640 0.027 0.000 0.255 125 D C 0.539 176.821 176.300 -0.031 0.000 1.226 125 D CA -0.412 53.566 54.000 -0.036 0.000 1.015 125 D CB 0.689 41.464 40.800 -0.042 0.000 1.091 125 D HN 0.337 nan 8.370 nan 0.000 0.527 126 E N -0.861 119.323 120.200 -0.026 0.000 2.472 126 E HA -0.098 4.268 4.350 0.027 0.000 0.200 126 E C 1.285 177.870 176.600 -0.026 0.000 1.046 126 E CA 0.736 57.123 56.400 -0.022 0.000 0.871 126 E CB -0.263 29.426 29.700 -0.018 0.000 0.806 126 E HN 0.545 nan 8.360 nan 0.000 0.533 127 S N -1.284 114.397 115.700 -0.031 0.000 2.540 127 S HA 0.279 4.766 4.470 0.027 0.000 0.218 127 S C 1.393 175.967 174.600 -0.042 0.000 0.977 127 S CA 0.580 58.759 58.200 -0.034 0.000 0.918 127 S CB 0.471 63.650 63.200 -0.035 0.000 0.806 127 S HN 0.223 nan 8.310 nan 0.000 0.496 128 G N 1.496 110.269 108.800 -0.045 0.000 2.175 128 G HA2 -0.214 3.762 3.960 0.027 0.000 0.244 128 G HA3 -0.214 3.762 3.960 0.027 0.000 0.244 128 G C -0.248 174.608 174.900 -0.072 0.000 0.982 128 G CA -0.139 44.928 45.100 -0.055 0.000 0.641 128 G HN 0.555 nan 8.290 nan 0.000 0.527 129 N N 0.211 118.868 118.700 -0.073 0.000 2.529 129 N HA 0.375 5.132 4.740 0.027 0.000 0.278 129 N C 0.442 175.886 175.510 -0.111 0.000 1.146 129 N CA -0.145 52.851 53.050 -0.090 0.000 0.980 129 N CB 2.245 40.684 38.487 -0.080 0.000 1.124 129 N HN 0.166 nan 8.380 nan 0.000 0.458 130 V N 2.100 121.920 119.914 -0.157 0.000 2.763 130 V HA -0.012 4.125 4.120 0.027 0.000 0.306 130 V C -0.045 175.934 176.094 -0.191 0.000 1.059 130 V CA -0.179 61.967 62.300 -0.257 0.000 1.138 130 V CB 0.915 32.424 31.823 -0.525 0.000 0.940 130 V HN 0.308 nan 8.190 nan 0.000 0.489 131 V N 9.518 129.327 119.914 -0.176 0.000 2.389 131 V HA 0.285 4.422 4.120 0.027 0.000 0.264 131 V C -2.085 173.980 176.094 -0.048 0.000 1.049 131 V CA -1.382 60.862 62.300 -0.093 0.000 0.932 131 V CB 0.941 32.731 31.823 -0.054 0.000 1.011 131 V HN 0.840 nan 8.190 nan 0.000 0.475 132 P HA 0.227 nan 4.420 nan 0.000 0.274 132 P C -0.286 177.036 177.300 0.037 0.000 1.237 132 P CA -0.187 62.924 63.100 0.018 0.000 0.793 132 P CB 0.633 32.171 31.700 -0.270 0.000 0.977 133 S N -0.553 115.203 115.700 0.093 0.000 2.654 133 S HA 0.243 4.729 4.470 0.027 0.000 0.283 133 S C 0.705 175.324 174.600 0.031 0.000 1.180 133 S CA -0.360 57.868 58.200 0.048 0.000 1.021 133 S CB 0.941 64.170 63.200 0.049 0.000 1.018 133 S HN 0.361 nan 8.310 nan 0.000 0.532 134 D N 1.448 121.859 120.400 0.020 0.000 2.371 134 D HA -0.013 4.643 4.640 0.027 0.000 0.221 134 D C 0.662 176.987 176.300 0.042 0.000 0.986 134 D CA 0.531 54.540 54.000 0.015 0.000 0.899 134 D CB -0.544 40.262 40.800 0.009 0.000 0.902 134 D HN 0.785 nan 8.370 nan 0.000 0.530 135 T N -0.704 113.892 114.554 0.069 0.000 2.871 135 T HA -0.074 4.292 4.350 0.027 0.000 0.296 135 T C 0.412 175.172 174.700 0.100 0.000 0.998 135 T CA -0.785 61.370 62.100 0.091 0.000 1.162 135 T CB 0.489 69.438 68.868 0.135 0.000 0.947 135 T HN 0.001 nan 8.240 nan 0.000 0.536 136 N N 2.267 121.016 118.700 0.081 0.000 2.497 136 N HA 0.019 4.775 4.740 0.027 0.000 0.268 136 N C 0.910 176.482 175.510 0.104 0.000 1.171 136 N CA -0.569 52.529 53.050 0.079 0.000 0.948 136 N CB 0.677 39.200 38.487 0.059 0.000 1.069 136 N HN 0.687 nan 8.380 nan 0.000 0.460 137 I N 5.139 125.776 120.570 0.111 0.000 2.286 137 I HA -0.193 3.993 4.170 0.027 0.000 0.248 137 I C 2.003 178.222 176.117 0.170 0.000 1.115 137 I CA 1.041 62.424 61.300 0.139 0.000 1.392 137 I CB -0.073 37.995 38.000 0.114 0.000 1.065 137 I HN 0.647 nan 8.210 nan 0.000 0.418 138 L N 0.085 121.392 121.223 0.141 0.000 2.103 138 L HA -0.311 4.045 4.340 0.027 0.000 0.215 138 L C 2.040 179.015 176.870 0.175 0.000 1.080 138 L CA 1.676 56.615 54.840 0.164 0.000 0.764 138 L CB -1.111 41.009 42.059 0.101 0.000 0.890 138 L HN 0.295 nan 8.230 nan 0.000 0.435 139 D N -0.844 119.628 120.400 0.120 0.000 2.183 139 D HA -0.112 4.544 4.640 0.027 0.000 0.203 139 D C 2.197 178.546 176.300 0.083 0.000 0.969 139 D CA 1.463 55.518 54.000 0.092 0.000 0.842 139 D CB -0.149 40.693 40.800 0.070 0.000 0.957 139 D HN 0.296 nan 8.370 nan 0.000 0.484 140 T N 0.269 114.877 114.554 0.089 0.000 2.746 140 T HA -0.162 4.204 4.350 0.027 0.000 0.267 140 T C 1.649 176.383 174.700 0.057 0.000 1.039 140 T CA 0.627 62.742 62.100 0.024 0.000 1.142 140 T CB -0.249 68.561 68.868 -0.096 0.000 0.866 140 T HN 0.370 nan 8.240 nan 0.000 0.444 141 W N 1.920 123.209 121.300 -0.019 0.000 2.358 141 W HA -0.146 4.524 4.660 0.017 0.000 0.303 141 W C 2.551 179.076 176.519 0.009 0.000 1.208 141 W CA 1.183 58.522 57.345 -0.009 0.000 1.274 141 W CB -0.393 29.073 29.460 0.010 0.000 1.138 141 W HN 0.303 nan 8.180 nan 0.000 0.515 142 A N 0.850 123.688 122.820 0.031 0.000 1.940 142 A HA -0.128 4.208 4.320 0.027 0.000 0.219 142 A C 2.113 179.625 177.584 -0.120 0.000 1.176 142 A CA 2.585 54.589 52.037 -0.054 0.000 0.631 142 A CB -1.246 17.769 19.000 0.024 0.000 0.814 142 A HN 0.314 nan 8.150 nan 0.000 0.446 143 A N -0.881 121.884 122.820 -0.092 0.000 1.930 143 A HA -0.090 4.247 4.320 0.027 0.000 0.217 143 A C 2.162 179.658 177.584 -0.147 0.000 1.175 143 A CA 1.808 53.795 52.037 -0.084 0.000 0.627 143 A CB -0.454 18.523 19.000 -0.039 0.000 0.815 143 A HN 0.442 nan 8.150 nan 0.000 0.443 144 M N -0.292 119.146 119.600 -0.271 0.000 2.117 144 M HA -0.150 4.347 4.480 0.027 0.000 0.262 144 M C 1.867 177.937 176.300 -0.383 0.000 1.065 144 M CA 1.510 56.590 55.300 -0.367 0.000 1.114 144 M CB -1.487 30.717 32.600 -0.660 0.000 1.361 144 M HN 0.535 nan 8.290 nan 0.000 0.408 145 E N 0.182 120.111 120.200 -0.451 0.000 2.118 145 E HA -0.192 4.175 4.350 0.027 0.000 0.195 145 E C 1.923 178.501 176.600 -0.037 0.000 0.992 145 E CA 0.995 57.293 56.400 -0.170 0.000 0.804 145 E CB -0.123 29.505 29.700 -0.121 0.000 0.741 145 E HN 0.572 nan 8.360 nan 0.000 0.458 146 E N 0.606 120.760 120.200 -0.077 0.000 2.153 146 E HA -0.185 4.182 4.350 0.027 0.000 0.194 146 E C 2.214 178.780 176.600 -0.057 0.000 0.988 146 E CA 0.719 57.094 56.400 -0.042 0.000 0.811 146 E CB -0.104 29.570 29.700 -0.045 0.000 0.746 146 E HN 0.326 nan 8.360 nan 0.000 0.466 147 L N 0.501 121.670 121.223 -0.091 0.000 2.083 147 L HA -0.167 4.189 4.340 0.027 0.000 0.209 147 L C 2.513 179.311 176.870 -0.120 0.000 1.083 147 L CA 0.644 55.420 54.840 -0.105 0.000 0.752 147 L CB -0.497 41.492 42.059 -0.115 0.000 0.899 147 L HN 0.015 nan 8.230 nan 0.000 0.433 148 V N -0.270 119.557 119.914 -0.144 0.000 2.295 148 V HA -0.287 3.850 4.120 0.027 0.000 0.246 148 V C 1.855 177.870 176.094 -0.131 0.000 1.049 148 V CA 1.903 64.080 62.300 -0.205 0.000 1.024 148 V CB -0.496 31.078 31.823 -0.415 0.000 0.648 148 V HN 0.437 nan 8.190 nan 0.000 0.447 149 D N -0.370 120.007 120.400 -0.038 0.000 2.371 149 D HA -0.070 4.586 4.640 0.027 0.000 0.221 149 D C 1.815 178.098 176.300 -0.029 0.000 0.986 149 D CA 0.639 54.641 54.000 0.003 0.000 0.899 149 D CB 0.041 40.878 40.800 0.062 0.000 0.902 149 D HN 0.598 nan 8.370 nan 0.000 0.530 150 E N -0.726 119.443 120.200 -0.051 0.000 2.481 150 E HA 0.239 4.605 4.350 0.027 0.000 0.198 150 E C 1.158 177.718 176.600 -0.067 0.000 1.027 150 E CA 0.131 56.499 56.400 -0.054 0.000 0.900 150 E CB 0.822 30.489 29.700 -0.055 0.000 0.993 150 E HN 0.157 nan 8.360 nan 0.000 0.482 151 G N 1.387 110.135 108.800 -0.087 0.000 2.159 151 G HA2 -0.311 3.665 3.960 0.027 0.000 0.256 151 G HA3 -0.311 3.665 3.960 0.027 0.000 0.256 151 G C 0.872 175.722 174.900 -0.085 0.000 0.977 151 G CA 0.384 45.424 45.100 -0.099 0.000 0.652 151 G HN 0.279 nan 8.290 nan 0.000 0.531 152 L N -0.411 120.757 121.223 -0.092 0.000 2.240 152 L HA 0.296 4.653 4.340 0.027 0.000 0.211 152 L C 1.412 178.228 176.870 -0.090 0.000 1.106 152 L CA 1.351 56.134 54.840 -0.095 0.000 0.793 152 L CB -0.081 41.891 42.059 -0.144 0.000 0.927 152 L HN 0.551 nan 8.230 nan 0.000 0.446 153 V N -4.784 115.063 119.914 -0.111 0.000 2.925 153 V HA 0.327 4.463 4.120 0.027 0.000 0.311 153 V C 0.232 176.250 176.094 -0.126 0.000 1.104 153 V CA -0.966 61.274 62.300 -0.099 0.000 0.954 153 V CB 2.180 33.931 31.823 -0.120 0.000 1.022 153 V HN 0.017 nan 8.190 nan 0.000 0.427 154 K N 2.066 122.400 120.400 -0.111 0.000 2.262 154 K HA 0.615 4.951 4.320 0.027 0.000 0.200 154 K C 0.594 177.105 176.600 -0.149 0.000 1.049 154 K CA 1.220 57.410 56.287 -0.162 0.000 0.979 154 K CB 0.733 33.132 32.500 -0.168 0.000 0.773 154 K HN 1.034 nan 8.250 nan 0.000 0.474 155 A N 1.306 124.064 122.820 -0.103 0.000 2.572 155 A HA 0.635 4.971 4.320 0.027 0.000 0.295 155 A C -1.087 176.484 177.584 -0.022 0.000 1.072 155 A CA -0.931 51.073 52.037 -0.055 0.000 0.691 155 A CB 1.121 20.143 19.000 0.037 0.000 1.291 155 A HN 0.221 nan 8.150 nan 0.000 0.404 156 I N -1.049 119.524 120.570 0.005 0.000 2.785 156 I HA 0.999 5.185 4.170 0.027 0.000 0.302 156 I C 0.163 176.418 176.117 0.229 0.000 1.069 156 I CA -0.804 60.518 61.300 0.037 0.000 1.045 156 I CB 2.288 40.159 38.000 -0.215 0.000 1.236 156 I HN 0.941 nan 8.210 nan 0.000 0.429 157 G N 3.768 112.706 108.800 0.230 0.000 2.706 157 G HA2 0.706 4.683 3.960 0.027 0.000 0.307 157 G HA3 0.706 4.683 3.960 0.027 0.000 0.307 157 G C -1.318 173.605 174.900 0.039 0.000 1.307 157 G CA -0.798 44.413 45.100 0.185 0.000 0.790 157 G HN 0.986 nan 8.290 nan 0.000 0.503 158 I N -2.812 117.629 120.570 -0.216 0.000 3.145 158 I HA 0.905 5.091 4.170 0.027 0.000 0.313 158 I C -0.868 175.067 176.117 -0.303 0.000 1.122 158 I CA -1.101 59.882 61.300 -0.528 0.000 0.987 158 I CB 2.266 39.455 38.000 -1.352 0.000 1.236 158 I HN 0.653 nan 8.210 nan 0.000 0.453 159 S N 2.073 117.656 115.700 -0.194 0.000 2.543 159 S HA 0.414 4.901 4.470 0.027 0.000 0.271 159 S C -0.374 174.252 174.600 0.045 0.000 1.148 159 S CA -0.496 57.672 58.200 -0.053 0.000 0.914 159 S CB 0.874 64.003 63.200 -0.119 0.000 1.096 159 S HN 0.937 nan 8.310 nan 0.000 0.471 160 N N 1.202 119.916 118.700 0.023 0.000 2.741 160 N HA -0.151 4.605 4.740 0.027 0.000 0.250 160 N C -1.149 174.452 175.510 0.150 0.000 1.115 160 N CA 0.870 53.919 53.050 -0.002 0.000 0.724 160 N CB -1.436 36.668 38.487 -0.638 0.000 1.090 160 N HN 0.448 nan 8.380 nan 0.000 0.558 161 F N 1.887 121.801 119.950 -0.060 0.000 2.404 161 F HA 0.256 4.798 4.527 0.025 0.000 0.345 161 F C 1.435 177.238 175.800 0.005 0.000 1.110 161 F CA -1.211 56.756 58.000 -0.054 0.000 1.130 161 F CB 0.653 39.612 39.000 -0.068 0.000 1.129 161 F HN 0.082 nan 8.300 nan 0.000 0.500 162 N N 1.628 120.377 118.700 0.082 0.000 2.347 162 N HA 0.000 4.757 4.740 0.027 0.000 0.253 162 N C 1.343 176.875 175.510 0.035 0.000 1.274 162 N CA -0.079 53.016 53.050 0.075 0.000 0.941 162 N CB -0.142 38.349 38.487 0.006 0.000 1.200 162 N HN 0.713 nan 8.380 nan 0.000 0.514 163 H N -0.408 118.558 119.070 -0.172 0.000 2.319 163 H HA -0.159 4.415 4.556 0.030 0.000 0.297 163 H C 1.651 176.793 175.328 -0.311 0.000 1.097 163 H CA 1.965 57.817 56.048 -0.327 0.000 1.285 163 H CB -0.028 29.229 29.762 -0.842 0.000 1.368 163 H HN 0.568 nan 8.280 nan 0.000 0.495 164 L N 0.754 121.650 121.223 -0.544 0.000 2.012 164 L HA -0.228 4.129 4.340 0.027 0.000 0.210 164 L C 2.740 179.455 176.870 -0.258 0.000 1.073 164 L CA 1.669 56.226 54.840 -0.472 0.000 0.748 164 L CB -0.263 41.614 42.059 -0.303 0.000 0.891 164 L HN 0.396 nan 8.230 nan 0.000 0.431 165 Q N -1.149 118.557 119.800 -0.156 0.000 2.119 165 Q HA -0.171 4.185 4.340 0.027 0.000 0.201 165 Q C 2.194 178.255 176.000 0.102 0.000 0.972 165 Q CA 1.707 57.475 55.803 -0.059 0.000 0.847 165 Q CB -0.140 28.485 28.738 -0.188 0.000 0.903 165 Q HN 0.457 nan 8.270 nan 0.000 0.433 166 V N 1.231 121.216 119.914 0.119 0.000 2.287 166 V HA -0.295 3.841 4.120 0.027 0.000 0.248 166 V C 2.168 178.293 176.094 0.053 0.000 1.053 166 V CA 2.170 64.537 62.300 0.111 0.000 1.027 166 V CB -0.598 31.355 31.823 0.217 0.000 0.646 166 V HN 0.415 nan 8.190 nan 0.000 0.447 167 E N -0.282 119.916 120.200 -0.003 0.000 2.085 167 E HA -0.308 4.058 4.350 0.027 0.000 0.194 167 E C 2.223 178.794 176.600 -0.049 0.000 0.994 167 E CA 1.982 58.368 56.400 -0.022 0.000 0.801 167 E CB -0.183 29.384 29.700 -0.222 0.000 0.743 167 E HN 0.585 nan 8.360 nan 0.000 0.453 168 M N 0.252 119.809 119.600 -0.071 0.000 2.117 168 M HA -0.169 4.327 4.480 0.027 0.000 0.262 168 M C 1.952 178.216 176.300 -0.060 0.000 1.065 168 M CA 1.579 56.846 55.300 -0.055 0.000 1.114 168 M CB -0.028 32.543 32.600 -0.048 0.000 1.361 168 M HN 0.168 nan 8.290 nan 0.000 0.408 169 I N -0.063 120.447 120.570 -0.100 0.000 2.353 169 I HA -0.272 3.915 4.170 0.027 0.000 0.248 169 I C 2.077 178.074 176.117 -0.200 0.000 1.119 169 I CA 0.901 62.065 61.300 -0.227 0.000 1.417 169 I CB -0.354 37.335 38.000 -0.518 0.000 1.078 169 I HN 0.344 nan 8.210 nan 0.000 0.421 170 L N 0.627 121.766 121.223 -0.140 0.000 2.127 170 L HA -0.206 4.150 4.340 0.027 0.000 0.211 170 L C 1.453 178.297 176.870 -0.044 0.000 1.089 170 L CA 1.135 55.924 54.840 -0.085 0.000 0.757 170 L CB -0.601 41.441 42.059 -0.029 0.000 0.899 170 L HN 0.343 nan 8.230 nan 0.000 0.434 171 N N 0.001 118.680 118.700 -0.034 0.000 2.322 171 N HA -0.006 4.751 4.740 0.027 0.000 0.194 171 N C 0.383 175.884 175.510 -0.015 0.000 1.126 171 N CA 0.207 53.246 53.050 -0.018 0.000 0.845 171 N CB 0.051 38.529 38.487 -0.015 0.000 0.976 171 N HN 0.250 nan 8.380 nan 0.000 0.475 172 K N 2.265 122.652 120.400 -0.020 0.000 2.447 172 K HA 0.072 4.408 4.320 0.027 0.000 0.281 172 K C -2.434 174.176 176.600 0.017 0.000 1.031 172 K CA -1.147 55.144 56.287 0.006 0.000 1.019 172 K CB 0.461 32.978 32.500 0.028 0.000 0.918 172 K HN -0.117 nan 8.250 nan 0.000 0.476 173 P HA 0.008 nan 4.420 nan 0.000 0.264 173 P C 0.071 177.383 177.300 0.020 0.000 1.193 173 P CA 0.698 63.806 63.100 0.015 0.000 0.763 173 P CB 0.725 32.433 31.700 0.013 0.000 0.810 174 G N 2.167 110.972 108.800 0.009 0.000 2.153 174 G HA2 -0.281 3.695 3.960 0.027 0.000 0.252 174 G HA3 -0.281 3.695 3.960 0.027 0.000 0.252 174 G C 0.025 174.928 174.900 0.006 0.000 0.994 174 G CA -0.308 44.793 45.100 0.002 0.000 0.698 174 G HN 0.602 nan 8.290 nan 0.000 0.521 175 L N 0.217 121.456 121.223 0.026 0.000 2.640 175 L HA 0.358 4.714 4.340 0.027 0.000 0.280 175 L C 1.490 178.353 176.870 -0.011 0.000 1.229 175 L CA 1.856 56.732 54.840 0.059 0.000 0.919 175 L CB 0.547 42.636 42.059 0.049 0.000 1.168 175 L HN 0.299 nan 8.230 nan 0.000 0.496 176 K N 3.445 123.809 120.400 -0.059 0.000 2.240 176 K HA 0.106 4.443 4.320 0.027 0.000 0.202 176 K C -0.632 175.665 176.600 -0.504 0.000 1.053 176 K CA 0.282 56.355 56.287 -0.357 0.000 0.973 176 K CB 0.300 32.479 32.500 -0.534 0.000 0.924 176 K HN 0.567 nan 8.250 nan 0.000 0.477 177 Y N 1.585 121.996 120.300 0.185 0.000 2.361 177 Y HA 0.342 4.908 4.550 0.026 0.000 0.337 177 Y C -0.626 175.486 175.900 0.354 0.000 0.965 177 Y CA -1.231 56.988 58.100 0.198 0.000 1.091 177 Y CB 1.537 40.071 38.460 0.123 0.000 1.182 177 Y HN -0.213 nan 8.280 nan 0.000 0.450 178 K N 4.056 124.659 120.400 0.338 0.000 2.319 178 K HA 0.203 4.539 4.320 0.027 0.000 0.265 178 K C -2.519 174.249 176.600 0.281 0.000 1.000 178 K CA -1.515 54.890 56.287 0.196 0.000 0.943 178 K CB 0.068 32.612 32.500 0.074 0.000 0.950 178 K HN 0.298 nan 8.250 nan 0.000 0.485 179 P HA -0.057 nan 4.420 nan 0.000 0.268 179 P C -0.465 176.872 177.300 0.061 0.000 1.204 179 P CA 0.240 63.368 63.100 0.047 0.000 0.768 179 P CB 0.959 32.451 31.700 -0.346 0.000 0.842 180 A N 3.126 126.013 122.820 0.111 0.000 1.975 180 A HA 0.158 4.494 4.320 0.027 0.000 0.215 180 A C 0.640 178.238 177.584 0.022 0.000 1.170 180 A CA 1.271 53.347 52.037 0.064 0.000 0.656 180 A CB 0.012 19.064 19.000 0.087 0.000 0.821 180 A HN 0.423 nan 8.150 nan 0.000 0.449 181 V N 0.169 120.091 119.914 0.013 0.000 2.971 181 V HA 0.380 4.516 4.120 0.027 0.000 0.309 181 V C -1.525 174.538 176.094 -0.051 0.000 1.130 181 V CA -0.978 61.318 62.300 -0.007 0.000 0.964 181 V CB 2.059 33.898 31.823 0.027 0.000 1.029 181 V HN 0.388 nan 8.190 nan 0.000 0.427 182 N N 2.882 121.554 118.700 -0.047 0.000 2.442 182 N HA 0.308 5.064 4.740 0.027 0.000 0.274 182 N C -0.796 174.711 175.510 -0.005 0.000 1.002 182 N CA -0.368 52.647 53.050 -0.057 0.000 0.910 182 N CB 1.889 40.354 38.487 -0.035 0.000 1.244 182 N HN 0.803 nan 8.380 nan 0.000 0.492 183 Q N 4.730 124.538 119.800 0.014 0.000 2.331 183 Q HA 0.491 4.847 4.340 0.027 0.000 0.257 183 Q C -0.606 175.469 176.000 0.125 0.000 0.957 183 Q CA -0.546 55.311 55.803 0.090 0.000 0.923 183 Q CB 0.514 29.323 28.738 0.120 0.000 1.212 183 Q HN 0.737 nan 8.270 nan 0.000 0.443 184 I N -0.280 120.297 120.570 0.013 0.000 2.969 184 I HA 0.550 4.736 4.170 0.027 0.000 0.307 184 I C -0.702 174.947 176.117 -0.781 0.000 1.149 184 I CA -1.243 59.919 61.300 -0.231 0.000 1.008 184 I CB 2.092 40.021 38.000 -0.118 0.000 1.232 184 I HN 0.533 nan 8.210 nan 0.000 0.435 185 E N 2.407 121.841 120.200 -1.277 0.000 2.384 185 E HA 0.306 4.672 4.350 0.027 0.000 0.266 185 E C -1.470 174.830 176.600 -0.500 0.000 1.012 185 E CA -0.147 55.593 56.400 -1.100 0.000 0.901 185 E CB 1.028 30.337 29.700 -0.651 0.000 0.967 185 E HN 0.736 nan 8.360 nan 0.000 0.435 186 C N 5.342 124.445 119.300 -0.329 0.000 3.046 186 C HA 0.581 5.058 4.460 0.027 0.000 0.388 186 C C -1.804 173.100 174.990 -0.143 0.000 1.041 186 C CA -0.363 58.475 59.018 -0.299 0.000 1.241 186 C CB 0.087 27.709 27.740 -0.197 0.000 1.638 186 C HN 1.064 nan 8.230 nan 0.000 0.539 187 H N 2.218 121.360 119.070 0.120 0.000 2.887 187 H HA 0.471 5.044 4.556 0.027 0.000 0.290 187 H C -3.017 172.475 175.328 0.273 0.000 1.429 187 H CA -1.207 54.963 56.048 0.202 0.000 1.137 187 H CB -0.083 29.767 29.762 0.148 0.000 1.824 187 H HN 0.080 nan 8.280 nan 0.000 0.520 188 P HA -0.096 nan 4.420 nan 0.000 0.225 188 P C 0.230 177.780 177.300 0.417 0.000 1.148 188 P CA 1.315 64.570 63.100 0.260 0.000 0.779 188 P CB -0.022 31.659 31.700 -0.031 0.000 0.780 189 Y N -1.914 118.730 120.300 0.574 0.000 2.482 189 Y HA 0.353 4.919 4.550 0.027 0.000 0.270 189 Y C 1.003 177.127 175.900 0.373 0.000 1.152 189 Y CA -0.583 57.814 58.100 0.495 0.000 1.292 189 Y CB -0.123 38.658 38.460 0.536 0.000 1.070 189 Y HN -0.144 nan 8.280 nan 0.000 0.528 190 L N 0.442 121.789 121.223 0.208 0.000 2.492 190 L HA 0.284 4.641 4.340 0.027 0.000 0.259 190 L C 0.871 177.672 176.870 -0.115 0.000 1.229 190 L CA 0.069 54.877 54.840 -0.055 0.000 0.903 190 L CB 0.318 42.217 42.059 -0.267 0.000 1.114 190 L HN 0.076 nan 8.230 nan 0.000 0.494 191 T N -1.944 112.618 114.554 0.015 0.000 3.014 191 T HA 0.029 4.396 4.350 0.027 0.000 0.263 191 T C 0.678 175.347 174.700 -0.053 0.000 1.078 191 T CA 0.711 62.822 62.100 0.019 0.000 1.135 191 T CB -0.086 68.841 68.868 0.099 0.000 0.895 191 T HN 0.550 nan 8.240 nan 0.000 0.480 192 Q N 0.196 119.962 119.800 -0.058 0.000 2.506 192 Q HA -0.200 4.156 4.340 0.027 0.000 0.268 192 Q C 0.795 176.747 176.000 -0.081 0.000 1.002 192 Q CA 1.022 56.783 55.803 -0.069 0.000 1.052 192 Q CB -1.931 26.756 28.738 -0.085 0.000 1.383 192 Q HN 0.785 nan 8.270 nan 0.000 0.537 193 E N 0.870 121.014 120.200 -0.093 0.000 2.097 193 E HA -0.211 4.155 4.350 0.027 0.000 0.196 193 E C 1.786 178.297 176.600 -0.148 0.000 1.000 193 E CA 1.495 57.830 56.400 -0.107 0.000 0.804 193 E CB -0.032 29.613 29.700 -0.092 0.000 0.740 193 E HN 0.432 nan 8.360 nan 0.000 0.454 194 K N 0.732 120.975 120.400 -0.263 0.000 2.001 194 K HA -0.162 4.174 4.320 0.027 0.000 0.208 194 K C 2.266 178.748 176.600 -0.195 0.000 1.048 194 K CA 0.813 56.826 56.287 -0.457 0.000 0.932 194 K CB -0.087 31.704 32.500 -1.180 0.000 0.715 194 K HN 0.008 nan 8.250 nan 0.000 0.437 195 L N 1.574 122.791 121.223 -0.010 0.000 2.093 195 L HA -0.063 4.294 4.340 0.027 0.000 0.208 195 L C 1.904 178.870 176.870 0.160 0.000 1.085 195 L CA 1.408 56.396 54.840 0.247 0.000 0.755 195 L CB -0.292 41.928 42.059 0.269 0.000 0.904 195 L HN 0.251 nan 8.230 nan 0.000 0.435 196 I N -0.793 119.803 120.570 0.043 0.000 2.179 196 I HA -0.298 3.889 4.170 0.027 0.000 0.242 196 I C 2.561 178.684 176.117 0.010 0.000 1.088 196 I CA 1.441 62.744 61.300 0.004 0.000 1.357 196 I CB -0.497 37.470 38.000 -0.054 0.000 1.051 196 I HN 0.417 nan 8.210 nan 0.000 0.409 197 Q N 0.474 120.275 119.800 0.001 0.000 2.124 197 Q HA -0.265 4.092 4.340 0.027 0.000 0.202 197 Q C 2.189 178.216 176.000 0.045 0.000 0.977 197 Q CA 1.887 57.688 55.803 -0.002 0.000 0.850 197 Q CB -0.435 28.288 28.738 -0.025 0.000 0.901 197 Q HN 0.560 nan 8.270 nan 0.000 0.429 198 Y N 0.477 120.781 120.300 0.007 0.000 2.097 198 Y HA -0.267 4.299 4.550 0.026 0.000 0.282 198 Y C 2.549 178.480 175.900 0.052 0.000 1.152 198 Y CA 1.926 60.062 58.100 0.060 0.000 1.136 198 Y CB -0.701 37.853 38.460 0.157 0.000 0.975 198 Y HN 0.220 nan 8.280 nan 0.000 0.498 199 C N 0.553 119.860 119.300 0.012 0.000 2.432 199 C HA -0.222 4.255 4.460 0.027 0.000 0.277 199 C C 2.639 177.546 174.990 -0.139 0.000 1.249 199 C CA 1.510 60.472 59.018 -0.094 0.000 1.725 199 C CB -1.222 26.528 27.740 0.017 0.000 2.028 199 C HN 0.633 nan 8.230 nan 0.000 0.477 200 Q N 0.934 120.683 119.800 -0.086 0.000 2.124 200 Q HA -0.175 4.182 4.340 0.027 0.000 0.202 200 Q C 2.345 178.282 176.000 -0.104 0.000 0.977 200 Q CA 1.949 57.702 55.803 -0.084 0.000 0.850 200 Q CB -0.344 28.356 28.738 -0.064 0.000 0.901 200 Q HN 0.852 nan 8.270 nan 0.000 0.429 201 S N 0.206 115.830 115.700 -0.127 0.000 2.474 201 S HA -0.054 4.432 4.470 0.027 0.000 0.235 201 S C 1.465 175.966 174.600 -0.164 0.000 0.997 201 S CA 0.697 58.821 58.200 -0.126 0.000 0.949 201 S CB 0.133 63.269 63.200 -0.107 0.000 0.766 201 S HN 0.114 nan 8.310 nan 0.000 0.517 202 K N 0.517 120.776 120.400 -0.235 0.000 2.372 202 K HA 0.310 4.646 4.320 0.027 0.000 0.200 202 K C 1.273 177.793 176.600 -0.132 0.000 1.022 202 K CA 0.523 56.681 56.287 -0.216 0.000 1.125 202 K CB 0.032 32.325 32.500 -0.345 0.000 0.855 202 K HN 0.544 nan 8.250 nan 0.000 0.524 203 G N 1.973 110.709 108.800 -0.105 0.000 2.148 203 G HA2 -0.255 3.721 3.960 0.027 0.000 0.254 203 G HA3 -0.255 3.721 3.960 0.027 0.000 0.254 203 G C 0.107 174.971 174.900 -0.061 0.000 0.981 203 G CA -0.075 44.984 45.100 -0.068 0.000 0.670 203 G HN 0.309 nan 8.290 nan 0.000 0.528 204 I N 1.444 121.967 120.570 -0.078 0.000 2.301 204 I HA 0.309 4.496 4.170 0.027 0.000 0.292 204 I C 0.872 176.957 176.117 -0.053 0.000 1.046 204 I CA -0.876 60.385 61.300 -0.065 0.000 1.282 204 I CB 1.366 39.318 38.000 -0.081 0.000 1.409 204 I HN -0.127 nan 8.210 nan 0.000 0.484 205 V N 7.765 127.655 119.914 -0.041 0.000 2.637 205 V HA 0.092 4.228 4.120 0.027 0.000 0.296 205 V C 0.380 176.455 176.094 -0.032 0.000 1.046 205 V CA -0.313 61.962 62.300 -0.041 0.000 1.066 205 V CB 1.494 33.291 31.823 -0.044 0.000 0.968 205 V HN 0.371 nan 8.190 nan 0.000 0.483 206 V N 4.516 124.409 119.914 -0.035 0.000 2.427 206 V HA 0.352 4.489 4.120 0.027 0.000 0.286 206 V C 0.371 176.456 176.094 -0.016 0.000 1.034 206 V CA -0.326 61.959 62.300 -0.025 0.000 0.893 206 V CB 1.816 33.617 31.823 -0.036 0.000 0.982 206 V HN 0.967 nan 8.190 nan 0.000 0.452 207 T N 4.373 118.937 114.554 0.016 0.000 2.795 207 T HA 0.601 4.968 4.350 0.027 0.000 0.282 207 T C 0.142 174.872 174.700 0.050 0.000 0.980 207 T CA -0.233 61.900 62.100 0.056 0.000 1.012 207 T CB 1.423 70.363 68.868 0.120 0.000 0.936 207 T HN 0.877 nan 8.240 nan 0.000 0.457 208 A N 3.844 126.686 122.820 0.037 0.000 2.269 208 A HA 0.615 4.951 4.320 0.027 0.000 0.302 208 A C -0.375 177.298 177.584 0.147 0.000 1.266 208 A CA -0.668 51.379 52.037 0.017 0.000 0.894 208 A CB -0.290 18.700 19.000 -0.018 0.000 1.147 208 A HN 0.823 nan 8.150 nan 0.000 0.537 209 Y N 0.853 121.217 120.300 0.107 0.000 2.488 209 Y HA 0.578 5.143 4.550 0.026 0.000 0.325 209 Y C 0.570 176.600 175.900 0.217 0.000 1.204 209 Y CA -1.365 56.831 58.100 0.160 0.000 1.229 209 Y CB 0.453 39.017 38.460 0.172 0.000 1.274 209 Y HN 0.762 nan 8.280 nan 0.000 0.493 210 S N 1.282 117.341 115.700 0.599 0.000 3.559 210 S HA -0.131 4.355 4.470 0.027 0.000 0.369 210 S C -1.783 173.035 174.600 0.364 0.000 0.987 210 S CA 0.666 59.150 58.200 0.473 0.000 1.187 210 S CB -1.344 62.208 63.200 0.587 0.000 0.914 210 S HN 0.855 nan 8.310 nan 0.000 0.480 211 P HA 0.002 nan 4.420 nan 0.000 0.226 211 P C 0.938 178.348 177.300 0.182 0.000 1.153 211 P CA 0.724 63.969 63.100 0.241 0.000 0.777 211 P CB -0.009 31.795 31.700 0.173 0.000 0.794 212 L N -1.719 119.582 121.223 0.130 0.000 2.607 212 L HA 0.365 4.721 4.340 0.027 0.000 0.228 212 L C 1.440 178.323 176.870 0.020 0.000 1.123 212 L CA 0.502 55.379 54.840 0.061 0.000 0.890 212 L CB -0.834 41.257 42.059 0.054 0.000 1.103 212 L HN 0.052 nan 8.230 nan 0.000 0.468 213 G N -0.042 108.767 108.800 0.015 0.000 2.136 213 G HA2 -0.337 3.640 3.960 0.027 0.000 0.242 213 G HA3 -0.337 3.640 3.960 0.027 0.000 0.242 213 G C 0.514 175.480 174.900 0.110 0.000 0.989 213 G CA 0.351 45.452 45.100 0.002 0.000 0.682 213 G HN 0.316 nan 8.290 nan 0.000 0.522 214 S N -0.277 115.480 115.700 0.095 0.000 3.405 214 S HA -0.153 4.333 4.470 0.027 0.000 0.373 214 S C 0.139 174.713 174.600 -0.042 0.000 0.939 214 S CA 1.103 59.321 58.200 0.030 0.000 1.295 214 S CB -0.268 62.997 63.200 0.109 0.000 0.919 214 S HN 0.671 nan 8.310 nan 0.000 0.535 215 P HA -0.093 nan 4.420 nan 0.000 0.221 215 P C 0.805 178.033 177.300 -0.120 0.000 1.145 215 P CA 1.486 64.561 63.100 -0.042 0.000 0.795 215 P CB -0.134 31.552 31.700 -0.024 0.000 0.775 216 D N -0.480 119.800 120.400 -0.201 0.000 2.349 216 D HA -0.043 4.614 4.640 0.027 0.000 0.214 216 D C 0.808 176.843 176.300 -0.442 0.000 1.063 216 D CA -0.231 53.601 54.000 -0.279 0.000 0.847 216 D CB -0.633 39.998 40.800 -0.282 0.000 0.933 216 D HN 0.249 nan 8.370 nan 0.000 0.513 217 R N 0.906 121.094 120.500 -0.520 0.000 2.623 217 R HA 0.139 4.495 4.340 0.027 0.000 0.271 217 R C -1.757 174.088 176.300 -0.759 0.000 1.043 217 R CA -0.854 54.746 56.100 -0.832 0.000 1.083 217 R CB -0.160 29.524 30.300 -1.026 0.000 0.974 217 R HN -0.173 nan 8.270 nan 0.000 0.436 218 P HA -0.088 nan 4.420 nan 0.000 0.226 218 P C 0.202 177.461 177.300 -0.068 0.000 1.153 218 P CA 0.982 63.927 63.100 -0.258 0.000 0.777 218 P CB -0.111 31.567 31.700 -0.037 0.000 0.794 219 W N -1.347 119.998 121.300 0.074 0.000 3.239 219 W HA 0.676 5.353 4.660 0.028 0.000 0.368 219 W C 0.009 176.578 176.519 0.083 0.000 1.154 219 W CA -0.945 56.444 57.345 0.073 0.000 1.860 219 W CB -1.194 28.314 29.460 0.080 0.000 1.094 219 W HN -0.171 nan 8.180 nan 0.000 0.643 220 A N 2.075 124.881 122.820 -0.024 0.000 2.546 220 A HA 0.366 4.703 4.320 0.027 0.000 0.243 220 A C -0.027 177.634 177.584 0.129 0.000 1.063 220 A CA 0.258 52.336 52.037 0.068 0.000 0.757 220 A CB 0.145 19.138 19.000 -0.012 0.000 0.991 220 A HN 0.248 nan 8.150 nan 0.000 0.503 221 K N 2.331 122.839 120.400 0.180 0.000 2.328 221 K HA 0.575 4.911 4.320 0.027 0.000 0.246 221 K C -2.195 174.482 176.600 0.129 0.000 0.955 221 K CA -2.144 54.236 56.287 0.155 0.000 0.817 221 K CB 1.875 34.485 32.500 0.184 0.000 1.208 221 K HN 0.224 nan 8.250 nan 0.000 0.432 222 P HA -0.145 nan 4.420 nan 0.000 0.219 222 P C 0.361 177.688 177.300 0.045 0.000 1.150 222 P CA 1.005 64.138 63.100 0.054 0.000 0.814 222 P CB 0.233 31.955 31.700 0.038 0.000 0.787 223 E N -0.337 119.901 120.200 0.064 0.000 2.478 223 E HA -0.067 4.299 4.350 0.027 0.000 0.198 223 E C -0.365 176.255 176.600 0.034 0.000 1.046 223 E CA 0.541 56.966 56.400 0.042 0.000 0.870 223 E CB -0.811 28.926 29.700 0.062 0.000 0.818 223 E HN 0.222 nan 8.360 nan 0.000 0.527 224 D N 4.260 124.725 120.400 0.107 0.000 2.390 224 D HA 0.154 4.811 4.640 0.027 0.000 0.249 224 D C -2.102 174.090 176.300 -0.180 0.000 1.144 224 D CA -1.889 52.193 54.000 0.138 0.000 0.880 224 D CB 0.875 41.971 40.800 0.494 0.000 1.182 224 D HN 0.112 nan 8.370 nan 0.000 0.451 225 P HA 0.004 nan 4.420 nan 0.000 0.269 225 P C -0.477 176.596 177.300 -0.378 0.000 1.215 225 P CA -0.319 62.393 63.100 -0.646 0.000 0.780 225 P CB 0.779 31.757 31.700 -1.203 0.000 0.898 226 S N 2.118 117.767 115.700 -0.085 0.000 2.733 226 S HA 0.265 4.751 4.470 0.027 0.000 0.307 226 S C 1.223 175.849 174.600 0.043 0.000 1.127 226 S CA -0.748 57.458 58.200 0.010 0.000 1.097 226 S CB -0.290 62.902 63.200 -0.013 0.000 1.003 226 S HN 0.279 nan 8.310 nan 0.000 0.477 227 L N 4.317 125.518 121.223 -0.037 0.000 2.012 227 L HA -0.131 4.225 4.340 0.027 0.000 0.210 227 L C 2.116 178.926 176.870 -0.100 0.000 1.073 227 L CA 1.575 56.287 54.840 -0.213 0.000 0.748 227 L CB -0.379 41.489 42.059 -0.318 0.000 0.891 227 L HN 0.657 nan 8.230 nan 0.000 0.431 228 L N -0.787 120.403 121.223 -0.055 0.000 2.275 228 L HA -0.138 4.219 4.340 0.027 0.000 0.215 228 L C 1.981 178.833 176.870 -0.031 0.000 1.119 228 L CA 0.725 55.544 54.840 -0.035 0.000 0.790 228 L CB -0.223 41.825 42.059 -0.018 0.000 0.919 228 L HN 0.271 nan 8.230 nan 0.000 0.443 229 E N -0.967 119.215 120.200 -0.030 0.000 2.476 229 E HA 0.035 4.402 4.350 0.027 0.000 0.196 229 E C -0.059 176.518 176.600 -0.038 0.000 1.029 229 E CA 0.009 56.391 56.400 -0.030 0.000 0.896 229 E CB 0.081 29.765 29.700 -0.027 0.000 1.012 229 E HN 0.233 nan 8.360 nan 0.000 0.475 230 D N 1.729 122.103 120.400 -0.043 0.000 2.371 230 D HA 0.031 4.687 4.640 0.027 0.000 0.256 230 D C -1.735 174.520 176.300 -0.075 0.000 1.193 230 D CA -1.999 51.965 54.000 -0.060 0.000 0.881 230 D CB 1.730 42.496 40.800 -0.057 0.000 1.143 230 D HN -0.164 nan 8.370 nan 0.000 0.473 231 P HA -0.099 nan 4.420 nan 0.000 0.218 231 P C 1.077 178.340 177.300 -0.060 0.000 1.148 231 P CA 1.178 64.240 63.100 -0.063 0.000 0.822 231 P CB 0.294 31.957 31.700 -0.062 0.000 0.784 232 R N -0.999 119.438 120.500 -0.105 0.000 2.090 232 R HA 0.036 4.392 4.340 0.027 0.000 0.228 232 R C 2.246 178.560 176.300 0.023 0.000 1.110 232 R CA 1.059 57.117 56.100 -0.070 0.000 0.973 232 R CB -0.660 29.482 30.300 -0.263 0.000 0.869 232 R HN 0.257 nan 8.270 nan 0.000 0.440 233 I N 0.774 121.337 120.570 -0.013 0.000 2.406 233 I HA -0.169 4.017 4.170 0.027 0.000 0.249 233 I C 1.871 177.995 176.117 0.010 0.000 1.122 233 I CA 1.079 62.396 61.300 0.028 0.000 1.431 233 I CB -0.183 37.807 38.000 -0.016 0.000 1.087 233 I HN 0.058 nan 8.210 nan 0.000 0.424 234 K N 1.357 121.751 120.400 -0.011 0.000 2.103 234 K HA -0.157 4.179 4.320 0.027 0.000 0.207 234 K C 2.264 178.864 176.600 0.000 0.000 1.048 234 K CA 1.588 57.869 56.287 -0.010 0.000 0.930 234 K CB -0.273 32.215 32.500 -0.021 0.000 0.716 234 K HN 0.316 nan 8.250 nan 0.000 0.444 235 A N 1.310 124.134 122.820 0.007 0.000 1.930 235 A HA -0.121 4.215 4.320 0.027 0.000 0.217 235 A C 2.106 179.707 177.584 0.028 0.000 1.175 235 A CA 1.173 53.216 52.037 0.011 0.000 0.627 235 A CB -0.509 18.499 19.000 0.013 0.000 0.815 235 A HN 0.168 nan 8.150 nan 0.000 0.443 236 I N -0.204 120.401 120.570 0.058 0.000 2.226 236 I HA -0.286 3.901 4.170 0.027 0.000 0.245 236 I C 2.985 179.191 176.117 0.147 0.000 1.100 236 I CA 1.021 62.389 61.300 0.112 0.000 1.374 236 I CB -0.363 37.708 38.000 0.117 0.000 1.057 236 I HN 0.360 nan 8.210 nan 0.000 0.413 237 A N 0.859 123.722 122.820 0.072 0.000 1.883 237 A HA -0.218 4.118 4.320 0.027 0.000 0.217 237 A C 2.561 180.149 177.584 0.006 0.000 1.186 237 A CA 2.068 54.122 52.037 0.029 0.000 0.624 237 A CB -0.961 18.035 19.000 -0.007 0.000 0.822 237 A HN 0.437 nan 8.150 nan 0.000 0.444 238 A N -0.289 122.528 122.820 -0.005 0.000 1.908 238 A HA -0.202 4.134 4.320 0.027 0.000 0.218 238 A C 2.142 179.699 177.584 -0.043 0.000 1.181 238 A CA 2.116 54.137 52.037 -0.026 0.000 0.627 238 A CB -0.495 18.491 19.000 -0.024 0.000 0.818 238 A HN 0.591 nan 8.150 nan 0.000 0.445 239 K N -1.218 119.150 120.400 -0.053 0.000 2.097 239 K HA -0.197 4.139 4.320 0.027 0.000 0.206 239 K C 1.429 177.892 176.600 -0.229 0.000 1.049 239 K CA 1.571 57.774 56.287 -0.141 0.000 0.933 239 K CB -0.250 32.148 32.500 -0.170 0.000 0.717 239 K HN 0.658 nan 8.250 nan 0.000 0.442 240 H N 0.292 119.317 119.070 -0.074 0.000 2.539 240 H HA 0.100 4.673 4.556 0.027 0.000 0.269 240 H C -0.251 174.963 175.328 -0.190 0.000 0.980 240 H CA 0.553 56.527 56.048 -0.123 0.000 1.152 240 H CB -0.002 29.658 29.762 -0.170 0.000 1.407 240 H HN 0.360 nan 8.280 nan 0.000 0.564 241 N N 1.350 120.009 118.700 -0.068 0.000 2.740 241 N HA -0.160 4.597 4.740 0.027 0.000 0.248 241 N C -0.673 174.746 175.510 -0.151 0.000 1.062 241 N CA 0.500 53.497 53.050 -0.088 0.000 0.704 241 N CB -0.230 38.216 38.487 -0.068 0.000 0.968 241 N HN 0.214 nan 8.380 nan 0.000 0.547 242 K N -0.334 119.951 120.400 -0.191 0.000 2.395 242 K HA 0.536 4.872 4.320 0.027 0.000 0.245 242 K C 0.587 177.107 176.600 -0.133 0.000 1.017 242 K CA -0.544 55.588 56.287 -0.259 0.000 0.852 242 K CB 0.956 33.093 32.500 -0.605 0.000 1.311 242 K HN 0.159 nan 8.250 nan 0.000 0.452 243 T N -2.743 111.756 114.554 -0.092 0.000 2.849 243 T HA 0.043 4.410 4.350 0.027 0.000 0.284 243 T C 1.360 176.045 174.700 -0.024 0.000 1.004 243 T CA -0.060 62.016 62.100 -0.040 0.000 1.021 243 T CB 1.032 69.893 68.868 -0.012 0.000 1.013 243 T HN 0.512 nan 8.240 nan 0.000 0.527 244 T N 0.535 115.082 114.554 -0.011 0.000 2.746 244 T HA -0.100 4.266 4.350 0.027 0.000 0.267 244 T C 2.213 176.922 174.700 0.014 0.000 1.039 244 T CA 1.781 63.879 62.100 -0.003 0.000 1.142 244 T CB -1.101 67.759 68.868 -0.013 0.000 0.866 244 T HN 0.797 nan 8.240 nan 0.000 0.444 245 A N 0.731 123.564 122.820 0.021 0.000 1.908 245 A HA -0.157 4.180 4.320 0.027 0.000 0.218 245 A C 2.261 179.884 177.584 0.066 0.000 1.181 245 A CA 1.956 54.017 52.037 0.041 0.000 0.627 245 A CB -0.755 18.272 19.000 0.045 0.000 0.818 245 A HN 0.690 nan 8.150 nan 0.000 0.445 246 Q N -0.627 119.214 119.800 0.068 0.000 2.124 246 Q HA -0.113 4.243 4.340 0.027 0.000 0.202 246 Q C 2.122 178.250 176.000 0.213 0.000 0.977 246 Q CA 1.586 57.467 55.803 0.129 0.000 0.850 246 Q CB -0.344 28.452 28.738 0.097 0.000 0.901 246 Q HN 0.502 nan 8.270 nan 0.000 0.429 247 V N 1.008 121.011 119.914 0.147 0.000 2.343 247 V HA -0.257 3.880 4.120 0.027 0.000 0.247 247 V C 2.115 178.282 176.094 0.122 0.000 1.051 247 V CA 1.534 63.928 62.300 0.156 0.000 1.036 247 V CB -0.441 31.423 31.823 0.068 0.000 0.654 247 V HN 0.365 nan 8.190 nan 0.000 0.451 248 L N -0.889 120.389 121.223 0.091 0.000 2.191 248 L HA -0.151 4.205 4.340 0.027 0.000 0.212 248 L C 2.211 179.170 176.870 0.148 0.000 1.103 248 L CA 1.441 56.352 54.840 0.119 0.000 0.769 248 L CB -0.386 41.719 42.059 0.076 0.000 0.908 248 L HN 0.303 nan 8.230 nan 0.000 0.438 249 I N -0.971 119.655 120.570 0.093 0.000 2.400 249 I HA -0.171 4.016 4.170 0.027 0.000 0.248 249 I C 2.680 178.769 176.117 -0.047 0.000 1.109 249 I CA 0.469 61.786 61.300 0.029 0.000 1.425 249 I CB -0.088 37.917 38.000 0.009 0.000 1.094 249 I HN 0.118 nan 8.210 nan 0.000 0.425 250 R N 1.104 121.570 120.500 -0.057 0.000 2.115 250 R HA -0.199 4.158 4.340 0.027 0.000 0.230 250 R C 2.146 178.395 176.300 -0.086 0.000 1.111 250 R CA 1.421 57.397 56.100 -0.207 0.000 0.976 250 R CB -0.814 29.265 30.300 -0.368 0.000 0.870 250 R HN 0.252 nan 8.270 nan 0.000 0.445 251 F N 2.470 122.347 119.950 -0.122 0.000 2.043 251 F HA -0.110 4.434 4.527 0.028 0.000 0.297 251 F C -1.008 174.734 175.800 -0.096 0.000 1.121 251 F CA 1.444 59.388 58.000 -0.093 0.000 1.199 251 F CB -1.215 37.758 39.000 -0.045 0.000 0.968 251 F HN 0.092 nan 8.300 nan 0.000 0.478 252 P HA -0.194 nan 4.420 nan 0.000 0.218 252 P C 2.006 179.153 177.300 -0.256 0.000 1.149 252 P CA 2.022 64.900 63.100 -0.371 0.000 0.817 252 P CB -0.382 31.194 31.700 -0.207 0.000 0.785 253 M N -0.436 119.038 119.600 -0.210 0.000 2.106 253 M HA -0.191 4.305 4.480 0.027 0.000 0.259 253 M C 2.229 178.412 176.300 -0.195 0.000 1.068 253 M CA 1.897 57.070 55.300 -0.212 0.000 1.100 253 M CB -0.928 31.495 32.600 -0.296 0.000 1.351 253 M HN -0.022 nan 8.290 nan 0.000 0.404 254 Q N -0.297 119.385 119.800 -0.196 0.000 2.482 254 Q HA -0.018 4.338 4.340 0.027 0.000 0.209 254 Q C 1.128 177.036 176.000 -0.154 0.000 0.961 254 Q CA 0.453 56.162 55.803 -0.157 0.000 0.945 254 Q CB 0.105 28.768 28.738 -0.124 0.000 1.012 254 Q HN 0.508 nan 8.270 nan 0.000 0.515 255 R N 0.380 120.756 120.500 -0.206 0.000 2.388 255 R HA 0.072 4.428 4.340 0.027 0.000 0.247 255 R C 0.119 176.328 176.300 -0.152 0.000 0.931 255 R CA -0.043 55.938 56.100 -0.199 0.000 1.082 255 R CB 0.050 30.170 30.300 -0.301 0.000 1.135 255 R HN 0.142 nan 8.270 nan 0.000 0.525 256 N N 0.542 119.163 118.700 -0.132 0.000 2.782 256 N HA -0.163 4.593 4.740 0.027 0.000 0.251 256 N C -0.929 174.521 175.510 -0.100 0.000 1.101 256 N CA 0.592 53.580 53.050 -0.103 0.000 0.764 256 N CB -1.097 37.340 38.487 -0.083 0.000 1.122 256 N HN 0.213 nan 8.380 nan 0.000 0.561 257 L N -0.443 120.708 121.223 -0.120 0.000 2.399 257 L HA 0.539 4.895 4.340 0.027 0.000 0.265 257 L C 0.896 177.722 176.870 -0.074 0.000 1.089 257 L CA -1.161 53.619 54.840 -0.099 0.000 0.802 257 L CB 1.037 43.020 42.059 -0.127 0.000 1.180 257 L HN -0.187 nan 8.230 nan 0.000 0.454 258 V N 1.793 121.687 119.914 -0.033 0.000 2.686 258 V HA 0.424 4.560 4.120 0.027 0.000 0.295 258 V C -0.030 176.084 176.094 0.034 0.000 1.057 258 V CA -0.430 61.880 62.300 0.017 0.000 1.012 258 V CB 2.024 33.882 31.823 0.057 0.000 1.006 258 V HN 0.478 nan 8.190 nan 0.000 0.477 259 V N 5.797 125.740 119.914 0.048 0.000 2.888 259 V HA 0.624 4.760 4.120 0.027 0.000 0.309 259 V C -0.632 175.504 176.094 0.070 0.000 1.114 259 V CA -0.547 61.784 62.300 0.053 0.000 0.940 259 V CB 2.092 33.919 31.823 0.007 0.000 1.021 259 V HN 0.807 nan 8.190 nan 0.000 0.426 260 I N 3.979 124.611 120.570 0.103 0.000 2.956 260 I HA 0.539 4.725 4.170 0.027 0.000 0.311 260 I C -2.592 173.605 176.117 0.133 0.000 1.436 260 I CA -1.750 59.603 61.300 0.088 0.000 0.872 260 I CB 1.298 39.345 38.000 0.079 0.000 2.099 260 I HN 0.376 nan 8.210 nan 0.000 0.624 261 P HA 0.000 nan 4.420 nan 0.000 0.266 261 P C -0.615 176.753 177.300 0.113 0.000 1.195 261 P CA 0.132 63.314 63.100 0.137 0.000 0.768 261 P CB 1.168 32.954 31.700 0.143 0.000 0.838 262 K N 2.072 122.517 120.400 0.076 0.000 2.156 262 K HA 0.476 4.813 4.320 0.027 0.000 0.271 262 K C -0.912 175.686 176.600 -0.003 0.000 0.995 262 K CA -0.395 55.905 56.287 0.023 0.000 0.890 262 K CB 0.975 33.472 32.500 -0.006 0.000 1.073 262 K HN 0.492 nan 8.250 nan 0.000 0.454 263 S N 2.090 117.772 115.700 -0.029 0.000 2.537 263 S HA 0.338 4.824 4.470 0.027 0.000 0.270 263 S C -0.246 174.318 174.600 -0.061 0.000 1.142 263 S CA -0.507 57.670 58.200 -0.038 0.000 0.870 263 S CB 1.190 64.387 63.200 -0.006 0.000 1.112 263 S HN 0.424 nan 8.310 nan 0.000 0.466 264 V N 0.758 120.637 119.914 -0.058 0.000 3.427 264 V HA 0.462 4.598 4.120 0.027 0.000 0.305 264 V C 0.251 176.319 176.094 -0.042 0.000 1.412 264 V CA 0.003 62.269 62.300 -0.056 0.000 1.086 264 V CB 0.029 31.817 31.823 -0.057 0.000 0.964 264 V HN 0.688 nan 8.190 nan 0.000 0.439 265 T N 3.528 118.063 114.554 -0.031 0.000 2.733 265 T HA 0.385 4.751 4.350 0.027 0.000 0.294 265 T C -1.749 172.946 174.700 -0.007 0.000 0.956 265 T CA -0.720 61.369 62.100 -0.018 0.000 0.987 265 T CB 1.650 70.511 68.868 -0.011 0.000 0.920 265 T HN 0.191 nan 8.240 nan 0.000 0.470 266 P HA -0.127 nan 4.420 nan 0.000 0.216 266 P C 1.251 178.566 177.300 0.025 0.000 1.153 266 P CA 1.045 64.146 63.100 0.002 0.000 0.858 266 P CB 0.288 31.987 31.700 -0.001 0.000 0.789 267 E N -0.761 119.454 120.200 0.026 0.000 2.110 267 E HA -0.152 4.214 4.350 0.027 0.000 0.193 267 E C 2.085 178.720 176.600 0.059 0.000 0.988 267 E CA 1.151 57.574 56.400 0.039 0.000 0.804 267 E CB -0.513 29.204 29.700 0.028 0.000 0.745 267 E HN 0.228 nan 8.360 nan 0.000 0.458 268 R N -0.011 120.519 120.500 0.050 0.000 2.090 268 R HA 0.042 4.398 4.340 0.027 0.000 0.228 268 R C 2.354 178.723 176.300 0.114 0.000 1.110 268 R CA 0.906 57.047 56.100 0.068 0.000 0.973 268 R CB -0.316 30.010 30.300 0.043 0.000 0.869 268 R HN 0.178 nan 8.270 nan 0.000 0.440 269 I N 0.806 121.432 120.570 0.093 0.000 2.118 269 I HA -0.335 3.852 4.170 0.027 0.000 0.241 269 I C 2.607 178.907 176.117 0.306 0.000 1.070 269 I CA 1.626 63.008 61.300 0.136 0.000 1.327 269 I CB -0.427 37.563 38.000 -0.016 0.000 1.034 269 I HN 0.213 nan 8.210 nan 0.000 0.405 270 A N -0.077 122.869 122.820 0.211 0.000 1.873 270 A HA -0.249 4.087 4.320 0.027 0.000 0.215 270 A C 2.324 180.053 177.584 0.241 0.000 1.186 270 A CA 1.848 54.021 52.037 0.226 0.000 0.616 270 A CB -0.640 18.441 19.000 0.134 0.000 0.823 270 A HN 0.494 nan 8.150 nan 0.000 0.442 271 E N -0.131 120.177 120.200 0.179 0.000 2.072 271 E HA -0.209 4.158 4.350 0.027 0.000 0.191 271 E C 1.628 178.335 176.600 0.178 0.000 0.985 271 E CA 1.145 57.636 56.400 0.150 0.000 0.801 271 E CB -0.131 29.628 29.700 0.099 0.000 0.750 271 E HN 0.525 nan 8.360 nan 0.000 0.452 272 N N 0.123 118.950 118.700 0.211 0.000 2.205 272 N HA -0.179 4.577 4.740 0.027 0.000 0.186 272 N C 1.360 176.990 175.510 0.200 0.000 1.015 272 N CA 0.833 54.010 53.050 0.211 0.000 0.862 272 N CB -0.380 38.266 38.487 0.265 0.000 0.986 272 N HN 0.203 nan 8.380 nan 0.000 0.429 273 F N 1.265 121.264 119.950 0.083 0.000 2.558 273 F HA 0.093 4.636 4.527 0.027 0.000 0.298 273 F C 0.660 176.525 175.800 0.108 0.000 1.119 273 F CA 0.531 58.514 58.000 -0.028 0.000 1.451 273 F CB 0.196 39.115 39.000 -0.135 0.000 1.091 273 F HN -0.178 nan 8.300 nan 0.000 0.563 274 K N 0.870 121.363 120.400 0.154 0.000 2.751 274 K HA 0.168 4.504 4.320 0.027 0.000 0.252 274 K C 0.485 177.169 176.600 0.139 0.000 1.277 274 K CA 0.106 56.482 56.287 0.148 0.000 1.226 274 K CB 0.113 32.709 32.500 0.160 0.000 1.658 274 K HN 0.194 nan 8.250 nan 0.000 0.303 275 V N -3.181 116.726 119.914 -0.010 0.000 3.398 275 V HA 0.199 4.335 4.120 0.027 0.000 0.298 275 V C 0.708 176.530 176.094 -0.452 0.000 1.496 275 V CA -0.121 62.088 62.300 -0.153 0.000 1.044 275 V CB -0.528 31.102 31.823 -0.323 0.000 0.880 275 V HN 0.271 nan 8.190 nan 0.000 0.443 276 F N 2.575 122.393 119.950 -0.219 0.000 2.765 276 F HA 0.326 4.869 4.527 0.027 0.000 0.302 276 F C 1.643 177.348 175.800 -0.158 0.000 1.111 276 F CA 0.717 58.576 58.000 -0.235 0.000 1.359 276 F CB 0.543 39.403 39.000 -0.234 0.000 1.097 276 F HN 0.399 nan 8.300 nan 0.000 0.577 277 D N -0.309 120.126 120.400 0.059 0.000 2.599 277 D HA 0.060 4.716 4.640 0.027 0.000 0.249 277 D C -0.180 176.220 176.300 0.167 0.000 1.313 277 D CA -0.040 54.021 54.000 0.103 0.000 0.815 277 D CB -0.494 40.387 40.800 0.134 0.000 1.077 277 D HN 0.205 nan 8.370 nan 0.000 0.492 278 F N -0.719 119.216 119.950 -0.026 0.000 2.650 278 F HA 0.779 5.322 4.527 0.027 0.000 0.320 278 F C -1.199 174.561 175.800 -0.066 0.000 1.091 278 F CA -1.048 56.936 58.000 -0.026 0.000 0.962 278 F CB 1.397 40.384 39.000 -0.022 0.000 1.363 278 F HN -0.291 nan 8.300 nan 0.000 0.482 279 E N 2.113 122.314 120.200 0.003 0.000 2.275 279 E HA 0.425 4.792 4.350 0.027 0.000 0.270 279 E C -1.464 175.098 176.600 -0.065 0.000 0.882 279 E CA -0.822 55.498 56.400 -0.132 0.000 0.758 279 E CB 3.056 32.734 29.700 -0.036 0.000 1.195 279 E HN 0.612 nan 8.360 nan 0.000 0.419 280 L N 2.282 123.412 121.223 -0.155 0.000 2.380 280 L HA 0.169 4.526 4.340 0.027 0.000 0.273 280 L C 0.954 177.845 176.870 0.035 0.000 1.138 280 L CA -0.254 54.539 54.840 -0.078 0.000 0.832 280 L CB 0.722 42.746 42.059 -0.058 0.000 1.124 280 L HN 0.575 nan 8.230 nan 0.000 0.454 281 S N 0.587 116.356 115.700 0.115 0.000 2.608 281 S HA 0.057 4.543 4.470 0.027 0.000 0.261 281 S C 1.282 175.911 174.600 0.048 0.000 1.314 281 S CA -0.207 58.042 58.200 0.082 0.000 0.992 281 S CB 1.290 64.547 63.200 0.095 0.000 0.935 281 S HN 0.745 nan 8.310 nan 0.000 0.564 282 S N 0.174 115.892 115.700 0.030 0.000 2.383 282 S HA -0.275 4.211 4.470 0.027 0.000 0.229 282 S C 1.892 176.502 174.600 0.018 0.000 1.030 282 S CA 1.325 59.537 58.200 0.019 0.000 1.002 282 S CB -0.914 62.291 63.200 0.009 0.000 0.829 282 S HN 0.844 nan 8.310 nan 0.000 0.467 283 Q N 1.156 120.968 119.800 0.020 0.000 2.084 283 Q HA -0.187 4.170 4.340 0.027 0.000 0.202 283 Q C 1.405 177.407 176.000 0.003 0.000 0.978 283 Q CA 1.802 57.610 55.803 0.010 0.000 0.844 283 Q CB -0.273 28.474 28.738 0.015 0.000 0.898 283 Q HN 0.533 nan 8.270 nan 0.000 0.426 284 D N 0.042 120.462 120.400 0.032 0.000 2.104 284 D HA -0.192 4.465 4.640 0.027 0.000 0.194 284 D C 1.933 178.216 176.300 -0.029 0.000 0.994 284 D CA 1.224 55.238 54.000 0.023 0.000 0.830 284 D CB -0.109 40.748 40.800 0.095 0.000 0.959 284 D HN 0.330 nan 8.370 nan 0.000 0.452 285 M N 0.438 120.052 119.600 0.024 0.000 2.086 285 M HA -0.098 4.398 4.480 0.027 0.000 0.261 285 M C 2.274 178.599 176.300 0.042 0.000 1.067 285 M CA 1.214 56.569 55.300 0.093 0.000 1.116 285 M CB -1.369 31.298 32.600 0.111 0.000 1.348 285 M HN -0.043 nan 8.290 nan 0.000 0.407 286 T N 0.490 115.040 114.554 -0.006 0.000 2.788 286 T HA -0.104 4.263 4.350 0.027 0.000 0.268 286 T C 1.827 176.447 174.700 -0.132 0.000 1.044 286 T CA 1.859 63.937 62.100 -0.038 0.000 1.139 286 T CB -0.306 68.546 68.868 -0.026 0.000 0.867 286 T HN 0.413 nan 8.240 nan 0.000 0.454 287 T N 2.434 116.882 114.554 -0.176 0.000 2.708 287 T HA 0.025 4.392 4.350 0.027 0.000 0.266 287 T C 1.980 176.231 174.700 -0.749 0.000 1.037 287 T CA 0.916 62.817 62.100 -0.332 0.000 1.146 287 T CB -0.466 68.286 68.868 -0.193 0.000 0.865 287 T HN 0.247 nan 8.240 nan 0.000 0.435 288 L N 0.395 121.254 121.223 -0.607 0.000 2.046 288 L HA -0.043 4.313 4.340 0.027 0.000 0.208 288 L C 2.454 178.986 176.870 -0.562 0.000 1.077 288 L CA 1.059 55.413 54.840 -0.809 0.000 0.747 288 L CB -0.594 40.826 42.059 -1.065 0.000 0.896 288 L HN 0.242 nan 8.230 nan 0.000 0.432 289 L N -0.400 120.700 121.223 -0.206 0.000 2.131 289 L HA -0.200 4.157 4.340 0.027 0.000 0.210 289 L C 2.744 179.581 176.870 -0.055 0.000 1.092 289 L CA 1.407 56.264 54.840 0.028 0.000 0.759 289 L CB -0.567 41.543 42.059 0.086 0.000 0.903 289 L HN 0.409 nan 8.230 nan 0.000 0.435 290 S N -1.287 114.284 115.700 -0.214 0.000 2.507 290 S HA -0.151 4.335 4.470 0.027 0.000 0.235 290 S C 1.554 176.198 174.600 0.074 0.000 0.988 290 S CA 0.476 58.613 58.200 -0.105 0.000 0.944 290 S CB -0.437 62.680 63.200 -0.138 0.000 0.762 290 S HN 0.393 nan 8.310 nan 0.000 0.526 291 Y N 1.982 122.332 120.300 0.084 0.000 2.529 291 Y HA 0.380 4.946 4.550 0.027 0.000 0.290 291 Y C 0.957 176.998 175.900 0.235 0.000 1.177 291 Y CA -1.671 56.522 58.100 0.155 0.000 1.305 291 Y CB -1.598 36.974 38.460 0.186 0.000 1.047 291 Y HN 0.336 nan 8.280 nan 0.000 0.522 292 N N 1.905 120.784 118.700 0.298 0.000 2.356 292 N HA -0.055 4.702 4.740 0.027 0.000 0.252 292 N C 0.450 176.093 175.510 0.221 0.000 1.241 292 N CA 0.448 53.659 53.050 0.269 0.000 0.861 292 N CB 0.434 39.019 38.487 0.164 0.000 1.075 292 N HN 0.272 nan 8.380 nan 0.000 0.461 293 R N 1.594 122.237 120.500 0.239 0.000 2.549 293 R HA 0.269 4.625 4.340 0.027 0.000 0.399 293 R C -0.409 176.017 176.300 0.211 0.000 0.964 293 R CA -0.568 55.631 56.100 0.165 0.000 1.173 293 R CB -0.140 30.205 30.300 0.076 0.000 1.535 293 R HN 0.511 nan 8.270 nan 0.000 0.551 294 N N 0.540 119.369 118.700 0.215 0.000 2.708 294 N HA -0.216 4.540 4.740 0.027 0.000 0.249 294 N C -1.106 174.551 175.510 0.245 0.000 1.097 294 N CA 1.128 54.284 53.050 0.177 0.000 0.710 294 N CB -1.105 37.455 38.487 0.122 0.000 1.032 294 N HN 0.438 nan 8.380 nan 0.000 0.551 295 W N 2.064 123.458 121.300 0.157 0.000 2.416 295 W HA 0.317 4.994 4.660 0.030 0.000 0.318 295 W C 0.548 177.218 176.519 0.251 0.000 1.150 295 W CA -0.731 56.723 57.345 0.182 0.000 1.392 295 W CB 0.353 29.914 29.460 0.169 0.000 1.311 295 W HN -0.002 nan 8.180 nan 0.000 0.436 296 R N 5.649 126.044 120.500 -0.174 0.000 2.265 296 R HA 0.247 4.603 4.340 0.027 0.000 0.328 296 R C 0.878 176.992 176.300 -0.309 0.000 0.969 296 R CA -0.119 55.873 56.100 -0.180 0.000 0.832 296 R CB 1.189 31.398 30.300 -0.152 0.000 1.139 296 R HN 0.585 nan 8.270 nan 0.000 0.457 297 V N 1.366 121.156 119.914 -0.207 0.000 2.788 297 V HA 0.079 4.216 4.120 0.027 0.000 0.251 297 V C 0.650 176.991 176.094 0.412 0.000 1.068 297 V CA 0.426 62.705 62.300 -0.036 0.000 1.090 297 V CB 0.142 31.988 31.823 0.038 0.000 0.710 297 V HN 0.669 nan 8.190 nan 0.000 0.467 298 C N 1.793 121.342 119.300 0.415 0.000 2.357 298 C HA 0.865 5.341 4.460 0.027 0.000 0.300 298 C C 1.126 176.431 174.990 0.526 0.000 1.074 298 C CA 0.109 59.483 59.018 0.594 0.000 1.566 298 C CB -0.403 27.818 27.740 0.802 0.000 1.791 298 C HN 0.641 nan 8.230 nan 0.000 0.415 299 A N 3.706 126.713 122.820 0.312 0.000 2.508 299 A HA 0.401 4.738 4.320 0.027 0.000 0.257 299 A C 0.812 178.581 177.584 0.309 0.000 1.226 299 A CA -0.206 52.079 52.037 0.414 0.000 0.947 299 A CB -0.184 18.956 19.000 0.235 0.000 1.079 299 A HN 1.287 nan 8.150 nan 0.000 0.531 300 L N -0.450 120.790 121.223 0.027 0.000 3.879 300 L HA -0.212 4.144 4.340 0.027 0.000 0.481 300 L C 0.802 177.638 176.870 -0.056 0.000 1.232 300 L CA 0.382 55.111 54.840 -0.185 0.000 0.736 300 L CB -1.460 40.261 42.059 -0.563 0.000 1.511 300 L HN 0.526 nan 8.230 nan 0.000 0.830 301 L N -0.400 120.731 121.223 -0.155 0.000 2.275 301 L HA -0.143 4.214 4.340 0.027 0.000 0.215 301 L C 2.186 178.947 176.870 -0.182 0.000 1.119 301 L CA 1.365 56.114 54.840 -0.152 0.000 0.790 301 L CB -0.319 41.620 42.059 -0.199 0.000 0.919 301 L HN 0.875 nan 8.230 nan 0.000 0.443 302 S N -2.237 113.351 115.700 -0.187 0.000 2.515 302 S HA -0.089 4.397 4.470 0.027 0.000 0.231 302 S C 1.329 175.840 174.600 -0.147 0.000 0.987 302 S CA 0.253 58.352 58.200 -0.168 0.000 0.936 302 S CB -0.430 62.656 63.200 -0.191 0.000 0.766 302 S HN 0.444 nan 8.310 nan 0.000 0.528 303 C N 2.414 121.631 119.300 -0.139 0.000 3.115 303 C HA 0.364 4.840 4.460 0.027 0.000 0.277 303 C C 2.416 177.290 174.990 -0.193 0.000 1.460 303 C CA -0.056 58.913 59.018 -0.081 0.000 1.789 303 C CB -1.137 26.629 27.740 0.043 0.000 2.674 303 C HN 0.815 nan 8.230 nan 0.000 0.582 304 T N -0.748 113.533 114.554 -0.456 0.000 2.962 304 T HA -0.134 4.233 4.350 0.027 0.000 0.270 304 T C 1.758 176.322 174.700 -0.227 0.000 1.088 304 T CA 1.881 63.505 62.100 -0.794 0.000 1.127 304 T CB -0.384 68.111 68.868 -0.621 0.000 0.883 304 T HN 0.574 nan 8.240 nan 0.000 0.493 305 S N 0.149 115.782 115.700 -0.112 0.000 2.474 305 S HA -0.078 4.408 4.470 0.027 0.000 0.235 305 S C 0.958 175.580 174.600 0.035 0.000 0.997 305 S CA -0.092 58.086 58.200 -0.036 0.000 0.949 305 S CB -0.876 62.287 63.200 -0.063 0.000 0.766 305 S HN 0.728 nan 8.310 nan 0.000 0.517 306 H N 3.179 122.246 119.070 -0.005 0.000 2.652 306 H HA 0.189 4.759 4.556 0.023 0.000 0.349 306 H C 1.353 176.725 175.328 0.072 0.000 1.099 306 H CA 0.544 56.612 56.048 0.033 0.000 1.417 306 H CB 1.111 30.910 29.762 0.060 0.000 1.457 306 H HN 0.436 nan 8.280 nan 0.000 0.568 307 K N 2.692 123.130 120.400 0.064 0.000 2.442 307 K HA -0.096 4.240 4.320 0.027 0.000 0.198 307 K C -0.282 176.446 176.600 0.213 0.000 1.044 307 K CA 1.628 57.985 56.287 0.117 0.000 0.948 307 K CB 0.390 32.892 32.500 0.004 0.000 0.762 307 K HN 0.425 nan 8.250 nan 0.000 0.472 308 D N -0.242 120.335 120.400 0.296 0.000 2.513 308 D HA -0.009 4.648 4.640 0.027 0.000 0.222 308 D C -0.759 175.511 176.300 -0.050 0.000 1.210 308 D CA -0.444 53.598 54.000 0.070 0.000 0.825 308 D CB 0.019 40.829 40.800 0.016 0.000 1.037 308 D HN 0.143 nan 8.370 nan 0.000 0.506 309 Y N 4.056 124.306 120.300 -0.084 0.000 2.805 309 Y HA 0.000 4.564 4.550 0.024 0.000 0.331 309 Y C -1.342 174.330 175.900 -0.379 0.000 1.241 309 Y CA -0.861 57.074 58.100 -0.275 0.000 1.546 309 Y CB 0.997 39.284 38.460 -0.288 0.000 1.248 309 Y HN -0.076 nan 8.280 nan 0.000 0.559 310 P HA -0.056 nan 4.420 nan 0.000 0.235 310 P C 0.056 177.009 177.300 -0.578 0.000 1.177 310 P CA 0.992 63.616 63.100 -0.793 0.000 0.785 310 P CB 0.223 31.388 31.700 -0.892 0.000 0.885 311 F N -0.825 118.608 119.950 -0.861 0.000 2.684 311 F HA 0.237 4.784 4.527 0.033 0.000 0.298 311 F C 1.981 177.796 175.800 0.025 0.000 1.120 311 F CA -0.607 57.228 58.000 -0.275 0.000 1.332 311 F CB -0.941 37.955 39.000 -0.173 0.000 0.986 311 F HN -0.022 nan 8.300 nan 0.000 0.524 312 H N -0.923 118.332 119.070 0.309 0.000 2.403 312 H HA 0.057 4.628 4.556 0.025 0.000 0.298 312 H C 1.033 176.456 175.328 0.158 0.000 1.059 312 H CA 0.529 56.728 56.048 0.252 0.000 1.363 312 H CB 0.109 29.993 29.762 0.204 0.000 1.410 312 H HN 0.093 nan 8.280 nan 0.000 0.528 313 E N 1.415 121.750 120.200 0.226 0.000 2.438 313 E HA -0.089 4.277 4.350 0.027 0.000 0.261 313 E C 1.435 178.126 176.600 0.153 0.000 1.103 313 E CA 0.155 56.629 56.400 0.123 0.000 0.959 313 E CB 0.905 30.614 29.700 0.015 0.000 0.958 313 E HN 0.467 nan 8.360 nan 0.000 0.447 314 E N 1.489 121.776 120.200 0.145 0.000 2.106 314 E HA -0.135 4.231 4.350 0.027 0.000 0.192 314 E C 0.169 176.971 176.600 0.337 0.000 0.984 314 E CA 0.884 57.426 56.400 0.237 0.000 0.806 314 E CB 0.150 30.025 29.700 0.291 0.000 0.750 314 E HN 0.354 nan 8.360 nan 0.000 0.458 315 F N 0.000 120.001 119.950 0.085 0.000 2.286 315 F HA 0.000 4.545 4.527 0.030 0.000 0.279 315 F CA 0.000 58.047 58.000 0.078 0.000 1.383 315 F CB 0.000 39.009 39.000 0.016 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574