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 2qxw_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 PFH 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 0.000 176.372 176.300 0.121 0.000 1.140 0 M CA 0.000 55.344 55.300 0.073 0.000 0.988 0 M CB 0.000 32.623 32.600 0.039 0.000 1.302 1 A N 1.240 124.088 122.820 0.046 0.000 2.531 1 A HA 0.298 4.634 4.320 0.028 0.000 0.236 1 A C 1.042 178.648 177.584 0.037 0.000 1.062 1 A CA 0.700 52.742 52.037 0.009 0.000 0.760 1 A CB 0.081 19.078 19.000 -0.006 0.000 0.995 1 A HN 1.017 nan 8.150 nan 0.000 0.501 2 S N 2.062 117.731 115.700 -0.052 0.000 2.470 2 S HA 0.079 4.566 4.470 0.028 0.000 0.225 2 S C 0.802 175.413 174.600 0.019 0.000 1.006 2 S CA 0.346 58.502 58.200 -0.073 0.000 0.934 2 S CB 0.010 63.059 63.200 -0.251 0.000 0.778 2 S HN 0.724 nan 8.310 nan 0.000 0.517 3 R N -0.181 120.314 120.500 -0.009 0.000 2.854 3 R HA 0.681 5.038 4.340 0.028 0.000 0.271 3 R C -1.422 174.853 176.300 -0.041 0.000 0.994 3 R CA -0.740 55.340 56.100 -0.033 0.000 0.945 3 R CB 1.908 32.183 30.300 -0.041 0.000 1.194 3 R HN 0.267 nan 8.270 nan 0.000 0.476 4 I N 1.993 122.518 120.570 -0.074 0.000 2.530 4 I HA 0.264 4.451 4.170 0.028 0.000 0.297 4 I C -1.020 175.053 176.117 -0.074 0.000 1.011 4 I CA -1.287 59.972 61.300 -0.069 0.000 1.107 4 I CB 1.676 39.631 38.000 -0.076 0.000 1.285 4 I HN 0.415 nan 8.210 nan 0.000 0.436 5 L N 8.005 129.199 121.223 -0.049 0.000 2.319 5 L HA 0.401 4.757 4.340 0.028 0.000 0.280 5 L C -0.921 175.929 176.870 -0.033 0.000 1.099 5 L CA 0.306 55.126 54.840 -0.034 0.000 0.828 5 L CB 0.562 42.607 42.059 -0.023 0.000 1.150 5 L HN 0.481 nan 8.230 nan 0.000 0.442 6 L N 4.081 125.293 121.223 -0.018 0.000 2.416 6 L HA 0.361 4.718 4.340 0.028 0.000 0.262 6 L C 1.052 177.926 176.870 0.007 0.000 1.093 6 L CA -0.722 54.116 54.840 -0.004 0.000 0.801 6 L CB 0.734 42.810 42.059 0.029 0.000 1.191 6 L HN 0.755 nan 8.230 nan 0.000 0.459 7 N N 0.449 119.155 118.700 0.011 0.000 2.515 7 N HA -0.144 4.613 4.740 0.028 0.000 0.191 7 N C 0.575 176.106 175.510 0.034 0.000 1.182 7 N CA 0.278 53.340 53.050 0.018 0.000 0.879 7 N CB -0.531 37.966 38.487 0.016 0.000 0.984 7 N HN 0.646 nan 8.380 nan 0.000 0.453 8 N N -0.555 118.163 118.700 0.030 0.000 2.280 8 N HA 0.116 4.872 4.740 0.028 0.000 0.192 8 N C 1.096 176.609 175.510 0.005 0.000 1.109 8 N CA 0.511 53.568 53.050 0.012 0.000 0.855 8 N CB -0.213 38.264 38.487 -0.016 0.000 0.974 8 N HN 0.273 nan 8.380 nan 0.000 0.482 9 G N -0.900 107.908 108.800 0.012 0.000 2.176 9 G HA2 -0.196 3.780 3.960 0.028 0.000 0.253 9 G HA3 -0.196 3.780 3.960 0.028 0.000 0.253 9 G C 0.227 175.136 174.900 0.015 0.000 0.979 9 G CA 0.287 45.391 45.100 0.008 0.000 0.641 9 G HN 0.835 nan 8.290 nan 0.000 0.530 10 A N -0.208 122.633 122.820 0.035 0.000 2.264 10 A HA 0.777 5.113 4.320 0.028 0.000 0.304 10 A C 0.299 177.924 177.584 0.069 0.000 1.100 10 A CA -0.212 51.867 52.037 0.071 0.000 0.839 10 A CB 0.772 19.848 19.000 0.126 0.000 1.121 10 A HN 0.295 nan 8.150 nan 0.000 0.496 11 K N 0.606 121.052 120.400 0.076 0.000 2.182 11 K HA 0.493 4.830 4.320 0.028 0.000 0.262 11 K C -0.966 175.592 176.600 -0.070 0.000 0.957 11 K CA -0.150 56.140 56.287 0.004 0.000 0.842 11 K CB 1.822 34.326 32.500 0.006 0.000 1.099 11 K HN 0.764 nan 8.250 nan 0.000 0.438 12 M N 4.462 123.882 119.600 -0.300 0.000 2.243 12 M HA 0.355 4.852 4.480 0.028 0.000 0.324 12 M C -2.553 173.483 176.300 -0.439 0.000 1.031 12 M CA -2.082 52.726 55.300 -0.819 0.000 0.949 12 M CB 1.788 33.804 32.600 -0.974 0.000 1.615 12 M HN 0.188 nan 8.290 nan 0.000 0.430 13 P HA 0.043 nan 4.420 nan 0.000 0.267 13 P C 0.536 177.884 177.300 0.079 0.000 1.205 13 P CA 0.048 63.139 63.100 -0.013 0.000 0.765 13 P CB 0.156 31.948 31.700 0.154 0.000 0.828 14 I N 0.785 121.415 120.570 0.099 0.000 2.676 14 I HA 0.028 4.215 4.170 0.028 0.000 0.259 14 I C 0.174 176.373 176.117 0.137 0.000 1.194 14 I CA 1.117 62.469 61.300 0.087 0.000 1.473 14 I CB -0.072 37.949 38.000 0.036 0.000 1.096 14 I HN 0.120 nan 8.210 nan 0.000 0.443 15 L N 2.946 124.298 121.223 0.215 0.000 2.275 15 L HA 0.650 5.007 4.340 0.028 0.000 0.288 15 L C 0.278 177.270 176.870 0.203 0.000 1.046 15 L CA 0.208 55.150 54.840 0.169 0.000 0.805 15 L CB 0.907 43.048 42.059 0.137 0.000 1.193 15 L HN 0.279 nan 8.230 nan 0.000 0.426 16 G N 3.330 112.128 108.800 -0.004 0.000 2.658 16 G HA2 0.527 4.503 3.960 0.028 0.000 0.292 16 G HA3 0.527 4.503 3.960 0.028 0.000 0.292 16 G C -1.759 173.207 174.900 0.111 0.000 1.320 16 G CA -0.585 44.370 45.100 -0.243 0.000 0.933 16 G HN 0.387 nan 8.290 nan 0.000 0.476 17 L N 1.530 122.812 121.223 0.098 0.000 2.265 17 L HA 0.690 5.047 4.340 0.028 0.000 0.288 17 L C 0.853 177.730 176.870 0.012 0.000 1.058 17 L CA -0.237 54.602 54.840 -0.002 0.000 0.809 17 L CB 0.771 42.680 42.059 -0.250 0.000 1.179 17 L HN 0.633 nan 8.230 nan 0.000 0.429 18 G N 2.074 110.903 108.800 0.049 0.000 2.503 18 G HA2 0.409 4.385 3.960 0.028 0.000 0.257 18 G HA3 0.409 4.385 3.960 0.028 0.000 0.257 18 G C 0.461 175.398 174.900 0.062 0.000 1.214 18 G CA 0.306 45.460 45.100 0.090 0.000 0.839 18 G HN 0.820 nan 8.290 nan 0.000 0.559 19 T N -2.703 111.918 114.554 0.112 0.000 3.087 19 T HA 0.054 4.420 4.350 0.028 0.000 0.283 19 T C 0.147 174.850 174.700 0.006 0.000 0.956 19 T CA -0.505 61.648 62.100 0.088 0.000 0.894 19 T CB -0.073 68.897 68.868 0.170 0.000 1.160 19 T HN 0.455 nan 8.240 nan 0.000 0.532 20 W N 3.907 124.930 121.300 -0.461 0.000 2.308 20 W HA 0.450 5.129 4.660 0.032 0.000 0.324 20 W C 0.534 176.839 176.519 -0.357 0.000 1.387 20 W CA -0.445 56.386 57.345 -0.855 0.000 1.250 20 W CB 0.065 28.859 29.460 -1.110 0.000 1.257 20 W HN 0.434 nan 8.180 nan 0.000 0.554 21 K N 2.057 122.192 120.400 -0.441 0.000 3.548 21 K HA -0.181 4.156 4.320 0.028 0.000 0.296 21 K C 0.287 176.749 176.600 -0.230 0.000 1.324 21 K CA 1.041 57.055 56.287 -0.455 0.000 0.976 21 K CB -1.854 30.186 32.500 -0.768 0.000 1.294 21 K HN 0.369 nan 8.250 nan 0.000 0.464 22 S N 2.583 118.199 115.700 -0.139 0.000 2.465 22 S HA 0.198 4.684 4.470 0.028 0.000 0.280 22 S C -2.196 172.380 174.600 -0.039 0.000 1.232 22 S CA -0.784 57.369 58.200 -0.079 0.000 1.066 22 S CB 0.582 63.756 63.200 -0.043 0.000 0.929 22 S HN -0.003 nan 8.310 nan 0.000 0.494 23 P HA 0.134 nan 4.420 nan 0.000 0.269 23 P C -1.923 175.377 177.300 0.000 0.000 1.209 23 P CA -1.248 61.840 63.100 -0.020 0.000 0.776 23 P CB 0.130 31.813 31.700 -0.029 0.000 0.876 24 P HA -0.124 nan 4.420 nan 0.000 0.218 24 P C 1.361 178.668 177.300 0.012 0.000 1.148 24 P CA 1.682 64.796 63.100 0.023 0.000 0.822 24 P CB -0.276 31.442 31.700 0.030 0.000 0.784 25 G N -1.070 107.733 108.800 0.005 0.000 2.848 25 G HA2 -0.145 3.831 3.960 0.028 0.000 0.208 25 G HA3 -0.145 3.831 3.960 0.028 0.000 0.208 25 G C 1.295 176.191 174.900 -0.006 0.000 1.152 25 G CA 0.274 45.375 45.100 0.001 0.000 0.789 25 G HN 0.322 nan 8.290 nan 0.000 0.531 26 Q N -1.163 118.631 119.800 -0.010 0.000 2.322 26 Q HA 0.214 4.571 4.340 0.028 0.000 0.250 26 Q C 2.201 178.190 176.000 -0.019 0.000 0.853 26 Q CA -0.116 55.677 55.803 -0.018 0.000 0.951 26 Q CB 0.596 29.319 28.738 -0.026 0.000 1.114 26 Q HN 0.251 nan 8.270 nan 0.000 0.523 27 V N 0.751 120.658 119.914 -0.012 0.000 2.667 27 V HA -0.181 3.956 4.120 0.028 0.000 0.252 27 V C 1.779 177.866 176.094 -0.012 0.000 1.065 27 V CA 2.060 64.353 62.300 -0.012 0.000 1.083 27 V CB -0.134 31.694 31.823 0.009 0.000 0.692 27 V HN 0.391 nan 8.190 nan 0.000 0.468 28 T N 0.010 114.561 114.554 -0.006 0.000 2.708 28 T HA -0.236 4.131 4.350 0.028 0.000 0.266 28 T C 1.752 176.441 174.700 -0.018 0.000 1.037 28 T CA 2.016 64.112 62.100 -0.008 0.000 1.146 28 T CB -0.236 68.630 68.868 -0.003 0.000 0.865 28 T HN 0.738 nan 8.240 nan 0.000 0.435 29 E N 1.019 121.208 120.200 -0.020 0.000 2.110 29 E HA -0.130 4.237 4.350 0.028 0.000 0.193 29 E C 2.368 178.944 176.600 -0.039 0.000 0.988 29 E CA 1.025 57.410 56.400 -0.025 0.000 0.804 29 E CB -0.242 29.445 29.700 -0.021 0.000 0.745 29 E HN 0.463 nan 8.360 nan 0.000 0.458 30 A N 0.623 123.415 122.820 -0.047 0.000 1.883 30 A HA -0.151 4.185 4.320 0.028 0.000 0.217 30 A C 2.420 179.941 177.584 -0.105 0.000 1.186 30 A CA 1.643 53.635 52.037 -0.075 0.000 0.624 30 A CB -0.731 18.224 19.000 -0.075 0.000 0.822 30 A HN 0.240 nan 8.150 nan 0.000 0.444 31 V N 0.032 119.898 119.914 -0.080 0.000 2.427 31 V HA -0.247 3.890 4.120 0.028 0.000 0.248 31 V C 2.421 178.473 176.094 -0.070 0.000 1.051 31 V CA 2.248 64.497 62.300 -0.085 0.000 1.048 31 V CB -0.680 31.119 31.823 -0.041 0.000 0.666 31 V HN 0.538 nan 8.190 nan 0.000 0.456 32 K N -0.179 120.192 120.400 -0.048 0.000 2.032 32 K HA -0.159 4.178 4.320 0.028 0.000 0.209 32 K C 2.101 178.676 176.600 -0.042 0.000 1.048 32 K CA 1.581 57.847 56.287 -0.035 0.000 0.927 32 K CB -0.493 31.992 32.500 -0.024 0.000 0.712 32 K HN 0.311 nan 8.250 nan 0.000 0.441 33 V N 1.421 121.304 119.914 -0.051 0.000 2.295 33 V HA -0.289 3.848 4.120 0.028 0.000 0.246 33 V C 2.374 178.432 176.094 -0.061 0.000 1.049 33 V CA 2.064 64.337 62.300 -0.045 0.000 1.024 33 V CB -0.743 31.056 31.823 -0.041 0.000 0.648 33 V HN 0.397 nan 8.190 nan 0.000 0.447 34 A N -0.016 122.721 122.820 -0.138 0.000 1.865 34 A HA -0.228 4.109 4.320 0.028 0.000 0.217 34 A C 2.181 179.746 177.584 -0.033 0.000 1.191 34 A CA 2.242 54.142 52.037 -0.229 0.000 0.623 34 A CB -0.620 18.023 19.000 -0.595 0.000 0.826 34 A HN 0.509 nan 8.150 nan 0.000 0.444 35 I N -0.171 120.375 120.570 -0.041 0.000 2.226 35 I HA -0.245 3.942 4.170 0.028 0.000 0.245 35 I C 1.789 177.888 176.117 -0.030 0.000 1.100 35 I CA 1.504 62.798 61.300 -0.010 0.000 1.374 35 I CB -0.504 37.494 38.000 -0.004 0.000 1.057 35 I HN 0.259 nan 8.210 nan 0.000 0.413 36 D N 0.393 120.776 120.400 -0.029 0.000 2.182 36 D HA -0.132 4.524 4.640 0.028 0.000 0.201 36 D C 2.029 178.306 176.300 -0.040 0.000 0.986 36 D CA 1.523 55.507 54.000 -0.026 0.000 0.847 36 D CB -0.109 40.681 40.800 -0.016 0.000 0.942 36 D HN 0.381 nan 8.370 nan 0.000 0.467 37 V N -3.820 116.062 119.914 -0.054 0.000 3.647 37 V HA 0.561 4.698 4.120 0.028 0.000 0.279 37 V C 1.318 177.219 176.094 -0.322 0.000 1.314 37 V CA 0.799 63.049 62.300 -0.084 0.000 1.125 37 V CB 0.397 32.225 31.823 0.008 0.000 0.907 37 V HN 0.218 nan 8.190 nan 0.000 0.434 38 G N -1.197 107.365 108.800 -0.396 0.000 2.296 38 G HA2 -0.191 3.786 3.960 0.028 0.000 0.188 38 G HA3 -0.191 3.786 3.960 0.028 0.000 0.188 38 G C -0.239 174.235 174.900 -0.711 0.000 1.000 38 G CA -0.141 44.595 45.100 -0.607 0.000 0.672 38 G HN 0.479 nan 8.290 nan 0.000 0.483 39 Y N 1.242 121.104 120.300 -0.730 0.000 2.597 39 Y HA 0.490 5.056 4.550 0.028 0.000 0.336 39 Y C 1.819 177.696 175.900 -0.038 0.000 1.216 39 Y CA 0.254 58.205 58.100 -0.249 0.000 1.463 39 Y CB 0.646 39.046 38.460 -0.101 0.000 1.303 39 Y HN -0.003 nan 8.280 nan 0.000 0.576 40 R N 0.536 121.198 120.500 0.270 0.000 2.394 40 R HA 0.058 4.415 4.340 0.028 0.000 0.220 40 R C -0.394 176.108 176.300 0.337 0.000 0.887 40 R CA 0.089 56.332 56.100 0.239 0.000 1.034 40 R CB 0.165 30.578 30.300 0.189 0.000 1.179 40 R HN 0.762 nan 8.270 nan 0.000 0.561 41 H N 0.038 119.273 119.070 0.276 0.000 2.547 41 H HA 0.497 5.070 4.556 0.028 0.000 0.342 41 H C -1.159 174.330 175.328 0.267 0.000 1.048 41 H CA -0.580 55.645 56.048 0.295 0.000 1.204 41 H CB 1.453 31.368 29.762 0.254 0.000 1.493 41 H HN -0.074 nan 8.280 nan 0.000 0.511 42 I N 4.745 125.578 120.570 0.438 0.000 2.436 42 I HA 0.125 4.312 4.170 0.028 0.000 0.289 42 I C -1.134 175.168 176.117 0.309 0.000 1.010 42 I CA -0.695 60.745 61.300 0.233 0.000 1.098 42 I CB 1.660 39.748 38.000 0.146 0.000 1.266 42 I HN 0.711 nan 8.210 nan 0.000 0.434 43 D N 6.480 127.003 120.400 0.204 0.000 2.274 43 D HA 0.475 5.132 4.640 0.028 0.000 0.239 43 D C -1.128 175.321 176.300 0.248 0.000 1.104 43 D CA -0.026 54.124 54.000 0.250 0.000 0.840 43 D CB 0.849 41.783 40.800 0.225 0.000 1.100 43 D HN 0.455 nan 8.370 nan 0.000 0.477 44 C N 2.770 122.189 119.300 0.199 0.000 2.973 44 C HA 1.047 5.524 4.460 0.028 0.000 0.329 44 C C -0.402 174.548 174.990 -0.067 0.000 1.327 44 C CA -0.595 58.523 59.018 0.167 0.000 1.632 44 C CB 0.996 28.805 27.740 0.114 0.000 2.098 44 C HN 0.801 nan 8.230 nan 0.000 0.469 45 A N -0.807 121.850 122.820 -0.271 0.000 2.594 45 A HA 0.582 4.918 4.320 0.028 0.000 0.296 45 A C -0.071 177.360 177.584 -0.256 0.000 1.061 45 A CA -0.246 51.506 52.037 -0.476 0.000 0.689 45 A CB 0.198 18.520 19.000 -1.131 0.000 1.280 45 A HN 1.079 nan 8.150 nan 0.000 0.406 46 H N 1.393 120.370 119.070 -0.154 0.000 2.352 46 H HA -0.115 4.457 4.556 0.028 0.000 0.299 46 H C 1.611 176.812 175.328 -0.212 0.000 1.097 46 H CA 3.121 59.111 56.048 -0.098 0.000 1.311 46 H CB 0.290 30.021 29.762 -0.052 0.000 1.377 46 H HN 0.469 nan 8.280 nan 0.000 0.504 47 V N 0.205 119.798 119.914 -0.534 0.000 2.913 47 V HA -0.214 3.922 4.120 0.028 0.000 0.260 47 V C 1.294 177.220 176.094 -0.280 0.000 1.098 47 V CA 1.369 63.093 62.300 -0.960 0.000 1.121 47 V CB -0.797 30.130 31.823 -1.494 0.000 0.714 47 V HN 0.517 nan 8.190 nan 0.000 0.487 48 Y N 0.318 120.551 120.300 -0.112 0.000 2.571 48 Y HA 0.046 4.614 4.550 0.030 0.000 0.294 48 Y C 1.852 177.792 175.900 0.068 0.000 1.141 48 Y CA 0.038 58.182 58.100 0.072 0.000 1.308 48 Y CB -0.886 37.672 38.460 0.162 0.000 1.002 48 Y HN 0.482 nan 8.280 nan 0.000 0.551 49 Q N -0.110 119.762 119.800 0.121 0.000 2.489 49 Q HA -0.252 4.105 4.340 0.028 0.000 0.259 49 Q C -0.096 175.969 176.000 0.109 0.000 0.934 49 Q CA 0.815 56.675 55.803 0.094 0.000 1.131 49 Q CB -1.998 26.824 28.738 0.139 0.000 1.472 49 Q HN 0.676 nan 8.270 nan 0.000 0.560 50 N N -1.777 117.002 118.700 0.132 0.000 2.232 50 N HA 0.093 4.850 4.740 0.028 0.000 0.240 50 N C 0.498 176.071 175.510 0.105 0.000 1.307 50 N CA -0.066 53.052 53.050 0.114 0.000 0.859 50 N CB 0.313 38.871 38.487 0.119 0.000 1.260 50 N HN 0.199 nan 8.380 nan 0.000 0.501 51 E N 0.421 120.684 120.200 0.105 0.000 2.150 51 E HA -0.155 4.212 4.350 0.028 0.000 0.193 51 E C 0.972 177.611 176.600 0.066 0.000 0.985 51 E CA 0.770 57.225 56.400 0.091 0.000 0.814 51 E CB -0.038 29.720 29.700 0.097 0.000 0.752 51 E HN 0.347 nan 8.360 nan 0.000 0.466 52 N N 1.323 120.062 118.700 0.066 0.000 2.069 52 N HA -0.197 4.560 4.740 0.028 0.000 0.191 52 N C 1.465 176.997 175.510 0.036 0.000 1.031 52 N CA 1.503 54.581 53.050 0.047 0.000 0.852 52 N CB 0.074 38.590 38.487 0.049 0.000 1.018 52 N HN 0.061 nan 8.380 nan 0.000 0.423 53 E N -0.658 119.566 120.200 0.040 0.000 2.107 53 E HA -0.028 4.339 4.350 0.028 0.000 0.191 53 E C 2.075 178.690 176.600 0.026 0.000 0.982 53 E CA 0.573 56.991 56.400 0.030 0.000 0.809 53 E CB -0.203 29.516 29.700 0.031 0.000 0.756 53 E HN 0.110 nan 8.360 nan 0.000 0.459 54 V N 0.697 120.634 119.914 0.038 0.000 2.287 54 V HA -0.243 3.894 4.120 0.028 0.000 0.248 54 V C 2.270 178.374 176.094 0.018 0.000 1.053 54 V CA 2.107 64.427 62.300 0.033 0.000 1.027 54 V CB -1.128 30.728 31.823 0.056 0.000 0.646 54 V HN 0.459 nan 8.190 nan 0.000 0.447 55 G N -0.418 108.392 108.800 0.017 0.000 2.422 55 G HA2 -0.206 3.771 3.960 0.028 0.000 0.218 55 G HA3 -0.206 3.771 3.960 0.028 0.000 0.218 55 G C 1.673 176.571 174.900 -0.003 0.000 1.146 55 G CA 1.155 46.255 45.100 0.001 0.000 0.769 55 G HN 0.383 nan 8.290 nan 0.000 0.547 56 V N 1.529 121.444 119.914 0.003 0.000 2.332 56 V HA -0.191 3.945 4.120 0.028 0.000 0.248 56 V C 3.317 179.409 176.094 -0.004 0.000 1.055 56 V CA 2.141 64.441 62.300 -0.000 0.000 1.038 56 V CB -0.877 30.948 31.823 0.004 0.000 0.651 56 V HN 0.494 nan 8.190 nan 0.000 0.450 57 A N -0.114 122.704 122.820 -0.003 0.000 1.877 57 A HA -0.169 4.168 4.320 0.028 0.000 0.216 57 A C 2.175 179.753 177.584 -0.009 0.000 1.186 57 A CA 1.950 53.983 52.037 -0.008 0.000 0.620 57 A CB -0.548 18.446 19.000 -0.010 0.000 0.822 57 A HN 0.493 nan 8.150 nan 0.000 0.443 58 I N -0.417 120.147 120.570 -0.009 0.000 2.127 58 I HA -0.319 3.868 4.170 0.028 0.000 0.241 58 I C 2.724 178.830 176.117 -0.018 0.000 1.075 58 I CA 1.439 62.731 61.300 -0.013 0.000 1.334 58 I CB -0.406 37.582 38.000 -0.020 0.000 1.040 58 I HN 0.305 nan 8.210 nan 0.000 0.405 59 Q N 0.276 120.065 119.800 -0.019 0.000 2.084 59 Q HA -0.248 4.109 4.340 0.028 0.000 0.202 59 Q C 2.033 178.025 176.000 -0.013 0.000 0.978 59 Q CA 1.518 57.309 55.803 -0.020 0.000 0.844 59 Q CB -0.485 28.242 28.738 -0.018 0.000 0.898 59 Q HN 0.440 nan 8.270 nan 0.000 0.426 60 E N 0.815 121.009 120.200 -0.010 0.000 2.077 60 E HA -0.139 4.228 4.350 0.028 0.000 0.193 60 E C 1.605 178.201 176.600 -0.007 0.000 0.989 60 E CA 1.204 57.599 56.400 -0.008 0.000 0.800 60 E CB 0.112 29.808 29.700 -0.007 0.000 0.746 60 E HN 0.034 nan 8.360 nan 0.000 0.452 61 K N 0.010 120.406 120.400 -0.008 0.000 2.155 61 K HA -0.025 4.311 4.320 0.028 0.000 0.203 61 K C 2.252 178.850 176.600 -0.004 0.000 1.052 61 K CA 0.691 56.975 56.287 -0.006 0.000 0.948 61 K CB -0.324 32.173 32.500 -0.005 0.000 0.728 61 K HN 0.273 nan 8.250 nan 0.000 0.448 62 L N 0.352 121.571 121.223 -0.007 0.000 2.056 62 L HA -0.104 4.252 4.340 0.028 0.000 0.207 62 L C 2.807 179.674 176.870 -0.005 0.000 1.078 62 L CA 1.157 55.993 54.840 -0.007 0.000 0.749 62 L CB -0.380 41.671 42.059 -0.015 0.000 0.901 62 L HN 0.158 nan 8.230 nan 0.000 0.433 63 R N 0.604 121.100 120.500 -0.007 0.000 2.081 63 R HA -0.176 4.181 4.340 0.028 0.000 0.235 63 R C 1.980 178.279 176.300 -0.003 0.000 1.131 63 R CA 1.516 57.613 56.100 -0.005 0.000 0.960 63 R CB -0.078 30.219 30.300 -0.006 0.000 0.856 63 R HN 0.401 nan 8.270 nan 0.000 0.436 64 E N 0.416 120.615 120.200 -0.003 0.000 2.409 64 E HA -0.152 4.215 4.350 0.028 0.000 0.198 64 E C -0.096 176.504 176.600 -0.000 0.000 1.024 64 E CA 0.464 56.863 56.400 -0.002 0.000 0.861 64 E CB 0.161 29.859 29.700 -0.003 0.000 0.788 64 E HN 0.352 nan 8.360 nan 0.000 0.521 65 Q N -1.158 118.642 119.800 0.000 0.000 2.487 65 Q HA -0.207 4.150 4.340 0.028 0.000 0.279 65 Q C 0.927 176.929 176.000 0.003 0.000 1.228 65 Q CA 0.236 56.040 55.803 0.002 0.000 0.873 65 Q CB -1.984 26.756 28.738 0.003 0.000 1.260 65 Q HN 0.192 nan 8.270 nan 0.000 0.471 66 V N -1.232 118.683 119.914 0.002 0.000 2.515 66 V HA -0.043 4.094 4.120 0.028 0.000 0.250 66 V C 0.957 177.054 176.094 0.005 0.000 1.058 66 V CA 1.761 64.062 62.300 0.002 0.000 1.064 66 V CB 0.540 32.363 31.823 -0.001 0.000 0.675 66 V HN 0.368 nan 8.190 nan 0.000 0.461 67 V N -0.859 119.059 119.914 0.008 0.000 3.114 67 V HA 0.459 4.595 4.120 0.028 0.000 0.308 67 V C -1.080 175.023 176.094 0.015 0.000 1.168 67 V CA -1.065 61.244 62.300 0.014 0.000 1.015 67 V CB 2.609 34.444 31.823 0.020 0.000 1.050 67 V HN 0.307 nan 8.190 nan 0.000 0.433 68 K N 2.080 122.493 120.400 0.021 0.000 2.095 68 K HA 0.486 4.822 4.320 0.028 0.000 0.252 68 K C 0.583 177.201 176.600 0.030 0.000 0.977 68 K CA -0.748 55.553 56.287 0.023 0.000 0.900 68 K CB 1.422 33.938 32.500 0.026 0.000 1.060 68 K HN 0.574 nan 8.250 nan 0.000 0.449 69 R N 2.219 122.736 120.500 0.028 0.000 2.105 69 R HA -0.187 4.170 4.340 0.028 0.000 0.239 69 R C 1.673 178.017 176.300 0.073 0.000 1.135 69 R CA 2.189 58.304 56.100 0.025 0.000 0.967 69 R CB -0.258 30.053 30.300 0.019 0.000 0.861 69 R HN 0.834 nan 8.270 nan 0.000 0.442 70 E N -0.010 120.246 120.200 0.093 0.000 2.265 70 E HA -0.214 4.152 4.350 0.028 0.000 0.196 70 E C 1.062 177.723 176.600 0.100 0.000 0.996 70 E CA 1.499 57.964 56.400 0.109 0.000 0.832 70 E CB -0.193 29.550 29.700 0.071 0.000 0.756 70 E HN 0.571 nan 8.360 nan 0.000 0.491 71 E N 0.559 120.809 120.200 0.082 0.000 2.435 71 E HA 0.130 4.497 4.350 0.028 0.000 0.195 71 E C 0.413 177.084 176.600 0.119 0.000 1.029 71 E CA -0.052 56.401 56.400 0.089 0.000 0.865 71 E CB 0.251 29.988 29.700 0.062 0.000 0.833 71 E HN 0.262 nan 8.360 nan 0.000 0.510 72 L N 0.648 121.935 121.223 0.107 0.000 2.379 72 L HA 0.336 4.693 4.340 0.028 0.000 0.269 72 L C -0.545 176.422 176.870 0.161 0.000 1.084 72 L CA -0.659 54.257 54.840 0.127 0.000 0.802 72 L CB 0.768 42.860 42.059 0.056 0.000 1.175 72 L HN -0.031 nan 8.230 nan 0.000 0.448 73 F N 3.253 123.246 119.950 0.072 0.000 2.610 73 F HA 0.513 5.056 4.527 0.027 0.000 0.355 73 F C -0.764 175.071 175.800 0.057 0.000 1.140 73 F CA -0.565 57.455 58.000 0.034 0.000 1.037 73 F CB 0.806 39.789 39.000 -0.028 0.000 1.287 73 F HN 0.113 nan 8.300 nan 0.000 0.457 74 I N 6.224 126.716 120.570 -0.130 0.000 2.354 74 I HA 0.454 4.641 4.170 0.028 0.000 0.292 74 I C -0.725 175.364 176.117 -0.046 0.000 0.989 74 I CA -0.814 60.482 61.300 -0.006 0.000 1.188 74 I CB 1.597 39.553 38.000 -0.074 0.000 1.342 74 I HN 0.168 nan 8.210 nan 0.000 0.457 75 V N 4.848 124.842 119.914 0.133 0.000 2.459 75 V HA 0.729 4.865 4.120 0.028 0.000 0.295 75 V C 0.012 176.181 176.094 0.124 0.000 1.029 75 V CA -0.287 62.100 62.300 0.145 0.000 0.874 75 V CB 1.590 33.574 31.823 0.269 0.000 0.985 75 V HN 0.835 nan 8.190 nan 0.000 0.438 76 S N 3.706 119.490 115.700 0.139 0.000 2.806 76 S HA 0.785 5.272 4.470 0.028 0.000 0.306 76 S C -1.503 173.135 174.600 0.064 0.000 1.167 76 S CA -0.820 57.456 58.200 0.126 0.000 0.847 76 S CB 2.055 65.358 63.200 0.171 0.000 1.216 76 S HN 0.723 nan 8.310 nan 0.000 0.532 77 K N 1.043 121.404 120.400 -0.066 0.000 2.525 77 K HA 0.434 4.771 4.320 0.028 0.000 0.254 77 K C -1.738 174.717 176.600 -0.242 0.000 0.934 77 K CA -0.768 55.309 56.287 -0.351 0.000 0.802 77 K CB 1.914 34.132 32.500 -0.470 0.000 1.295 77 K HN 0.433 nan 8.250 nan 0.000 0.433 78 L N 3.442 124.350 121.223 -0.525 0.000 2.361 78 L HA 0.216 4.573 4.340 0.028 0.000 0.278 78 L C -0.250 176.720 176.870 0.166 0.000 1.113 78 L CA 0.033 54.772 54.840 -0.167 0.000 0.849 78 L CB 0.194 42.068 42.059 -0.308 0.000 1.155 78 L HN 0.649 nan 8.230 nan 0.000 0.452 79 W N 5.818 127.211 121.300 0.156 0.000 2.161 79 W HA 0.098 4.782 4.660 0.039 0.000 0.344 79 W C 0.805 177.397 176.519 0.121 0.000 1.262 79 W CA -0.893 56.532 57.345 0.133 0.000 1.270 79 W CB 1.346 30.861 29.460 0.091 0.000 1.126 79 W HN 0.659 nan 8.180 nan 0.000 0.598 80 C N 1.263 119.469 119.300 -1.823 0.000 2.419 80 C HA -0.194 4.282 4.460 0.028 0.000 0.281 80 C C 2.458 176.809 174.990 -1.066 0.000 1.336 80 C CA 1.819 59.783 59.018 -1.757 0.000 1.770 80 C CB -1.772 24.196 27.740 -2.953 0.000 1.929 80 C HN 0.729 nan 8.230 nan 0.000 0.509 81 T N -3.253 110.922 114.554 -0.631 0.000 3.194 81 T HA 0.026 4.393 4.350 0.028 0.000 0.251 81 T C 0.481 174.921 174.700 -0.434 0.000 1.132 81 T CA 0.646 62.538 62.100 -0.347 0.000 1.028 81 T CB -0.576 68.195 68.868 -0.162 0.000 0.976 81 T HN 0.645 nan 8.240 nan 0.000 0.535 82 Y N -0.678 119.646 120.300 0.039 0.000 2.719 82 Y HA 0.415 4.982 4.550 0.027 0.000 0.251 82 Y C 1.728 177.720 175.900 0.153 0.000 1.159 82 Y CA -1.262 56.904 58.100 0.110 0.000 1.166 82 Y CB -0.276 38.258 38.460 0.124 0.000 1.219 82 Y HN 0.403 nan 8.280 nan 0.000 0.551 83 H N -0.292 118.789 119.070 0.018 0.000 2.495 83 H HA -0.009 4.556 4.556 0.015 0.000 0.287 83 H C 0.323 175.676 175.328 0.041 0.000 1.033 83 H CA 0.144 56.200 56.048 0.013 0.000 1.307 83 H CB 0.504 30.241 29.762 -0.041 0.000 1.401 83 H HN 0.312 nan 8.280 nan 0.000 0.555 84 E N 1.161 121.459 120.200 0.163 0.000 2.422 84 E HA -0.058 4.309 4.350 0.028 0.000 0.260 84 E C 1.329 177.982 176.600 0.089 0.000 1.108 84 E CA 0.035 56.499 56.400 0.107 0.000 0.943 84 E CB 0.825 30.576 29.700 0.085 0.000 0.961 84 E HN 0.171 nan 8.360 nan 0.000 0.443 85 K N 1.235 121.672 120.400 0.063 0.000 2.044 85 K HA -0.174 4.163 4.320 0.028 0.000 0.210 85 K C 1.564 178.191 176.600 0.046 0.000 1.049 85 K CA 1.797 58.111 56.287 0.045 0.000 0.927 85 K CB -0.358 32.162 32.500 0.034 0.000 0.713 85 K HN 0.626 nan 8.250 nan 0.000 0.443 86 G N -0.072 108.759 108.800 0.052 0.000 2.920 86 G HA2 0.028 4.005 3.960 0.028 0.000 0.208 86 G HA3 0.028 4.005 3.960 0.028 0.000 0.208 86 G C 1.106 176.048 174.900 0.070 0.000 1.159 86 G CA 0.004 45.135 45.100 0.050 0.000 0.784 86 G HN 0.228 nan 8.290 nan 0.000 0.535 87 L N -0.412 120.872 121.223 0.101 0.000 2.672 87 L HA 0.163 4.520 4.340 0.028 0.000 0.236 87 L C 2.462 179.416 176.870 0.139 0.000 1.092 87 L CA -0.071 54.862 54.840 0.155 0.000 0.887 87 L CB 0.236 42.440 42.059 0.241 0.000 1.168 87 L HN -0.011 nan 8.230 nan 0.000 0.502 88 V N 0.816 120.791 119.914 0.103 0.000 2.295 88 V HA -0.307 3.830 4.120 0.028 0.000 0.246 88 V C 2.596 178.709 176.094 0.032 0.000 1.049 88 V CA 2.045 64.396 62.300 0.085 0.000 1.024 88 V CB -0.418 31.440 31.823 0.058 0.000 0.648 88 V HN 0.424 nan 8.190 nan 0.000 0.447 89 K N 0.203 120.603 120.400 -0.000 0.000 2.032 89 K HA -0.167 4.170 4.320 0.028 0.000 0.209 89 K C 2.152 178.712 176.600 -0.068 0.000 1.048 89 K CA 1.788 58.048 56.287 -0.044 0.000 0.927 89 K CB -0.651 31.827 32.500 -0.036 0.000 0.712 89 K HN 0.491 nan 8.250 nan 0.000 0.441 90 G N 0.207 108.984 108.800 -0.037 0.000 2.422 90 G HA2 -0.234 3.743 3.960 0.028 0.000 0.218 90 G HA3 -0.234 3.743 3.960 0.028 0.000 0.218 90 G C 1.543 176.362 174.900 -0.136 0.000 1.146 90 G CA 0.874 45.940 45.100 -0.057 0.000 0.769 90 G HN 0.450 nan 8.290 nan 0.000 0.547 91 A N -0.015 122.698 122.820 -0.178 0.000 1.877 91 A HA -0.120 4.217 4.320 0.028 0.000 0.216 91 A C 2.592 180.021 177.584 -0.259 0.000 1.186 91 A CA 1.805 53.606 52.037 -0.394 0.000 0.620 91 A CB -1.239 17.465 19.000 -0.494 0.000 0.822 91 A HN 0.506 nan 8.150 nan 0.000 0.443 92 C N -0.504 118.682 119.300 -0.189 0.000 2.432 92 C HA -0.144 4.333 4.460 0.028 0.000 0.277 92 C C 2.791 177.597 174.990 -0.308 0.000 1.249 92 C CA 1.652 60.428 59.018 -0.403 0.000 1.725 92 C CB -1.461 25.963 27.740 -0.526 0.000 2.028 92 C HN 0.683 nan 8.230 nan 0.000 0.477 93 Q N 0.105 119.780 119.800 -0.209 0.000 2.167 93 Q HA -0.199 4.158 4.340 0.028 0.000 0.202 93 Q C 2.189 178.110 176.000 -0.131 0.000 0.970 93 Q CA 1.647 57.358 55.803 -0.155 0.000 0.855 93 Q CB -0.189 28.484 28.738 -0.108 0.000 0.911 93 Q HN 0.566 nan 8.270 nan 0.000 0.438 94 K N 0.594 120.905 120.400 -0.149 0.000 2.026 94 K HA -0.103 4.234 4.320 0.028 0.000 0.208 94 K C 1.924 178.472 176.600 -0.087 0.000 1.048 94 K CA 1.857 58.072 56.287 -0.119 0.000 0.929 94 K CB -0.641 31.750 32.500 -0.183 0.000 0.713 94 K HN 0.005 nan 8.250 nan 0.000 0.439 95 T N 1.410 115.890 114.554 -0.123 0.000 2.720 95 T HA -0.087 4.280 4.350 0.028 0.000 0.268 95 T C 1.712 176.365 174.700 -0.079 0.000 1.037 95 T CA 1.608 63.673 62.100 -0.058 0.000 1.144 95 T CB -0.233 68.607 68.868 -0.046 0.000 0.864 95 T HN 0.138 nan 8.240 nan 0.000 0.444 96 L N 0.642 121.785 121.223 -0.135 0.000 2.042 96 L HA -0.127 4.230 4.340 0.028 0.000 0.210 96 L C 2.877 179.696 176.870 -0.085 0.000 1.076 96 L CA 1.106 55.869 54.840 -0.128 0.000 0.749 96 L CB -0.569 41.400 42.059 -0.149 0.000 0.893 96 L HN 0.230 nan 8.230 nan 0.000 0.432 97 S N -0.425 115.234 115.700 -0.067 0.000 2.368 97 S HA -0.186 4.300 4.470 0.028 0.000 0.225 97 S C 1.543 176.130 174.600 -0.022 0.000 1.030 97 S CA 1.430 59.605 58.200 -0.041 0.000 0.999 97 S CB -0.294 62.886 63.200 -0.033 0.000 0.844 97 S HN 0.437 nan 8.310 nan 0.000 0.459 98 D N 1.527 121.923 120.400 -0.006 0.000 2.117 98 D HA -0.015 4.642 4.640 0.028 0.000 0.197 98 D C 1.739 178.042 176.300 0.005 0.000 0.987 98 D CA 0.823 54.834 54.000 0.018 0.000 0.829 98 D CB -0.350 40.484 40.800 0.057 0.000 0.961 98 D HN 0.313 nan 8.370 nan 0.000 0.460 99 L N -0.082 121.133 121.223 -0.013 0.000 2.465 99 L HA 0.013 4.370 4.340 0.028 0.000 0.224 99 L C 0.510 177.352 176.870 -0.046 0.000 1.145 99 L CA 0.319 55.143 54.840 -0.027 0.000 0.834 99 L CB -0.321 41.712 42.059 -0.042 0.000 0.944 99 L HN -0.002 nan 8.230 nan 0.000 0.451 100 K N 0.229 120.601 120.400 -0.048 0.000 3.117 100 K HA -0.174 4.162 4.320 0.028 0.000 0.269 100 K C -0.448 176.105 176.600 -0.079 0.000 1.098 100 K CA 0.368 56.624 56.287 -0.051 0.000 0.785 100 K CB -1.776 30.703 32.500 -0.034 0.000 1.242 100 K HN 0.262 nan 8.250 nan 0.000 0.491 101 L N -0.461 120.696 121.223 -0.110 0.000 2.331 101 L HA 0.309 4.666 4.340 0.028 0.000 0.268 101 L C 1.222 178.006 176.870 -0.143 0.000 1.015 101 L CA -0.895 53.843 54.840 -0.170 0.000 0.807 101 L CB 0.970 42.873 42.059 -0.260 0.000 1.293 101 L HN -0.007 nan 8.230 nan 0.000 0.451 102 D N -0.838 119.470 120.400 -0.154 0.000 2.355 102 D HA 0.058 4.715 4.640 0.028 0.000 0.206 102 D C -0.596 175.706 176.300 0.003 0.000 1.010 102 D CA 0.985 54.956 54.000 -0.047 0.000 0.875 102 D CB 0.583 41.404 40.800 0.036 0.000 0.966 102 D HN 0.408 nan 8.370 nan 0.000 0.512 103 Y N -1.173 119.056 120.300 -0.117 0.000 2.597 103 Y HA 0.556 5.122 4.550 0.027 0.000 0.340 103 Y C -1.422 174.378 175.900 -0.167 0.000 1.097 103 Y CA -1.399 56.611 58.100 -0.149 0.000 1.037 103 Y CB 0.732 39.107 38.460 -0.142 0.000 1.305 103 Y HN -0.365 nan 8.280 nan 0.000 0.463 104 L N 2.811 123.976 121.223 -0.096 0.000 2.343 104 L HA 0.363 4.719 4.340 0.028 0.000 0.275 104 L C 0.380 177.213 176.870 -0.062 0.000 1.056 104 L CA -0.673 54.070 54.840 -0.162 0.000 0.804 104 L CB 1.318 43.283 42.059 -0.157 0.000 1.203 104 L HN 0.821 nan 8.230 nan 0.000 0.440 105 D N 1.315 121.550 120.400 -0.274 0.000 2.183 105 D HA 0.007 4.664 4.640 0.028 0.000 0.203 105 D C -0.004 176.034 176.300 -0.437 0.000 0.969 105 D CA 1.436 55.116 54.000 -0.533 0.000 0.842 105 D CB 0.601 40.535 40.800 -1.444 0.000 0.957 105 D HN 0.106 nan 8.370 nan 0.000 0.484 106 L N -0.257 120.819 121.223 -0.245 0.000 2.526 106 L HA 0.329 4.686 4.340 0.028 0.000 0.263 106 L C -2.092 174.842 176.870 0.105 0.000 0.943 106 L CA -0.898 53.939 54.840 -0.005 0.000 0.859 106 L CB 2.163 44.316 42.059 0.157 0.000 1.313 106 L HN -0.228 nan 8.230 nan 0.000 0.406 107 Y N 4.987 125.251 120.300 -0.061 0.000 2.361 107 Y HA 0.752 5.318 4.550 0.026 0.000 0.337 107 Y C -1.516 174.356 175.900 -0.048 0.000 0.965 107 Y CA -0.992 57.067 58.100 -0.068 0.000 1.091 107 Y CB 1.542 39.944 38.460 -0.097 0.000 1.182 107 Y HN 0.582 nan 8.280 nan 0.000 0.450 108 L N 6.577 127.619 121.223 -0.303 0.000 2.334 108 L HA 0.534 4.891 4.340 0.028 0.000 0.273 108 L C -0.382 176.262 176.870 -0.376 0.000 1.013 108 L CA -1.102 53.584 54.840 -0.256 0.000 0.816 108 L CB 2.035 43.978 42.059 -0.193 0.000 1.278 108 L HN 0.534 nan 8.230 nan 0.000 0.431 109 I N 1.823 122.269 120.570 -0.208 0.000 2.494 109 I HA -0.061 4.125 4.170 0.028 0.000 0.289 109 I C 1.324 177.442 176.117 0.001 0.000 1.106 109 I CA 0.211 61.442 61.300 -0.114 0.000 1.369 109 I CB 0.391 38.400 38.000 0.015 0.000 1.410 109 I HN 0.720 nan 8.210 nan 0.000 0.523 110 H N 5.896 124.915 119.070 -0.086 0.000 2.321 110 H HA -0.074 4.498 4.556 0.027 0.000 0.300 110 H C -0.259 174.898 175.328 -0.286 0.000 1.087 110 H CA 1.273 57.258 56.048 -0.104 0.000 1.319 110 H CB 0.424 30.242 29.762 0.094 0.000 1.379 110 H HN 0.533 nan 8.280 nan 0.000 0.501 111 W N -1.307 120.035 121.300 0.071 0.000 3.033 111 W HA 0.276 4.949 4.660 0.022 0.000 0.336 111 W C -1.870 174.617 176.519 -0.053 0.000 1.173 111 W CA -2.176 55.136 57.345 -0.055 0.000 1.185 111 W CB 1.349 30.601 29.460 -0.348 0.000 1.425 111 W HN -0.127 nan 8.180 nan 0.000 0.536 112 P HA -0.012 nan 4.420 nan 0.000 0.245 112 P C 0.329 177.492 177.300 -0.229 0.000 1.212 112 P CA 0.663 63.528 63.100 -0.392 0.000 0.774 112 P CB 0.015 31.081 31.700 -1.057 0.000 0.999 113 T N -2.173 112.175 114.554 -0.344 0.000 2.767 113 T HA 0.605 4.972 4.350 0.028 0.000 0.288 113 T C 0.588 174.757 174.700 -0.885 0.000 0.963 113 T CA -0.752 60.926 62.100 -0.704 0.000 1.019 113 T CB 1.682 70.014 68.868 -0.893 0.000 0.923 113 T HN -0.016 nan 8.240 nan 0.000 0.468 114 G N 2.582 111.066 108.800 -0.527 0.000 2.356 114 G HA2 0.574 4.550 3.960 0.028 0.000 0.298 114 G HA3 0.574 4.550 3.960 0.028 0.000 0.298 114 G C -1.001 173.871 174.900 -0.048 0.000 1.145 114 G CA -0.598 44.115 45.100 -0.645 0.000 0.850 114 G HN 0.571 nan 8.290 nan 0.000 0.487 115 F N 0.128 119.887 119.950 -0.319 0.000 2.556 115 F HA 0.503 5.042 4.527 0.020 0.000 0.327 115 F C 0.696 176.423 175.800 -0.121 0.000 1.059 115 F CA -2.129 55.771 58.000 -0.166 0.000 0.953 115 F CB 1.693 40.566 39.000 -0.213 0.000 1.227 115 F HN 0.342 nan 8.300 nan 0.000 0.478 116 K N 3.998 124.481 120.400 0.139 0.000 2.511 116 K HA 0.057 4.394 4.320 0.028 0.000 0.280 116 K C -2.500 174.123 176.600 0.037 0.000 1.008 116 K CA -0.935 55.387 56.287 0.058 0.000 1.050 116 K CB 0.237 32.758 32.500 0.034 0.000 0.889 116 K HN 0.226 nan 8.250 nan 0.000 0.484 117 P HA 0.262 nan 4.420 nan 0.000 0.274 117 P C -0.199 177.091 177.300 -0.016 0.000 1.237 117 P CA -0.132 62.939 63.100 -0.048 0.000 0.793 117 P CB 1.178 32.857 31.700 -0.035 0.000 0.977 118 G N 0.511 109.296 108.800 -0.025 0.000 2.356 118 G HA2 -0.024 3.952 3.960 0.028 0.000 0.288 118 G HA3 -0.024 3.952 3.960 0.028 0.000 0.288 118 G C 0.226 175.142 174.900 0.026 0.000 1.302 118 G CA -0.551 44.556 45.100 0.012 0.000 0.887 118 G HN 0.296 nan 8.290 nan 0.000 0.521 119 K N 0.020 120.432 120.400 0.020 0.000 2.097 119 K HA 0.022 4.359 4.320 0.028 0.000 0.205 119 K C 0.764 177.316 176.600 -0.081 0.000 1.050 119 K CA 0.963 57.244 56.287 -0.009 0.000 0.938 119 K CB -0.003 32.483 32.500 -0.024 0.000 0.718 119 K HN 0.510 nan 8.250 nan 0.000 0.442 120 E N 0.465 120.652 120.200 -0.022 0.000 2.316 120 E HA -0.005 4.362 4.350 0.028 0.000 0.275 120 E C 0.197 176.902 176.600 0.175 0.000 1.029 120 E CA -0.410 55.990 56.400 -0.001 0.000 0.871 120 E CB 0.461 30.200 29.700 0.064 0.000 1.022 120 E HN 0.036 nan 8.360 nan 0.000 0.418 121 F N 1.255 121.308 119.950 0.171 0.000 2.407 121 F HA 0.022 4.564 4.527 0.025 0.000 0.299 121 F C 0.696 176.621 175.800 0.207 0.000 1.097 121 F CA 0.512 58.627 58.000 0.192 0.000 1.422 121 F CB 0.023 38.955 39.000 -0.115 0.000 1.067 121 F HN 0.342 nan 8.300 nan 0.000 0.539 122 F N 1.604 121.813 119.950 0.432 0.000 2.660 122 F HA 0.342 4.888 4.527 0.032 0.000 0.352 122 F C -2.349 173.469 175.800 0.029 0.000 1.257 122 F CA -2.774 55.349 58.000 0.205 0.000 1.200 122 F CB 0.363 39.438 39.000 0.126 0.000 1.473 122 F HN -0.282 nan 8.300 nan 0.000 0.561 123 P HA 0.177 nan 4.420 nan 0.000 0.271 123 P C -0.648 176.636 177.300 -0.027 0.000 1.220 123 P CA 0.226 63.352 63.100 0.043 0.000 0.768 123 P CB 1.513 33.234 31.700 0.035 0.000 0.848 124 L N 2.685 123.900 121.223 -0.013 0.000 2.333 124 L HA 0.396 4.752 4.340 0.028 0.000 0.269 124 L C 0.862 177.710 176.870 -0.037 0.000 1.010 124 L CA -1.079 53.737 54.840 -0.041 0.000 0.818 124 L CB 1.665 43.706 42.059 -0.029 0.000 1.306 124 L HN 0.364 nan 8.230 nan 0.000 0.430 125 D N -0.117 120.253 120.400 -0.049 0.000 2.433 125 D HA 0.034 4.691 4.640 0.028 0.000 0.255 125 D C 0.574 176.853 176.300 -0.034 0.000 1.226 125 D CA -0.393 53.583 54.000 -0.040 0.000 1.015 125 D CB 0.693 41.466 40.800 -0.045 0.000 1.091 125 D HN 0.316 nan 8.370 nan 0.000 0.527 126 E N -0.913 119.270 120.200 -0.029 0.000 2.338 126 E HA -0.096 4.270 4.350 0.028 0.000 0.197 126 E C 1.388 177.971 176.600 -0.028 0.000 1.007 126 E CA 0.879 57.264 56.400 -0.025 0.000 0.849 126 E CB -0.372 29.316 29.700 -0.020 0.000 0.774 126 E HN 0.547 nan 8.360 nan 0.000 0.506 127 S N -1.438 114.241 115.700 -0.035 0.000 2.557 127 S HA 0.308 4.795 4.470 0.028 0.000 0.223 127 S C 1.387 175.958 174.600 -0.048 0.000 0.969 127 S CA 0.506 58.683 58.200 -0.039 0.000 0.927 127 S CB 0.437 63.614 63.200 -0.038 0.000 0.806 127 S HN 0.218 nan 8.310 nan 0.000 0.489 128 G N 1.530 110.299 108.800 -0.051 0.000 2.175 128 G HA2 -0.224 3.752 3.960 0.028 0.000 0.244 128 G HA3 -0.224 3.752 3.960 0.028 0.000 0.244 128 G C -0.231 174.619 174.900 -0.082 0.000 0.982 128 G CA -0.157 44.905 45.100 -0.062 0.000 0.641 128 G HN 0.560 nan 8.290 nan 0.000 0.527 129 N N 0.315 118.964 118.700 -0.084 0.000 2.530 129 N HA 0.359 5.116 4.740 0.028 0.000 0.273 129 N C 0.498 175.935 175.510 -0.122 0.000 1.173 129 N CA -0.093 52.894 53.050 -0.104 0.000 0.967 129 N CB 2.210 40.641 38.487 -0.093 0.000 1.109 129 N HN 0.180 nan 8.380 nan 0.000 0.453 130 V N 2.190 122.002 119.914 -0.169 0.000 2.872 130 V HA -0.024 4.113 4.120 0.028 0.000 0.307 130 V C -0.038 175.941 176.094 -0.192 0.000 1.072 130 V CA -0.133 62.009 62.300 -0.263 0.000 1.148 130 V CB 0.899 32.408 31.823 -0.522 0.000 0.954 130 V HN 0.314 nan 8.190 nan 0.000 0.490 131 V N 9.365 129.173 119.914 -0.178 0.000 2.368 131 V HA 0.293 4.429 4.120 0.028 0.000 0.266 131 V C -2.107 173.961 176.094 -0.043 0.000 1.045 131 V CA -1.435 60.810 62.300 -0.092 0.000 0.899 131 V CB 0.981 32.772 31.823 -0.054 0.000 1.006 131 V HN 0.840 nan 8.190 nan 0.000 0.470 132 P HA 0.208 nan 4.420 nan 0.000 0.272 132 P C -0.306 177.020 177.300 0.044 0.000 1.230 132 P CA -0.145 62.972 63.100 0.028 0.000 0.788 132 P CB 0.602 32.141 31.700 -0.267 0.000 0.949 133 S N -0.385 115.377 115.700 0.104 0.000 2.617 133 S HA 0.331 4.817 4.470 0.028 0.000 0.283 133 S C 0.117 174.740 174.600 0.038 0.000 1.189 133 S CA -0.645 57.587 58.200 0.053 0.000 1.036 133 S CB 0.538 63.771 63.200 0.055 0.000 1.014 133 S HN 0.458 nan 8.310 nan 0.000 0.522 134 D N 0.832 121.243 120.400 0.019 0.000 2.977 134 D HA 0.111 4.768 4.640 0.028 0.000 0.241 134 D C 0.479 176.806 176.300 0.045 0.000 1.206 134 D CA -0.398 53.611 54.000 0.016 0.000 0.902 134 D CB -1.083 39.718 40.800 0.003 0.000 1.131 134 D HN 0.571 nan 8.370 nan 0.000 0.447 135 T N -1.533 113.066 114.554 0.075 0.000 2.928 135 T HA 0.525 4.892 4.350 0.028 0.000 0.284 135 T C 0.050 174.819 174.700 0.115 0.000 1.008 135 T CA -1.106 61.056 62.100 0.103 0.000 1.057 135 T CB 1.606 70.562 68.868 0.145 0.000 1.018 135 T HN 0.304 nan 8.240 nan 0.000 0.493 136 N N 1.106 119.869 118.700 0.105 0.000 2.381 136 N HA 0.393 5.150 4.740 0.028 0.000 0.294 136 N C 0.653 176.233 175.510 0.115 0.000 1.216 136 N CA -1.406 51.703 53.050 0.098 0.000 0.803 136 N CB 0.655 39.182 38.487 0.065 0.000 1.372 136 N HN 0.545 nan 8.380 nan 0.000 0.500 137 I N 0.174 120.805 120.570 0.103 0.000 2.163 137 I HA -0.263 3.924 4.170 0.028 0.000 0.243 137 I C 1.796 178.021 176.117 0.180 0.000 1.085 137 I CA 1.212 62.593 61.300 0.135 0.000 1.347 137 I CB -0.214 37.837 38.000 0.084 0.000 1.044 137 I HN 0.482 nan 8.210 nan 0.000 0.408 138 L N -0.050 121.259 121.223 0.143 0.000 2.083 138 L HA -0.234 4.123 4.340 0.028 0.000 0.209 138 L C 2.065 179.041 176.870 0.177 0.000 1.083 138 L CA 1.215 56.155 54.840 0.167 0.000 0.752 138 L CB -0.749 41.373 42.059 0.105 0.000 0.899 138 L HN 0.270 nan 8.230 nan 0.000 0.433 139 D N -0.567 119.907 120.400 0.123 0.000 2.144 139 D HA -0.120 4.537 4.640 0.028 0.000 0.200 139 D C 2.199 178.548 176.300 0.082 0.000 0.978 139 D CA 1.382 55.437 54.000 0.092 0.000 0.833 139 D CB -0.066 40.778 40.800 0.072 0.000 0.961 139 D HN 0.221 nan 8.370 nan 0.000 0.470 140 T N 0.061 114.669 114.554 0.090 0.000 2.777 140 T HA -0.146 4.221 4.350 0.028 0.000 0.266 140 T C 1.677 176.411 174.700 0.057 0.000 1.040 140 T CA 0.548 62.662 62.100 0.024 0.000 1.141 140 T CB -0.241 68.570 68.868 -0.095 0.000 0.868 140 T HN 0.361 nan 8.240 nan 0.000 0.444 141 W N 1.988 123.277 121.300 -0.018 0.000 2.338 141 W HA -0.160 4.511 4.660 0.017 0.000 0.304 141 W C 2.545 179.070 176.519 0.010 0.000 1.212 141 W CA 1.213 58.553 57.345 -0.008 0.000 1.264 141 W CB -0.388 29.079 29.460 0.012 0.000 1.142 141 W HN 0.300 nan 8.180 nan 0.000 0.512 142 A N 0.867 123.703 122.820 0.026 0.000 1.940 142 A HA -0.142 4.195 4.320 0.028 0.000 0.219 142 A C 2.116 179.626 177.584 -0.124 0.000 1.176 142 A CA 2.664 54.666 52.037 -0.058 0.000 0.631 142 A CB -1.275 17.738 19.000 0.022 0.000 0.814 142 A HN 0.320 nan 8.150 nan 0.000 0.446 143 A N -0.884 121.880 122.820 -0.094 0.000 1.933 143 A HA -0.102 4.234 4.320 0.028 0.000 0.218 143 A C 2.169 179.664 177.584 -0.149 0.000 1.175 143 A CA 1.859 53.844 52.037 -0.086 0.000 0.628 143 A CB -0.461 18.515 19.000 -0.039 0.000 0.814 143 A HN 0.445 nan 8.150 nan 0.000 0.444 144 M N -0.296 119.141 119.600 -0.272 0.000 2.117 144 M HA -0.150 4.347 4.480 0.028 0.000 0.262 144 M C 1.873 177.940 176.300 -0.389 0.000 1.065 144 M CA 1.520 56.598 55.300 -0.370 0.000 1.114 144 M CB -1.524 30.673 32.600 -0.671 0.000 1.361 144 M HN 0.535 nan 8.290 nan 0.000 0.408 145 E N 0.104 120.027 120.200 -0.463 0.000 2.118 145 E HA -0.239 4.128 4.350 0.028 0.000 0.195 145 E C 1.942 178.519 176.600 -0.039 0.000 0.992 145 E CA 1.286 57.581 56.400 -0.174 0.000 0.804 145 E CB -0.196 29.425 29.700 -0.132 0.000 0.741 145 E HN 0.571 nan 8.360 nan 0.000 0.458 146 E N 0.909 121.061 120.200 -0.080 0.000 2.110 146 E HA -0.195 4.171 4.350 0.028 0.000 0.193 146 E C 2.047 178.612 176.600 -0.059 0.000 0.988 146 E CA 0.676 57.050 56.400 -0.044 0.000 0.804 146 E CB 0.002 29.675 29.700 -0.046 0.000 0.745 146 E HN 0.226 nan 8.360 nan 0.000 0.458 147 L N 0.086 121.253 121.223 -0.092 0.000 2.083 147 L HA -0.178 4.178 4.340 0.028 0.000 0.209 147 L C 2.485 179.282 176.870 -0.122 0.000 1.083 147 L CA 0.673 55.449 54.840 -0.107 0.000 0.752 147 L CB -0.422 41.567 42.059 -0.116 0.000 0.899 147 L HN 0.109 nan 8.230 nan 0.000 0.433 148 V N -0.268 119.557 119.914 -0.147 0.000 2.295 148 V HA -0.290 3.846 4.120 0.028 0.000 0.246 148 V C 1.864 177.875 176.094 -0.137 0.000 1.049 148 V CA 1.918 64.091 62.300 -0.211 0.000 1.024 148 V CB -0.507 31.061 31.823 -0.425 0.000 0.648 148 V HN 0.441 nan 8.190 nan 0.000 0.447 149 D N -0.359 120.016 120.400 -0.042 0.000 2.371 149 D HA -0.077 4.579 4.640 0.028 0.000 0.221 149 D C 1.823 178.105 176.300 -0.031 0.000 0.986 149 D CA 0.657 54.657 54.000 0.000 0.000 0.899 149 D CB 0.027 40.863 40.800 0.060 0.000 0.902 149 D HN 0.601 nan 8.370 nan 0.000 0.530 150 E N -0.724 119.444 120.200 -0.054 0.000 2.481 150 E HA 0.231 4.598 4.350 0.028 0.000 0.198 150 E C 1.168 177.727 176.600 -0.069 0.000 1.027 150 E CA 0.134 56.500 56.400 -0.056 0.000 0.900 150 E CB 0.801 30.467 29.700 -0.057 0.000 0.993 150 E HN 0.161 nan 8.360 nan 0.000 0.482 151 G N 1.425 110.172 108.800 -0.089 0.000 2.162 151 G HA2 -0.311 3.666 3.960 0.028 0.000 0.260 151 G HA3 -0.311 3.666 3.960 0.028 0.000 0.260 151 G C 0.861 175.711 174.900 -0.084 0.000 0.976 151 G CA 0.389 45.429 45.100 -0.100 0.000 0.655 151 G HN 0.277 nan 8.290 nan 0.000 0.533 152 L N -0.939 120.229 121.223 -0.092 0.000 2.313 152 L HA 0.299 4.656 4.340 0.028 0.000 0.214 152 L C 0.755 177.570 176.870 -0.092 0.000 1.119 152 L CA 0.685 55.468 54.840 -0.095 0.000 0.809 152 L CB 0.164 42.136 42.059 -0.145 0.000 0.933 152 L HN 0.171 nan 8.230 nan 0.000 0.449 153 V N -0.506 119.342 119.914 -0.109 0.000 2.733 153 V HA 0.209 4.345 4.120 0.028 0.000 0.306 153 V C 0.225 176.244 176.094 -0.126 0.000 1.084 153 V CA -0.841 61.396 62.300 -0.104 0.000 0.905 153 V CB 2.287 34.030 31.823 -0.134 0.000 1.010 153 V HN -0.034 nan 8.190 nan 0.000 0.424 154 K N 2.163 122.497 120.400 -0.111 0.000 2.186 154 K HA 0.367 4.704 4.320 0.028 0.000 0.202 154 K C 0.519 177.030 176.600 -0.147 0.000 1.052 154 K CA 1.054 57.244 56.287 -0.162 0.000 0.965 154 K CB 0.470 32.871 32.500 -0.166 0.000 0.746 154 K HN 0.787 nan 8.250 nan 0.000 0.457 155 A N 1.151 123.912 122.820 -0.100 0.000 2.539 155 A HA 0.696 5.033 4.320 0.028 0.000 0.296 155 A C -0.759 176.815 177.584 -0.017 0.000 1.073 155 A CA -0.899 51.108 52.037 -0.049 0.000 0.700 155 A CB 1.254 20.281 19.000 0.045 0.000 1.296 155 A HN 0.177 nan 8.150 nan 0.000 0.405 156 I N -1.016 119.560 120.570 0.010 0.000 2.785 156 I HA 0.996 5.183 4.170 0.028 0.000 0.302 156 I C 0.161 176.421 176.117 0.238 0.000 1.069 156 I CA -0.811 60.514 61.300 0.042 0.000 1.045 156 I CB 2.288 40.160 38.000 -0.213 0.000 1.236 156 I HN 0.922 nan 8.210 nan 0.000 0.429 157 G N 3.837 112.777 108.800 0.233 0.000 2.706 157 G HA2 0.707 4.684 3.960 0.028 0.000 0.307 157 G HA3 0.707 4.684 3.960 0.028 0.000 0.307 157 G C -1.316 173.598 174.900 0.024 0.000 1.307 157 G CA -0.803 44.403 45.100 0.177 0.000 0.790 157 G HN 0.983 nan 8.290 nan 0.000 0.503 158 I N -2.816 117.611 120.570 -0.239 0.000 3.042 158 I HA 0.903 5.090 4.170 0.028 0.000 0.310 158 I C -0.896 175.020 176.117 -0.335 0.000 1.117 158 I CA -1.099 59.860 61.300 -0.569 0.000 1.003 158 I CB 2.272 39.425 38.000 -1.412 0.000 1.228 158 I HN 0.644 nan 8.210 nan 0.000 0.443 159 S N 2.145 117.707 115.700 -0.231 0.000 2.546 159 S HA 0.413 4.900 4.470 0.028 0.000 0.272 159 S C -0.368 174.238 174.600 0.011 0.000 1.140 159 S CA -0.496 57.655 58.200 -0.083 0.000 0.920 159 S CB 0.824 63.937 63.200 -0.145 0.000 1.083 159 S HN 0.935 nan 8.310 nan 0.000 0.476 160 N N 1.287 119.979 118.700 -0.015 0.000 2.741 160 N HA -0.151 4.606 4.740 0.028 0.000 0.250 160 N C -1.150 174.429 175.510 0.115 0.000 1.115 160 N CA 0.860 53.876 53.050 -0.057 0.000 0.724 160 N CB -1.427 36.652 38.487 -0.681 0.000 1.090 160 N HN 0.446 nan 8.380 nan 0.000 0.558 161 F N 1.910 121.806 119.950 -0.090 0.000 2.404 161 F HA 0.255 4.798 4.527 0.025 0.000 0.345 161 F C 1.425 177.220 175.800 -0.008 0.000 1.110 161 F CA -1.264 56.695 58.000 -0.068 0.000 1.130 161 F CB 0.648 39.603 39.000 -0.074 0.000 1.129 161 F HN 0.080 nan 8.300 nan 0.000 0.500 162 N N 2.060 120.813 118.700 0.088 0.000 2.347 162 N HA -0.008 4.749 4.740 0.028 0.000 0.253 162 N C 1.175 176.748 175.510 0.105 0.000 1.274 162 N CA -0.069 53.047 53.050 0.111 0.000 0.941 162 N CB -0.019 38.510 38.487 0.071 0.000 1.200 162 N HN 0.660 nan 8.380 nan 0.000 0.514 163 H N -0.473 118.580 119.070 -0.027 0.000 2.423 163 H HA -0.058 4.517 4.556 0.030 0.000 0.297 163 H C 1.718 176.934 175.328 -0.187 0.000 1.075 163 H CA 1.073 57.036 56.048 -0.143 0.000 1.342 163 H CB -0.446 29.098 29.762 -0.363 0.000 1.395 163 H HN 0.606 nan 8.280 nan 0.000 0.530 164 L N 0.826 121.595 121.223 -0.756 0.000 1.990 164 L HA -0.261 4.096 4.340 0.028 0.000 0.213 164 L C 2.640 179.375 176.870 -0.225 0.000 1.072 164 L CA 1.867 56.386 54.840 -0.533 0.000 0.755 164 L CB -0.303 41.528 42.059 -0.380 0.000 0.889 164 L HN 0.245 nan 8.230 nan 0.000 0.432 165 Q N -0.945 118.778 119.800 -0.129 0.000 2.119 165 Q HA -0.177 4.179 4.340 0.028 0.000 0.201 165 Q C 2.201 178.279 176.000 0.129 0.000 0.972 165 Q CA 1.794 57.573 55.803 -0.041 0.000 0.847 165 Q CB -0.166 28.466 28.738 -0.176 0.000 0.903 165 Q HN 0.497 nan 8.270 nan 0.000 0.433 166 V N 1.156 121.165 119.914 0.159 0.000 2.295 166 V HA -0.289 3.847 4.120 0.028 0.000 0.246 166 V C 2.145 178.301 176.094 0.103 0.000 1.049 166 V CA 2.152 64.540 62.300 0.147 0.000 1.024 166 V CB -0.569 31.404 31.823 0.251 0.000 0.648 166 V HN 0.410 nan 8.190 nan 0.000 0.447 167 E N -0.355 119.899 120.200 0.091 0.000 2.110 167 E HA -0.299 4.068 4.350 0.028 0.000 0.193 167 E C 2.173 178.776 176.600 0.005 0.000 0.988 167 E CA 1.788 58.232 56.400 0.074 0.000 0.804 167 E CB -0.159 29.512 29.700 -0.049 0.000 0.745 167 E HN 0.563 nan 8.360 nan 0.000 0.458 168 M N 0.339 119.924 119.600 -0.025 0.000 2.108 168 M HA -0.159 4.338 4.480 0.028 0.000 0.261 168 M C 1.867 178.144 176.300 -0.038 0.000 1.066 168 M CA 1.544 56.828 55.300 -0.027 0.000 1.107 168 M CB -0.042 32.543 32.600 -0.026 0.000 1.356 168 M HN 0.158 nan 8.290 nan 0.000 0.406 169 I N -0.459 120.063 120.570 -0.080 0.000 2.202 169 I HA -0.272 3.915 4.170 0.028 0.000 0.242 169 I C 1.919 177.929 176.117 -0.180 0.000 1.091 169 I CA 0.696 61.867 61.300 -0.215 0.000 1.368 169 I CB -0.495 37.196 38.000 -0.514 0.000 1.058 169 I HN 0.284 nan 8.210 nan 0.000 0.410 170 L N 0.706 121.853 121.223 -0.126 0.000 2.191 170 L HA -0.177 4.179 4.340 0.028 0.000 0.212 170 L C 1.630 178.481 176.870 -0.032 0.000 1.103 170 L CA 1.704 56.500 54.840 -0.073 0.000 0.769 170 L CB -1.066 40.978 42.059 -0.024 0.000 0.908 170 L HN 0.293 nan 8.230 nan 0.000 0.438 171 N N -0.699 117.988 118.700 -0.021 0.000 2.270 171 N HA -0.006 4.751 4.740 0.028 0.000 0.198 171 N C 0.438 175.945 175.510 -0.005 0.000 1.117 171 N CA 0.069 53.115 53.050 -0.007 0.000 0.845 171 N CB 0.111 38.599 38.487 0.000 0.000 0.980 171 N HN 0.291 nan 8.380 nan 0.000 0.486 172 K N 2.359 122.753 120.400 -0.010 0.000 2.447 172 K HA 0.075 4.412 4.320 0.028 0.000 0.281 172 K C -2.423 174.190 176.600 0.022 0.000 1.031 172 K CA -1.143 55.153 56.287 0.015 0.000 1.019 172 K CB 0.465 32.988 32.500 0.039 0.000 0.918 172 K HN -0.121 nan 8.250 nan 0.000 0.476 173 P HA -0.009 nan 4.420 nan 0.000 0.263 173 P C 0.123 177.436 177.300 0.022 0.000 1.195 173 P CA 0.752 63.862 63.100 0.018 0.000 0.762 173 P CB 0.643 32.353 31.700 0.016 0.000 0.799 174 G N 2.097 110.903 108.800 0.010 0.000 2.153 174 G HA2 -0.285 3.692 3.960 0.028 0.000 0.252 174 G HA3 -0.285 3.692 3.960 0.028 0.000 0.252 174 G C 0.024 174.926 174.900 0.004 0.000 0.994 174 G CA -0.271 44.830 45.100 0.001 0.000 0.698 174 G HN 0.610 nan 8.290 nan 0.000 0.521 175 L N 0.182 121.420 121.223 0.025 0.000 2.615 175 L HA 0.355 4.712 4.340 0.028 0.000 0.284 175 L C 1.482 178.342 176.870 -0.017 0.000 1.237 175 L CA 1.900 56.774 54.840 0.057 0.000 0.905 175 L CB 0.550 42.639 42.059 0.050 0.000 1.149 175 L HN 0.304 nan 8.230 nan 0.000 0.499 176 K N 3.396 123.755 120.400 -0.069 0.000 2.240 176 K HA 0.113 4.449 4.320 0.028 0.000 0.202 176 K C -0.640 175.651 176.600 -0.514 0.000 1.053 176 K CA 0.240 56.305 56.287 -0.370 0.000 0.973 176 K CB 0.303 32.468 32.500 -0.559 0.000 0.924 176 K HN 0.568 nan 8.250 nan 0.000 0.477 177 Y N 1.619 122.029 120.300 0.183 0.000 2.361 177 Y HA 0.347 4.913 4.550 0.026 0.000 0.337 177 Y C -0.632 175.483 175.900 0.358 0.000 0.965 177 Y CA -1.224 56.995 58.100 0.198 0.000 1.091 177 Y CB 1.542 40.076 38.460 0.124 0.000 1.182 177 Y HN -0.212 nan 8.280 nan 0.000 0.450 178 K N 4.074 124.676 120.400 0.336 0.000 2.319 178 K HA 0.215 4.552 4.320 0.028 0.000 0.265 178 K C -2.528 174.236 176.600 0.272 0.000 1.000 178 K CA -1.539 54.862 56.287 0.190 0.000 0.943 178 K CB 0.092 32.633 32.500 0.067 0.000 0.950 178 K HN 0.298 nan 8.250 nan 0.000 0.485 179 P HA -0.061 nan 4.420 nan 0.000 0.268 179 P C -0.459 176.871 177.300 0.049 0.000 1.204 179 P CA 0.254 63.367 63.100 0.021 0.000 0.768 179 P CB 0.944 32.415 31.700 -0.383 0.000 0.842 180 A N 3.172 126.055 122.820 0.106 0.000 1.975 180 A HA 0.152 4.489 4.320 0.028 0.000 0.215 180 A C 0.647 178.239 177.584 0.013 0.000 1.170 180 A CA 1.282 53.354 52.037 0.058 0.000 0.656 180 A CB 0.009 19.059 19.000 0.084 0.000 0.821 180 A HN 0.424 nan 8.150 nan 0.000 0.449 181 V N 0.132 120.047 119.914 0.002 0.000 2.971 181 V HA 0.381 4.518 4.120 0.028 0.000 0.309 181 V C -1.522 174.532 176.094 -0.068 0.000 1.130 181 V CA -0.976 61.311 62.300 -0.020 0.000 0.964 181 V CB 2.063 33.895 31.823 0.016 0.000 1.029 181 V HN 0.387 nan 8.190 nan 0.000 0.427 182 N N 2.854 121.514 118.700 -0.066 0.000 2.442 182 N HA 0.305 5.062 4.740 0.028 0.000 0.274 182 N C -0.793 174.702 175.510 -0.024 0.000 1.002 182 N CA -0.369 52.634 53.050 -0.078 0.000 0.910 182 N CB 1.874 40.325 38.487 -0.060 0.000 1.244 182 N HN 0.802 nan 8.380 nan 0.000 0.492 183 Q N 4.748 124.546 119.800 -0.004 0.000 2.331 183 Q HA 0.485 4.841 4.340 0.028 0.000 0.257 183 Q C -0.588 175.479 176.000 0.111 0.000 0.957 183 Q CA -0.536 55.313 55.803 0.077 0.000 0.923 183 Q CB 0.515 29.318 28.738 0.109 0.000 1.212 183 Q HN 0.739 nan 8.270 nan 0.000 0.443 184 I N -0.243 120.328 120.570 0.001 0.000 2.969 184 I HA 0.548 4.735 4.170 0.028 0.000 0.307 184 I C -0.721 174.925 176.117 -0.784 0.000 1.149 184 I CA -1.234 59.923 61.300 -0.237 0.000 1.008 184 I CB 2.101 40.024 38.000 -0.128 0.000 1.232 184 I HN 0.543 nan 8.210 nan 0.000 0.435 185 E N 2.467 121.910 120.200 -1.262 0.000 2.384 185 E HA 0.303 4.670 4.350 0.028 0.000 0.266 185 E C -1.470 174.829 176.600 -0.502 0.000 1.012 185 E CA -0.153 55.580 56.400 -1.112 0.000 0.901 185 E CB 1.018 30.328 29.700 -0.651 0.000 0.967 185 E HN 0.738 nan 8.360 nan 0.000 0.435 186 C N 5.373 124.475 119.300 -0.330 0.000 3.046 186 C HA 0.589 5.065 4.460 0.028 0.000 0.388 186 C C -1.809 173.097 174.990 -0.140 0.000 1.041 186 C CA -0.353 58.484 59.018 -0.301 0.000 1.241 186 C CB 0.097 27.718 27.740 -0.199 0.000 1.638 186 C HN 1.067 nan 8.230 nan 0.000 0.539 187 H N 2.264 121.407 119.070 0.122 0.000 2.876 187 H HA 0.469 5.042 4.556 0.028 0.000 0.284 187 H C -3.005 172.493 175.328 0.283 0.000 1.445 187 H CA -1.159 55.014 56.048 0.208 0.000 1.141 187 H CB -0.092 29.767 29.762 0.161 0.000 1.816 187 H HN 0.085 nan 8.280 nan 0.000 0.511 188 P HA -0.099 nan 4.420 nan 0.000 0.225 188 P C 0.290 177.853 177.300 0.439 0.000 1.148 188 P CA 1.324 64.601 63.100 0.294 0.000 0.779 188 P CB -0.007 31.698 31.700 0.010 0.000 0.780 189 Y N -1.884 118.786 120.300 0.617 0.000 2.482 189 Y HA 0.331 4.897 4.550 0.027 0.000 0.270 189 Y C 1.025 177.161 175.900 0.394 0.000 1.152 189 Y CA -0.489 57.917 58.100 0.510 0.000 1.292 189 Y CB -0.190 38.599 38.460 0.549 0.000 1.070 189 Y HN -0.135 nan 8.280 nan 0.000 0.528 190 L N 0.392 121.766 121.223 0.251 0.000 2.457 190 L HA 0.275 4.632 4.340 0.028 0.000 0.259 190 L C 0.893 177.689 176.870 -0.125 0.000 1.377 190 L CA 0.070 54.883 54.840 -0.045 0.000 0.887 190 L CB 0.260 42.163 42.059 -0.260 0.000 1.085 190 L HN 0.072 nan 8.230 nan 0.000 0.509 191 T N -2.105 112.464 114.554 0.024 0.000 3.067 191 T HA 0.012 4.379 4.350 0.028 0.000 0.261 191 T C 0.708 175.385 174.700 -0.039 0.000 1.110 191 T CA 0.542 62.662 62.100 0.034 0.000 1.113 191 T CB -0.105 68.837 68.868 0.124 0.000 0.917 191 T HN 0.533 nan 8.240 nan 0.000 0.499 192 Q N 0.311 120.084 119.800 -0.045 0.000 2.494 192 Q HA -0.214 4.143 4.340 0.028 0.000 0.272 192 Q C 0.764 176.738 176.000 -0.042 0.000 1.145 192 Q CA 1.009 56.778 55.803 -0.057 0.000 0.943 192 Q CB -1.893 26.788 28.738 -0.095 0.000 1.338 192 Q HN 0.772 nan 8.270 nan 0.000 0.492 193 E N 0.621 120.805 120.200 -0.025 0.000 2.085 193 E HA -0.182 4.184 4.350 0.028 0.000 0.194 193 E C 1.597 178.183 176.600 -0.023 0.000 0.994 193 E CA 1.306 57.691 56.400 -0.025 0.000 0.801 193 E CB 0.017 29.711 29.700 -0.010 0.000 0.743 193 E HN 0.462 nan 8.360 nan 0.000 0.453 194 K N 0.484 120.868 120.400 -0.027 0.000 2.025 194 K HA -0.132 4.205 4.320 0.028 0.000 0.207 194 K C 2.255 178.844 176.600 -0.019 0.000 1.049 194 K CA 0.788 57.050 56.287 -0.042 0.000 0.933 194 K CB -0.207 32.243 32.500 -0.084 0.000 0.714 194 K HN 0.011 nan 8.250 nan 0.000 0.438 195 L N 1.667 122.887 121.223 -0.006 0.000 2.093 195 L HA -0.085 4.272 4.340 0.028 0.000 0.208 195 L C 1.933 178.846 176.870 0.072 0.000 1.085 195 L CA 1.395 56.267 54.840 0.054 0.000 0.755 195 L CB -0.229 41.863 42.059 0.055 0.000 0.904 195 L HN 0.139 nan 8.230 nan 0.000 0.435 196 I N -0.798 119.778 120.570 0.010 0.000 2.226 196 I HA -0.321 3.865 4.170 0.028 0.000 0.245 196 I C 2.528 178.640 176.117 -0.009 0.000 1.100 196 I CA 1.421 62.711 61.300 -0.016 0.000 1.374 196 I CB -0.275 37.690 38.000 -0.058 0.000 1.057 196 I HN 0.380 nan 8.210 nan 0.000 0.413 197 Q N 0.412 120.215 119.800 0.005 0.000 2.084 197 Q HA -0.276 4.080 4.340 0.028 0.000 0.202 197 Q C 2.099 178.119 176.000 0.034 0.000 0.978 197 Q CA 1.948 57.755 55.803 0.006 0.000 0.844 197 Q CB -0.564 28.180 28.738 0.010 0.000 0.898 197 Q HN 0.565 nan 8.270 nan 0.000 0.426 198 Y N -0.489 119.787 120.300 -0.040 0.000 2.114 198 Y HA -0.249 4.317 4.550 0.027 0.000 0.284 198 Y C 2.251 178.143 175.900 -0.014 0.000 1.143 198 Y CA 1.768 59.857 58.100 -0.020 0.000 1.135 198 Y CB -0.721 37.737 38.460 -0.003 0.000 0.980 198 Y HN 0.261 nan 8.280 nan 0.000 0.499 199 C N 0.657 119.913 119.300 -0.073 0.000 2.432 199 C HA -0.217 4.260 4.460 0.028 0.000 0.277 199 C C 2.640 177.520 174.990 -0.185 0.000 1.249 199 C CA 1.485 60.406 59.018 -0.161 0.000 1.725 199 C CB -1.208 26.513 27.740 -0.032 0.000 2.028 199 C HN 0.632 nan 8.230 nan 0.000 0.477 200 Q N 1.014 120.741 119.800 -0.122 0.000 2.135 200 Q HA -0.179 4.177 4.340 0.028 0.000 0.204 200 Q C 2.340 178.263 176.000 -0.129 0.000 0.981 200 Q CA 1.996 57.735 55.803 -0.108 0.000 0.856 200 Q CB -0.377 28.313 28.738 -0.080 0.000 0.902 200 Q HN 0.857 nan 8.270 nan 0.000 0.425 201 S N 0.231 115.836 115.700 -0.157 0.000 2.469 201 S HA -0.063 4.424 4.470 0.028 0.000 0.238 201 S C 1.458 175.945 174.600 -0.189 0.000 0.998 201 S CA 0.748 58.857 58.200 -0.152 0.000 0.957 201 S CB 0.110 63.228 63.200 -0.137 0.000 0.764 201 S HN 0.140 nan 8.310 nan 0.000 0.514 202 K N 0.373 120.622 120.400 -0.253 0.000 2.358 202 K HA 0.307 4.644 4.320 0.028 0.000 0.200 202 K C 1.227 177.739 176.600 -0.146 0.000 1.030 202 K CA 0.539 56.689 56.287 -0.228 0.000 1.097 202 K CB 0.262 32.552 32.500 -0.350 0.000 0.862 202 K HN 0.534 nan 8.250 nan 0.000 0.534 203 G N 2.077 110.802 108.800 -0.125 0.000 2.136 203 G HA2 -0.247 3.730 3.960 0.028 0.000 0.242 203 G HA3 -0.247 3.730 3.960 0.028 0.000 0.242 203 G C 0.078 174.932 174.900 -0.076 0.000 0.989 203 G CA -0.118 44.931 45.100 -0.084 0.000 0.682 203 G HN 0.278 nan 8.290 nan 0.000 0.522 204 I N 1.132 121.642 120.570 -0.099 0.000 2.325 204 I HA 0.342 4.529 4.170 0.028 0.000 0.291 204 I C 0.899 176.973 176.117 -0.072 0.000 1.019 204 I CA -0.943 60.307 61.300 -0.083 0.000 1.302 204 I CB 1.543 39.479 38.000 -0.105 0.000 1.401 204 I HN -0.122 nan 8.210 nan 0.000 0.485 205 V N 7.656 127.537 119.914 -0.055 0.000 2.614 205 V HA 0.123 4.260 4.120 0.028 0.000 0.291 205 V C 0.294 176.360 176.094 -0.047 0.000 1.049 205 V CA -0.372 61.896 62.300 -0.054 0.000 1.038 205 V CB 1.538 33.329 31.823 -0.054 0.000 0.980 205 V HN 0.374 nan 8.190 nan 0.000 0.481 206 V N 4.399 124.283 119.914 -0.050 0.000 2.427 206 V HA 0.358 4.495 4.120 0.028 0.000 0.286 206 V C 0.353 176.431 176.094 -0.027 0.000 1.034 206 V CA -0.332 61.944 62.300 -0.040 0.000 0.893 206 V CB 1.848 33.639 31.823 -0.053 0.000 0.982 206 V HN 0.965 nan 8.190 nan 0.000 0.452 207 T N 4.400 118.958 114.554 0.007 0.000 2.767 207 T HA 0.594 4.961 4.350 0.028 0.000 0.284 207 T C 0.155 174.883 174.700 0.046 0.000 0.973 207 T CA -0.227 61.903 62.100 0.050 0.000 0.996 207 T CB 1.408 70.345 68.868 0.115 0.000 0.927 207 T HN 0.874 nan 8.240 nan 0.000 0.456 208 A N 3.897 126.738 122.820 0.035 0.000 2.269 208 A HA 0.606 4.943 4.320 0.028 0.000 0.302 208 A C -0.345 177.327 177.584 0.148 0.000 1.266 208 A CA -0.668 51.379 52.037 0.016 0.000 0.894 208 A CB -0.324 18.666 19.000 -0.018 0.000 1.147 208 A HN 0.824 nan 8.150 nan 0.000 0.537 209 Y N 0.867 121.232 120.300 0.108 0.000 2.488 209 Y HA 0.573 5.139 4.550 0.027 0.000 0.325 209 Y C 0.577 176.610 175.900 0.221 0.000 1.204 209 Y CA -1.327 56.871 58.100 0.163 0.000 1.229 209 Y CB 0.457 39.022 38.460 0.175 0.000 1.274 209 Y HN 0.756 nan 8.280 nan 0.000 0.493 210 S N 1.305 117.367 115.700 0.604 0.000 3.559 210 S HA -0.131 4.356 4.470 0.028 0.000 0.369 210 S C -1.767 173.059 174.600 0.377 0.000 0.987 210 S CA 0.654 59.144 58.200 0.483 0.000 1.187 210 S CB -1.338 62.219 63.200 0.594 0.000 0.914 210 S HN 0.857 nan 8.310 nan 0.000 0.480 211 P HA -0.006 nan 4.420 nan 0.000 0.223 211 P C 0.929 178.346 177.300 0.194 0.000 1.151 211 P CA 0.750 64.000 63.100 0.250 0.000 0.787 211 P CB -0.015 31.792 31.700 0.178 0.000 0.788 212 L N -1.675 119.632 121.223 0.140 0.000 2.628 212 L HA 0.366 4.723 4.340 0.028 0.000 0.229 212 L C 1.431 178.319 176.870 0.031 0.000 1.137 212 L CA 0.483 55.365 54.840 0.069 0.000 0.909 212 L CB -0.848 41.246 42.059 0.058 0.000 1.137 212 L HN 0.054 nan 8.230 nan 0.000 0.470 213 G N 0.631 109.454 108.800 0.039 0.000 2.136 213 G HA2 -0.333 3.644 3.960 0.028 0.000 0.242 213 G HA3 -0.333 3.644 3.960 0.028 0.000 0.242 213 G C 0.513 175.520 174.900 0.179 0.000 0.989 213 G CA 0.397 45.534 45.100 0.063 0.000 0.682 213 G HN 0.599 nan 8.290 nan 0.000 0.522 214 S N -1.963 113.816 115.700 0.132 0.000 3.484 214 S HA -0.182 4.305 4.470 0.028 0.000 0.384 214 S C -0.371 174.221 174.600 -0.013 0.000 0.932 214 S CA 1.083 59.319 58.200 0.060 0.000 1.293 214 S CB -1.564 61.721 63.200 0.142 0.000 0.919 214 S HN 0.786 nan 8.310 nan 0.000 0.540 215 P HA -0.101 nan 4.420 nan 0.000 0.222 215 P C 0.928 178.159 177.300 -0.114 0.000 1.147 215 P CA 1.742 64.820 63.100 -0.036 0.000 0.790 215 P CB -0.174 31.508 31.700 -0.029 0.000 0.780 216 D N -0.301 119.983 120.400 -0.193 0.000 2.328 216 D HA -0.049 4.608 4.640 0.028 0.000 0.221 216 D C 0.794 176.832 176.300 -0.436 0.000 1.072 216 D CA -0.242 53.593 54.000 -0.274 0.000 0.850 216 D CB -0.706 39.925 40.800 -0.281 0.000 0.922 216 D HN 0.260 nan 8.370 nan 0.000 0.516 217 R N 1.055 121.247 120.500 -0.512 0.000 2.640 217 R HA 0.104 4.460 4.340 0.028 0.000 0.270 217 R C -1.669 174.202 176.300 -0.716 0.000 1.024 217 R CA -0.786 54.815 56.100 -0.832 0.000 1.085 217 R CB -0.205 29.489 30.300 -1.009 0.000 0.963 217 R HN -0.140 nan 8.270 nan 0.000 0.426 218 P HA -0.103 nan 4.420 nan 0.000 0.226 218 P C 0.226 177.514 177.300 -0.021 0.000 1.153 218 P CA 1.000 63.976 63.100 -0.207 0.000 0.777 218 P CB -0.110 31.590 31.700 0.001 0.000 0.794 219 W N -1.022 120.337 121.300 0.098 0.000 3.239 219 W HA 0.673 5.350 4.660 0.029 0.000 0.368 219 W C 0.113 176.700 176.519 0.114 0.000 1.154 219 W CA -0.842 56.561 57.345 0.098 0.000 1.860 219 W CB -1.170 28.354 29.460 0.106 0.000 1.094 219 W HN -0.151 nan 8.180 nan 0.000 0.643 220 A N 2.640 125.458 122.820 -0.003 0.000 2.540 220 A HA 0.282 4.618 4.320 0.028 0.000 0.239 220 A C 0.447 178.112 177.584 0.135 0.000 1.061 220 A CA 0.218 52.305 52.037 0.084 0.000 0.758 220 A CB 0.257 19.255 19.000 -0.004 0.000 0.991 220 A HN 0.246 nan 8.150 nan 0.000 0.502 221 K N 3.176 123.678 120.400 0.169 0.000 2.267 221 K HA 0.376 4.712 4.320 0.028 0.000 0.246 221 K C -2.037 174.608 176.600 0.076 0.000 0.954 221 K CA -1.906 54.452 56.287 0.118 0.000 0.824 221 K CB 1.659 34.242 32.500 0.139 0.000 1.167 221 K HN 0.412 nan 8.250 nan 0.000 0.431 222 P HA -0.229 nan 4.420 nan 0.000 0.217 222 P C 0.805 178.106 177.300 0.002 0.000 1.148 222 P CA 1.509 64.619 63.100 0.016 0.000 0.828 222 P CB 0.333 32.040 31.700 0.011 0.000 0.783 223 E N -0.032 120.176 120.200 0.012 0.000 2.274 223 E HA -0.079 4.288 4.350 0.028 0.000 0.194 223 E C 0.082 176.654 176.600 -0.047 0.000 0.996 223 E CA 0.458 56.852 56.400 -0.011 0.000 0.840 223 E CB -0.952 28.754 29.700 0.010 0.000 0.772 223 E HN 0.213 nan 8.360 nan 0.000 0.491 224 D N 4.061 124.445 120.400 -0.027 0.000 2.472 224 D HA 0.089 4.746 4.640 0.028 0.000 0.237 224 D C -1.849 174.243 176.300 -0.346 0.000 1.141 224 D CA -1.040 52.890 54.000 -0.117 0.000 0.875 224 D CB 0.327 41.175 40.800 0.079 0.000 1.192 224 D HN 0.130 nan 8.370 nan 0.000 0.450 225 P HA 0.029 nan 4.420 nan 0.000 0.269 225 P C -0.679 176.396 177.300 -0.375 0.000 1.215 225 P CA -0.341 62.410 63.100 -0.581 0.000 0.780 225 P CB 0.759 31.875 31.700 -0.973 0.000 0.898 226 S N 1.986 117.625 115.700 -0.101 0.000 2.733 226 S HA 0.256 4.742 4.470 0.028 0.000 0.307 226 S C 1.225 175.837 174.600 0.019 0.000 1.127 226 S CA -0.783 57.395 58.200 -0.036 0.000 1.097 226 S CB -0.232 62.936 63.200 -0.053 0.000 1.003 226 S HN 0.325 nan 8.310 nan 0.000 0.477 227 L N 4.353 125.535 121.223 -0.067 0.000 2.012 227 L HA -0.132 4.225 4.340 0.028 0.000 0.210 227 L C 2.143 178.945 176.870 -0.112 0.000 1.073 227 L CA 1.566 56.270 54.840 -0.227 0.000 0.748 227 L CB -0.392 41.470 42.059 -0.329 0.000 0.891 227 L HN 0.655 nan 8.230 nan 0.000 0.431 228 L N -0.747 120.435 121.223 -0.068 0.000 2.275 228 L HA -0.178 4.179 4.340 0.028 0.000 0.215 228 L C 1.899 178.746 176.870 -0.040 0.000 1.119 228 L CA 1.059 55.872 54.840 -0.044 0.000 0.790 228 L CB -0.247 41.796 42.059 -0.028 0.000 0.919 228 L HN 0.311 nan 8.230 nan 0.000 0.443 229 E N -1.347 118.829 120.200 -0.040 0.000 2.481 229 E HA -0.017 4.350 4.350 0.028 0.000 0.198 229 E C 0.106 176.680 176.600 -0.044 0.000 1.027 229 E CA -0.280 56.097 56.400 -0.038 0.000 0.900 229 E CB 0.320 29.998 29.700 -0.037 0.000 0.993 229 E HN 0.208 nan 8.360 nan 0.000 0.482 230 D N 1.449 121.821 120.400 -0.048 0.000 2.371 230 D HA 0.008 4.665 4.640 0.028 0.000 0.256 230 D C -1.743 174.509 176.300 -0.080 0.000 1.193 230 D CA -2.084 51.878 54.000 -0.063 0.000 0.881 230 D CB 1.417 42.178 40.800 -0.064 0.000 1.143 230 D HN -0.138 nan 8.370 nan 0.000 0.473 231 P HA -0.131 nan 4.420 nan 0.000 0.216 231 P C 1.098 178.360 177.300 -0.063 0.000 1.150 231 P CA 1.309 64.371 63.100 -0.064 0.000 0.843 231 P CB 0.272 31.936 31.700 -0.060 0.000 0.787 232 R N -0.993 119.439 120.500 -0.113 0.000 2.090 232 R HA 0.016 4.373 4.340 0.028 0.000 0.228 232 R C 2.299 178.606 176.300 0.011 0.000 1.110 232 R CA 1.093 57.144 56.100 -0.081 0.000 0.973 232 R CB -0.718 29.412 30.300 -0.283 0.000 0.869 232 R HN 0.259 nan 8.270 nan 0.000 0.440 233 I N 0.854 121.407 120.570 -0.028 0.000 2.333 233 I HA -0.186 4.000 4.170 0.028 0.000 0.246 233 I C 1.895 178.018 176.117 0.011 0.000 1.106 233 I CA 1.148 62.464 61.300 0.026 0.000 1.411 233 I CB -0.216 37.773 38.000 -0.019 0.000 1.082 233 I HN 0.064 nan 8.210 nan 0.000 0.420 234 K N 1.363 121.756 120.400 -0.013 0.000 2.103 234 K HA -0.169 4.167 4.320 0.028 0.000 0.207 234 K C 2.273 178.875 176.600 0.003 0.000 1.048 234 K CA 1.620 57.901 56.287 -0.010 0.000 0.930 234 K CB -0.305 32.182 32.500 -0.022 0.000 0.716 234 K HN 0.323 nan 8.250 nan 0.000 0.444 235 A N 1.318 124.143 122.820 0.010 0.000 1.902 235 A HA -0.135 4.202 4.320 0.028 0.000 0.217 235 A C 2.120 179.726 177.584 0.037 0.000 1.181 235 A CA 1.241 53.288 52.037 0.017 0.000 0.623 235 A CB -0.535 18.476 19.000 0.019 0.000 0.818 235 A HN 0.176 nan 8.150 nan 0.000 0.443 236 I N -0.260 120.351 120.570 0.069 0.000 2.226 236 I HA -0.280 3.907 4.170 0.028 0.000 0.245 236 I C 2.989 179.202 176.117 0.161 0.000 1.100 236 I CA 1.031 62.408 61.300 0.128 0.000 1.374 236 I CB -0.367 37.709 38.000 0.127 0.000 1.057 236 I HN 0.360 nan 8.210 nan 0.000 0.413 237 A N 0.850 123.718 122.820 0.080 0.000 1.883 237 A HA -0.210 4.127 4.320 0.028 0.000 0.217 237 A C 2.566 180.158 177.584 0.014 0.000 1.186 237 A CA 2.015 54.074 52.037 0.036 0.000 0.624 237 A CB -0.951 18.047 19.000 -0.004 0.000 0.822 237 A HN 0.435 nan 8.150 nan 0.000 0.444 238 A N -0.236 122.585 122.820 0.002 0.000 1.908 238 A HA -0.225 4.112 4.320 0.028 0.000 0.218 238 A C 2.147 179.710 177.584 -0.035 0.000 1.181 238 A CA 2.180 54.205 52.037 -0.019 0.000 0.627 238 A CB -0.517 18.472 19.000 -0.018 0.000 0.818 238 A HN 0.582 nan 8.150 nan 0.000 0.445 239 K N -1.320 119.057 120.400 -0.039 0.000 2.097 239 K HA -0.193 4.144 4.320 0.028 0.000 0.206 239 K C 1.452 177.923 176.600 -0.216 0.000 1.049 239 K CA 1.546 57.758 56.287 -0.124 0.000 0.933 239 K CB -0.233 32.173 32.500 -0.156 0.000 0.717 239 K HN 0.667 nan 8.250 nan 0.000 0.442 240 H N -0.229 118.804 119.070 -0.062 0.000 2.539 240 H HA 0.017 4.590 4.556 0.028 0.000 0.269 240 H C 0.193 175.412 175.328 -0.182 0.000 0.980 240 H CA 0.347 56.331 56.048 -0.107 0.000 1.152 240 H CB 0.144 29.823 29.762 -0.139 0.000 1.407 240 H HN 0.301 nan 8.280 nan 0.000 0.564 241 N N 1.532 120.194 118.700 -0.063 0.000 2.725 241 N HA -0.178 4.579 4.740 0.028 0.000 0.251 241 N C -0.877 174.541 175.510 -0.152 0.000 1.031 241 N CA 0.534 53.533 53.050 -0.086 0.000 0.720 241 N CB -0.507 37.939 38.487 -0.068 0.000 0.930 241 N HN 0.234 nan 8.380 nan 0.000 0.543 242 K N -0.745 119.539 120.400 -0.192 0.000 2.395 242 K HA 0.513 4.849 4.320 0.028 0.000 0.245 242 K C 0.365 176.882 176.600 -0.138 0.000 1.017 242 K CA -0.279 55.846 56.287 -0.271 0.000 0.852 242 K CB 0.971 33.096 32.500 -0.626 0.000 1.311 242 K HN 0.289 nan 8.250 nan 0.000 0.452 243 T N -2.558 111.936 114.554 -0.100 0.000 2.849 243 T HA 0.031 4.397 4.350 0.028 0.000 0.284 243 T C 1.381 176.065 174.700 -0.026 0.000 1.004 243 T CA -0.039 62.034 62.100 -0.044 0.000 1.021 243 T CB 1.055 69.913 68.868 -0.017 0.000 1.013 243 T HN 0.548 nan 8.240 nan 0.000 0.527 244 T N 0.477 115.023 114.554 -0.013 0.000 2.746 244 T HA -0.102 4.264 4.350 0.028 0.000 0.267 244 T C 2.216 176.925 174.700 0.015 0.000 1.039 244 T CA 1.777 63.876 62.100 -0.003 0.000 1.142 244 T CB -1.109 67.750 68.868 -0.014 0.000 0.866 244 T HN 0.800 nan 8.240 nan 0.000 0.444 245 A N 0.752 123.584 122.820 0.020 0.000 1.908 245 A HA -0.152 4.185 4.320 0.028 0.000 0.218 245 A C 2.284 179.907 177.584 0.066 0.000 1.181 245 A CA 1.964 54.026 52.037 0.041 0.000 0.627 245 A CB -0.775 18.251 19.000 0.043 0.000 0.818 245 A HN 0.703 nan 8.150 nan 0.000 0.445 246 Q N -0.602 119.238 119.800 0.067 0.000 2.084 246 Q HA -0.118 4.239 4.340 0.028 0.000 0.202 246 Q C 2.140 178.274 176.000 0.223 0.000 0.978 246 Q CA 1.627 57.507 55.803 0.128 0.000 0.844 246 Q CB -0.367 28.422 28.738 0.084 0.000 0.898 246 Q HN 0.500 nan 8.270 nan 0.000 0.426 247 V N 1.098 121.109 119.914 0.161 0.000 2.295 247 V HA -0.267 3.870 4.120 0.028 0.000 0.246 247 V C 2.139 178.309 176.094 0.127 0.000 1.049 247 V CA 1.596 63.997 62.300 0.168 0.000 1.024 247 V CB -0.482 31.388 31.823 0.078 0.000 0.648 247 V HN 0.367 nan 8.190 nan 0.000 0.447 248 L N -0.922 120.359 121.223 0.096 0.000 2.191 248 L HA -0.148 4.209 4.340 0.028 0.000 0.212 248 L C 2.205 179.166 176.870 0.152 0.000 1.103 248 L CA 1.409 56.324 54.840 0.126 0.000 0.769 248 L CB -0.385 41.724 42.059 0.082 0.000 0.908 248 L HN 0.308 nan 8.230 nan 0.000 0.438 249 I N -1.004 119.622 120.570 0.094 0.000 2.400 249 I HA -0.165 4.022 4.170 0.028 0.000 0.248 249 I C 2.676 178.764 176.117 -0.049 0.000 1.109 249 I CA 0.445 61.762 61.300 0.029 0.000 1.425 249 I CB -0.089 37.915 38.000 0.007 0.000 1.094 249 I HN 0.113 nan 8.210 nan 0.000 0.425 250 R N 1.126 121.589 120.500 -0.062 0.000 2.115 250 R HA -0.199 4.158 4.340 0.028 0.000 0.230 250 R C 2.152 178.394 176.300 -0.096 0.000 1.111 250 R CA 1.442 57.409 56.100 -0.221 0.000 0.976 250 R CB -0.831 29.217 30.300 -0.419 0.000 0.870 250 R HN 0.252 nan 8.270 nan 0.000 0.445 251 F N 2.456 122.329 119.950 -0.129 0.000 2.043 251 F HA -0.111 4.433 4.527 0.028 0.000 0.297 251 F C -1.007 174.736 175.800 -0.095 0.000 1.121 251 F CA 1.442 59.384 58.000 -0.096 0.000 1.199 251 F CB -1.211 37.762 39.000 -0.045 0.000 0.968 251 F HN 0.096 nan 8.300 nan 0.000 0.478 252 P HA -0.188 nan 4.420 nan 0.000 0.218 252 P C 2.060 179.211 177.300 -0.248 0.000 1.149 252 P CA 1.965 64.847 63.100 -0.364 0.000 0.817 252 P CB -0.398 31.181 31.700 -0.202 0.000 0.785 253 M N -0.441 119.038 119.600 -0.202 0.000 2.108 253 M HA -0.190 4.306 4.480 0.028 0.000 0.261 253 M C 2.209 178.398 176.300 -0.185 0.000 1.066 253 M CA 1.903 57.083 55.300 -0.200 0.000 1.107 253 M CB -0.960 31.474 32.600 -0.277 0.000 1.356 253 M HN 0.015 nan 8.290 nan 0.000 0.406 254 Q N -0.224 119.462 119.800 -0.189 0.000 2.472 254 Q HA -0.034 4.323 4.340 0.028 0.000 0.208 254 Q C 1.209 177.121 176.000 -0.147 0.000 0.958 254 Q CA 0.496 56.209 55.803 -0.151 0.000 0.932 254 Q CB 0.072 28.738 28.738 -0.121 0.000 1.007 254 Q HN 0.511 nan 8.270 nan 0.000 0.508 255 R N 0.559 120.939 120.500 -0.200 0.000 2.388 255 R HA 0.102 4.458 4.340 0.028 0.000 0.247 255 R C -0.133 176.078 176.300 -0.149 0.000 0.931 255 R CA -0.101 55.883 56.100 -0.195 0.000 1.082 255 R CB 0.298 30.421 30.300 -0.295 0.000 1.135 255 R HN 0.168 nan 8.270 nan 0.000 0.525 256 N N 0.617 119.239 118.700 -0.129 0.000 2.776 256 N HA -0.166 4.590 4.740 0.028 0.000 0.250 256 N C -0.709 174.741 175.510 -0.101 0.000 1.112 256 N CA 0.929 53.918 53.050 -0.102 0.000 0.733 256 N CB -1.404 37.033 38.487 -0.084 0.000 1.097 256 N HN 0.257 nan 8.380 nan 0.000 0.558 257 L N -0.014 121.137 121.223 -0.120 0.000 2.375 257 L HA 0.560 4.917 4.340 0.028 0.000 0.268 257 L C 1.006 177.832 176.870 -0.073 0.000 1.058 257 L CA -1.017 53.763 54.840 -0.100 0.000 0.803 257 L CB 1.221 43.204 42.059 -0.128 0.000 1.212 257 L HN -0.255 nan 8.230 nan 0.000 0.451 258 V N 1.792 121.686 119.914 -0.034 0.000 2.785 258 V HA 0.421 4.557 4.120 0.028 0.000 0.300 258 V C -0.052 176.063 176.094 0.035 0.000 1.062 258 V CA -0.423 61.887 62.300 0.017 0.000 1.029 258 V CB 2.038 33.894 31.823 0.055 0.000 1.024 258 V HN 0.479 nan 8.190 nan 0.000 0.477 259 V N 5.701 125.646 119.914 0.052 0.000 2.888 259 V HA 0.620 4.757 4.120 0.028 0.000 0.309 259 V C -0.635 175.503 176.094 0.074 0.000 1.114 259 V CA -0.546 61.788 62.300 0.056 0.000 0.940 259 V CB 2.092 33.921 31.823 0.010 0.000 1.021 259 V HN 0.803 nan 8.190 nan 0.000 0.426 260 I N 3.956 124.590 120.570 0.107 0.000 2.956 260 I HA 0.539 4.726 4.170 0.028 0.000 0.311 260 I C -2.600 173.599 176.117 0.136 0.000 1.436 260 I CA -1.756 59.599 61.300 0.091 0.000 0.872 260 I CB 1.304 39.355 38.000 0.085 0.000 2.099 260 I HN 0.375 nan 8.210 nan 0.000 0.624 261 P HA 0.006 nan 4.420 nan 0.000 0.268 261 P C -0.601 176.767 177.300 0.114 0.000 1.205 261 P CA 0.129 63.313 63.100 0.139 0.000 0.771 261 P CB 1.173 32.959 31.700 0.144 0.000 0.858 262 K N 2.137 122.584 120.400 0.078 0.000 2.156 262 K HA 0.474 4.810 4.320 0.028 0.000 0.271 262 K C -0.887 175.712 176.600 -0.003 0.000 0.995 262 K CA -0.377 55.924 56.287 0.024 0.000 0.890 262 K CB 0.943 33.440 32.500 -0.005 0.000 1.073 262 K HN 0.489 nan 8.250 nan 0.000 0.454 263 S N 2.080 117.763 115.700 -0.029 0.000 2.537 263 S HA 0.338 4.825 4.470 0.028 0.000 0.271 263 S C -0.224 174.339 174.600 -0.061 0.000 1.148 263 S CA -0.502 57.675 58.200 -0.039 0.000 0.868 263 S CB 1.183 64.379 63.200 -0.007 0.000 1.115 263 S HN 0.421 nan 8.310 nan 0.000 0.461 264 V N 0.724 120.603 119.914 -0.058 0.000 3.427 264 V HA 0.455 4.592 4.120 0.028 0.000 0.305 264 V C 0.295 176.364 176.094 -0.042 0.000 1.412 264 V CA 0.014 62.281 62.300 -0.056 0.000 1.086 264 V CB 0.028 31.817 31.823 -0.057 0.000 0.964 264 V HN 0.690 nan 8.190 nan 0.000 0.439 265 T N 3.551 118.086 114.554 -0.032 0.000 2.733 265 T HA 0.375 4.742 4.350 0.028 0.000 0.294 265 T C -1.735 172.960 174.700 -0.008 0.000 0.956 265 T CA -0.691 61.398 62.100 -0.018 0.000 0.987 265 T CB 1.636 70.497 68.868 -0.012 0.000 0.920 265 T HN 0.190 nan 8.240 nan 0.000 0.470 266 P HA -0.125 nan 4.420 nan 0.000 0.216 266 P C 1.244 178.560 177.300 0.025 0.000 1.153 266 P CA 1.030 64.131 63.100 0.002 0.000 0.858 266 P CB 0.283 31.982 31.700 -0.001 0.000 0.789 267 E N -0.801 119.414 120.200 0.025 0.000 2.110 267 E HA -0.142 4.224 4.350 0.028 0.000 0.193 267 E C 2.074 178.709 176.600 0.058 0.000 0.988 267 E CA 1.135 57.559 56.400 0.039 0.000 0.804 267 E CB -0.544 29.172 29.700 0.027 0.000 0.745 267 E HN 0.235 nan 8.360 nan 0.000 0.458 268 R N -0.011 120.519 120.500 0.049 0.000 2.090 268 R HA 0.064 4.420 4.340 0.028 0.000 0.228 268 R C 2.368 178.736 176.300 0.114 0.000 1.110 268 R CA 0.873 57.014 56.100 0.067 0.000 0.973 268 R CB -0.325 30.001 30.300 0.042 0.000 0.869 268 R HN 0.172 nan 8.270 nan 0.000 0.440 269 I N 0.858 121.483 120.570 0.092 0.000 2.118 269 I HA -0.346 3.841 4.170 0.028 0.000 0.241 269 I C 2.614 178.917 176.117 0.311 0.000 1.070 269 I CA 1.660 63.042 61.300 0.136 0.000 1.327 269 I CB -0.446 37.544 38.000 -0.017 0.000 1.034 269 I HN 0.217 nan 8.210 nan 0.000 0.405 270 A N -0.121 122.823 122.820 0.208 0.000 1.873 270 A HA -0.251 4.086 4.320 0.028 0.000 0.215 270 A C 2.308 180.037 177.584 0.241 0.000 1.186 270 A CA 1.848 54.021 52.037 0.226 0.000 0.616 270 A CB -0.652 18.428 19.000 0.133 0.000 0.823 270 A HN 0.475 nan 8.150 nan 0.000 0.442 271 E N -0.180 120.127 120.200 0.178 0.000 2.106 271 E HA -0.197 4.170 4.350 0.028 0.000 0.192 271 E C 1.576 178.281 176.600 0.175 0.000 0.984 271 E CA 1.091 57.581 56.400 0.150 0.000 0.806 271 E CB -0.094 29.664 29.700 0.096 0.000 0.750 271 E HN 0.537 nan 8.360 nan 0.000 0.458 272 N N 0.008 118.836 118.700 0.214 0.000 2.289 272 N HA -0.163 4.593 4.740 0.028 0.000 0.184 272 N C 1.295 176.921 175.510 0.192 0.000 1.016 272 N CA 0.707 53.881 53.050 0.207 0.000 0.872 272 N CB -0.304 38.340 38.487 0.261 0.000 0.973 272 N HN 0.185 nan 8.380 nan 0.000 0.433 273 F N 1.302 121.298 119.950 0.077 0.000 2.558 273 F HA 0.087 4.630 4.527 0.027 0.000 0.298 273 F C 0.617 176.477 175.800 0.101 0.000 1.119 273 F CA 0.544 58.522 58.000 -0.037 0.000 1.451 273 F CB 0.202 39.115 39.000 -0.144 0.000 1.091 273 F HN -0.181 nan 8.300 nan 0.000 0.563 274 K N 0.810 121.297 120.400 0.145 0.000 2.751 274 K HA 0.171 4.508 4.320 0.028 0.000 0.252 274 K C 0.476 177.149 176.600 0.120 0.000 1.277 274 K CA 0.101 56.471 56.287 0.140 0.000 1.226 274 K CB 0.147 32.739 32.500 0.154 0.000 1.658 274 K HN 0.198 nan 8.250 nan 0.000 0.303 275 V N -3.242 116.649 119.914 -0.038 0.000 3.398 275 V HA 0.195 4.332 4.120 0.028 0.000 0.298 275 V C 0.728 176.547 176.094 -0.458 0.000 1.496 275 V CA -0.122 62.085 62.300 -0.155 0.000 1.044 275 V CB -0.512 31.116 31.823 -0.326 0.000 0.880 275 V HN 0.266 nan 8.190 nan 0.000 0.443 276 F N 3.021 122.855 119.950 -0.194 0.000 2.765 276 F HA 0.279 4.823 4.527 0.027 0.000 0.302 276 F C 1.225 176.940 175.800 -0.142 0.000 1.111 276 F CA 0.745 58.615 58.000 -0.216 0.000 1.359 276 F CB 0.316 39.184 39.000 -0.221 0.000 1.097 276 F HN 0.497 nan 8.300 nan 0.000 0.577 277 D N -1.352 119.087 120.400 0.066 0.000 2.620 277 D HA 0.131 4.788 4.640 0.028 0.000 0.260 277 D C -0.194 176.208 176.300 0.169 0.000 1.367 277 D CA -0.180 53.883 54.000 0.104 0.000 0.805 277 D CB -0.744 40.135 40.800 0.132 0.000 1.096 277 D HN 0.107 nan 8.370 nan 0.000 0.488 278 F N -0.938 118.998 119.950 -0.024 0.000 2.640 278 F HA 0.820 5.364 4.527 0.028 0.000 0.324 278 F C -0.829 174.939 175.800 -0.054 0.000 1.077 278 F CA -1.522 56.469 58.000 -0.016 0.000 0.965 278 F CB 1.575 40.569 39.000 -0.009 0.000 1.351 278 F HN -0.174 nan 8.300 nan 0.000 0.487 279 E N 1.817 122.008 120.200 -0.016 0.000 2.246 279 E HA 0.490 4.856 4.350 0.028 0.000 0.266 279 E C -1.722 174.840 176.600 -0.062 0.000 0.880 279 E CA -0.784 55.534 56.400 -0.136 0.000 0.762 279 E CB 1.834 31.515 29.700 -0.032 0.000 1.180 279 E HN 0.816 nan 8.360 nan 0.000 0.416 280 L N 3.287 124.406 121.223 -0.172 0.000 2.380 280 L HA 0.224 4.581 4.340 0.028 0.000 0.273 280 L C 0.738 177.629 176.870 0.036 0.000 1.138 280 L CA -0.313 54.477 54.840 -0.084 0.000 0.832 280 L CB 1.026 43.039 42.059 -0.077 0.000 1.124 280 L HN 0.605 nan 8.230 nan 0.000 0.454 281 S N 0.643 116.414 115.700 0.118 0.000 2.608 281 S HA 0.052 4.539 4.470 0.028 0.000 0.261 281 S C 1.295 175.925 174.600 0.050 0.000 1.314 281 S CA -0.193 58.057 58.200 0.083 0.000 0.992 281 S CB 1.304 64.562 63.200 0.097 0.000 0.935 281 S HN 0.751 nan 8.310 nan 0.000 0.564 282 S N 0.121 115.841 115.700 0.033 0.000 2.382 282 S HA -0.271 4.215 4.470 0.028 0.000 0.228 282 S C 1.900 176.514 174.600 0.022 0.000 1.027 282 S CA 1.343 59.558 58.200 0.024 0.000 0.991 282 S CB -0.928 62.280 63.200 0.013 0.000 0.823 282 S HN 0.846 nan 8.310 nan 0.000 0.469 283 Q N 1.089 120.904 119.800 0.024 0.000 2.084 283 Q HA -0.187 4.170 4.340 0.028 0.000 0.202 283 Q C 1.431 177.435 176.000 0.007 0.000 0.978 283 Q CA 1.851 57.663 55.803 0.014 0.000 0.844 283 Q CB -0.287 28.463 28.738 0.020 0.000 0.898 283 Q HN 0.547 nan 8.270 nan 0.000 0.426 284 D N 0.021 120.442 120.400 0.035 0.000 2.104 284 D HA -0.188 4.469 4.640 0.028 0.000 0.194 284 D C 1.945 178.226 176.300 -0.030 0.000 0.994 284 D CA 1.210 55.225 54.000 0.024 0.000 0.830 284 D CB -0.106 40.749 40.800 0.092 0.000 0.959 284 D HN 0.331 nan 8.370 nan 0.000 0.452 285 M N 0.702 120.317 119.600 0.024 0.000 2.086 285 M HA -0.112 4.385 4.480 0.028 0.000 0.261 285 M C 2.442 178.772 176.300 0.049 0.000 1.067 285 M CA 1.503 56.860 55.300 0.095 0.000 1.116 285 M CB -1.613 31.057 32.600 0.118 0.000 1.348 285 M HN 0.119 nan 8.290 nan 0.000 0.407 286 T N -2.513 112.042 114.554 0.002 0.000 2.788 286 T HA -0.099 4.267 4.350 0.028 0.000 0.268 286 T C 1.802 176.429 174.700 -0.122 0.000 1.044 286 T CA 1.938 64.021 62.100 -0.028 0.000 1.139 286 T CB -0.972 67.886 68.868 -0.016 0.000 0.867 286 T HN 0.282 nan 8.240 nan 0.000 0.454 287 T N 2.470 116.923 114.554 -0.169 0.000 2.708 287 T HA 0.092 4.458 4.350 0.028 0.000 0.266 287 T C 1.927 176.179 174.700 -0.746 0.000 1.037 287 T CA 1.217 63.125 62.100 -0.320 0.000 1.146 287 T CB -0.554 68.203 68.868 -0.184 0.000 0.865 287 T HN 0.278 nan 8.240 nan 0.000 0.435 288 L N 0.408 121.259 121.223 -0.620 0.000 2.046 288 L HA -0.053 4.304 4.340 0.028 0.000 0.208 288 L C 2.460 178.987 176.870 -0.571 0.000 1.077 288 L CA 1.088 55.422 54.840 -0.843 0.000 0.747 288 L CB -0.602 40.791 42.059 -1.110 0.000 0.896 288 L HN 0.244 nan 8.230 nan 0.000 0.432 289 L N -0.418 120.685 121.223 -0.201 0.000 2.127 289 L HA -0.203 4.154 4.340 0.028 0.000 0.211 289 L C 2.749 179.596 176.870 -0.039 0.000 1.089 289 L CA 1.425 56.291 54.840 0.043 0.000 0.757 289 L CB -0.586 41.535 42.059 0.103 0.000 0.899 289 L HN 0.410 nan 8.230 nan 0.000 0.434 290 S N -1.263 114.320 115.700 -0.196 0.000 2.507 290 S HA -0.154 4.333 4.470 0.028 0.000 0.235 290 S C 1.571 176.223 174.600 0.086 0.000 0.988 290 S CA 0.487 58.635 58.200 -0.086 0.000 0.944 290 S CB -0.441 62.687 63.200 -0.120 0.000 0.762 290 S HN 0.392 nan 8.310 nan 0.000 0.526 291 Y N 1.988 122.346 120.300 0.098 0.000 2.529 291 Y HA 0.377 4.944 4.550 0.028 0.000 0.290 291 Y C 0.965 177.017 175.900 0.253 0.000 1.177 291 Y CA -1.636 56.567 58.100 0.170 0.000 1.305 291 Y CB -1.602 36.974 38.460 0.195 0.000 1.047 291 Y HN 0.338 nan 8.280 nan 0.000 0.522 292 N N 1.455 120.343 118.700 0.313 0.000 2.412 292 N HA -0.062 4.695 4.740 0.028 0.000 0.254 292 N C 0.713 176.364 175.510 0.234 0.000 1.232 292 N CA 0.492 53.712 53.050 0.282 0.000 0.880 292 N CB 0.498 39.091 38.487 0.178 0.000 1.076 292 N HN -0.040 nan 8.380 nan 0.000 0.458 293 R N 1.976 122.625 120.500 0.248 0.000 2.549 293 R HA 0.181 4.538 4.340 0.028 0.000 0.399 293 R C -0.509 175.907 176.300 0.193 0.000 0.964 293 R CA -0.340 55.860 56.100 0.166 0.000 1.173 293 R CB -0.706 29.634 30.300 0.067 0.000 1.535 293 R HN 0.703 nan 8.270 nan 0.000 0.551 294 N N 0.421 119.241 118.700 0.200 0.000 2.727 294 N HA -0.229 4.528 4.740 0.028 0.000 0.249 294 N C -0.787 174.854 175.510 0.218 0.000 1.048 294 N CA 0.839 53.981 53.050 0.154 0.000 0.714 294 N CB -1.341 37.204 38.487 0.097 0.000 0.959 294 N HN 0.357 nan 8.380 nan 0.000 0.544 295 W N 1.828 123.216 121.300 0.146 0.000 2.317 295 W HA 0.340 5.018 4.660 0.030 0.000 0.327 295 W C 0.417 177.086 176.519 0.251 0.000 1.036 295 W CA -0.908 56.545 57.345 0.180 0.000 1.419 295 W CB 0.421 29.993 29.460 0.186 0.000 1.253 295 W HN 0.023 nan 8.180 nan 0.000 0.392 296 R N 5.654 125.973 120.500 -0.303 0.000 2.229 296 R HA 0.240 4.597 4.340 0.028 0.000 0.332 296 R C 0.858 176.791 176.300 -0.612 0.000 0.989 296 R CA -0.087 55.785 56.100 -0.379 0.000 0.842 296 R CB 1.352 31.471 30.300 -0.301 0.000 1.119 296 R HN 0.612 nan 8.270 nan 0.000 0.456 297 V N 3.529 123.072 119.914 -0.619 0.000 2.788 297 V HA 0.061 4.197 4.120 0.028 0.000 0.251 297 V C 0.376 176.653 176.094 0.305 0.000 1.068 297 V CA 0.679 62.759 62.300 -0.367 0.000 1.090 297 V CB 0.277 31.903 31.823 -0.328 0.000 0.710 297 V HN 0.717 nan 8.190 nan 0.000 0.467 298 C N 2.545 122.040 119.300 0.326 0.000 2.242 298 C HA 0.864 5.341 4.460 0.028 0.000 0.317 298 C C 0.375 175.636 174.990 0.452 0.000 1.087 298 C CA 0.052 59.414 59.018 0.574 0.000 1.535 298 C CB -1.384 26.840 27.740 0.806 0.000 1.893 298 C HN 0.876 nan 8.230 nan 0.000 0.426 299 A N 4.648 127.594 122.820 0.211 0.000 2.609 299 A HA 0.896 5.232 4.320 0.028 0.000 0.291 299 A C -1.869 175.681 177.584 -0.057 0.000 1.096 299 A CA -0.516 51.670 52.037 0.247 0.000 0.684 299 A CB 1.403 20.530 19.000 0.211 0.000 1.282 299 A HN 0.948 nan 8.150 nan 0.000 0.412 300 L N 1.215 122.469 121.223 0.053 0.000 2.661 300 L HA 0.417 4.774 4.340 0.028 0.000 0.263 300 L C 0.164 176.928 176.870 -0.177 0.000 0.956 300 L CA -0.456 54.283 54.840 -0.168 0.000 0.918 300 L CB 1.573 43.507 42.059 -0.209 0.000 1.280 300 L HN 0.816 nan 8.230 nan 0.000 0.416 301 L N 3.085 124.184 121.223 -0.206 0.000 2.042 301 L HA -0.120 4.237 4.340 0.028 0.000 0.210 301 L C 2.255 178.986 176.870 -0.231 0.000 1.076 301 L CA 2.535 57.250 54.840 -0.208 0.000 0.749 301 L CB -0.270 41.696 42.059 -0.154 0.000 0.893 301 L HN 0.911 nan 8.230 nan 0.000 0.432 302 S N -2.703 112.873 115.700 -0.207 0.000 2.442 302 S HA -0.189 4.298 4.470 0.028 0.000 0.236 302 S C 1.777 176.261 174.600 -0.193 0.000 1.007 302 S CA 1.135 59.224 58.200 -0.184 0.000 0.965 302 S CB -1.318 61.777 63.200 -0.174 0.000 0.773 302 S HN 0.548 nan 8.310 nan 0.000 0.504 303 C N 2.105 121.274 119.300 -0.219 0.000 2.926 303 C HA 0.262 4.739 4.460 0.028 0.000 0.272 303 C C 2.857 177.612 174.990 -0.392 0.000 1.249 303 C CA 0.215 59.132 59.018 -0.169 0.000 1.691 303 C CB -1.097 26.671 27.740 0.047 0.000 1.983 303 C HN 0.844 nan 8.230 nan 0.000 0.615 304 T N 0.069 114.198 114.554 -0.709 0.000 2.929 304 T HA -0.142 4.224 4.350 0.028 0.000 0.271 304 T C 1.634 176.120 174.700 -0.357 0.000 1.085 304 T CA 1.844 63.385 62.100 -0.931 0.000 1.125 304 T CB -0.521 67.947 68.868 -0.667 0.000 0.874 304 T HN 0.599 nan 8.240 nan 0.000 0.494 305 S N -0.032 115.545 115.700 -0.205 0.000 2.555 305 S HA -0.035 4.452 4.470 0.028 0.000 0.230 305 S C 0.838 175.421 174.600 -0.028 0.000 0.978 305 S CA -0.272 57.866 58.200 -0.102 0.000 0.934 305 S CB -0.775 62.362 63.200 -0.105 0.000 0.766 305 S HN 0.726 nan 8.310 nan 0.000 0.533 306 H N 2.978 122.011 119.070 -0.063 0.000 2.582 306 H HA 0.224 4.794 4.556 0.023 0.000 0.345 306 H C 1.394 176.737 175.328 0.025 0.000 1.104 306 H CA 0.345 56.394 56.048 0.003 0.000 1.390 306 H CB 1.255 31.057 29.762 0.067 0.000 1.461 306 H HN 0.375 nan 8.280 nan 0.000 0.551 307 K N 2.848 123.261 120.400 0.023 0.000 2.152 307 K HA -0.134 4.203 4.320 0.028 0.000 0.206 307 K C -0.067 176.645 176.600 0.187 0.000 1.048 307 K CA 1.808 58.141 56.287 0.077 0.000 0.933 307 K CB 0.253 32.739 32.500 -0.023 0.000 0.721 307 K HN 0.404 nan 8.250 nan 0.000 0.447 308 D N -0.064 120.589 120.400 0.421 0.000 2.368 308 D HA 0.001 4.658 4.640 0.028 0.000 0.218 308 D C -0.565 175.723 176.300 -0.020 0.000 1.112 308 D CA -0.289 53.779 54.000 0.114 0.000 0.834 308 D CB -0.207 40.608 40.800 0.025 0.000 0.953 308 D HN 0.180 nan 8.370 nan 0.000 0.505 309 Y N 3.296 123.572 120.300 -0.041 0.000 2.717 309 Y HA 0.017 4.581 4.550 0.024 0.000 0.330 309 Y C -1.257 174.518 175.900 -0.209 0.000 1.217 309 Y CA -1.017 56.994 58.100 -0.147 0.000 1.506 309 Y CB 1.030 39.448 38.460 -0.069 0.000 1.268 309 Y HN -0.069 nan 8.280 nan 0.000 0.561 310 P HA -0.031 nan 4.420 nan 0.000 0.235 310 P C -0.420 176.647 177.300 -0.389 0.000 1.177 310 P CA 0.786 63.486 63.100 -0.666 0.000 0.785 310 P CB 0.343 31.553 31.700 -0.818 0.000 0.885 311 F N -0.157 119.680 119.950 -0.188 0.000 2.377 311 F HA 0.444 4.991 4.527 0.034 0.000 0.335 311 F C 1.606 177.506 175.800 0.166 0.000 1.099 311 F CA -0.872 57.150 58.000 0.037 0.000 1.072 311 F CB -0.105 38.941 39.000 0.077 0.000 1.417 311 F HN -0.180 nan 8.300 nan 0.000 0.495 312 H N 0.000 119.298 119.070 0.380 0.000 2.539 312 H HA 0.000 4.573 4.556 0.028 0.000 0.296 312 H CA 0.000 56.197 56.048 0.249 0.000 1.023 312 H CB 0.000 29.865 29.762 0.171 0.000 1.292 312 H HN 0.000 nan 8.280 nan 0.000 0.496