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 3d4n_1_B DATA FIRST_RESID 20 DATA SEQUENCE QQPLNEEFRP EMLQGKKVIV TGASKGIGRE MAYHLAKMGA HVVVTARSKE DATA SEQUENCE TLQKVVSHCL ELGAASAHYI AGTMEDMTFA EQFVAQAGKL MGGLDMLILN DATA SEQUENCE HITNTSLNLF HDDIHHVRKS MEVNFLSYVV LTVAALPMLK QSNGSIVVVS DATA SEQUENCE SLAGKVAYPM VAAYSASKFA LDGFFSSIRK EYSVSRVNVS ITLCVLGLID DATA SEQUENCE TETAMKAVSG IVHMQAAPKE ECALEIIKGG ALRQEEVYYD SSLWTTLLIR DATA SEQUENCE NPSRKILEFL YSTSY 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 20 Q HA 0.000 nan 4.340 nan 0.000 0.214 20 Q C 0.000 176.027 176.000 0.044 0.000 1.003 20 Q CA 0.000 55.841 55.803 0.063 0.000 1.022 20 Q CB 0.000 28.780 28.738 0.070 0.000 1.108 21 Q N 4.923 124.747 119.800 0.039 0.000 2.361 21 Q HA 0.333 4.672 4.340 -0.003 0.000 0.250 21 Q C -2.125 173.891 176.000 0.028 0.000 1.023 21 Q CA -1.440 54.380 55.803 0.027 0.000 0.915 21 Q CB 1.081 29.833 28.738 0.024 0.000 1.238 21 Q HN 0.466 nan 8.270 nan 0.000 0.451 22 P HA 0.085 nan 4.420 nan 0.000 0.272 22 P C -0.120 177.196 177.300 0.026 0.000 1.230 22 P CA -0.227 62.890 63.100 0.028 0.000 0.788 22 P CB 1.010 32.724 31.700 0.024 0.000 0.949 23 L N 2.130 123.373 121.223 0.032 0.000 2.380 23 L HA 0.155 4.493 4.340 -0.003 0.000 0.273 23 L C 1.235 178.122 176.870 0.028 0.000 1.138 23 L CA -0.154 54.705 54.840 0.031 0.000 0.832 23 L CB -0.030 42.053 42.059 0.039 0.000 1.124 23 L HN 0.381 nan 8.230 nan 0.000 0.454 24 N N 4.089 122.801 118.700 0.021 0.000 3.298 24 N HA 0.122 4.860 4.740 -0.003 0.000 0.292 24 N C -1.032 174.488 175.510 0.017 0.000 1.271 24 N CA -0.133 52.927 53.050 0.016 0.000 1.184 24 N CB -0.049 38.443 38.487 0.009 0.000 1.452 24 N HN 0.735 nan 8.380 nan 0.000 0.534 25 E N -0.683 119.532 120.200 0.026 0.000 2.389 25 E HA 0.184 4.533 4.350 -0.003 0.000 0.281 25 E C -1.264 175.362 176.600 0.044 0.000 1.072 25 E CA -0.851 55.564 56.400 0.025 0.000 0.845 25 E CB 0.633 30.340 29.700 0.013 0.000 1.239 25 E HN 0.044 nan 8.360 nan 0.000 0.434 26 E N 1.013 121.238 120.200 0.041 0.000 2.436 26 E HA 0.037 4.385 4.350 -0.003 0.000 0.262 26 E C -0.540 176.115 176.600 0.092 0.000 1.063 26 E CA 0.062 56.504 56.400 0.070 0.000 0.944 26 E CB 0.481 30.211 29.700 0.049 0.000 0.950 26 E HN 0.364 nan 8.360 nan 0.000 0.444 27 F N 3.043 122.992 119.950 -0.001 0.000 2.471 27 F HA 0.141 4.666 4.527 -0.004 0.000 0.353 27 F C 0.229 176.027 175.800 -0.003 0.000 1.113 27 F CA -0.162 57.835 58.000 -0.004 0.000 1.262 27 F CB 0.493 39.486 39.000 -0.011 0.000 1.146 27 F HN 0.305 nan 8.300 nan 0.000 0.578 28 R N 5.177 124.994 120.500 -1.139 0.000 2.621 28 R HA 0.447 4.786 4.340 -0.003 0.000 0.284 28 R C -2.854 172.705 176.300 -1.235 0.000 0.998 28 R CA -1.931 53.609 56.100 -0.934 0.000 0.895 28 R CB 1.275 31.342 30.300 -0.388 0.000 1.195 28 R HN 0.271 nan 8.270 nan 0.000 0.450 29 P HA -0.199 nan 4.420 nan 0.000 0.217 29 P C 0.101 177.291 177.300 -0.183 0.000 1.148 29 P CA 1.355 64.284 63.100 -0.285 0.000 0.834 29 P CB 0.230 31.898 31.700 -0.052 0.000 0.783 30 E N -1.623 118.456 120.200 -0.202 0.000 2.478 30 E HA -0.034 4.314 4.350 -0.003 0.000 0.198 30 E C 1.731 178.277 176.600 -0.090 0.000 1.046 30 E CA 0.615 56.950 56.400 -0.108 0.000 0.870 30 E CB -0.899 28.745 29.700 -0.093 0.000 0.818 30 E HN 0.314 nan 8.360 nan 0.000 0.527 31 M N -0.215 119.297 119.600 -0.146 0.000 2.358 31 M HA -0.087 4.392 4.480 -0.003 0.000 0.264 31 M C 0.818 177.135 176.300 0.028 0.000 1.064 31 M CA 0.865 56.131 55.300 -0.057 0.000 1.093 31 M CB 0.204 32.772 32.600 -0.053 0.000 1.401 31 M HN 0.119 nan 8.290 nan 0.000 0.440 32 L N -0.586 120.668 121.223 0.050 0.000 2.693 32 L HA 0.194 4.532 4.340 -0.003 0.000 0.235 32 L C 0.788 177.692 176.870 0.057 0.000 1.127 32 L CA 0.465 55.355 54.840 0.084 0.000 0.914 32 L CB -0.622 41.517 42.059 0.134 0.000 1.193 32 L HN 0.303 nan 8.230 nan 0.000 0.502 33 Q N 0.323 120.139 119.800 0.027 0.000 2.255 33 Q HA 0.272 4.610 4.340 -0.003 0.000 0.280 33 Q C 1.201 177.220 176.000 0.031 0.000 1.068 33 Q CA 0.997 56.808 55.803 0.013 0.000 0.911 33 Q CB 0.357 29.092 28.738 -0.005 0.000 1.157 33 Q HN 0.471 nan 8.270 nan 0.000 0.380 34 G N 3.207 112.026 108.800 0.032 0.000 2.168 34 G HA2 -0.240 3.719 3.960 -0.003 0.000 0.263 34 G HA3 -0.240 3.719 3.960 -0.003 0.000 0.263 34 G C -0.152 174.862 174.900 0.191 0.000 0.977 34 G CA 0.164 45.333 45.100 0.115 0.000 0.659 34 G HN 0.511 nan 8.290 nan 0.000 0.533 35 K N 0.440 120.919 120.400 0.133 0.000 2.154 35 K HA 0.433 4.751 4.320 -0.003 0.000 0.264 35 K C 0.475 177.173 176.600 0.163 0.000 1.008 35 K CA -0.130 56.229 56.287 0.121 0.000 0.937 35 K CB 0.819 33.371 32.500 0.086 0.000 1.002 35 K HN 0.345 nan 8.250 nan 0.000 0.469 36 K N 1.373 121.839 120.400 0.110 0.000 2.316 36 K HA 0.372 4.690 4.320 -0.003 0.000 0.267 36 K C -0.810 175.834 176.600 0.073 0.000 1.025 36 K CA -0.600 55.747 56.287 0.100 0.000 0.896 36 K CB 1.361 33.868 32.500 0.011 0.000 1.124 36 K HN 0.143 nan 8.250 nan 0.000 0.451 37 V N 4.849 124.820 119.914 0.096 0.000 2.531 37 V HA 0.409 4.527 4.120 -0.003 0.000 0.301 37 V C -0.163 175.985 176.094 0.090 0.000 1.034 37 V CA -0.906 61.442 62.300 0.079 0.000 0.865 37 V CB 1.667 33.540 31.823 0.083 0.000 0.995 37 V HN 0.671 nan 8.190 nan 0.000 0.424 38 I N 4.354 124.972 120.570 0.079 0.000 2.396 38 I HA 0.492 4.661 4.170 -0.003 0.000 0.292 38 I C -0.613 175.580 176.117 0.126 0.000 0.999 38 I CA -0.535 60.846 61.300 0.134 0.000 1.310 38 I CB 1.798 39.880 38.000 0.138 0.000 1.404 38 I HN 0.307 nan 8.210 nan 0.000 0.496 39 V N 4.489 124.492 119.914 0.148 0.000 2.483 39 V HA 0.369 4.488 4.120 -0.003 0.000 0.297 39 V C 0.097 176.238 176.094 0.079 0.000 1.027 39 V CA -0.640 61.712 62.300 0.087 0.000 0.855 39 V CB 1.916 33.774 31.823 0.059 0.000 0.995 39 V HN 0.850 nan 8.190 nan 0.000 0.424 40 T N 0.284 114.867 114.554 0.048 0.000 2.929 40 T HA 0.642 4.990 4.350 -0.003 0.000 0.284 40 T C 0.840 175.581 174.700 0.068 0.000 1.014 40 T CA 0.155 62.268 62.100 0.023 0.000 1.051 40 T CB 1.554 70.482 68.868 0.100 0.000 1.028 40 T HN 2.042 nan 8.240 nan 0.000 0.485 41 G N 0.643 109.472 108.800 0.048 0.000 2.272 41 G HA2 0.020 3.978 3.960 -0.003 0.000 0.280 41 G HA3 0.020 3.978 3.960 -0.003 0.000 0.280 41 G C 0.535 175.450 174.900 0.024 0.000 1.067 41 G CA -0.064 45.083 45.100 0.079 0.000 0.902 41 G HN 1.561 nan 8.290 nan 0.000 0.500 42 A N -0.266 122.554 122.820 -0.000 0.000 2.460 42 A HA 0.623 4.941 4.320 -0.003 0.000 0.258 42 A C 2.099 179.652 177.584 -0.052 0.000 1.300 42 A CA 1.368 53.389 52.037 -0.027 0.000 0.913 42 A CB -0.167 18.832 19.000 -0.000 0.000 1.031 42 A HN 1.540 nan 8.150 nan 0.000 0.512 43 S N 0.337 116.014 115.700 -0.038 0.000 2.425 43 S HA 0.075 4.543 4.470 -0.003 0.000 0.225 43 S C 0.950 175.510 174.600 -0.066 0.000 1.024 43 S CA 0.697 58.869 58.200 -0.047 0.000 0.951 43 S CB -0.135 63.046 63.200 -0.032 0.000 0.796 43 S HN 0.688 nan 8.310 nan 0.000 0.498 44 K N -0.650 119.713 120.400 -0.061 0.000 2.152 44 K HA 0.662 4.981 4.320 -0.003 0.000 0.257 44 K C 0.876 177.436 176.600 -0.067 0.000 0.961 44 K CA -0.729 55.518 56.287 -0.066 0.000 0.816 44 K CB -0.358 32.121 32.500 -0.036 0.000 1.501 44 K HN 0.206 nan 8.250 nan 0.000 0.417 45 G N 0.982 109.753 108.800 -0.048 0.000 2.578 45 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.313 45 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.313 45 G C 0.928 175.797 174.900 -0.051 0.000 1.324 45 G CA 0.832 45.912 45.100 -0.033 0.000 0.955 45 G HN 0.654 nan 8.290 nan 0.000 0.541 46 I N 1.291 121.845 120.570 -0.027 0.000 2.194 46 I HA -0.161 4.007 4.170 -0.003 0.000 0.246 46 I C 3.150 179.236 176.117 -0.052 0.000 1.093 46 I CA 1.951 63.232 61.300 -0.032 0.000 1.355 46 I CB -0.957 37.033 38.000 -0.017 0.000 1.046 46 I HN 0.663 nan 8.210 nan 0.000 0.413 47 G N 0.764 109.537 108.800 -0.045 0.000 2.476 47 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.218 47 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.218 47 G C 1.767 176.595 174.900 -0.119 0.000 1.164 47 G CA 1.116 46.184 45.100 -0.052 0.000 0.768 47 G HN 0.311 nan 8.290 nan 0.000 0.560 48 R N 0.151 120.535 120.500 -0.194 0.000 2.083 48 R HA -0.102 4.236 4.340 -0.003 0.000 0.237 48 R C 2.533 178.466 176.300 -0.610 0.000 1.137 48 R CA 1.675 57.521 56.100 -0.424 0.000 0.951 48 R CB -0.176 29.865 30.300 -0.432 0.000 0.851 48 R HN 0.252 nan 8.270 nan 0.000 0.434 49 E N 0.405 120.401 120.200 -0.340 0.000 2.085 49 E HA -0.234 4.114 4.350 -0.003 0.000 0.194 49 E C 2.029 178.617 176.600 -0.020 0.000 0.994 49 E CA 1.496 57.793 56.400 -0.172 0.000 0.801 49 E CB -0.253 29.435 29.700 -0.019 0.000 0.743 49 E HN 0.494 nan 8.360 nan 0.000 0.453 50 M N 0.233 119.829 119.600 -0.006 0.000 2.086 50 M HA -0.154 4.324 4.480 -0.003 0.000 0.261 50 M C 2.419 178.763 176.300 0.073 0.000 1.067 50 M CA 1.610 56.949 55.300 0.066 0.000 1.116 50 M CB -0.379 32.228 32.600 0.012 0.000 1.348 50 M HN 0.087 nan 8.290 nan 0.000 0.407 51 A N 0.045 122.860 122.820 -0.009 0.000 1.883 51 A HA -0.210 4.109 4.320 -0.003 0.000 0.217 51 A C 1.853 179.542 177.584 0.175 0.000 1.186 51 A CA 1.637 53.703 52.037 0.048 0.000 0.624 51 A CB -1.145 17.850 19.000 -0.008 0.000 0.822 51 A HN 0.442 nan 8.150 nan 0.000 0.444 52 Y N 0.003 120.322 120.300 0.031 0.000 2.081 52 Y HA -0.251 4.298 4.550 -0.002 0.000 0.280 52 Y C 2.657 178.547 175.900 -0.017 0.000 1.163 52 Y CA 1.232 59.331 58.100 -0.002 0.000 1.135 52 Y CB -1.420 37.003 38.460 -0.062 0.000 0.970 52 Y HN 0.480 nan 8.280 nan 0.000 0.498 53 H N -0.363 118.829 119.070 0.203 0.000 2.387 53 H HA -0.130 4.425 4.556 -0.002 0.000 0.299 53 H C 2.348 177.740 175.328 0.105 0.000 1.099 53 H CA 1.694 57.815 56.048 0.123 0.000 1.315 53 H CB -0.433 29.371 29.762 0.070 0.000 1.380 53 H HN 0.316 nan 8.280 nan 0.000 0.513 54 L N -0.117 121.235 121.223 0.215 0.000 2.156 54 L HA -0.059 4.279 4.340 -0.003 0.000 0.208 54 L C 2.901 179.837 176.870 0.110 0.000 1.095 54 L CA 0.766 55.696 54.840 0.149 0.000 0.770 54 L CB -0.408 41.724 42.059 0.123 0.000 0.914 54 L HN 0.160 nan 8.230 nan 0.000 0.439 55 A N 0.581 123.469 122.820 0.114 0.000 1.849 55 A HA -0.267 4.051 4.320 -0.003 0.000 0.217 55 A C 2.302 179.908 177.584 0.037 0.000 1.202 55 A CA 1.984 54.058 52.037 0.062 0.000 0.629 55 A CB -0.532 18.509 19.000 0.068 0.000 0.834 55 A HN 0.319 nan 8.150 nan 0.000 0.447 56 K N -0.874 119.559 120.400 0.055 0.000 2.173 56 K HA -0.168 4.150 4.320 -0.003 0.000 0.207 56 K C 1.564 178.196 176.600 0.052 0.000 1.046 56 K CA 1.835 58.149 56.287 0.046 0.000 0.929 56 K CB -0.355 32.194 32.500 0.082 0.000 0.720 56 K HN 0.596 nan 8.250 nan 0.000 0.453 57 M N -0.450 119.196 119.600 0.076 0.000 2.494 57 M HA 0.129 4.607 4.480 -0.003 0.000 0.232 57 M C 0.637 176.952 176.300 0.024 0.000 1.137 57 M CA 0.303 55.641 55.300 0.063 0.000 1.012 57 M CB 0.774 33.440 32.600 0.110 0.000 1.567 57 M HN 0.305 nan 8.290 nan 0.000 0.486 58 G N 1.493 110.292 108.800 -0.001 0.000 2.198 58 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.257 58 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.257 58 G C 0.090 174.945 174.900 -0.074 0.000 1.042 58 G CA 0.143 45.215 45.100 -0.047 0.000 0.791 58 G HN 0.695 nan 8.290 nan 0.000 0.502 59 A N 0.068 122.870 122.820 -0.029 0.000 2.304 59 A HA 0.678 4.996 4.320 -0.003 0.000 0.271 59 A C 0.466 178.012 177.584 -0.064 0.000 1.091 59 A CA -0.502 51.531 52.037 -0.006 0.000 0.812 59 A CB 0.396 19.435 19.000 0.066 0.000 1.056 59 A HN 0.473 nan 8.150 nan 0.000 0.489 60 H N 0.196 119.295 119.070 0.048 0.000 2.646 60 H HA 0.410 4.964 4.556 -0.003 0.000 0.325 60 H C -0.122 175.247 175.328 0.070 0.000 1.075 60 H CA 0.350 56.431 56.048 0.055 0.000 1.421 60 H CB 1.129 30.925 29.762 0.057 0.000 1.461 60 H HN 0.565 nan 8.280 nan 0.000 0.525 61 V N 0.927 120.951 119.914 0.182 0.000 2.789 61 V HA 0.609 4.727 4.120 -0.003 0.000 0.311 61 V C -0.467 175.744 176.094 0.196 0.000 1.073 61 V CA -0.870 61.527 62.300 0.161 0.000 0.921 61 V CB 1.978 33.877 31.823 0.126 0.000 1.009 61 V HN 0.393 nan 8.190 nan 0.000 0.426 62 V N 4.415 124.448 119.914 0.198 0.000 2.482 62 V HA 0.637 4.755 4.120 -0.003 0.000 0.295 62 V C -0.056 176.205 176.094 0.279 0.000 1.026 62 V CA -0.327 62.123 62.300 0.250 0.000 0.856 62 V CB 1.646 33.584 31.823 0.191 0.000 1.001 62 V HN 1.142 nan 8.190 nan 0.000 0.424 63 V N 1.670 121.750 119.914 0.276 0.000 2.547 63 V HA 0.938 5.056 4.120 -0.003 0.000 0.299 63 V C -0.212 176.001 176.094 0.199 0.000 1.040 63 V CA -0.176 62.250 62.300 0.211 0.000 0.913 63 V CB 1.731 33.645 31.823 0.151 0.000 0.992 63 V HN 0.826 nan 8.190 nan 0.000 0.449 64 T N 2.012 116.589 114.554 0.038 0.000 2.901 64 T HA 0.942 5.291 4.350 -0.003 0.000 0.293 64 T C -0.487 174.163 174.700 -0.082 0.000 1.084 64 T CA 0.351 62.391 62.100 -0.100 0.000 1.008 64 T CB 1.646 70.126 68.868 -0.646 0.000 1.170 64 T HN 2.379 nan 8.240 nan 0.000 0.509 65 A N 1.815 124.594 122.820 -0.069 0.000 2.395 65 A HA 0.445 4.764 4.320 -0.003 0.000 0.297 65 A C 0.261 177.804 177.584 -0.068 0.000 0.966 65 A CA -0.431 51.569 52.037 -0.063 0.000 0.570 65 A CB 0.060 19.044 19.000 -0.026 0.000 1.447 65 A HN 0.773 nan 8.150 nan 0.000 0.511 66 R N 0.222 120.678 120.500 -0.074 0.000 2.100 66 R HA 0.137 4.476 4.340 -0.003 0.000 0.220 66 R C 0.256 176.525 176.300 -0.052 0.000 1.091 66 R CA 1.245 57.289 56.100 -0.093 0.000 0.986 66 R CB -0.050 30.196 30.300 -0.090 0.000 0.888 66 R HN 0.563 nan 8.270 nan 0.000 0.444 67 S N 2.056 117.735 115.700 -0.034 0.000 2.498 67 S HA 0.073 4.541 4.470 -0.003 0.000 0.314 67 S C 0.663 175.246 174.600 -0.028 0.000 1.141 67 S CA -0.125 58.057 58.200 -0.030 0.000 1.087 67 S CB 1.214 64.394 63.200 -0.033 0.000 1.178 67 S HN 0.189 nan 8.310 nan 0.000 0.533 68 K N 3.081 123.479 120.400 -0.003 0.000 2.059 68 K HA -0.245 4.073 4.320 -0.003 0.000 0.212 68 K C 2.159 178.680 176.600 -0.132 0.000 1.050 68 K CA 1.836 58.130 56.287 0.011 0.000 0.927 68 K CB -0.050 32.498 32.500 0.080 0.000 0.714 68 K HN 0.739 nan 8.250 nan 0.000 0.447 69 E N -0.380 119.770 120.200 -0.084 0.000 2.051 69 E HA -0.189 4.159 4.350 -0.003 0.000 0.192 69 E C 1.728 178.257 176.600 -0.117 0.000 0.991 69 E CA 1.932 58.275 56.400 -0.095 0.000 0.799 69 E CB -0.112 29.558 29.700 -0.050 0.000 0.748 69 E HN 0.516 nan 8.360 nan 0.000 0.449 70 T N -0.552 113.947 114.554 -0.092 0.000 2.857 70 T HA -0.061 4.287 4.350 -0.003 0.000 0.266 70 T C 2.144 176.778 174.700 -0.110 0.000 1.048 70 T CA 0.829 62.882 62.100 -0.079 0.000 1.139 70 T CB -0.449 68.388 68.868 -0.052 0.000 0.874 70 T HN 0.142 nan 8.240 nan 0.000 0.455 71 L N 0.625 121.757 121.223 -0.152 0.000 2.079 71 L HA -0.161 4.177 4.340 -0.003 0.000 0.210 71 L C 3.212 179.868 176.870 -0.357 0.000 1.081 71 L CA 1.650 56.377 54.840 -0.190 0.000 0.752 71 L CB -0.586 41.398 42.059 -0.125 0.000 0.896 71 L HN 0.347 nan 8.230 nan 0.000 0.433 72 Q N -0.293 119.180 119.800 -0.545 0.000 2.050 72 Q HA -0.218 4.121 4.340 -0.003 0.000 0.202 72 Q C 2.273 178.176 176.000 -0.162 0.000 0.980 72 Q CA 1.536 57.050 55.803 -0.482 0.000 0.840 72 Q CB 0.018 28.526 28.738 -0.384 0.000 0.898 72 Q HN 0.399 nan 8.270 nan 0.000 0.424 73 K N -0.053 120.287 120.400 -0.101 0.000 2.063 73 K HA -0.152 4.167 4.320 -0.003 0.000 0.208 73 K C 2.122 178.761 176.600 0.065 0.000 1.048 73 K CA 1.380 57.659 56.287 -0.012 0.000 0.928 73 K CB -0.320 32.173 32.500 -0.012 0.000 0.713 73 K HN 0.079 nan 8.250 nan 0.000 0.442 74 V N 1.507 121.458 119.914 0.062 0.000 2.220 74 V HA -0.264 3.854 4.120 -0.003 0.000 0.246 74 V C 2.465 178.688 176.094 0.214 0.000 1.049 74 V CA 1.768 64.176 62.300 0.179 0.000 1.003 74 V CB -0.501 31.358 31.823 0.061 0.000 0.634 74 V HN 0.063 nan 8.190 nan 0.000 0.444 75 V N -0.255 119.729 119.914 0.116 0.000 2.317 75 V HA -0.324 3.795 4.120 -0.003 0.000 0.251 75 V C 2.592 178.746 176.094 0.099 0.000 1.065 75 V CA 2.437 64.812 62.300 0.124 0.000 1.049 75 V CB -0.938 30.978 31.823 0.154 0.000 0.651 75 V HN 0.549 nan 8.190 nan 0.000 0.450 76 S N -1.657 114.090 115.700 0.079 0.000 2.359 76 S HA -0.291 4.177 4.470 -0.003 0.000 0.223 76 S C 2.003 176.639 174.600 0.059 0.000 1.039 76 S CA 1.877 60.112 58.200 0.059 0.000 1.042 76 S CB -0.522 62.709 63.200 0.052 0.000 0.915 76 S HN 0.713 nan 8.310 nan 0.000 0.439 77 H N -0.427 118.634 119.070 -0.015 0.000 2.389 77 H HA -0.067 4.487 4.556 -0.003 0.000 0.299 77 H C 2.255 177.523 175.328 -0.101 0.000 1.081 77 H CA 1.456 57.435 56.048 -0.115 0.000 1.345 77 H CB -0.234 29.364 29.762 -0.274 0.000 1.393 77 H HN 0.405 nan 8.280 nan 0.000 0.520 78 C N 0.527 119.888 119.300 0.103 0.000 2.410 78 C HA -0.114 4.344 4.460 -0.003 0.000 0.281 78 C C 2.897 177.873 174.990 -0.022 0.000 1.318 78 C CA 0.551 59.616 59.018 0.079 0.000 1.776 78 C CB -1.036 26.793 27.740 0.147 0.000 1.942 78 C HN 0.448 nan 8.230 nan 0.000 0.508 79 L N -0.083 121.114 121.223 -0.042 0.000 2.168 79 L HA -0.020 4.318 4.340 -0.003 0.000 0.203 79 L C 2.438 179.247 176.870 -0.102 0.000 1.078 79 L CA 1.249 56.052 54.840 -0.061 0.000 0.780 79 L CB -0.570 41.465 42.059 -0.041 0.000 0.939 79 L HN 0.243 nan 8.230 nan 0.000 0.451 80 E N 0.261 120.370 120.200 -0.152 0.000 2.338 80 E HA -0.138 4.210 4.350 -0.003 0.000 0.197 80 E C 2.029 178.493 176.600 -0.227 0.000 1.007 80 E CA 0.760 57.045 56.400 -0.191 0.000 0.849 80 E CB 0.039 29.597 29.700 -0.237 0.000 0.774 80 E HN 0.436 nan 8.360 nan 0.000 0.506 81 L N -0.992 120.080 121.223 -0.251 0.000 2.509 81 L HA 0.168 4.506 4.340 -0.003 0.000 0.222 81 L C 1.208 178.013 176.870 -0.109 0.000 1.123 81 L CA 0.420 55.137 54.840 -0.205 0.000 0.856 81 L CB 0.277 42.207 42.059 -0.215 0.000 0.985 81 L HN 0.300 nan 8.230 nan 0.000 0.456 82 G N -0.079 108.665 108.800 -0.092 0.000 2.145 82 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.145 82 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.145 82 G C 0.223 175.084 174.900 -0.065 0.000 1.017 82 G CA -0.284 44.775 45.100 -0.069 0.000 0.682 82 G HN 0.364 nan 8.290 nan 0.000 0.504 83 A N 0.329 123.111 122.820 -0.063 0.000 2.492 83 A HA 0.768 5.087 4.320 -0.003 0.000 0.254 83 A C 1.798 179.308 177.584 -0.124 0.000 1.091 83 A CA 1.033 53.027 52.037 -0.071 0.000 0.768 83 A CB 0.482 19.461 19.000 -0.035 0.000 1.028 83 A HN 1.844 nan 8.150 nan 0.000 0.498 84 A N 2.555 125.242 122.820 -0.222 0.000 1.986 84 A HA 0.187 4.505 4.320 -0.003 0.000 0.220 84 A C 1.188 178.625 177.584 -0.245 0.000 1.171 84 A CA 1.947 53.773 52.037 -0.351 0.000 0.640 84 A CB -0.574 17.941 19.000 -0.809 0.000 0.811 84 A HN 2.305 nan 8.150 nan 0.000 0.451 85 S N -3.645 111.956 115.700 -0.165 0.000 2.604 85 S HA 0.598 5.067 4.470 -0.003 0.000 0.296 85 S C -0.942 173.615 174.600 -0.073 0.000 1.097 85 S CA -0.114 58.060 58.200 -0.042 0.000 0.883 85 S CB 0.672 63.985 63.200 0.189 0.000 1.081 85 S HN 1.697 nan 8.310 nan 0.000 0.448 86 A N 3.163 125.839 122.820 -0.240 0.000 2.359 86 A HA 0.856 5.175 4.320 -0.003 0.000 0.303 86 A C -0.857 176.515 177.584 -0.353 0.000 1.066 86 A CA -0.628 51.312 52.037 -0.163 0.000 0.730 86 A CB 0.979 19.967 19.000 -0.021 0.000 1.211 86 A HN 0.885 nan 8.150 nan 0.000 0.439 87 H N 0.764 119.925 119.070 0.151 0.000 2.865 87 H HA 0.560 5.114 4.556 -0.003 0.000 0.372 87 H C -1.425 174.041 175.328 0.229 0.000 1.173 87 H CA -0.171 55.965 56.048 0.146 0.000 1.147 87 H CB 2.046 31.840 29.762 0.053 0.000 1.805 87 H HN 0.793 nan 8.280 nan 0.000 0.553 88 Y N -0.627 119.814 120.300 0.235 0.000 2.524 88 Y HA 0.739 5.287 4.550 -0.003 0.000 0.344 88 Y C -1.177 174.849 175.900 0.210 0.000 1.012 88 Y CA -1.139 57.078 58.100 0.193 0.000 1.068 88 Y CB 1.518 40.053 38.460 0.126 0.000 1.249 88 Y HN 0.387 nan 8.280 nan 0.000 0.468 89 I N 3.163 123.873 120.570 0.234 0.000 2.500 89 I HA 0.608 4.776 4.170 -0.003 0.000 0.286 89 I C -0.622 175.666 176.117 0.284 0.000 1.063 89 I CA -1.113 60.306 61.300 0.198 0.000 1.062 89 I CB 1.902 40.124 38.000 0.369 0.000 1.223 89 I HN 0.953 nan 8.210 nan 0.000 0.435 90 A N 4.585 127.548 122.820 0.237 0.000 2.327 90 A HA 0.955 5.273 4.320 -0.003 0.000 0.283 90 A C 0.210 177.715 177.584 -0.132 0.000 1.127 90 A CA -0.007 52.097 52.037 0.113 0.000 0.810 90 A CB 0.954 20.024 19.000 0.117 0.000 1.066 90 A HN 0.953 nan 8.150 nan 0.000 0.492 91 G N -0.802 107.734 108.800 -0.440 0.000 2.316 91 G HA2 0.487 4.446 3.960 -0.003 0.000 0.296 91 G HA3 0.487 4.446 3.960 -0.003 0.000 0.296 91 G C -0.825 173.560 174.900 -0.858 0.000 1.399 91 G CA 0.153 44.523 45.100 -1.217 0.000 0.833 91 G HN 1.180 nan 8.290 nan 0.000 0.565 92 T N 0.576 114.677 114.554 -0.756 0.000 2.779 92 T HA 0.444 4.793 4.350 -0.003 0.000 0.280 92 T C 1.416 176.061 174.700 -0.093 0.000 0.987 92 T CA -0.613 61.310 62.100 -0.294 0.000 0.966 92 T CB 0.764 69.526 68.868 -0.178 0.000 0.933 92 T HN 0.357 nan 8.240 nan 0.000 0.442 93 M N 3.237 122.823 119.600 -0.024 0.000 2.700 93 M HA 0.067 4.546 4.480 -0.003 0.000 0.249 93 M C 1.617 177.976 176.300 0.098 0.000 1.082 93 M CA 0.767 56.102 55.300 0.057 0.000 1.077 93 M CB -1.007 31.519 32.600 -0.124 0.000 1.477 93 M HN 0.758 nan 8.290 nan 0.000 0.529 94 E N 0.219 120.454 120.200 0.059 0.000 2.204 94 E HA -0.139 4.209 4.350 -0.003 0.000 0.195 94 E C 0.412 177.052 176.600 0.066 0.000 0.990 94 E CA 0.609 57.045 56.400 0.059 0.000 0.821 94 E CB 0.122 29.839 29.700 0.029 0.000 0.750 94 E HN 0.315 nan 8.360 nan 0.000 0.477 95 D N -0.099 120.351 120.400 0.084 0.000 2.427 95 D HA 0.041 4.679 4.640 -0.003 0.000 0.226 95 D C 0.872 177.266 176.300 0.156 0.000 1.076 95 D CA -0.196 53.868 54.000 0.106 0.000 0.849 95 D CB 0.791 41.648 40.800 0.096 0.000 1.052 95 D HN -0.130 nan 8.370 nan 0.000 0.515 96 M N 2.049 121.711 119.600 0.104 0.000 2.374 96 M HA -0.082 4.397 4.480 -0.003 0.000 0.264 96 M C 1.555 177.903 176.300 0.080 0.000 1.067 96 M CA 0.859 56.210 55.300 0.086 0.000 1.103 96 M CB -1.100 31.530 32.600 0.051 0.000 1.402 96 M HN 0.282 nan 8.290 nan 0.000 0.444 97 T N 0.738 115.348 114.554 0.095 0.000 2.777 97 T HA -0.109 4.240 4.350 -0.003 0.000 0.266 97 T C 1.534 176.299 174.700 0.108 0.000 1.040 97 T CA 1.029 63.177 62.100 0.081 0.000 1.141 97 T CB -0.456 68.460 68.868 0.079 0.000 0.868 97 T HN 0.324 nan 8.240 nan 0.000 0.444 98 F N 2.687 122.654 119.950 0.028 0.000 2.075 98 F HA 0.006 4.532 4.527 -0.002 0.000 0.297 98 F C 2.486 178.331 175.800 0.074 0.000 1.113 98 F CA 1.009 59.032 58.000 0.038 0.000 1.218 98 F CB -0.931 38.075 39.000 0.009 0.000 0.984 98 F HN 0.142 nan 8.300 nan 0.000 0.472 99 A N 0.189 122.960 122.820 -0.082 0.000 1.884 99 A HA -0.330 3.988 4.320 -0.003 0.000 0.219 99 A C 2.301 179.822 177.584 -0.106 0.000 1.197 99 A CA 2.184 54.134 52.037 -0.144 0.000 0.637 99 A CB -1.333 17.688 19.000 0.035 0.000 0.827 99 A HN 0.642 nan 8.150 nan 0.000 0.450 100 E N -0.644 119.524 120.200 -0.052 0.000 2.077 100 E HA -0.266 4.083 4.350 -0.003 0.000 0.193 100 E C 2.196 178.744 176.600 -0.086 0.000 0.989 100 E CA 1.470 57.844 56.400 -0.042 0.000 0.800 100 E CB -0.170 29.522 29.700 -0.014 0.000 0.746 100 E HN 0.779 nan 8.360 nan 0.000 0.452 101 Q N -0.502 119.235 119.800 -0.105 0.000 2.167 101 Q HA -0.144 4.194 4.340 -0.003 0.000 0.202 101 Q C 1.972 177.864 176.000 -0.181 0.000 0.970 101 Q CA 1.301 57.036 55.803 -0.112 0.000 0.855 101 Q CB -0.229 28.479 28.738 -0.050 0.000 0.911 101 Q HN 0.343 nan 8.270 nan 0.000 0.438 102 F N 0.768 120.436 119.950 -0.470 0.000 2.069 102 F HA -0.254 4.270 4.527 -0.005 0.000 0.298 102 F C 1.860 177.507 175.800 -0.254 0.000 1.113 102 F CA 1.346 59.057 58.000 -0.482 0.000 1.214 102 F CB -0.499 38.027 39.000 -0.791 0.000 0.978 102 F HN -0.194 nan 8.300 nan 0.000 0.474 103 V N 0.941 120.540 119.914 -0.526 0.000 2.392 103 V HA -0.310 3.809 4.120 -0.003 0.000 0.249 103 V C 2.821 178.680 176.094 -0.392 0.000 1.059 103 V CA 1.805 63.787 62.300 -0.530 0.000 1.051 103 V CB -1.770 29.931 31.823 -0.204 0.000 0.658 103 V HN 0.560 nan 8.190 nan 0.000 0.455 104 A N -0.682 121.977 122.820 -0.269 0.000 1.902 104 A HA -0.271 4.048 4.320 -0.003 0.000 0.217 104 A C 2.194 179.647 177.584 -0.217 0.000 1.181 104 A CA 1.866 53.787 52.037 -0.194 0.000 0.623 104 A CB -0.429 18.493 19.000 -0.131 0.000 0.818 104 A HN 0.628 nan 8.150 nan 0.000 0.443 105 Q N -0.793 118.854 119.800 -0.255 0.000 2.172 105 Q HA 0.011 4.349 4.340 -0.003 0.000 0.200 105 Q C 2.347 178.177 176.000 -0.283 0.000 0.964 105 Q CA 1.116 56.785 55.803 -0.223 0.000 0.855 105 Q CB -0.303 28.335 28.738 -0.166 0.000 0.918 105 Q HN 0.678 nan 8.270 nan 0.000 0.444 106 A N 0.901 123.459 122.820 -0.437 0.000 1.929 106 A HA -0.029 4.289 4.320 -0.003 0.000 0.216 106 A C 2.274 179.694 177.584 -0.273 0.000 1.176 106 A CA 1.334 53.126 52.037 -0.408 0.000 0.628 106 A CB -1.027 17.562 19.000 -0.684 0.000 0.816 106 A HN 0.447 nan 8.150 nan 0.000 0.444 107 G N 0.162 108.804 108.800 -0.262 0.000 2.446 107 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.217 107 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.217 107 G C 1.670 176.476 174.900 -0.157 0.000 1.168 107 G CA 1.152 46.144 45.100 -0.181 0.000 0.771 107 G HN 0.573 nan 8.290 nan 0.000 0.551 108 K N -0.399 119.903 120.400 -0.165 0.000 2.103 108 K HA 0.085 4.403 4.320 -0.003 0.000 0.204 108 K C 2.399 178.903 176.600 -0.161 0.000 1.052 108 K CA 0.453 56.654 56.287 -0.142 0.000 0.945 108 K CB -0.265 32.158 32.500 -0.130 0.000 0.722 108 K HN 0.161 nan 8.250 nan 0.000 0.443 109 L N 0.699 121.796 121.223 -0.211 0.000 2.127 109 L HA -0.122 4.217 4.340 -0.003 0.000 0.211 109 L C 2.166 178.929 176.870 -0.177 0.000 1.089 109 L CA 1.722 56.389 54.840 -0.289 0.000 0.757 109 L CB -0.245 41.550 42.059 -0.440 0.000 0.899 109 L HN 0.215 nan 8.230 nan 0.000 0.434 110 M N -2.763 116.754 119.600 -0.138 0.000 2.379 110 M HA 0.289 4.768 4.480 -0.003 0.000 0.265 110 M C 1.246 177.436 176.300 -0.183 0.000 1.095 110 M CA 0.689 55.904 55.300 -0.142 0.000 1.075 110 M CB 0.704 33.241 32.600 -0.105 0.000 1.443 110 M HN 0.269 nan 8.290 nan 0.000 0.519 111 G N 1.363 110.079 108.800 -0.139 0.000 2.132 111 G HA2 -0.024 3.934 3.960 -0.003 0.000 0.228 111 G HA3 -0.024 3.934 3.960 -0.003 0.000 0.228 111 G C 0.251 175.087 174.900 -0.105 0.000 1.000 111 G CA -0.014 45.014 45.100 -0.118 0.000 0.693 111 G HN 0.846 nan 8.290 nan 0.000 0.515 112 G N -1.827 106.910 108.800 -0.105 0.000 2.362 112 G HA2 0.540 4.498 3.960 -0.003 0.000 0.288 112 G HA3 0.540 4.498 3.960 -0.003 0.000 0.288 112 G C -1.832 173.022 174.900 -0.077 0.000 1.305 112 G CA 0.015 45.065 45.100 -0.083 0.000 0.910 112 G HN 1.596 nan 8.290 nan 0.000 0.518 113 L N 0.012 121.203 121.223 -0.054 0.000 2.526 113 L HA 0.711 5.050 4.340 -0.003 0.000 0.263 113 L C -0.324 176.537 176.870 -0.015 0.000 0.943 113 L CA -0.503 54.315 54.840 -0.037 0.000 0.859 113 L CB 2.116 44.147 42.059 -0.047 0.000 1.313 113 L HN 0.655 nan 8.230 nan 0.000 0.406 114 D N 3.367 123.770 120.400 0.005 0.000 2.470 114 D HA 0.204 4.842 4.640 -0.003 0.000 0.238 114 D C -0.027 176.287 176.300 0.023 0.000 1.054 114 D CA 0.602 54.612 54.000 0.017 0.000 0.896 114 D CB 0.971 41.790 40.800 0.031 0.000 1.118 114 D HN 0.425 nan 8.370 nan 0.000 0.497 115 M N 1.258 120.874 119.600 0.027 0.000 2.324 115 M HA 0.330 4.809 4.480 -0.003 0.000 0.288 115 M C -2.183 174.131 176.300 0.023 0.000 1.097 115 M CA -0.823 54.493 55.300 0.027 0.000 0.928 115 M CB 2.764 35.384 32.600 0.033 0.000 1.648 115 M HN -0.172 nan 8.290 nan 0.000 0.460 116 L N 6.858 128.090 121.223 0.015 0.000 2.301 116 L HA 0.591 4.929 4.340 -0.003 0.000 0.278 116 L C -1.629 175.229 176.870 -0.020 0.000 1.022 116 L CA -0.060 54.787 54.840 0.011 0.000 0.854 116 L CB 0.920 42.989 42.059 0.017 0.000 1.226 116 L HN 0.685 nan 8.230 nan 0.000 0.429 117 I N 6.326 126.887 120.570 -0.014 0.000 2.297 117 I HA 0.246 4.414 4.170 -0.003 0.000 0.291 117 I C -0.569 175.491 176.117 -0.095 0.000 1.033 117 I CA -0.320 60.951 61.300 -0.050 0.000 1.253 117 I CB 0.780 38.767 38.000 -0.021 0.000 1.396 117 I HN 0.458 nan 8.210 nan 0.000 0.476 118 L N 7.083 128.180 121.223 -0.210 0.000 2.255 118 L HA 0.375 4.713 4.340 -0.003 0.000 0.289 118 L C 0.940 177.620 176.870 -0.316 0.000 1.046 118 L CA -0.032 54.533 54.840 -0.458 0.000 0.816 118 L CB 0.553 42.060 42.059 -0.920 0.000 1.197 118 L HN 0.666 nan 8.230 nan 0.000 0.427 119 N N 1.248 119.848 118.700 -0.167 0.000 2.272 119 N HA -0.042 4.696 4.740 -0.003 0.000 0.228 119 N C 0.345 175.897 175.510 0.070 0.000 1.206 119 N CA -0.251 52.797 53.050 -0.004 0.000 0.855 119 N CB 0.573 39.064 38.487 0.007 0.000 1.248 119 N HN 0.802 nan 8.380 nan 0.000 0.476 120 H N 1.429 120.556 119.070 0.095 0.000 2.871 120 H HA 0.407 4.962 4.556 -0.002 0.000 0.355 120 H C 0.489 175.954 175.328 0.227 0.000 1.092 120 H CA -0.055 56.072 56.048 0.133 0.000 1.420 120 H CB 0.443 30.258 29.762 0.088 0.000 1.400 120 H HN 0.155 nan 8.280 nan 0.000 0.604 121 I N -1.228 119.471 120.570 0.216 0.000 2.865 121 I HA 0.435 4.603 4.170 -0.003 0.000 0.302 121 I C -0.163 176.079 176.117 0.208 0.000 1.140 121 I CA -1.305 60.097 61.300 0.171 0.000 1.021 121 I CB 2.380 40.484 38.000 0.174 0.000 1.233 121 I HN 0.656 nan 8.210 nan 0.000 0.427 122 T N 1.954 116.622 114.554 0.190 0.000 2.900 122 T HA 0.148 4.496 4.350 -0.003 0.000 0.307 122 T C 0.266 175.076 174.700 0.184 0.000 1.065 122 T CA -0.057 62.150 62.100 0.178 0.000 1.105 122 T CB -0.062 68.904 68.868 0.162 0.000 0.979 122 T HN 0.638 nan 8.240 nan 0.000 0.544 123 N N 2.604 121.393 118.700 0.149 0.000 2.411 123 N HA 0.185 4.924 4.740 -0.003 0.000 0.265 123 N C -0.183 175.422 175.510 0.159 0.000 1.266 123 N CA 0.410 53.533 53.050 0.121 0.000 0.889 123 N CB 0.548 39.081 38.487 0.078 0.000 1.069 123 N HN 0.651 nan 8.380 nan 0.000 0.476 124 T N -0.648 113.983 114.554 0.128 0.000 2.923 124 T HA 0.713 5.061 4.350 -0.003 0.000 0.311 124 T C -0.774 173.931 174.700 0.007 0.000 1.183 124 T CA -0.682 61.492 62.100 0.122 0.000 1.020 124 T CB 0.689 69.733 68.868 0.293 0.000 1.165 124 T HN 0.435 nan 8.240 nan 0.000 0.482 125 S N 2.870 118.545 115.700 -0.041 0.000 2.732 125 S HA 0.715 5.184 4.470 -0.003 0.000 0.293 125 S C -0.937 173.634 174.600 -0.049 0.000 1.159 125 S CA -1.106 57.062 58.200 -0.052 0.000 0.847 125 S CB 0.845 64.019 63.200 -0.043 0.000 1.169 125 S HN 0.786 nan 8.310 nan 0.000 0.501 126 L N 2.408 123.608 121.223 -0.039 0.000 2.342 126 L HA 0.458 4.796 4.340 -0.003 0.000 0.285 126 L C -0.428 176.444 176.870 0.003 0.000 1.095 126 L CA -0.196 54.632 54.840 -0.020 0.000 0.843 126 L CB -0.333 41.715 42.059 -0.019 0.000 1.201 126 L HN 0.554 nan 8.230 nan 0.000 0.445 127 N N 3.793 122.504 118.700 0.018 0.000 2.357 127 N HA 0.506 5.244 4.740 -0.003 0.000 0.284 127 N C -0.719 174.802 175.510 0.018 0.000 1.236 127 N CA -0.732 52.337 53.050 0.033 0.000 0.774 127 N CB 2.388 40.900 38.487 0.041 0.000 1.534 127 N HN 0.291 nan 8.380 nan 0.000 0.478 128 L N 0.693 121.886 121.223 -0.051 0.000 2.452 128 L HA 0.235 4.573 4.340 -0.003 0.000 0.267 128 L C 0.324 177.053 176.870 -0.236 0.000 1.188 128 L CA -0.441 54.288 54.840 -0.185 0.000 0.821 128 L CB 0.233 42.058 42.059 -0.390 0.000 1.102 128 L HN 0.499 nan 8.230 nan 0.000 0.470 129 F N 2.971 122.778 119.950 -0.240 0.000 2.494 129 F HA 0.094 4.620 4.527 -0.001 0.000 0.351 129 F C 0.546 176.226 175.800 -0.201 0.000 1.205 129 F CA -0.286 57.629 58.000 -0.141 0.000 1.125 129 F CB -0.418 38.550 39.000 -0.052 0.000 1.268 129 F HN 0.304 nan 8.300 nan 0.000 0.593 130 H N 5.407 124.213 119.070 -0.440 0.000 2.588 130 H HA 0.111 4.666 4.556 -0.002 0.000 0.223 130 H C 0.192 175.124 175.328 -0.661 0.000 1.804 130 H CA 0.350 56.142 56.048 -0.427 0.000 1.269 130 H CB -0.596 29.044 29.762 -0.204 0.000 1.670 130 H HN 0.743 nan 8.280 nan 0.000 0.539 131 D N -0.830 118.845 120.400 -1.208 0.000 2.720 131 D HA -0.243 4.395 4.640 -0.003 0.000 0.229 131 D C -0.457 175.573 176.300 -0.450 0.000 1.198 131 D CA 0.448 53.880 54.000 -0.947 0.000 0.639 131 D CB -1.371 39.240 40.800 -0.315 0.000 1.003 131 D HN 0.244 nan 8.370 nan 0.000 0.411 132 D N -0.215 119.941 120.400 -0.408 0.000 2.619 132 D HA 0.203 4.842 4.640 -0.003 0.000 0.224 132 D C 1.353 177.810 176.300 0.261 0.000 1.133 132 D CA -0.434 53.593 54.000 0.045 0.000 1.017 132 D CB -0.315 40.573 40.800 0.146 0.000 1.077 132 D HN 0.542 nan 8.370 nan 0.000 0.503 133 I N 1.076 121.729 120.570 0.138 0.000 2.361 133 I HA -0.268 3.900 4.170 -0.003 0.000 0.251 133 I C 1.938 178.116 176.117 0.101 0.000 1.133 133 I CA 0.683 62.057 61.300 0.124 0.000 1.413 133 I CB -0.142 37.843 38.000 -0.024 0.000 1.073 133 I HN 0.373 nan 8.210 nan 0.000 0.424 134 H N -0.393 118.761 119.070 0.140 0.000 2.357 134 H HA -0.172 4.382 4.556 -0.003 0.000 0.301 134 H C 2.158 177.575 175.328 0.149 0.000 1.082 134 H CA 1.503 57.622 56.048 0.118 0.000 1.342 134 H CB -0.490 29.332 29.762 0.100 0.000 1.389 134 H HN 0.458 nan 8.280 nan 0.000 0.511 135 H N 0.649 119.854 119.070 0.226 0.000 2.495 135 H HA -0.022 4.533 4.556 -0.002 0.000 0.287 135 H C 1.891 177.311 175.328 0.153 0.000 1.033 135 H CA 0.741 56.892 56.048 0.173 0.000 1.307 135 H CB 0.425 30.286 29.762 0.165 0.000 1.401 135 H HN 0.059 nan 8.280 nan 0.000 0.555 136 V N 0.987 120.938 119.914 0.061 0.000 2.379 136 V HA -0.170 3.948 4.120 -0.003 0.000 0.245 136 V C 2.792 178.858 176.094 -0.047 0.000 1.044 136 V CA 1.723 63.997 62.300 -0.044 0.000 1.036 136 V CB -0.537 31.297 31.823 0.019 0.000 0.664 136 V HN 0.328 nan 8.190 nan 0.000 0.453 137 R N 0.141 120.661 120.500 0.033 0.000 2.075 137 R HA -0.152 4.187 4.340 -0.003 0.000 0.232 137 R C 2.482 178.805 176.300 0.038 0.000 1.126 137 R CA 1.628 57.756 56.100 0.046 0.000 0.963 137 R CB -0.202 30.157 30.300 0.098 0.000 0.858 137 R HN 0.410 nan 8.270 nan 0.000 0.435 138 K N -0.116 120.312 120.400 0.047 0.000 2.097 138 K HA -0.090 4.228 4.320 -0.003 0.000 0.206 138 K C 1.964 178.569 176.600 0.008 0.000 1.049 138 K CA 1.669 57.984 56.287 0.047 0.000 0.933 138 K CB 0.019 32.572 32.500 0.088 0.000 0.717 138 K HN 0.071 nan 8.250 nan 0.000 0.442 139 S N 0.708 116.353 115.700 -0.093 0.000 2.370 139 S HA -0.122 4.346 4.470 -0.003 0.000 0.226 139 S C 1.848 176.420 174.600 -0.046 0.000 1.033 139 S CA 1.295 59.427 58.200 -0.113 0.000 1.011 139 S CB -0.086 62.958 63.200 -0.261 0.000 0.852 139 S HN 0.301 nan 8.310 nan 0.000 0.457 140 M N 1.038 120.623 119.600 -0.025 0.000 2.254 140 M HA 0.027 4.505 4.480 -0.003 0.000 0.265 140 M C 1.964 178.324 176.300 0.101 0.000 1.066 140 M CA 1.111 56.438 55.300 0.045 0.000 1.123 140 M CB -1.161 31.459 32.600 0.033 0.000 1.388 140 M HN 0.225 nan 8.290 nan 0.000 0.425 141 E N 0.269 120.510 120.200 0.067 0.000 2.015 141 E HA -0.088 4.261 4.350 -0.003 0.000 0.191 141 E C 2.331 178.987 176.600 0.092 0.000 0.991 141 E CA 1.185 57.627 56.400 0.071 0.000 0.802 141 E CB -0.567 29.172 29.700 0.066 0.000 0.759 141 E HN 0.292 nan 8.360 nan 0.000 0.447 142 V N 2.643 122.622 119.914 0.107 0.000 2.244 142 V HA -0.232 3.886 4.120 -0.003 0.000 0.244 142 V C 1.802 177.990 176.094 0.156 0.000 1.042 142 V CA 1.953 64.365 62.300 0.186 0.000 1.006 142 V CB -0.646 31.285 31.823 0.180 0.000 0.641 142 V HN 0.170 nan 8.190 nan 0.000 0.446 143 N N -0.976 117.720 118.700 -0.006 0.000 2.409 143 N HA -0.035 4.703 4.740 -0.003 0.000 0.179 143 N C 1.286 176.504 175.510 -0.487 0.000 1.032 143 N CA 1.200 54.097 53.050 -0.254 0.000 0.898 143 N CB -0.039 38.314 38.487 -0.223 0.000 0.971 143 N HN 0.625 nan 8.380 nan 0.000 0.441 144 F N -0.332 119.415 119.950 -0.338 0.000 2.268 144 F HA 0.299 4.819 4.527 -0.012 0.000 0.262 144 F C 1.599 177.337 175.800 -0.104 0.000 0.910 144 F CA -0.214 57.611 58.000 -0.292 0.000 1.142 144 F CB -0.547 38.328 39.000 -0.208 0.000 1.229 144 F HN -0.237 nan 8.300 nan 0.000 0.781 145 L N 1.419 122.413 121.223 -0.382 0.000 2.043 145 L HA -0.203 4.135 4.340 -0.003 0.000 0.212 145 L C 2.795 179.540 176.870 -0.208 0.000 1.075 145 L CA 2.389 56.956 54.840 -0.456 0.000 0.752 145 L CB -0.936 41.046 42.059 -0.129 0.000 0.891 145 L HN 0.493 nan 8.230 nan 0.000 0.432 146 S N -2.231 113.490 115.700 0.035 0.000 2.423 146 S HA -0.209 4.259 4.470 -0.003 0.000 0.231 146 S C 2.031 176.791 174.600 0.267 0.000 1.014 146 S CA 0.786 59.093 58.200 0.179 0.000 0.965 146 S CB -0.796 62.591 63.200 0.312 0.000 0.785 146 S HN 0.352 nan 8.310 nan 0.000 0.495 147 Y N 2.065 122.377 120.300 0.020 0.000 2.181 147 Y HA 0.016 4.562 4.550 -0.007 0.000 0.288 147 Y C 2.778 178.770 175.900 0.153 0.000 1.146 147 Y CA 0.123 58.291 58.100 0.115 0.000 1.164 147 Y CB -1.029 37.523 38.460 0.154 0.000 0.982 147 Y HN 0.145 nan 8.280 nan 0.000 0.515 148 V N -1.245 118.706 119.914 0.061 0.000 2.358 148 V HA -0.238 3.880 4.120 -0.003 0.000 0.246 148 V C 2.296 178.403 176.094 0.022 0.000 1.047 148 V CA 1.453 63.707 62.300 -0.076 0.000 1.035 148 V CB -0.956 30.500 31.823 -0.612 0.000 0.658 148 V HN 0.198 nan 8.190 nan 0.000 0.452 149 V N -0.138 119.774 119.914 -0.003 0.000 2.295 149 V HA -0.246 3.873 4.120 -0.003 0.000 0.246 149 V C 2.332 178.466 176.094 0.068 0.000 1.049 149 V CA 1.952 64.268 62.300 0.026 0.000 1.024 149 V CB -0.556 31.280 31.823 0.021 0.000 0.648 149 V HN 0.435 nan 8.190 nan 0.000 0.447 150 L N -0.282 121.001 121.223 0.101 0.000 2.079 150 L HA -0.199 4.139 4.340 -0.003 0.000 0.210 150 L C 2.604 179.539 176.870 0.108 0.000 1.081 150 L CA 1.974 56.875 54.840 0.101 0.000 0.752 150 L CB -0.985 41.138 42.059 0.106 0.000 0.896 150 L HN 0.363 nan 8.230 nan 0.000 0.433 151 T N -0.817 113.837 114.554 0.168 0.000 2.737 151 T HA -0.143 4.206 4.350 -0.003 0.000 0.265 151 T C 2.025 176.819 174.700 0.156 0.000 1.038 151 T CA 1.288 63.515 62.100 0.212 0.000 1.144 151 T CB -0.227 68.868 68.868 0.378 0.000 0.866 151 T HN 0.039 nan 8.240 nan 0.000 0.434 152 V N 1.814 121.807 119.914 0.132 0.000 2.324 152 V HA -0.234 3.885 4.120 -0.003 0.000 0.250 152 V C 2.847 178.975 176.094 0.057 0.000 1.060 152 V CA 1.855 64.211 62.300 0.094 0.000 1.042 152 V CB -1.148 30.716 31.823 0.069 0.000 0.650 152 V HN 0.550 nan 8.190 nan 0.000 0.450 153 A N -0.476 122.370 122.820 0.042 0.000 1.930 153 A HA -0.003 4.315 4.320 -0.003 0.000 0.217 153 A C 2.298 179.879 177.584 -0.005 0.000 1.175 153 A CA 1.896 53.936 52.037 0.006 0.000 0.627 153 A CB -0.535 18.458 19.000 -0.011 0.000 0.815 153 A HN 0.586 nan 8.150 nan 0.000 0.443 154 A N -1.134 121.695 122.820 0.016 0.000 2.081 154 A HA 0.264 4.582 4.320 -0.003 0.000 0.214 154 A C 1.918 179.509 177.584 0.012 0.000 1.158 154 A CA 1.001 53.039 52.037 0.002 0.000 0.724 154 A CB -0.415 18.593 19.000 0.015 0.000 0.826 154 A HN 0.457 nan 8.150 nan 0.000 0.463 155 L N 0.847 122.092 121.223 0.038 0.000 1.978 155 L HA -0.112 4.227 4.340 -0.003 0.000 0.218 155 L C -0.727 176.133 176.870 -0.016 0.000 1.075 155 L CA 2.693 57.548 54.840 0.026 0.000 0.767 155 L CB -1.372 40.718 42.059 0.052 0.000 0.890 155 L HN 0.145 nan 8.230 nan 0.000 0.434 156 P HA -0.238 nan 4.420 nan 0.000 0.217 156 P C 2.095 179.373 177.300 -0.037 0.000 1.158 156 P CA 2.008 65.090 63.100 -0.030 0.000 0.887 156 P CB -0.124 31.560 31.700 -0.027 0.000 0.792 157 M N -1.919 117.660 119.600 -0.036 0.000 2.132 157 M HA -0.116 4.362 4.480 -0.003 0.000 0.263 157 M C 2.118 178.397 176.300 -0.034 0.000 1.065 157 M CA 1.666 56.942 55.300 -0.040 0.000 1.122 157 M CB -0.781 31.788 32.600 -0.050 0.000 1.365 157 M HN -0.095 nan 8.290 nan 0.000 0.411 158 L N -0.253 120.954 121.223 -0.027 0.000 2.046 158 L HA -0.234 4.104 4.340 -0.003 0.000 0.208 158 L C 2.334 179.180 176.870 -0.040 0.000 1.077 158 L CA 1.351 56.178 54.840 -0.021 0.000 0.747 158 L CB -0.674 41.384 42.059 -0.001 0.000 0.896 158 L HN 0.252 nan 8.230 nan 0.000 0.432 159 K N -0.295 120.069 120.400 -0.060 0.000 2.103 159 K HA -0.257 4.061 4.320 -0.003 0.000 0.207 159 K C 2.202 178.771 176.600 -0.052 0.000 1.048 159 K CA 1.391 57.633 56.287 -0.076 0.000 0.930 159 K CB -0.091 32.356 32.500 -0.087 0.000 0.716 159 K HN 0.160 nan 8.250 nan 0.000 0.444 160 Q N 0.405 120.180 119.800 -0.042 0.000 2.096 160 Q HA -0.122 4.217 4.340 -0.003 0.000 0.204 160 Q C 1.537 177.520 176.000 -0.028 0.000 0.982 160 Q CA 2.059 57.842 55.803 -0.035 0.000 0.850 160 Q CB 0.141 28.858 28.738 -0.035 0.000 0.901 160 Q HN 0.321 nan 8.270 nan 0.000 0.422 161 S N -1.153 114.532 115.700 -0.025 0.000 2.572 161 S HA 0.175 4.643 4.470 -0.003 0.000 0.228 161 S C -0.021 174.572 174.600 -0.012 0.000 0.963 161 S CA -0.144 58.047 58.200 -0.016 0.000 0.939 161 S CB 0.139 63.332 63.200 -0.013 0.000 0.804 161 S HN 0.360 nan 8.310 nan 0.000 0.480 162 N N 1.869 120.558 118.700 -0.019 0.000 2.705 162 N HA -0.115 4.624 4.740 -0.003 0.000 0.255 162 N C 0.454 175.963 175.510 -0.002 0.000 1.008 162 N CA 0.950 53.990 53.050 -0.016 0.000 0.742 162 N CB -1.459 37.022 38.487 -0.010 0.000 0.906 162 N HN 0.733 nan 8.380 nan 0.000 0.541 163 G N -1.291 107.508 108.800 -0.002 0.000 2.666 163 G HA2 0.675 4.634 3.960 -0.003 0.000 0.207 163 G HA3 0.675 4.634 3.960 -0.003 0.000 0.207 163 G C -0.415 174.502 174.900 0.029 0.000 1.481 163 G CA 0.063 45.171 45.100 0.014 0.000 1.071 163 G HN 0.267 nan 8.290 nan 0.000 0.572 164 S N -1.266 114.455 115.700 0.036 0.000 2.537 164 S HA 0.509 4.977 4.470 -0.003 0.000 0.270 164 S C -1.100 173.525 174.600 0.042 0.000 1.142 164 S CA -0.369 57.858 58.200 0.045 0.000 0.870 164 S CB 1.704 64.925 63.200 0.036 0.000 1.112 164 S HN 0.493 nan 8.310 nan 0.000 0.466 165 I N 1.734 122.333 120.570 0.049 0.000 2.433 165 I HA 0.580 4.749 4.170 -0.003 0.000 0.292 165 I C -0.998 175.094 176.117 -0.043 0.000 1.001 165 I CA -0.989 60.319 61.300 0.013 0.000 1.119 165 I CB 1.879 39.912 38.000 0.055 0.000 1.289 165 I HN 0.289 nan 8.210 nan 0.000 0.438 166 V N 6.621 126.484 119.914 -0.085 0.000 2.407 166 V HA 0.357 4.475 4.120 -0.003 0.000 0.291 166 V C -0.185 175.808 176.094 -0.168 0.000 1.018 166 V CA -0.722 61.514 62.300 -0.108 0.000 0.842 166 V CB 1.769 33.545 31.823 -0.078 0.000 0.996 166 V HN 0.407 nan 8.190 nan 0.000 0.426 167 V N 5.794 125.587 119.914 -0.202 0.000 2.350 167 V HA 0.327 4.445 4.120 -0.003 0.000 0.276 167 V C 0.123 176.163 176.094 -0.089 0.000 1.028 167 V CA -0.590 61.595 62.300 -0.191 0.000 0.860 167 V CB 1.708 33.316 31.823 -0.359 0.000 0.990 167 V HN 0.641 nan 8.190 nan 0.000 0.453 168 V N 4.751 124.652 119.914 -0.021 0.000 2.455 168 V HA 0.459 4.577 4.120 -0.003 0.000 0.273 168 V C 0.504 176.590 176.094 -0.012 0.000 1.045 168 V CA 0.505 62.793 62.300 -0.019 0.000 0.976 168 V CB 1.028 32.851 31.823 -0.000 0.000 0.993 168 V HN 0.931 nan 8.190 nan 0.000 0.475 169 S N 3.509 119.180 115.700 -0.047 0.000 2.851 169 S HA 0.858 5.326 4.470 -0.003 0.000 0.317 169 S C -0.415 174.171 174.600 -0.024 0.000 1.144 169 S CA -0.392 57.771 58.200 -0.062 0.000 0.862 169 S CB 2.207 65.349 63.200 -0.098 0.000 1.259 169 S HN 0.771 nan 8.310 nan 0.000 0.564 170 S N 0.253 115.946 115.700 -0.011 0.000 2.661 170 S HA 0.502 4.971 4.470 -0.003 0.000 0.285 170 S C 0.906 175.543 174.600 0.060 0.000 1.138 170 S CA -0.860 57.377 58.200 0.062 0.000 0.855 170 S CB 0.941 64.257 63.200 0.194 0.000 1.136 170 S HN 0.615 nan 8.310 nan 0.000 0.484 171 L N 0.788 122.064 121.223 0.089 0.000 2.131 171 L HA -0.106 4.233 4.340 -0.003 0.000 0.210 171 L C 2.511 179.531 176.870 0.249 0.000 1.092 171 L CA 1.521 56.456 54.840 0.158 0.000 0.759 171 L CB -0.650 41.508 42.059 0.166 0.000 0.903 171 L HN 0.914 nan 8.230 nan 0.000 0.435 172 A N -0.075 122.859 122.820 0.189 0.000 2.216 172 A HA -0.001 4.317 4.320 -0.003 0.000 0.214 172 A C 1.962 179.764 177.584 0.363 0.000 1.160 172 A CA 1.246 53.491 52.037 0.346 0.000 0.725 172 A CB -0.678 18.528 19.000 0.342 0.000 0.784 172 A HN 0.444 nan 8.150 nan 0.000 0.472 173 G N -1.909 106.959 108.800 0.113 0.000 3.393 173 G HA2 0.287 4.246 3.960 -0.003 0.000 0.255 173 G HA3 0.287 4.246 3.960 -0.003 0.000 0.255 173 G C 1.080 175.595 174.900 -0.642 0.000 1.097 173 G CA 0.009 44.990 45.100 -0.197 0.000 0.780 173 G HN 0.250 nan 8.290 nan 0.000 0.540 174 K N -0.496 119.716 120.400 -0.313 0.000 2.556 174 K HA 0.222 4.540 4.320 -0.003 0.000 0.201 174 K C 0.579 177.198 176.600 0.032 0.000 1.423 174 K CA 0.506 56.632 56.287 -0.270 0.000 1.010 174 K CB 1.049 33.532 32.500 -0.030 0.000 1.409 174 K HN 0.301 nan 8.250 nan 0.000 0.538 175 V N -1.707 118.356 119.914 0.248 0.000 3.126 175 V HA 0.869 4.987 4.120 -0.003 0.000 0.314 175 V C -0.803 175.496 176.094 0.342 0.000 1.138 175 V CA -1.372 61.093 62.300 0.276 0.000 1.034 175 V CB 1.659 33.549 31.823 0.111 0.000 1.075 175 V HN 0.050 nan 8.190 nan 0.000 0.442 176 A N 1.088 123.981 122.820 0.122 0.000 2.301 176 A HA 0.838 5.156 4.320 -0.003 0.000 0.298 176 A C -1.171 176.360 177.584 -0.089 0.000 1.185 176 A CA -0.301 51.783 52.037 0.080 0.000 0.830 176 A CB 0.075 19.073 19.000 -0.003 0.000 1.112 176 A HN 0.896 nan 8.150 nan 0.000 0.508 177 Y N 2.013 122.364 120.300 0.085 0.000 2.536 177 Y HA 0.567 5.114 4.550 -0.004 0.000 0.347 177 Y C -1.870 174.056 175.900 0.043 0.000 1.000 177 Y CA -1.901 56.237 58.100 0.065 0.000 1.051 177 Y CB 1.828 40.335 38.460 0.079 0.000 1.259 177 Y HN 0.580 nan 8.280 nan 0.000 0.468 178 P HA 0.311 nan 4.420 nan 0.000 0.278 178 P C -0.160 177.209 177.300 0.117 0.000 1.258 178 P CA -0.302 62.865 63.100 0.111 0.000 0.811 178 P CB 1.539 33.283 31.700 0.073 0.000 1.063 179 M N -1.568 118.081 119.600 0.082 0.000 2.990 179 M HA -0.184 4.294 4.480 -0.003 0.000 0.206 179 M C 0.120 176.463 176.300 0.073 0.000 0.594 179 M CA 1.197 56.536 55.300 0.065 0.000 0.787 179 M CB -1.630 30.998 32.600 0.047 0.000 2.812 179 M HN 0.274 nan 8.290 nan 0.000 0.300 180 V N -3.775 116.202 119.914 0.105 0.000 2.724 180 V HA 0.769 4.887 4.120 -0.003 0.000 0.341 180 V C 0.966 177.170 176.094 0.183 0.000 1.254 180 V CA 0.130 62.512 62.300 0.136 0.000 1.261 180 V CB 0.081 31.962 31.823 0.096 0.000 1.445 180 V HN 0.312 nan 8.190 nan 0.000 0.652 181 A N 1.531 124.426 122.820 0.124 0.000 1.855 181 A HA 0.190 4.509 4.320 -0.003 0.000 0.215 181 A C 2.359 179.938 177.584 -0.008 0.000 1.191 181 A CA 2.324 54.372 52.037 0.019 0.000 0.613 181 A CB -0.570 18.381 19.000 -0.082 0.000 0.829 181 A HN 1.248 nan 8.150 nan 0.000 0.442 182 A N -1.517 121.331 122.820 0.046 0.000 1.855 182 A HA -0.055 4.264 4.320 -0.003 0.000 0.215 182 A C 2.138 179.730 177.584 0.013 0.000 1.191 182 A CA 1.602 53.621 52.037 -0.029 0.000 0.613 182 A CB -1.010 17.936 19.000 -0.089 0.000 0.829 182 A HN 0.727 nan 8.150 nan 0.000 0.442 183 Y N 1.102 121.403 120.300 0.002 0.000 2.040 183 Y HA -0.306 4.244 4.550 0.001 0.000 0.275 183 Y C 2.940 178.857 175.900 0.027 0.000 1.171 183 Y CA 2.512 60.624 58.100 0.020 0.000 1.123 183 Y CB -0.524 37.979 38.460 0.072 0.000 0.963 183 Y HN 0.338 nan 8.280 nan 0.000 0.493 184 S N 0.046 115.876 115.700 0.217 0.000 2.382 184 S HA -0.198 4.271 4.470 -0.003 0.000 0.228 184 S C 2.241 176.899 174.600 0.097 0.000 1.027 184 S CA 1.303 59.619 58.200 0.193 0.000 0.991 184 S CB -0.927 62.427 63.200 0.257 0.000 0.823 184 S HN 0.658 nan 8.310 nan 0.000 0.469 185 A N 1.471 124.265 122.820 -0.043 0.000 1.917 185 A HA -0.111 4.207 4.320 -0.003 0.000 0.219 185 A C 2.526 180.046 177.584 -0.107 0.000 1.182 185 A CA 2.511 54.475 52.037 -0.123 0.000 0.633 185 A CB -1.390 17.509 19.000 -0.169 0.000 0.819 185 A HN 0.900 nan 8.150 nan 0.000 0.448 186 S N -0.743 114.874 115.700 -0.139 0.000 2.383 186 S HA -0.122 4.346 4.470 -0.003 0.000 0.227 186 S C 1.878 176.373 174.600 -0.175 0.000 1.026 186 S CA 1.291 59.383 58.200 -0.181 0.000 0.981 186 S CB -0.205 62.884 63.200 -0.185 0.000 0.818 186 S HN 0.422 nan 8.310 nan 0.000 0.472 187 K N 0.839 121.129 120.400 -0.183 0.000 2.103 187 K HA 0.162 4.481 4.320 -0.003 0.000 0.204 187 K C 1.709 178.280 176.600 -0.048 0.000 1.052 187 K CA 0.889 57.078 56.287 -0.163 0.000 0.945 187 K CB -0.883 31.480 32.500 -0.229 0.000 0.722 187 K HN 0.501 nan 8.250 nan 0.000 0.443 188 F N 1.572 121.446 119.950 -0.127 0.000 2.095 188 F HA -0.261 4.265 4.527 -0.002 0.000 0.298 188 F C 2.463 178.189 175.800 -0.123 0.000 1.104 188 F CA 1.375 59.322 58.000 -0.089 0.000 1.232 188 F CB -0.450 38.498 39.000 -0.087 0.000 0.987 188 F HN 0.038 nan 8.300 nan 0.000 0.475 189 A N 0.246 123.028 122.820 -0.064 0.000 1.917 189 A HA -0.214 4.104 4.320 -0.003 0.000 0.219 189 A C 2.199 179.703 177.584 -0.134 0.000 1.182 189 A CA 1.759 53.566 52.037 -0.382 0.000 0.633 189 A CB -1.173 17.222 19.000 -1.009 0.000 0.819 189 A HN 0.425 nan 8.150 nan 0.000 0.448 190 L N -0.758 120.526 121.223 0.101 0.000 2.046 190 L HA -0.203 4.136 4.340 -0.003 0.000 0.208 190 L C 2.488 179.609 176.870 0.419 0.000 1.077 190 L CA 1.641 56.754 54.840 0.454 0.000 0.747 190 L CB -0.570 41.638 42.059 0.248 0.000 0.896 190 L HN 0.418 nan 8.230 nan 0.000 0.432 191 D N 0.128 120.624 120.400 0.160 0.000 2.078 191 D HA -0.148 4.491 4.640 -0.003 0.000 0.193 191 D C 2.100 178.476 176.300 0.127 0.000 0.990 191 D CA 1.623 55.680 54.000 0.096 0.000 0.827 191 D CB -0.274 40.490 40.800 -0.060 0.000 0.975 191 D HN 0.196 nan 8.370 nan 0.000 0.451 192 G N -0.368 108.495 108.800 0.104 0.000 2.476 192 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.218 192 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.218 192 G C 1.752 176.727 174.900 0.125 0.000 1.164 192 G CA 0.884 46.041 45.100 0.096 0.000 0.768 192 G HN 0.391 nan 8.290 nan 0.000 0.560 193 F N 0.146 120.115 119.950 0.031 0.000 2.084 193 F HA 0.112 4.667 4.527 0.047 0.000 0.296 193 F C 2.369 178.086 175.800 -0.138 0.000 1.111 193 F CA 1.353 59.328 58.000 -0.041 0.000 1.224 193 F CB -0.038 38.989 39.000 0.046 0.000 0.991 193 F HN 0.114 nan 8.300 nan 0.000 0.471 194 F N -0.174 119.833 119.950 0.095 0.000 2.325 194 F HA -0.122 4.398 4.527 -0.011 0.000 0.299 194 F C 2.528 178.245 175.800 -0.139 0.000 1.090 194 F CA 1.179 59.137 58.000 -0.070 0.000 1.392 194 F CB -0.624 38.425 39.000 0.082 0.000 1.053 194 F HN -0.113 nan 8.300 nan 0.000 0.521 195 S N -1.106 114.636 115.700 0.070 0.000 2.406 195 S HA -0.155 4.313 4.470 -0.003 0.000 0.228 195 S C 2.238 176.801 174.600 -0.062 0.000 1.020 195 S CA 1.099 59.309 58.200 0.016 0.000 0.965 195 S CB -0.297 62.927 63.200 0.040 0.000 0.798 195 S HN 0.358 nan 8.310 nan 0.000 0.488 196 S N 1.475 117.099 115.700 -0.125 0.000 2.355 196 S HA 0.010 4.479 4.470 -0.003 0.000 0.222 196 S C 1.803 176.245 174.600 -0.263 0.000 1.031 196 S CA 0.677 58.779 58.200 -0.164 0.000 0.993 196 S CB -0.301 62.795 63.200 -0.174 0.000 0.859 196 S HN 0.337 nan 8.310 nan 0.000 0.453 197 I N 1.959 122.255 120.570 -0.457 0.000 2.454 197 I HA -0.082 4.086 4.170 -0.003 0.000 0.254 197 I C 2.624 178.377 176.117 -0.606 0.000 1.156 197 I CA 1.066 62.004 61.300 -0.603 0.000 1.433 197 I CB -1.098 36.394 38.000 -0.846 0.000 1.082 197 I HN 0.430 nan 8.210 nan 0.000 0.432 198 R N 1.214 121.496 120.500 -0.363 0.000 2.105 198 R HA -0.182 4.156 4.340 -0.003 0.000 0.239 198 R C 2.199 178.453 176.300 -0.078 0.000 1.135 198 R CA 1.280 57.267 56.100 -0.189 0.000 0.967 198 R CB 0.120 30.389 30.300 -0.052 0.000 0.861 198 R HN 0.244 nan 8.270 nan 0.000 0.442 199 K N 0.555 120.912 120.400 -0.072 0.000 2.062 199 K HA -0.122 4.196 4.320 -0.003 0.000 0.205 199 K C 1.925 178.530 176.600 0.008 0.000 1.051 199 K CA 1.357 57.641 56.287 -0.004 0.000 0.941 199 K CB -0.169 32.333 32.500 0.003 0.000 0.719 199 K HN 0.409 nan 8.250 nan 0.000 0.440 200 E N 0.071 120.241 120.200 -0.049 0.000 2.118 200 E HA -0.183 4.165 4.350 -0.003 0.000 0.195 200 E C 1.966 178.661 176.600 0.158 0.000 0.992 200 E CA 1.082 57.489 56.400 0.012 0.000 0.804 200 E CB -0.174 29.497 29.700 -0.049 0.000 0.741 200 E HN 0.275 nan 8.360 nan 0.000 0.458 201 Y N 1.022 121.319 120.300 -0.006 0.000 2.242 201 Y HA -0.094 4.466 4.550 0.016 0.000 0.291 201 Y C 2.648 178.557 175.900 0.015 0.000 1.137 201 Y CA 0.496 58.599 58.100 0.005 0.000 1.181 201 Y CB -0.743 37.724 38.460 0.012 0.000 0.989 201 Y HN -0.048 nan 8.280 nan 0.000 0.527 202 S N -0.363 115.448 115.700 0.185 0.000 2.370 202 S HA -0.161 4.307 4.470 -0.003 0.000 0.226 202 S C 2.285 176.939 174.600 0.091 0.000 1.033 202 S CA 1.497 59.768 58.200 0.118 0.000 1.011 202 S CB -0.769 62.489 63.200 0.097 0.000 0.852 202 S HN 0.391 nan 8.310 nan 0.000 0.457 203 V N 1.753 121.719 119.914 0.086 0.000 3.052 203 V HA 0.077 4.195 4.120 -0.003 0.000 0.254 203 V C 1.824 177.953 176.094 0.059 0.000 1.100 203 V CA 1.674 64.014 62.300 0.066 0.000 1.112 203 V CB -0.169 31.689 31.823 0.057 0.000 0.738 203 V HN 0.581 nan 8.190 nan 0.000 0.469 204 S N 1.620 117.363 115.700 0.073 0.000 2.575 204 S HA 0.096 4.565 4.470 -0.003 0.000 0.215 204 S C 0.962 175.583 174.600 0.034 0.000 0.966 204 S CA 0.114 58.345 58.200 0.053 0.000 0.911 204 S CB -0.425 62.814 63.200 0.065 0.000 0.780 204 S HN 0.869 nan 8.310 nan 0.000 0.514 205 R N 0.170 120.698 120.500 0.047 0.000 2.965 205 R HA -0.129 4.209 4.340 -0.003 0.000 0.245 205 R C -1.274 175.019 176.300 -0.011 0.000 0.861 205 R CA 0.411 56.529 56.100 0.029 0.000 0.614 205 R CB -3.023 27.290 30.300 0.022 0.000 1.229 205 R HN 0.335 nan 8.270 nan 0.000 0.503 206 V N 2.288 122.178 119.914 -0.040 0.000 2.407 206 V HA 0.105 4.223 4.120 -0.003 0.000 0.278 206 V C 1.019 177.039 176.094 -0.123 0.000 1.037 206 V CA -0.567 61.631 62.300 -0.170 0.000 0.900 206 V CB 1.629 33.164 31.823 -0.480 0.000 0.983 206 V HN 0.445 nan 8.190 nan 0.000 0.459 207 N N 4.380 123.024 118.700 -0.094 0.000 3.091 207 N HA 0.138 4.876 4.740 -0.003 0.000 0.301 207 N C -0.736 174.751 175.510 -0.038 0.000 1.325 207 N CA 0.154 53.182 53.050 -0.038 0.000 1.143 207 N CB 0.113 38.588 38.487 -0.020 0.000 1.450 207 N HN 0.439 nan 8.380 nan 0.000 0.542 208 V N 0.942 120.822 119.914 -0.057 0.000 2.417 208 V HA 0.389 4.508 4.120 -0.003 0.000 0.291 208 V C 0.118 176.299 176.094 0.146 0.000 1.024 208 V CA -0.897 61.407 62.300 0.008 0.000 0.861 208 V CB 1.529 33.312 31.823 -0.067 0.000 0.985 208 V HN 0.448 nan 8.190 nan 0.000 0.436 209 S N 5.706 121.477 115.700 0.117 0.000 2.578 209 S HA 0.792 5.261 4.470 -0.003 0.000 0.283 209 S C -0.708 173.966 174.600 0.125 0.000 1.195 209 S CA -0.608 57.665 58.200 0.121 0.000 1.050 209 S CB 1.294 64.537 63.200 0.073 0.000 1.012 209 S HN 0.475 nan 8.310 nan 0.000 0.511 210 I N 2.048 122.683 120.570 0.109 0.000 2.406 210 I HA 0.348 4.517 4.170 -0.003 0.000 0.290 210 I C -0.432 175.699 176.117 0.022 0.000 0.999 210 I CA -0.336 61.006 61.300 0.070 0.000 1.124 210 I CB 2.315 40.371 38.000 0.094 0.000 1.289 210 I HN 0.648 nan 8.210 nan 0.000 0.441 211 T N 7.031 121.573 114.554 -0.021 0.000 2.815 211 T HA 0.450 4.798 4.350 -0.003 0.000 0.289 211 T C -0.631 174.019 174.700 -0.083 0.000 1.000 211 T CA -0.357 61.719 62.100 -0.041 0.000 0.958 211 T CB 1.170 70.013 68.868 -0.042 0.000 0.944 211 T HN 0.249 nan 8.240 nan 0.000 0.442 212 L N 4.179 125.351 121.223 -0.085 0.000 2.264 212 L HA 0.562 4.900 4.340 -0.003 0.000 0.289 212 L C -0.699 176.069 176.870 -0.170 0.000 1.044 212 L CA -0.317 54.453 54.840 -0.117 0.000 0.807 212 L CB 0.212 42.219 42.059 -0.086 0.000 1.192 212 L HN 0.723 nan 8.230 nan 0.000 0.425 213 C N 4.849 124.054 119.300 -0.159 0.000 2.273 213 C HA 0.570 5.028 4.460 -0.003 0.000 0.328 213 C C 0.079 174.958 174.990 -0.185 0.000 1.275 213 C CA -1.026 57.885 59.018 -0.179 0.000 1.704 213 C CB 0.538 28.208 27.740 -0.117 0.000 2.326 213 C HN 0.557 nan 8.230 nan 0.000 0.517 214 V N 5.854 125.598 119.914 -0.283 0.000 2.328 214 V HA 0.402 4.521 4.120 -0.003 0.000 0.278 214 V C -0.037 176.033 176.094 -0.040 0.000 1.021 214 V CA -0.100 62.082 62.300 -0.196 0.000 0.838 214 V CB 0.757 32.384 31.823 -0.326 0.000 0.999 214 V HN 0.705 nan 8.190 nan 0.000 0.447 215 L N 4.102 125.342 121.223 0.030 0.000 2.334 215 L HA 0.769 5.107 4.340 -0.003 0.000 0.276 215 L C 0.959 177.885 176.870 0.094 0.000 1.014 215 L CA -0.356 54.544 54.840 0.101 0.000 0.815 215 L CB 1.863 43.983 42.059 0.102 0.000 1.268 215 L HN 0.706 nan 8.230 nan 0.000 0.428 216 G N 1.351 110.211 108.800 0.100 0.000 2.525 216 G HA2 0.389 4.347 3.960 -0.003 0.000 0.287 216 G HA3 0.389 4.347 3.960 -0.003 0.000 0.287 216 G C -0.674 174.254 174.900 0.047 0.000 1.350 216 G CA -0.756 44.378 45.100 0.056 0.000 1.039 216 G HN 0.401 nan 8.290 nan 0.000 0.513 217 L N 0.356 121.588 121.223 0.014 0.000 2.601 217 L HA 0.167 4.506 4.340 -0.003 0.000 0.277 217 L C -0.305 176.592 176.870 0.044 0.000 1.219 217 L CA 0.144 54.989 54.840 0.008 0.000 0.915 217 L CB -0.145 41.909 42.059 -0.009 0.000 1.160 217 L HN 0.129 nan 8.230 nan 0.000 0.494 218 I N 4.301 124.901 120.570 0.050 0.000 2.530 218 I HA 0.233 4.401 4.170 -0.003 0.000 0.297 218 I C 0.197 176.338 176.117 0.041 0.000 1.011 218 I CA -0.783 60.562 61.300 0.076 0.000 1.107 218 I CB 1.510 39.565 38.000 0.092 0.000 1.285 218 I HN 0.609 nan 8.210 nan 0.000 0.436 219 D N 2.067 122.494 120.400 0.045 0.000 2.652 219 D HA -0.033 4.606 4.640 -0.003 0.000 0.247 219 D C 0.608 176.917 176.300 0.015 0.000 1.232 219 D CA -0.267 53.747 54.000 0.023 0.000 0.863 219 D CB -0.740 40.075 40.800 0.026 0.000 1.023 219 D HN 0.577 nan 8.370 nan 0.000 0.474 220 T N -3.248 111.314 114.554 0.013 0.000 2.898 220 T HA 0.096 4.445 4.350 -0.003 0.000 0.301 220 T C 1.186 175.884 174.700 -0.003 0.000 1.049 220 T CA -0.577 61.526 62.100 0.005 0.000 1.095 220 T CB 1.548 70.420 68.868 0.007 0.000 0.976 220 T HN 0.137 nan 8.240 nan 0.000 0.539 221 E N 1.359 121.555 120.200 -0.006 0.000 2.049 221 E HA -0.179 4.170 4.350 -0.003 0.000 0.198 221 E C 2.246 178.840 176.600 -0.010 0.000 1.007 221 E CA 1.873 58.268 56.400 -0.009 0.000 0.809 221 E CB -0.669 29.025 29.700 -0.009 0.000 0.749 221 E HN 0.792 nan 8.360 nan 0.000 0.450 222 T N 1.207 115.757 114.554 -0.007 0.000 2.622 222 T HA -0.215 4.133 4.350 -0.003 0.000 0.266 222 T C 2.091 176.780 174.700 -0.019 0.000 1.047 222 T CA 1.534 63.630 62.100 -0.008 0.000 1.159 222 T CB -0.443 68.427 68.868 0.003 0.000 0.863 222 T HN 0.323 nan 8.240 nan 0.000 0.422 223 A N 2.024 124.832 122.820 -0.021 0.000 1.892 223 A HA -0.144 4.174 4.320 -0.003 0.000 0.218 223 A C 2.345 179.907 177.584 -0.036 0.000 1.188 223 A CA 1.778 53.793 52.037 -0.037 0.000 0.631 223 A CB -0.687 18.295 19.000 -0.030 0.000 0.822 223 A HN 0.321 nan 8.150 nan 0.000 0.447 224 M N -0.307 119.277 119.600 -0.027 0.000 2.159 224 M HA -0.132 4.347 4.480 -0.003 0.000 0.263 224 M C 1.910 178.190 176.300 -0.033 0.000 1.063 224 M CA 1.651 56.932 55.300 -0.032 0.000 1.110 224 M CB -1.201 31.383 32.600 -0.027 0.000 1.374 224 M HN 0.426 nan 8.290 nan 0.000 0.411 225 K N -0.199 120.185 120.400 -0.026 0.000 2.148 225 K HA -0.005 4.314 4.320 -0.003 0.000 0.204 225 K C 2.064 178.650 176.600 -0.024 0.000 1.050 225 K CA 1.247 57.520 56.287 -0.023 0.000 0.942 225 K CB -0.140 32.349 32.500 -0.017 0.000 0.724 225 K HN 0.291 nan 8.250 nan 0.000 0.446 226 A N 1.079 123.880 122.820 -0.031 0.000 1.930 226 A HA -0.077 4.241 4.320 -0.003 0.000 0.215 226 A C 2.184 179.748 177.584 -0.033 0.000 1.176 226 A CA 1.344 53.359 52.037 -0.036 0.000 0.632 226 A CB -0.335 18.633 19.000 -0.055 0.000 0.819 226 A HN 0.188 nan 8.150 nan 0.000 0.445 227 V N -1.321 118.573 119.914 -0.034 0.000 3.608 227 V HA 0.096 4.215 4.120 -0.003 0.000 0.269 227 V C 1.015 177.104 176.094 -0.008 0.000 1.245 227 V CA 0.313 62.600 62.300 -0.022 0.000 1.138 227 V CB -1.560 30.245 31.823 -0.030 0.000 0.841 227 V HN 0.624 nan 8.190 nan 0.000 0.451 228 S N 1.461 117.150 115.700 -0.019 0.000 3.116 228 S HA 0.189 4.658 4.470 -0.003 0.000 0.367 228 S C 1.623 176.238 174.600 0.025 0.000 1.202 228 S CA 0.688 58.877 58.200 -0.018 0.000 1.018 228 S CB -0.538 62.654 63.200 -0.014 0.000 0.726 228 S HN 2.172 nan 8.310 nan 0.000 0.506 229 G N 3.670 112.501 108.800 0.053 0.000 2.366 229 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.263 229 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.263 229 G C 0.705 175.712 174.900 0.178 0.000 0.986 229 G CA 0.808 46.029 45.100 0.202 0.000 0.632 229 G HN 0.882 nan 8.290 nan 0.000 0.555 230 I N -0.210 120.423 120.570 0.105 0.000 2.761 230 I HA 0.155 4.323 4.170 -0.003 0.000 0.261 230 I C 0.361 176.534 176.117 0.094 0.000 1.198 230 I CA 0.779 62.124 61.300 0.075 0.000 1.482 230 I CB 0.015 38.039 38.000 0.041 0.000 1.100 230 I HN 0.076 nan 8.210 nan 0.000 0.445 231 V N 0.399 120.401 119.914 0.147 0.000 2.781 231 V HA 0.177 4.296 4.120 -0.003 0.000 0.289 231 V C -0.753 175.469 176.094 0.214 0.000 1.275 231 V CA -0.658 61.732 62.300 0.150 0.000 0.936 231 V CB 1.327 33.199 31.823 0.080 0.000 1.074 231 V HN 0.155 nan 8.190 nan 0.000 0.444 232 H N 6.779 125.850 119.070 0.002 0.000 2.761 232 H HA 0.709 5.264 4.556 -0.003 0.000 0.284 232 H C -0.212 175.116 175.328 -0.000 0.000 1.105 232 H CA -0.257 55.791 56.048 -0.000 0.000 1.352 232 H CB 0.893 30.654 29.762 -0.002 0.000 1.423 232 H HN 0.705 nan 8.280 nan 0.000 0.464 233 M N 1.086 120.724 119.600 0.064 0.000 2.465 233 M HA 0.311 4.789 4.480 -0.003 0.000 0.284 233 M C -1.170 175.135 176.300 0.009 0.000 1.212 233 M CA -1.282 54.041 55.300 0.039 0.000 0.910 233 M CB 2.255 34.878 32.600 0.040 0.000 1.725 233 M HN 0.178 nan 8.290 nan 0.000 0.477 234 Q N 1.388 121.193 119.800 0.009 0.000 2.395 234 Q HA 0.633 4.971 4.340 -0.003 0.000 0.271 234 Q C -0.756 175.245 176.000 0.001 0.000 1.026 234 Q CA 0.694 56.499 55.803 0.002 0.000 0.900 234 Q CB 1.201 29.941 28.738 0.004 0.000 1.266 234 Q HN 0.759 nan 8.270 nan 0.000 0.430 235 A N 1.617 124.439 122.820 0.004 0.000 2.335 235 A HA 0.764 5.082 4.320 -0.003 0.000 0.304 235 A C -0.665 176.939 177.584 0.034 0.000 1.118 235 A CA -0.395 51.651 52.037 0.015 0.000 0.757 235 A CB 1.031 20.038 19.000 0.011 0.000 1.188 235 A HN 0.793 nan 8.150 nan 0.000 0.460 236 A N 3.557 126.407 122.820 0.050 0.000 2.448 236 A HA 0.614 4.932 4.320 -0.003 0.000 0.239 236 A C -2.486 175.195 177.584 0.163 0.000 1.080 236 A CA -0.967 51.133 52.037 0.103 0.000 0.779 236 A CB -0.548 18.511 19.000 0.097 0.000 1.026 236 A HN 0.547 nan 8.150 nan 0.000 0.499 237 P HA 0.161 nan 4.420 nan 0.000 0.276 237 P C 0.243 177.621 177.300 0.130 0.000 1.230 237 P CA -0.343 62.839 63.100 0.136 0.000 0.776 237 P CB 0.751 32.525 31.700 0.123 0.000 0.888 238 K N 2.364 122.812 120.400 0.080 0.000 2.147 238 K HA -0.193 4.126 4.320 -0.003 0.000 0.205 238 K C 0.830 177.450 176.600 0.032 0.000 1.049 238 K CA 1.602 57.914 56.287 0.043 0.000 0.936 238 K CB -0.386 32.130 32.500 0.027 0.000 0.722 238 K HN 0.238 nan 8.250 nan 0.000 0.446 239 E N 1.860 122.104 120.200 0.074 0.000 2.031 239 E HA -0.209 4.140 4.350 -0.003 0.000 0.193 239 E C 2.081 178.770 176.600 0.147 0.000 0.994 239 E CA 1.624 58.117 56.400 0.156 0.000 0.800 239 E CB -0.198 29.595 29.700 0.155 0.000 0.752 239 E HN 0.557 nan 8.360 nan 0.000 0.447 240 E N 0.293 120.528 120.200 0.057 0.000 2.077 240 E HA -0.232 4.116 4.350 -0.003 0.000 0.193 240 E C 2.032 178.424 176.600 -0.346 0.000 0.989 240 E CA 1.303 57.673 56.400 -0.050 0.000 0.800 240 E CB -0.203 29.550 29.700 0.088 0.000 0.746 240 E HN 0.370 nan 8.360 nan 0.000 0.452 241 C N 0.438 119.449 119.300 -0.481 0.000 2.401 241 C HA -0.110 4.348 4.460 -0.003 0.000 0.276 241 C C 2.873 177.586 174.990 -0.462 0.000 1.233 241 C CA 1.554 60.052 59.018 -0.867 0.000 1.753 241 C CB -1.202 26.286 27.740 -0.420 0.000 2.029 241 C HN 0.599 nan 8.230 nan 0.000 0.478 242 A N -0.195 122.492 122.820 -0.221 0.000 1.930 242 A HA -0.051 4.268 4.320 -0.003 0.000 0.217 242 A C 2.078 179.528 177.584 -0.224 0.000 1.175 242 A CA 1.718 53.681 52.037 -0.124 0.000 0.627 242 A CB -0.783 18.251 19.000 0.056 0.000 0.815 242 A HN 0.648 nan 8.150 nan 0.000 0.443 243 L N -0.220 120.776 121.223 -0.378 0.000 2.046 243 L HA -0.121 4.218 4.340 -0.003 0.000 0.208 243 L C 2.098 178.703 176.870 -0.441 0.000 1.077 243 L CA 2.086 56.579 54.840 -0.578 0.000 0.747 243 L CB -0.456 41.203 42.059 -0.666 0.000 0.896 243 L HN 0.326 nan 8.230 nan 0.000 0.432 244 E N -0.262 119.707 120.200 -0.386 0.000 2.204 244 E HA -0.137 4.212 4.350 -0.003 0.000 0.194 244 E C 2.327 178.769 176.600 -0.264 0.000 0.989 244 E CA 1.306 57.517 56.400 -0.315 0.000 0.824 244 E CB -0.202 29.322 29.700 -0.294 0.000 0.756 244 E HN 0.596 nan 8.360 nan 0.000 0.477 245 I N 0.528 120.946 120.570 -0.254 0.000 2.315 245 I HA -0.225 3.943 4.170 -0.003 0.000 0.248 245 I C 2.284 178.297 176.117 -0.173 0.000 1.117 245 I CA 0.760 61.952 61.300 -0.181 0.000 1.404 245 I CB -0.193 37.720 38.000 -0.146 0.000 1.071 245 I HN 0.021 nan 8.210 nan 0.000 0.419 246 I N 0.710 121.152 120.570 -0.213 0.000 2.133 246 I HA -0.278 3.890 4.170 -0.003 0.000 0.238 246 I C 2.522 178.477 176.117 -0.271 0.000 1.074 246 I CA 1.443 62.626 61.300 -0.194 0.000 1.342 246 I CB -0.432 37.460 38.000 -0.180 0.000 1.053 246 I HN 0.078 nan 8.210 nan 0.000 0.404 247 K N 0.828 120.913 120.400 -0.524 0.000 2.034 247 K HA -0.222 4.096 4.320 -0.003 0.000 0.214 247 K C 2.165 178.629 176.600 -0.226 0.000 1.051 247 K CA 1.877 57.775 56.287 -0.647 0.000 0.931 247 K CB -0.819 31.236 32.500 -0.742 0.000 0.715 247 K HN 0.517 nan 8.250 nan 0.000 0.446 248 G N 0.710 109.407 108.800 -0.173 0.000 2.446 248 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.217 248 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.217 248 G C 1.615 176.486 174.900 -0.049 0.000 1.168 248 G CA 1.113 46.165 45.100 -0.081 0.000 0.771 248 G HN 0.449 nan 8.290 nan 0.000 0.551 249 G N 0.976 109.738 108.800 -0.062 0.000 2.442 249 G HA2 0.042 4.000 3.960 -0.003 0.000 0.219 249 G HA3 0.042 4.000 3.960 -0.003 0.000 0.219 249 G C 2.011 176.917 174.900 0.010 0.000 1.141 249 G CA 1.557 46.641 45.100 -0.027 0.000 0.763 249 G HN 0.673 nan 8.290 nan 0.000 0.554 250 A N 0.408 123.243 122.820 0.025 0.000 1.929 250 A HA 0.240 4.559 4.320 -0.003 0.000 0.216 250 A C 2.181 179.827 177.584 0.102 0.000 1.176 250 A CA 0.776 52.873 52.037 0.100 0.000 0.628 250 A CB -0.254 18.882 19.000 0.227 0.000 0.816 250 A HN 0.332 nan 8.150 nan 0.000 0.444 251 L N -1.197 120.079 121.223 0.088 0.000 2.627 251 L HA 0.119 4.458 4.340 -0.003 0.000 0.233 251 L C 0.256 177.156 176.870 0.049 0.000 1.144 251 L CA -0.098 54.788 54.840 0.078 0.000 0.892 251 L CB -0.284 41.824 42.059 0.081 0.000 1.039 251 L HN 0.366 nan 8.230 nan 0.000 0.442 252 R N 0.409 120.933 120.500 0.041 0.000 3.336 252 R HA -0.183 4.155 4.340 -0.003 0.000 0.260 252 R C -0.187 176.132 176.300 0.032 0.000 1.032 252 R CA 0.329 56.451 56.100 0.036 0.000 0.693 252 R CB -1.896 28.428 30.300 0.041 0.000 1.134 252 R HN 0.521 nan 8.270 nan 0.000 0.433 253 Q N 0.310 120.123 119.800 0.022 0.000 2.306 253 Q HA 0.101 4.439 4.340 -0.003 0.000 0.241 253 Q C 0.899 176.910 176.000 0.019 0.000 0.948 253 Q CA -0.341 55.476 55.803 0.023 0.000 0.886 253 Q CB 0.844 29.594 28.738 0.020 0.000 1.227 253 Q HN 0.272 nan 8.270 nan 0.000 0.457 254 E N 0.942 121.159 120.200 0.028 0.000 2.216 254 E HA -0.065 4.283 4.350 -0.003 0.000 0.192 254 E C -0.322 176.282 176.600 0.008 0.000 0.988 254 E CA 0.868 57.284 56.400 0.027 0.000 0.834 254 E CB 0.425 30.148 29.700 0.040 0.000 0.772 254 E HN 0.477 nan 8.360 nan 0.000 0.479 255 E N -0.093 120.114 120.200 0.012 0.000 2.363 255 E HA 0.340 4.689 4.350 -0.003 0.000 0.281 255 E C -1.579 174.993 176.600 -0.047 0.000 0.953 255 E CA -0.391 55.978 56.400 -0.052 0.000 0.778 255 E CB 2.955 32.648 29.700 -0.011 0.000 1.220 255 E HN -0.182 nan 8.360 nan 0.000 0.431 256 V N 2.262 122.059 119.914 -0.196 0.000 2.864 256 V HA 0.506 4.624 4.120 -0.003 0.000 0.314 256 V C -1.441 174.471 176.094 -0.305 0.000 1.073 256 V CA -0.670 61.568 62.300 -0.104 0.000 0.956 256 V CB 1.458 33.237 31.823 -0.074 0.000 1.023 256 V HN 0.572 nan 8.190 nan 0.000 0.435 257 Y N 2.874 123.208 120.300 0.056 0.000 2.346 257 Y HA 0.588 5.135 4.550 -0.005 0.000 0.332 257 Y C -0.951 175.034 175.900 0.141 0.000 0.985 257 Y CA -0.598 57.547 58.100 0.075 0.000 1.112 257 Y CB 1.850 40.334 38.460 0.040 0.000 1.170 257 Y HN 0.619 nan 8.280 nan 0.000 0.447 258 Y N 3.053 123.416 120.300 0.105 0.000 2.315 258 Y HA 0.514 5.062 4.550 -0.004 0.000 0.324 258 Y C -1.405 174.537 175.900 0.070 0.000 1.062 258 Y CA -0.732 57.408 58.100 0.068 0.000 1.159 258 Y CB 1.360 39.832 38.460 0.020 0.000 1.145 258 Y HN 0.781 nan 8.280 nan 0.000 0.442 259 D N 1.328 121.496 120.400 -0.388 0.000 2.610 259 D HA 0.407 5.046 4.640 -0.003 0.000 0.271 259 D C 0.184 176.255 176.300 -0.381 0.000 1.174 259 D CA -0.369 53.465 54.000 -0.277 0.000 0.949 259 D CB 2.193 42.963 40.800 -0.051 0.000 1.430 259 D HN 0.356 nan 8.370 nan 0.000 0.467 260 S N -0.525 115.059 115.700 -0.193 0.000 2.355 260 S HA -0.035 4.433 4.470 -0.003 0.000 0.222 260 S C 0.965 175.524 174.600 -0.069 0.000 1.031 260 S CA 0.644 58.766 58.200 -0.130 0.000 0.993 260 S CB -0.238 62.934 63.200 -0.047 0.000 0.859 260 S HN 0.457 nan 8.310 nan 0.000 0.453 261 S N 0.140 115.835 115.700 -0.008 0.000 2.565 261 S HA 0.359 4.827 4.470 -0.003 0.000 0.274 261 S C 0.820 175.465 174.600 0.076 0.000 1.309 261 S CA -0.593 57.656 58.200 0.083 0.000 1.043 261 S CB 0.675 63.959 63.200 0.140 0.000 0.939 261 S HN 0.295 nan 8.310 nan 0.000 0.504 262 L N 3.245 124.531 121.223 0.105 0.000 2.270 262 L HA 0.111 4.449 4.340 -0.003 0.000 0.210 262 L C 1.535 178.406 176.870 0.002 0.000 1.104 262 L CA 0.513 55.358 54.840 0.008 0.000 0.804 262 L CB -0.247 41.775 42.059 -0.061 0.000 0.937 262 L HN 0.765 nan 8.230 nan 0.000 0.450 263 W N 0.186 121.471 121.300 -0.024 0.000 2.338 263 W HA -0.202 4.456 4.660 -0.003 0.000 0.304 263 W C 2.649 179.159 176.519 -0.015 0.000 1.212 263 W CA 1.695 59.029 57.345 -0.018 0.000 1.264 263 W CB -1.036 28.418 29.460 -0.010 0.000 1.142 263 W HN 0.013 nan 8.180 nan 0.000 0.512 264 T N -0.879 113.809 114.554 0.223 0.000 2.701 264 T HA -0.218 4.130 4.350 -0.003 0.000 0.263 264 T C 1.836 176.586 174.700 0.083 0.000 1.040 264 T CA 2.369 64.554 62.100 0.142 0.000 1.147 264 T CB -0.993 67.947 68.868 0.119 0.000 0.865 264 T HN 0.299 nan 8.240 nan 0.000 0.426 265 T N 0.488 115.072 114.554 0.050 0.000 3.035 265 T HA 0.136 4.484 4.350 -0.003 0.000 0.268 265 T C 1.834 176.472 174.700 -0.102 0.000 1.109 265 T CA 0.587 62.703 62.100 0.025 0.000 1.119 265 T CB -0.446 68.444 68.868 0.038 0.000 0.900 265 T HN 0.288 nan 8.240 nan 0.000 0.503 266 L N -0.707 120.457 121.223 -0.099 0.000 2.357 266 L HA 0.380 4.719 4.340 -0.003 0.000 0.211 266 L C 2.438 179.220 176.870 -0.146 0.000 1.075 266 L CA 0.323 55.069 54.840 -0.156 0.000 0.830 266 L CB -0.120 41.842 42.059 -0.161 0.000 0.996 266 L HN 0.228 nan 8.230 nan 0.000 0.467 267 L N -0.695 120.485 121.223 -0.071 0.000 2.307 267 L HA -0.048 4.291 4.340 -0.003 0.000 0.211 267 L C 2.227 179.077 176.870 -0.032 0.000 1.099 267 L CA 0.580 55.402 54.840 -0.030 0.000 0.816 267 L CB 0.121 42.209 42.059 0.050 0.000 0.952 267 L HN 0.181 nan 8.230 nan 0.000 0.455 268 I N 0.209 120.758 120.570 -0.036 0.000 3.111 268 I HA -0.090 4.078 4.170 -0.003 0.000 0.272 268 I C 1.585 177.678 176.117 -0.040 0.000 1.268 268 I CA 0.182 61.495 61.300 0.023 0.000 1.467 268 I CB -0.022 38.064 38.000 0.143 0.000 1.087 268 I HN 0.135 nan 8.210 nan 0.000 0.467 269 R N 1.102 121.440 120.500 -0.269 0.000 2.491 269 R HA 0.058 4.396 4.340 -0.003 0.000 0.283 269 R C -0.117 176.121 176.300 -0.104 0.000 1.072 269 R CA -0.157 55.752 56.100 -0.318 0.000 1.048 269 R CB -0.149 29.829 30.300 -0.538 0.000 0.983 269 R HN 0.262 nan 8.270 nan 0.000 0.450 270 N N 4.105 122.791 118.700 -0.024 0.000 2.609 270 N HA 0.133 4.872 4.740 -0.003 0.000 0.234 270 N C -1.732 173.776 175.510 -0.003 0.000 1.001 270 N CA -1.995 51.055 53.050 0.001 0.000 0.926 270 N CB 1.142 39.648 38.487 0.033 0.000 1.130 270 N HN 0.524 nan 8.380 nan 0.000 0.510 271 P HA -0.058 nan 4.420 nan 0.000 0.217 271 P C 1.044 178.338 177.300 -0.009 0.000 1.151 271 P CA 0.923 64.009 63.100 -0.024 0.000 0.828 271 P CB 0.388 32.066 31.700 -0.035 0.000 0.788 272 S N 0.286 115.986 115.700 -0.001 0.000 2.356 272 S HA -0.149 4.320 4.470 -0.003 0.000 0.223 272 S C 2.145 176.752 174.600 0.011 0.000 1.032 272 S CA 1.222 59.424 58.200 0.004 0.000 1.005 272 S CB -0.764 62.442 63.200 0.011 0.000 0.867 272 S HN 0.221 nan 8.310 nan 0.000 0.449 273 R N 1.379 121.896 120.500 0.027 0.000 2.117 273 R HA -0.126 4.212 4.340 -0.003 0.000 0.243 273 R C 1.791 178.115 176.300 0.039 0.000 1.143 273 R CA 1.312 57.438 56.100 0.044 0.000 0.968 273 R CB -0.097 30.236 30.300 0.056 0.000 0.863 273 R HN 0.125 nan 8.270 nan 0.000 0.444 274 K N 0.229 120.648 120.400 0.031 0.000 2.155 274 K HA -0.084 4.235 4.320 -0.003 0.000 0.203 274 K C 1.990 178.613 176.600 0.040 0.000 1.052 274 K CA 0.787 57.096 56.287 0.036 0.000 0.948 274 K CB -0.138 32.374 32.500 0.021 0.000 0.728 274 K HN 0.205 nan 8.250 nan 0.000 0.448 275 I N 1.185 121.764 120.570 0.015 0.000 2.233 275 I HA -0.193 3.975 4.170 -0.003 0.000 0.243 275 I C 2.119 178.212 176.117 -0.040 0.000 1.093 275 I CA 0.958 62.271 61.300 0.021 0.000 1.380 275 I CB -0.416 37.583 38.000 -0.002 0.000 1.067 275 I HN -0.021 nan 8.210 nan 0.000 0.413 276 L N -0.341 120.807 121.223 -0.124 0.000 2.012 276 L HA -0.229 4.109 4.340 -0.003 0.000 0.210 276 L C 2.369 178.931 176.870 -0.513 0.000 1.073 276 L CA 1.543 56.148 54.840 -0.391 0.000 0.748 276 L CB -1.018 40.938 42.059 -0.172 0.000 0.891 276 L HN 0.249 nan 8.230 nan 0.000 0.431 277 E N -0.024 120.115 120.200 -0.102 0.000 2.038 277 E HA -0.275 4.073 4.350 -0.003 0.000 0.195 277 E C 2.078 178.696 176.600 0.031 0.000 1.000 277 E CA 1.770 58.200 56.400 0.050 0.000 0.803 277 E CB -0.316 29.447 29.700 0.105 0.000 0.750 277 E HN 0.391 nan 8.360 nan 0.000 0.448 278 F N 1.435 121.332 119.950 -0.087 0.000 2.171 278 F HA -0.155 4.361 4.527 -0.019 0.000 0.300 278 F C 1.898 177.630 175.800 -0.114 0.000 1.090 278 F CA 1.200 59.159 58.000 -0.069 0.000 1.293 278 F CB -0.120 38.843 39.000 -0.061 0.000 1.013 278 F HN -0.085 nan 8.300 nan 0.000 0.486 279 L N -1.021 120.007 121.223 -0.324 0.000 2.201 279 L HA -0.232 4.106 4.340 -0.003 0.000 0.212 279 L C 1.919 178.556 176.870 -0.389 0.000 1.105 279 L CA 1.230 55.799 54.840 -0.451 0.000 0.775 279 L CB -0.768 41.053 42.059 -0.396 0.000 0.913 279 L HN 0.231 nan 8.230 nan 0.000 0.440 280 Y N -1.558 118.669 120.300 -0.122 0.000 2.523 280 Y HA -0.081 4.459 4.550 -0.017 0.000 0.279 280 Y C 2.816 178.677 175.900 -0.065 0.000 1.139 280 Y CA 0.318 58.383 58.100 -0.058 0.000 1.296 280 Y CB -0.000 38.504 38.460 0.073 0.000 1.045 280 Y HN 0.240 nan 8.280 nan 0.000 0.538 281 S N -0.465 115.207 115.700 -0.047 0.000 2.377 281 S HA -0.165 4.303 4.470 -0.003 0.000 0.223 281 S C 2.067 176.558 174.600 -0.181 0.000 1.030 281 S CA 1.256 59.418 58.200 -0.063 0.000 0.970 281 S CB -1.043 62.119 63.200 -0.064 0.000 0.830 281 S HN 0.479 nan 8.310 nan 0.000 0.473 282 T N -0.029 114.285 114.554 -0.400 0.000 2.821 282 T HA -0.016 4.332 4.350 -0.003 0.000 0.267 282 T C 2.023 176.543 174.700 -0.300 0.000 1.046 282 T CA 1.561 63.443 62.100 -0.363 0.000 1.139 282 T CB -1.078 67.493 68.868 -0.494 0.000 0.871 282 T HN 0.354 nan 8.240 nan 0.000 0.454 283 S N 0.740 116.201 115.700 -0.399 0.000 2.400 283 S HA 0.078 4.546 4.470 -0.003 0.000 0.232 283 S C 0.077 174.159 174.600 -0.863 0.000 1.025 283 S CA 0.866 58.653 58.200 -0.689 0.000 0.993 283 S CB -0.348 62.285 63.200 -0.945 0.000 0.808 283 S HN 0.769 nan 8.310 nan 0.000 0.478 284 Y N 0.000 120.287 120.300 -0.021 0.000 2.660 284 Y HA 0.000 4.541 4.550 -0.015 0.000 0.201 284 Y CA 0.000 58.092 58.100 -0.014 0.000 1.940 284 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 284 Y HN 0.000 nan 8.280 nan 0.000 0.758