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 3cev_1_C DATA FIRST_RESID 2 DATA SEQUENCE KPISIIGVPM DLGQTRRGVD MGPSAMRYAG VIERLERLHY DIEDLGDIPI DATA SEQUENCE GKAERLHEQG DSRLRNLKAV AEANEKLAAA VDQVVQRGRF PLVLGGDHSI DATA SEQUENCE AIGTLAGVAK HYERLGVIWY DAHGDVNTAE TSPSGNIHGM PLAASLGFGH DATA SEQUENCE PALTQIGGYS PKIKPEHVVL IGVRSLDEGE KKFIREKGIK IYTMHEVDRL DATA SEQUENCE GMTRVMEETI AYLKERTDGV HLSLDLDGLD PSDAPGVGTP VIGGLTYRES DATA SEQUENCE HLAMEMLAEA QIITSAEFVE VNPILDERNK TASVAVALMG SLFGEKLM 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.734 176.600 0.224 0.000 0.988 2 K CA 0.000 56.408 56.287 0.202 0.000 0.838 2 K CB 0.000 32.642 32.500 0.237 0.000 1.064 3 P HA 0.125 nan 4.420 nan 0.000 0.268 3 P C -0.802 176.554 177.300 0.094 0.000 1.208 3 P CA 0.015 63.192 63.100 0.128 0.000 0.777 3 P CB 0.430 32.181 31.700 0.085 0.000 0.875 4 I N 0.728 121.294 120.570 -0.007 0.000 2.493 4 I HA 0.296 4.466 4.170 -0.000 0.000 0.298 4 I C -0.060 176.045 176.117 -0.020 0.000 0.998 4 I CA -0.371 60.888 61.300 -0.068 0.000 1.137 4 I CB 1.870 39.612 38.000 -0.430 0.000 1.310 4 I HN 0.156 nan 8.210 nan 0.000 0.445 5 S N 5.963 121.690 115.700 0.045 0.000 2.596 5 S HA 0.573 5.043 4.470 -0.000 0.000 0.318 5 S C -0.369 174.257 174.600 0.043 0.000 1.097 5 S CA -0.496 57.724 58.200 0.034 0.000 1.080 5 S CB 1.072 64.300 63.200 0.047 0.000 0.991 5 S HN 0.327 nan 8.310 nan 0.000 0.471 6 I N 3.739 124.315 120.570 0.009 0.000 2.396 6 I HA 0.423 4.592 4.170 -0.000 0.000 0.292 6 I C -0.577 175.555 176.117 0.024 0.000 0.999 6 I CA -0.377 60.932 61.300 0.015 0.000 1.310 6 I CB 0.919 38.905 38.000 -0.023 0.000 1.404 6 I HN 0.475 nan 8.210 nan 0.000 0.496 7 I N 5.263 125.857 120.570 0.040 0.000 2.468 7 I HA 0.340 4.510 4.170 -0.000 0.000 0.285 7 I C 0.370 176.506 176.117 0.031 0.000 1.039 7 I CA -0.412 60.909 61.300 0.035 0.000 1.074 7 I CB 1.849 39.877 38.000 0.045 0.000 1.228 7 I HN 0.580 nan 8.210 nan 0.000 0.436 8 G N 5.197 114.006 108.800 0.014 0.000 2.395 8 G HA2 0.545 4.505 3.960 -0.000 0.000 0.283 8 G HA3 0.545 4.505 3.960 -0.000 0.000 0.283 8 G C -0.564 174.343 174.900 0.011 0.000 1.178 8 G CA -0.247 44.856 45.100 0.004 0.000 0.837 8 G HN 0.358 nan 8.290 nan 0.000 0.518 9 V N 4.076 123.998 119.914 0.014 0.000 2.380 9 V HA 0.250 4.370 4.120 -0.000 0.000 0.268 9 V C -2.007 174.093 176.094 0.011 0.000 1.008 9 V CA -1.360 60.951 62.300 0.018 0.000 0.823 9 V CB 1.838 33.681 31.823 0.032 0.000 1.053 9 V HN 0.716 nan 8.190 nan 0.000 0.446 10 P HA 0.106 nan 4.420 nan 0.000 0.235 10 P C -0.323 176.978 177.300 0.002 0.000 1.720 10 P CA -0.030 63.068 63.100 -0.003 0.000 1.003 10 P CB 0.226 31.922 31.700 -0.007 0.000 1.968 11 M N 2.837 122.442 119.600 0.008 0.000 2.238 11 M HA 0.263 4.743 4.480 -0.000 0.000 0.350 11 M C 0.200 176.502 176.300 0.005 0.000 1.138 11 M CA -0.022 55.285 55.300 0.011 0.000 1.040 11 M CB 1.122 33.737 32.600 0.025 0.000 1.639 11 M HN -0.149 nan 8.290 nan 0.000 0.451 12 D N 3.195 123.591 120.400 -0.007 0.000 2.516 12 D HA 0.047 4.686 4.640 -0.000 0.000 0.241 12 D C 0.718 176.992 176.300 -0.043 0.000 1.246 12 D CA 0.196 54.182 54.000 -0.024 0.000 0.808 12 D CB -0.602 40.184 40.800 -0.024 0.000 1.147 12 D HN 0.682 nan 8.370 nan 0.000 0.527 13 L N 0.564 121.769 121.223 -0.029 0.000 2.551 13 L HA 0.216 4.556 4.340 -0.000 0.000 0.228 13 L C 2.160 179.003 176.870 -0.044 0.000 1.153 13 L CA 1.119 55.938 54.840 -0.035 0.000 0.851 13 L CB -0.081 41.965 42.059 -0.021 0.000 0.959 13 L HN 0.236 nan 8.230 nan 0.000 0.451 14 G N -0.437 108.338 108.800 -0.041 0.000 2.650 14 G HA2 0.036 3.996 3.960 -0.000 0.000 0.214 14 G HA3 0.036 3.996 3.960 -0.000 0.000 0.214 14 G C 0.465 175.253 174.900 -0.187 0.000 1.136 14 G CA 0.232 45.316 45.100 -0.027 0.000 0.789 14 G HN 0.475 nan 8.290 nan 0.000 0.536 15 Q N -2.452 117.182 119.800 -0.277 0.000 2.893 15 Q HA 0.505 4.845 4.340 -0.000 0.000 0.331 15 Q C 0.378 176.256 176.000 -0.205 0.000 0.893 15 Q CA -0.067 55.482 55.803 -0.423 0.000 0.783 15 Q CB 0.420 28.620 28.738 -0.898 0.000 1.440 15 Q HN -0.005 nan 8.270 nan 0.000 0.508 16 T N -3.283 111.171 114.554 -0.166 0.000 3.022 16 T HA 0.330 4.680 4.350 -0.000 0.000 0.250 16 T C 0.169 174.833 174.700 -0.060 0.000 1.060 16 T CA -0.325 61.724 62.100 -0.086 0.000 1.013 16 T CB 0.082 68.915 68.868 -0.058 0.000 0.982 16 T HN 0.333 nan 8.240 nan 0.000 0.508 17 R N 2.571 123.032 120.500 -0.065 0.000 2.267 17 R HA 0.385 4.725 4.340 -0.000 0.000 0.319 17 R C -0.083 176.200 176.300 -0.028 0.000 1.067 17 R CA -0.540 55.540 56.100 -0.033 0.000 0.936 17 R CB 0.618 30.906 30.300 -0.019 0.000 1.006 17 R HN 0.191 nan 8.270 nan 0.000 0.452 18 R N 0.513 121.003 120.500 -0.017 0.000 2.641 18 R HA 0.231 4.571 4.340 -0.000 0.000 0.269 18 R C 1.318 177.615 176.300 -0.004 0.000 1.074 18 R CA 0.468 56.561 56.100 -0.012 0.000 1.133 18 R CB 0.554 30.850 30.300 -0.007 0.000 1.029 18 R HN 0.956 nan 8.270 nan 0.000 0.488 19 G N -0.288 108.510 108.800 -0.002 0.000 2.307 19 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.210 19 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.210 19 G C 0.657 175.559 174.900 0.003 0.000 1.005 19 G CA 0.109 45.212 45.100 0.004 0.000 0.634 19 G HN 0.459 nan 8.290 nan 0.000 0.496 20 V N 2.826 122.740 119.914 0.001 0.000 3.078 20 V HA -0.001 4.119 4.120 -0.000 0.000 0.265 20 V C 2.355 178.448 176.094 -0.001 0.000 1.122 20 V CA 2.798 65.100 62.300 0.004 0.000 1.141 20 V CB -0.375 31.453 31.823 0.008 0.000 0.735 20 V HN 0.683 nan 8.190 nan 0.000 0.498 21 D N -0.755 119.643 120.400 -0.004 0.000 2.347 21 D HA -0.176 4.464 4.640 -0.000 0.000 0.215 21 D C 1.739 178.031 176.300 -0.013 0.000 0.976 21 D CA 0.837 54.833 54.000 -0.006 0.000 0.884 21 D CB -0.176 40.621 40.800 -0.005 0.000 0.915 21 D HN 0.534 nan 8.370 nan 0.000 0.526 22 M N 0.392 119.985 119.600 -0.013 0.000 2.556 22 M HA 0.186 4.666 4.480 -0.000 0.000 0.245 22 M C 2.152 178.425 176.300 -0.044 0.000 1.128 22 M CA 0.420 55.706 55.300 -0.023 0.000 1.069 22 M CB 0.399 32.998 32.600 -0.002 0.000 1.469 22 M HN 0.043 nan 8.290 nan 0.000 0.494 23 G N 2.300 111.082 108.800 -0.030 0.000 2.491 23 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 23 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 23 G C -1.022 173.841 174.900 -0.061 0.000 1.180 23 G CA 0.774 45.855 45.100 -0.032 0.000 0.774 23 G HN 0.323 nan 8.290 nan 0.000 0.562 24 P HA -0.067 nan 4.420 nan 0.000 0.215 24 P C 2.244 179.443 177.300 -0.170 0.000 1.157 24 P CA 1.822 64.871 63.100 -0.084 0.000 0.874 24 P CB -0.078 31.585 31.700 -0.062 0.000 0.790 25 S N -1.249 114.304 115.700 -0.244 0.000 2.436 25 S HA 0.004 4.474 4.470 -0.000 0.000 0.228 25 S C 1.961 176.145 174.600 -0.695 0.000 1.014 25 S CA 0.936 58.818 58.200 -0.531 0.000 0.950 25 S CB -0.828 62.052 63.200 -0.533 0.000 0.784 25 S HN 0.102 nan 8.310 nan 0.000 0.504 26 A N 1.453 124.088 122.820 -0.308 0.000 1.933 26 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 26 A C 2.082 179.609 177.584 -0.095 0.000 1.175 26 A CA 1.249 53.209 52.037 -0.127 0.000 0.628 26 A CB -0.500 18.480 19.000 -0.034 0.000 0.814 26 A HN 0.467 nan 8.150 nan 0.000 0.444 27 M N -1.416 118.114 119.600 -0.116 0.000 2.200 27 M HA -0.080 4.400 4.480 -0.000 0.000 0.265 27 M C 2.372 178.620 176.300 -0.088 0.000 1.066 27 M CA 1.115 56.366 55.300 -0.082 0.000 1.127 27 M CB -0.229 32.324 32.600 -0.080 0.000 1.379 27 M HN 0.348 nan 8.290 nan 0.000 0.420 28 R N -0.507 119.896 120.500 -0.162 0.000 2.081 28 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 28 R C 1.956 178.278 176.300 0.037 0.000 1.131 28 R CA 1.383 57.413 56.100 -0.115 0.000 0.960 28 R CB -0.301 29.873 30.300 -0.210 0.000 0.856 28 R HN 0.330 nan 8.270 nan 0.000 0.436 29 Y N -0.094 120.200 120.300 -0.011 0.000 2.421 29 Y HA 0.028 4.578 4.550 -0.000 0.000 0.292 29 Y C 2.083 177.977 175.900 -0.010 0.000 1.136 29 Y CA 0.172 58.266 58.100 -0.009 0.000 1.255 29 Y CB -0.574 37.884 38.460 -0.005 0.000 0.991 29 Y HN 0.076 nan 8.280 nan 0.000 0.552 30 A N -0.503 122.389 122.820 0.120 0.000 2.238 30 A HA 0.411 4.730 4.320 -0.000 0.000 0.208 30 A C 1.891 179.498 177.584 0.039 0.000 1.177 30 A CA 0.780 52.856 52.037 0.064 0.000 0.804 30 A CB -0.975 18.044 19.000 0.031 0.000 0.823 30 A HN 0.542 nan 8.150 nan 0.000 0.482 31 G N -1.446 107.380 108.800 0.045 0.000 2.165 31 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.226 31 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.226 31 G C 0.845 175.739 174.900 -0.011 0.000 1.035 31 G CA 0.532 45.645 45.100 0.023 0.000 0.744 31 G HN 0.940 nan 8.290 nan 0.000 0.501 32 V N 0.407 120.302 119.914 -0.032 0.000 2.332 32 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 32 V C 2.634 178.683 176.094 -0.074 0.000 1.055 32 V CA 2.436 64.692 62.300 -0.072 0.000 1.038 32 V CB -0.293 31.470 31.823 -0.100 0.000 0.651 32 V HN 0.522 nan 8.190 nan 0.000 0.450 33 I N -0.058 120.482 120.570 -0.049 0.000 2.202 33 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 33 I C 2.537 178.636 176.117 -0.030 0.000 1.091 33 I CA 2.016 63.289 61.300 -0.046 0.000 1.368 33 I CB -1.411 36.575 38.000 -0.023 0.000 1.058 33 I HN 0.492 nan 8.210 nan 0.000 0.410 34 E N 1.009 121.202 120.200 -0.011 0.000 2.077 34 E HA -0.285 4.064 4.350 -0.000 0.000 0.193 34 E C 2.323 178.922 176.600 -0.003 0.000 0.989 34 E CA 1.271 57.672 56.400 0.000 0.000 0.800 34 E CB 0.053 29.757 29.700 0.007 0.000 0.746 34 E HN 0.167 nan 8.360 nan 0.000 0.452 35 R N 0.547 121.039 120.500 -0.014 0.000 2.096 35 R HA -0.114 4.226 4.340 -0.000 0.000 0.240 35 R C 2.389 178.684 176.300 -0.010 0.000 1.139 35 R CA 1.439 57.531 56.100 -0.013 0.000 0.952 35 R CB -0.439 29.845 30.300 -0.026 0.000 0.854 35 R HN 0.238 nan 8.270 nan 0.000 0.436 36 L N -0.340 120.856 121.223 -0.044 0.000 2.179 36 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 36 L C 2.215 179.127 176.870 0.070 0.000 1.096 36 L CA 1.167 55.975 54.840 -0.053 0.000 0.779 36 L CB -0.450 41.445 42.059 -0.272 0.000 0.922 36 L HN 0.293 nan 8.230 nan 0.000 0.443 37 E N 0.327 120.550 120.200 0.038 0.000 2.110 37 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 37 E C 2.274 178.932 176.600 0.096 0.000 0.988 37 E CA 0.901 57.346 56.400 0.075 0.000 0.804 37 E CB -0.009 29.718 29.700 0.045 0.000 0.745 37 E HN 0.379 nan 8.360 nan 0.000 0.458 38 R N 0.291 120.820 120.500 0.048 0.000 2.152 38 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 38 R C 1.870 178.091 176.300 -0.132 0.000 1.117 38 R CA 0.671 56.770 56.100 -0.001 0.000 0.981 38 R CB -0.094 30.197 30.300 -0.015 0.000 0.870 38 R HN 0.187 nan 8.270 nan 0.000 0.451 39 L N 0.323 121.520 121.223 -0.045 0.000 2.645 39 L HA 0.033 4.373 4.340 -0.000 0.000 0.235 39 L C -0.230 176.504 176.870 -0.227 0.000 1.150 39 L CA 0.045 54.809 54.840 -0.126 0.000 0.911 39 L CB -0.233 41.934 42.059 0.181 0.000 1.077 39 L HN 0.352 nan 8.230 nan 0.000 0.438 40 H N -3.517 115.511 119.070 -0.070 0.000 2.936 40 H HA -0.196 4.360 4.556 -0.000 0.000 0.276 40 H C -0.383 174.833 175.328 -0.187 0.000 1.216 40 H CA 0.285 56.258 56.048 -0.125 0.000 1.132 40 H CB -2.573 27.097 29.762 -0.154 0.000 1.303 40 H HN 0.222 nan 8.280 nan 0.000 0.370 41 Y N 0.680 121.001 120.300 0.036 0.000 2.301 41 Y HA 0.279 4.828 4.550 -0.000 0.000 0.328 41 Y C 1.165 177.045 175.900 -0.033 0.000 1.242 41 Y CA -0.279 57.801 58.100 -0.033 0.000 1.323 41 Y CB 0.672 39.052 38.460 -0.133 0.000 1.266 41 Y HN 0.086 nan 8.280 nan 0.000 0.527 42 D N 2.824 123.318 120.400 0.156 0.000 2.411 42 D HA 0.206 4.846 4.640 -0.000 0.000 0.225 42 D C -1.288 175.048 176.300 0.059 0.000 1.156 42 D CA -0.207 53.839 54.000 0.077 0.000 0.874 42 D CB -0.021 40.812 40.800 0.056 0.000 1.034 42 D HN 0.369 nan 8.370 nan 0.000 0.502 43 I N 2.505 123.090 120.570 0.025 0.000 2.441 43 I HA 0.456 4.626 4.170 -0.000 0.000 0.295 43 I C -0.943 175.161 176.117 -0.021 0.000 0.994 43 I CA -0.550 60.730 61.300 -0.034 0.000 1.144 43 I CB 1.563 39.514 38.000 -0.082 0.000 1.314 43 I HN 0.383 nan 8.210 nan 0.000 0.445 44 E N 5.667 125.852 120.200 -0.026 0.000 2.272 44 E HA 0.265 4.615 4.350 -0.000 0.000 0.269 44 E C -1.778 174.813 176.600 -0.014 0.000 0.877 44 E CA -0.703 55.691 56.400 -0.010 0.000 0.755 44 E CB 1.440 31.142 29.700 0.003 0.000 1.192 44 E HN 0.576 nan 8.360 nan 0.000 0.422 45 D N 5.214 125.608 120.400 -0.009 0.000 2.454 45 D HA 0.190 4.829 4.640 -0.000 0.000 0.225 45 D C 0.568 176.869 176.300 0.001 0.000 1.081 45 D CA -0.391 53.604 54.000 -0.009 0.000 0.864 45 D CB 0.945 41.738 40.800 -0.011 0.000 1.040 45 D HN 0.551 nan 8.370 nan 0.000 0.517 46 L N 3.160 124.387 121.223 0.006 0.000 2.675 46 L HA 0.224 4.563 4.340 -0.000 0.000 0.239 46 L C 1.571 178.447 176.870 0.010 0.000 1.151 46 L CA 0.195 55.042 54.840 0.011 0.000 0.905 46 L CB -0.886 41.184 42.059 0.017 0.000 1.057 46 L HN 0.645 nan 8.230 nan 0.000 0.435 47 G N 0.419 109.222 108.800 0.005 0.000 2.553 47 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.242 47 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.242 47 G C -0.815 174.086 174.900 0.002 0.000 1.277 47 G CA -0.417 44.684 45.100 0.002 0.000 0.910 47 G HN 0.247 nan 8.290 nan 0.000 0.576 48 D N 0.138 120.539 120.400 0.003 0.000 2.342 48 D HA 0.594 5.234 4.640 -0.000 0.000 0.243 48 D C 0.469 176.775 176.300 0.009 0.000 1.019 48 D CA -0.559 53.444 54.000 0.003 0.000 0.864 48 D CB 1.313 42.111 40.800 -0.003 0.000 1.315 48 D HN 0.413 nan 8.370 nan 0.000 0.468 49 I N 2.563 123.141 120.570 0.013 0.000 2.496 49 I HA 0.171 4.341 4.170 -0.000 0.000 0.285 49 I C -2.023 174.101 176.117 0.012 0.000 1.080 49 I CA -2.152 59.157 61.300 0.016 0.000 1.404 49 I CB 0.067 38.080 38.000 0.021 0.000 1.403 49 I HN -0.019 nan 8.210 nan 0.000 0.539 50 P HA 0.220 nan 4.420 nan 0.000 0.271 50 P C -0.654 176.651 177.300 0.009 0.000 1.226 50 P CA -0.025 63.080 63.100 0.009 0.000 0.765 50 P CB 0.528 32.233 31.700 0.010 0.000 0.835 51 I N 2.662 123.236 120.570 0.006 0.000 2.404 51 I HA 0.411 4.581 4.170 -0.000 0.000 0.293 51 I C 1.081 177.199 176.117 0.002 0.000 0.992 51 I CA -0.532 60.772 61.300 0.005 0.000 1.149 51 I CB 1.301 39.304 38.000 0.004 0.000 1.315 51 I HN 0.366 nan 8.210 nan 0.000 0.446 52 G N 5.749 114.549 108.800 -0.000 0.000 2.528 52 G HA2 0.432 4.392 3.960 -0.000 0.000 0.289 52 G HA3 0.432 4.392 3.960 -0.000 0.000 0.289 52 G C -0.218 174.678 174.900 -0.007 0.000 1.192 52 G CA -0.597 44.501 45.100 -0.003 0.000 0.921 52 G HN 0.634 nan 8.290 nan 0.000 0.512 53 K N -0.092 120.303 120.400 -0.008 0.000 2.118 53 K HA 0.635 4.955 4.320 -0.000 0.000 0.267 53 K C -0.040 176.549 176.600 -0.018 0.000 0.991 53 K CA -0.434 55.846 56.287 -0.011 0.000 0.916 53 K CB 1.697 34.192 32.500 -0.009 0.000 1.041 53 K HN 0.463 nan 8.250 nan 0.000 0.455 54 A N 2.422 125.229 122.820 -0.022 0.000 2.425 54 A HA 0.095 4.415 4.320 -0.000 0.000 0.242 54 A C 0.276 177.837 177.584 -0.037 0.000 1.077 54 A CA -0.395 51.623 52.037 -0.030 0.000 0.781 54 A CB -0.114 18.866 19.000 -0.032 0.000 1.020 54 A HN 0.865 nan 8.150 nan 0.000 0.494 55 E N 1.804 121.974 120.200 -0.050 0.000 2.342 55 E HA 0.360 4.709 4.350 -0.000 0.000 0.257 55 E C -0.486 176.057 176.600 -0.096 0.000 1.150 55 E CA -0.867 55.493 56.400 -0.067 0.000 0.926 55 E CB 0.546 30.203 29.700 -0.073 0.000 1.074 55 E HN 0.545 nan 8.360 nan 0.000 0.449 56 R N 0.791 121.205 120.500 -0.144 0.000 2.486 56 R HA -0.086 4.253 4.340 -0.000 0.000 0.303 56 R C 0.972 177.115 176.300 -0.263 0.000 0.958 56 R CA -0.269 55.694 56.100 -0.227 0.000 1.077 56 R CB 0.176 30.227 30.300 -0.416 0.000 0.921 56 R HN 0.554 nan 8.270 nan 0.000 0.406 57 L N 5.141 126.294 121.223 -0.117 0.000 2.051 57 L HA -0.287 4.053 4.340 -0.000 0.000 0.214 57 L C 2.410 179.248 176.870 -0.053 0.000 1.076 57 L CA 2.025 56.832 54.840 -0.055 0.000 0.758 57 L CB -0.618 41.449 42.059 0.013 0.000 0.890 57 L HN 0.753 nan 8.230 nan 0.000 0.433 58 H N -0.595 118.472 119.070 -0.006 0.000 2.491 58 H HA -0.117 4.439 4.556 -0.000 0.000 0.290 58 H C 1.532 176.858 175.328 -0.004 0.000 1.050 58 H CA 1.287 57.332 56.048 -0.004 0.000 1.309 58 H CB -0.431 29.329 29.762 -0.003 0.000 1.392 58 H HN 0.740 nan 8.280 nan 0.000 0.554 59 E N 1.097 121.034 120.200 -0.438 0.000 2.479 59 E HA 0.054 4.403 4.350 -0.000 0.000 0.193 59 E C 0.212 176.735 176.600 -0.129 0.000 1.049 59 E CA -0.380 55.876 56.400 -0.240 0.000 0.870 59 E CB 0.236 29.756 29.700 -0.300 0.000 0.944 59 E HN 0.440 nan 8.360 nan 0.000 0.492 60 Q N 0.273 120.004 119.800 -0.115 0.000 2.354 60 Q HA 0.211 4.550 4.340 -0.000 0.000 0.244 60 Q C 1.044 177.019 176.000 -0.042 0.000 0.969 60 Q CA 0.182 55.942 55.803 -0.073 0.000 0.885 60 Q CB 1.358 30.056 28.738 -0.067 0.000 1.241 60 Q HN 0.352 nan 8.270 nan 0.000 0.461 61 G N 1.139 109.916 108.800 -0.039 0.000 2.421 61 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.217 61 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.217 61 G C 0.103 174.997 174.900 -0.011 0.000 1.143 61 G CA 0.478 45.567 45.100 -0.020 0.000 0.784 61 G HN 0.566 nan 8.290 nan 0.000 0.541 62 D N -1.552 118.834 120.400 -0.025 0.000 2.970 62 D HA 0.229 4.869 4.640 -0.000 0.000 0.230 62 D C 1.087 177.378 176.300 -0.015 0.000 1.276 62 D CA -0.069 53.925 54.000 -0.011 0.000 0.910 62 D CB 1.787 42.583 40.800 -0.008 0.000 1.590 62 D HN 0.047 nan 8.370 nan 0.000 0.551 63 S N 2.757 118.456 115.700 -0.002 0.000 2.489 63 S HA -0.029 4.441 4.470 -0.000 0.000 0.228 63 S C 1.303 175.902 174.600 -0.002 0.000 0.995 63 S CA 0.337 58.536 58.200 -0.001 0.000 0.934 63 S CB 0.073 63.277 63.200 0.007 0.000 0.771 63 S HN 0.460 nan 8.310 nan 0.000 0.522 64 R N 0.450 120.951 120.500 0.002 0.000 2.313 64 R HA 0.365 4.705 4.340 -0.000 0.000 0.199 64 R C -0.145 176.155 176.300 -0.001 0.000 0.958 64 R CA 0.352 56.456 56.100 0.005 0.000 1.047 64 R CB -0.133 30.176 30.300 0.015 0.000 0.955 64 R HN 0.377 nan 8.270 nan 0.000 0.481 65 L N 1.594 122.807 121.223 -0.017 0.000 2.511 65 L HA 0.312 4.652 4.340 -0.000 0.000 0.252 65 L C -0.627 176.214 176.870 -0.049 0.000 1.542 65 L CA -0.538 54.279 54.840 -0.039 0.000 0.822 65 L CB 0.995 43.007 42.059 -0.078 0.000 1.050 65 L HN -0.052 nan 8.230 nan 0.000 0.516 66 R N 1.674 122.155 120.500 -0.033 0.000 2.538 66 R HA 0.062 4.402 4.340 -0.000 0.000 0.282 66 R C 0.313 176.587 176.300 -0.043 0.000 1.009 66 R CA -0.082 55.996 56.100 -0.035 0.000 1.063 66 R CB 0.030 30.312 30.300 -0.029 0.000 0.945 66 R HN 0.430 nan 8.270 nan 0.000 0.414 67 N N 1.096 119.768 118.700 -0.047 0.000 2.725 67 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 67 N C 0.654 176.132 175.510 -0.054 0.000 1.103 67 N CA 0.803 53.825 53.050 -0.047 0.000 0.707 67 N CB -1.019 37.446 38.487 -0.038 0.000 1.043 67 N HN 0.524 nan 8.380 nan 0.000 0.553 68 L N 0.482 121.658 121.223 -0.078 0.000 2.013 68 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 68 L C 2.110 178.928 176.870 -0.086 0.000 1.073 68 L CA 2.048 56.823 54.840 -0.108 0.000 0.753 68 L CB -0.254 41.686 42.059 -0.198 0.000 0.890 68 L HN 0.217 nan 8.230 nan 0.000 0.432 69 K N -0.674 119.683 120.400 -0.073 0.000 2.002 69 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 69 K C 2.064 178.645 176.600 -0.031 0.000 1.048 69 K CA 1.506 57.764 56.287 -0.049 0.000 0.930 69 K CB -0.544 31.931 32.500 -0.041 0.000 0.714 69 K HN 0.496 nan 8.250 nan 0.000 0.438 70 A N 1.178 123.980 122.820 -0.030 0.000 1.933 70 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 70 A C 2.416 179.993 177.584 -0.012 0.000 1.175 70 A CA 1.488 53.514 52.037 -0.019 0.000 0.628 70 A CB -0.624 18.364 19.000 -0.020 0.000 0.814 70 A HN 0.089 nan 8.150 nan 0.000 0.444 71 V N -0.374 119.530 119.914 -0.016 0.000 2.358 71 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 71 V C 3.015 179.109 176.094 0.001 0.000 1.047 71 V CA 1.808 64.106 62.300 -0.004 0.000 1.035 71 V CB -1.083 30.737 31.823 -0.005 0.000 0.658 71 V HN 0.609 nan 8.190 nan 0.000 0.452 72 A N -0.604 122.210 122.820 -0.010 0.000 1.898 72 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 72 A C 2.188 179.775 177.584 0.005 0.000 1.181 72 A CA 1.659 53.695 52.037 -0.003 0.000 0.620 72 A CB -0.398 18.596 19.000 -0.010 0.000 0.819 72 A HN 0.589 nan 8.150 nan 0.000 0.442 73 E N -0.276 119.925 120.200 0.001 0.000 2.031 73 E HA -0.144 4.205 4.350 -0.000 0.000 0.193 73 E C 2.371 178.978 176.600 0.011 0.000 0.994 73 E CA 1.020 57.424 56.400 0.006 0.000 0.800 73 E CB -0.292 29.409 29.700 0.001 0.000 0.752 73 E HN 0.588 nan 8.360 nan 0.000 0.447 74 A N 1.662 124.489 122.820 0.011 0.000 1.940 74 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 74 A C 1.878 179.476 177.584 0.023 0.000 1.176 74 A CA 1.413 53.460 52.037 0.016 0.000 0.631 74 A CB -0.467 18.542 19.000 0.015 0.000 0.814 74 A HN 0.163 nan 8.150 nan 0.000 0.446 75 N N -0.318 118.397 118.700 0.023 0.000 2.244 75 N HA -0.105 4.635 4.740 -0.000 0.000 0.183 75 N C 1.568 177.095 175.510 0.028 0.000 1.016 75 N CA 1.080 54.148 53.050 0.029 0.000 0.866 75 N CB -0.215 38.289 38.487 0.028 0.000 0.980 75 N HN 0.463 nan 8.380 nan 0.000 0.430 76 E N 1.307 121.521 120.200 0.024 0.000 2.072 76 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 76 E C 1.786 178.406 176.600 0.034 0.000 0.985 76 E CA 0.829 57.246 56.400 0.028 0.000 0.801 76 E CB -0.035 29.679 29.700 0.024 0.000 0.750 76 E HN 0.399 nan 8.360 nan 0.000 0.452 77 K N 0.495 120.912 120.400 0.029 0.000 2.026 77 K HA -0.148 4.171 4.320 -0.000 0.000 0.208 77 K C 2.240 178.861 176.600 0.035 0.000 1.048 77 K CA 0.848 57.153 56.287 0.030 0.000 0.929 77 K CB -0.275 32.239 32.500 0.024 0.000 0.713 77 K HN -0.001 nan 8.250 nan 0.000 0.439 78 L N 1.287 122.532 121.223 0.037 0.000 2.012 78 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 78 L C 2.216 179.116 176.870 0.049 0.000 1.073 78 L CA 1.953 56.818 54.840 0.042 0.000 0.748 78 L CB -0.793 41.292 42.059 0.043 0.000 0.891 78 L HN 0.140 nan 8.230 nan 0.000 0.431 79 A N -0.487 122.365 122.820 0.052 0.000 1.940 79 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 79 A C 2.441 180.073 177.584 0.080 0.000 1.176 79 A CA 2.063 54.142 52.037 0.069 0.000 0.631 79 A CB -1.183 17.859 19.000 0.069 0.000 0.814 79 A HN 0.626 nan 8.150 nan 0.000 0.446 80 A N -0.377 122.482 122.820 0.065 0.000 1.897 80 A HA 0.246 4.566 4.320 -0.000 0.000 0.215 80 A C 2.502 180.122 177.584 0.059 0.000 1.181 80 A CA 1.873 53.948 52.037 0.063 0.000 0.620 80 A CB -0.962 18.068 19.000 0.049 0.000 0.821 80 A HN 1.025 nan 8.150 nan 0.000 0.443 81 A N -0.551 122.299 122.820 0.050 0.000 1.898 81 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 81 A C 2.222 179.833 177.584 0.046 0.000 1.181 81 A CA 1.744 53.807 52.037 0.043 0.000 0.620 81 A CB -0.870 18.153 19.000 0.038 0.000 0.819 81 A HN 0.354 nan 8.150 nan 0.000 0.442 82 V N 0.708 120.654 119.914 0.053 0.000 2.307 82 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 82 V C 2.431 178.559 176.094 0.058 0.000 1.045 82 V CA 2.359 64.689 62.300 0.050 0.000 1.024 82 V CB -0.777 31.076 31.823 0.050 0.000 0.651 82 V HN 0.702 nan 8.190 nan 0.000 0.449 83 D N -0.242 120.222 120.400 0.108 0.000 2.133 83 D HA -0.261 4.379 4.640 -0.000 0.000 0.195 83 D C 2.212 178.575 176.300 0.106 0.000 0.997 83 D CA 1.880 55.996 54.000 0.193 0.000 0.840 83 D CB -0.163 40.755 40.800 0.196 0.000 0.947 83 D HN 0.500 nan 8.370 nan 0.000 0.452 84 Q N -0.384 119.456 119.800 0.068 0.000 2.050 84 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 84 Q C 2.327 178.332 176.000 0.008 0.000 0.980 84 Q CA 1.380 57.207 55.803 0.039 0.000 0.840 84 Q CB 0.034 28.794 28.738 0.037 0.000 0.898 84 Q HN 0.216 nan 8.270 nan 0.000 0.424 85 V N 0.087 120.004 119.914 0.005 0.000 2.332 85 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 85 V C 2.323 178.391 176.094 -0.044 0.000 1.055 85 V CA 1.526 63.824 62.300 -0.003 0.000 1.038 85 V CB -0.425 31.407 31.823 0.015 0.000 0.651 85 V HN 0.243 nan 8.190 nan 0.000 0.450 86 V N -0.684 119.160 119.914 -0.117 0.000 2.295 86 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 86 V C 2.402 178.339 176.094 -0.261 0.000 1.049 86 V CA 2.071 64.217 62.300 -0.257 0.000 1.024 86 V CB -0.758 30.720 31.823 -0.576 0.000 0.648 86 V HN 0.553 nan 8.190 nan 0.000 0.447 87 Q N -0.415 119.265 119.800 -0.199 0.000 2.181 87 Q HA -0.160 4.180 4.340 -0.000 0.000 0.205 87 Q C 2.273 178.250 176.000 -0.038 0.000 0.980 87 Q CA 1.235 56.995 55.803 -0.071 0.000 0.862 87 Q CB -0.144 28.611 28.738 0.027 0.000 0.905 87 Q HN 0.558 nan 8.270 nan 0.000 0.429 88 R N -0.766 119.716 120.500 -0.029 0.000 2.313 88 R HA 0.034 4.374 4.340 -0.000 0.000 0.199 88 R C 0.808 177.107 176.300 -0.002 0.000 0.958 88 R CA 0.597 56.694 56.100 -0.006 0.000 1.047 88 R CB 0.300 30.604 30.300 0.005 0.000 0.955 88 R HN 0.360 nan 8.270 nan 0.000 0.481 89 G N 1.814 110.603 108.800 -0.018 0.000 2.147 89 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.244 89 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.244 89 G C -0.100 174.826 174.900 0.042 0.000 1.005 89 G CA 0.050 45.152 45.100 0.004 0.000 0.713 89 G HN 0.289 nan 8.290 nan 0.000 0.515 90 R N -1.218 119.308 120.500 0.043 0.000 2.787 90 R HA 0.647 4.987 4.340 -0.000 0.000 0.271 90 R C -0.493 175.891 176.300 0.140 0.000 0.993 90 R CA -1.021 55.137 56.100 0.097 0.000 0.993 90 R CB 1.169 31.514 30.300 0.075 0.000 1.155 90 R HN 0.152 nan 8.270 nan 0.000 0.486 91 F N 4.613 124.589 119.950 0.043 0.000 2.445 91 F HA 0.291 4.818 4.527 -0.000 0.000 0.359 91 F C -2.028 173.805 175.800 0.054 0.000 1.101 91 F CA -2.625 55.419 58.000 0.074 0.000 1.177 91 F CB 0.880 39.939 39.000 0.097 0.000 1.110 91 F HN 0.265 nan 8.300 nan 0.000 0.522 92 P HA 0.166 nan 4.420 nan 0.000 0.287 92 P C -1.212 176.216 177.300 0.214 0.000 1.307 92 P CA -0.331 62.806 63.100 0.063 0.000 0.777 92 P CB 1.638 33.319 31.700 -0.032 0.000 0.883 93 L N 6.243 127.664 121.223 0.330 0.000 2.301 93 L HA 0.314 4.654 4.340 -0.000 0.000 0.278 93 L C -0.905 176.096 176.870 0.219 0.000 1.022 93 L CA -0.648 54.424 54.840 0.386 0.000 0.854 93 L CB 1.169 43.407 42.059 0.298 0.000 1.226 93 L HN 0.037 nan 8.230 nan 0.000 0.429 94 V N 6.317 126.362 119.914 0.218 0.000 2.407 94 V HA 0.402 4.522 4.120 -0.000 0.000 0.278 94 V C 0.162 176.343 176.094 0.146 0.000 1.037 94 V CA -0.479 61.909 62.300 0.148 0.000 0.900 94 V CB 1.361 33.261 31.823 0.129 0.000 0.983 94 V HN 0.555 nan 8.190 nan 0.000 0.459 95 L N 4.938 126.216 121.223 0.092 0.000 2.305 95 L HA 0.757 5.097 4.340 -0.000 0.000 0.284 95 L C 0.722 177.616 176.870 0.040 0.000 1.013 95 L CA -0.191 54.692 54.840 0.072 0.000 0.819 95 L CB 1.472 43.547 42.059 0.027 0.000 1.227 95 L HN 0.755 nan 8.230 nan 0.000 0.417 96 G N 0.946 109.765 108.800 0.032 0.000 2.705 96 G HA2 0.755 4.715 3.960 -0.000 0.000 0.299 96 G HA3 0.755 4.715 3.960 -0.000 0.000 0.299 96 G C -0.214 174.689 174.900 0.004 0.000 1.315 96 G CA -0.490 44.619 45.100 0.014 0.000 1.045 96 G HN 0.912 nan 8.290 nan 0.000 0.517 97 G N -0.537 108.266 108.800 0.005 0.000 2.785 97 G HA2 0.307 4.266 3.960 -0.000 0.000 0.686 97 G HA3 0.307 4.266 3.960 -0.000 0.000 0.686 97 G C -0.358 174.558 174.900 0.026 0.000 1.155 97 G CA 0.129 45.238 45.100 0.015 0.000 0.760 97 G HN 1.289 nan 8.290 nan 0.000 0.624 98 D N -0.268 120.162 120.400 0.050 0.000 2.363 98 D HA 0.258 4.897 4.640 -0.000 0.000 0.240 98 D C 1.183 177.577 176.300 0.157 0.000 1.236 98 D CA -0.023 54.041 54.000 0.107 0.000 0.927 98 D CB 0.443 41.311 40.800 0.113 0.000 1.150 98 D HN 0.628 nan 8.370 nan 0.000 0.458 99 H N -1.150 118.000 119.070 0.134 0.000 2.560 99 H HA -0.112 4.444 4.556 -0.000 0.000 0.283 99 H C 1.667 177.083 175.328 0.147 0.000 1.028 99 H CA 0.749 56.859 56.048 0.103 0.000 1.221 99 H CB 0.302 30.121 29.762 0.095 0.000 1.363 99 H HN 0.493 nan 8.280 nan 0.000 0.594 100 S N 0.425 116.296 115.700 0.285 0.000 2.474 100 S HA -0.148 4.322 4.470 -0.000 0.000 0.235 100 S C 2.034 176.730 174.600 0.161 0.000 0.997 100 S CA 0.940 59.257 58.200 0.195 0.000 0.949 100 S CB -0.696 62.588 63.200 0.140 0.000 0.766 100 S HN 0.665 nan 8.310 nan 0.000 0.517 101 I N -0.684 119.983 120.570 0.161 0.000 2.830 101 I HA 0.174 4.344 4.170 -0.000 0.000 0.263 101 I C 2.365 178.569 176.117 0.145 0.000 1.230 101 I CA 0.808 62.182 61.300 0.122 0.000 1.480 101 I CB -0.680 37.375 38.000 0.092 0.000 1.095 101 I HN 0.268 nan 8.210 nan 0.000 0.455 102 A N 2.208 125.165 122.820 0.228 0.000 2.024 102 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 102 A C 2.276 179.963 177.584 0.171 0.000 1.164 102 A CA 1.753 53.943 52.037 0.255 0.000 0.643 102 A CB -0.875 18.381 19.000 0.426 0.000 0.806 102 A HN 0.586 nan 8.150 nan 0.000 0.451 103 I N -0.491 120.162 120.570 0.138 0.000 2.208 103 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 103 I C 2.673 178.812 176.117 0.037 0.000 1.097 103 I CA 1.293 62.635 61.300 0.070 0.000 1.363 103 I CB -0.579 37.452 38.000 0.051 0.000 1.051 103 I HN 0.400 nan 8.210 nan 0.000 0.413 104 G N -0.081 108.749 108.800 0.049 0.000 2.394 104 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.215 104 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.215 104 G C 1.651 176.571 174.900 0.034 0.000 1.165 104 G CA 1.123 46.246 45.100 0.038 0.000 0.784 104 G HN 0.275 nan 8.290 nan 0.000 0.535 105 T N 1.562 116.135 114.554 0.031 0.000 2.708 105 T HA -0.051 4.298 4.350 -0.000 0.000 0.266 105 T C 2.404 177.050 174.700 -0.091 0.000 1.037 105 T CA 0.892 62.984 62.100 -0.014 0.000 1.146 105 T CB -0.255 68.612 68.868 -0.001 0.000 0.865 105 T HN 0.117 nan 8.240 nan 0.000 0.435 106 L N 0.670 121.830 121.223 -0.105 0.000 2.131 106 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 106 L C 2.972 179.851 176.870 0.016 0.000 1.092 106 L CA 0.958 55.738 54.840 -0.100 0.000 0.759 106 L CB -0.590 41.451 42.059 -0.031 0.000 0.903 106 L HN 0.261 nan 8.230 nan 0.000 0.435 107 A N 0.036 122.864 122.820 0.014 0.000 1.930 107 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 107 A C 2.341 180.054 177.584 0.215 0.000 1.175 107 A CA 1.666 53.727 52.037 0.041 0.000 0.627 107 A CB -0.987 18.000 19.000 -0.023 0.000 0.815 107 A HN 0.434 nan 8.150 nan 0.000 0.443 108 G N -1.297 107.592 108.800 0.149 0.000 2.551 108 G HA2 0.131 4.091 3.960 -0.000 0.000 0.216 108 G HA3 0.131 4.091 3.960 -0.000 0.000 0.216 108 G C 1.328 176.386 174.900 0.263 0.000 1.137 108 G CA 1.081 46.292 45.100 0.186 0.000 0.798 108 G HN 0.297 nan 8.290 nan 0.000 0.536 109 V N 1.091 121.129 119.914 0.206 0.000 2.403 109 V HA 0.107 4.227 4.120 -0.000 0.000 0.239 109 V C 3.201 179.536 176.094 0.401 0.000 1.041 109 V CA 1.454 63.915 62.300 0.268 0.000 1.051 109 V CB -0.620 31.227 31.823 0.039 0.000 0.704 109 V HN 0.368 nan 8.190 nan 0.000 0.472 110 A N 1.666 124.658 122.820 0.287 0.000 1.971 110 A HA -0.340 3.979 4.320 -0.000 0.000 0.222 110 A C 2.147 179.891 177.584 0.265 0.000 1.182 110 A CA 2.733 54.958 52.037 0.313 0.000 0.649 110 A CB -0.678 18.500 19.000 0.297 0.000 0.818 110 A HN 0.776 nan 8.150 nan 0.000 0.458 111 K N -1.282 119.176 120.400 0.097 0.000 2.281 111 K HA -0.174 4.146 4.320 -0.000 0.000 0.203 111 K C 1.280 177.678 176.600 -0.335 0.000 1.046 111 K CA 1.717 57.796 56.287 -0.348 0.000 0.938 111 K CB -0.478 31.622 32.500 -0.668 0.000 0.737 111 K HN 0.684 nan 8.250 nan 0.000 0.458 112 H N -0.993 118.073 119.070 -0.007 0.000 2.539 112 H HA 0.128 4.684 4.556 -0.000 0.000 0.269 112 H C -0.395 174.689 175.328 -0.407 0.000 0.980 112 H CA 0.233 56.167 56.048 -0.189 0.000 1.152 112 H CB 0.082 29.703 29.762 -0.236 0.000 1.407 112 H HN 0.154 nan 8.280 nan 0.000 0.564 113 Y N -0.102 120.240 120.300 0.071 0.000 2.499 113 Y HA 0.174 4.723 4.550 -0.000 0.000 0.347 113 Y C 1.293 177.208 175.900 0.025 0.000 0.987 113 Y CA -0.869 57.261 58.100 0.050 0.000 1.044 113 Y CB 1.727 40.221 38.460 0.057 0.000 1.245 113 Y HN -0.135 nan 8.280 nan 0.000 0.461 114 E N 1.143 121.431 120.200 0.146 0.000 2.112 114 E HA 0.032 4.382 4.350 -0.000 0.000 0.190 114 E C -0.168 176.500 176.600 0.113 0.000 0.979 114 E CA 0.919 57.374 56.400 0.092 0.000 0.814 114 E CB 0.269 30.001 29.700 0.054 0.000 0.762 114 E HN 0.434 nan 8.360 nan 0.000 0.460 115 R N 0.778 121.342 120.500 0.106 0.000 2.855 115 R HA 0.209 4.549 4.340 -0.000 0.000 0.261 115 R C -1.459 174.812 176.300 -0.049 0.000 1.826 115 R CA -0.399 55.708 56.100 0.012 0.000 1.435 115 R CB 0.958 31.168 30.300 -0.149 0.000 1.383 115 R HN -0.036 nan 8.270 nan 0.000 0.583 116 L N 1.595 122.852 121.223 0.057 0.000 2.360 116 L HA 0.441 4.781 4.340 -0.000 0.000 0.276 116 L C 0.371 177.247 176.870 0.011 0.000 1.121 116 L CA 0.478 55.299 54.840 -0.032 0.000 0.845 116 L CB 1.000 43.047 42.059 -0.020 0.000 1.143 116 L HN 0.543 nan 8.230 nan 0.000 0.452 117 G N 4.318 113.102 108.800 -0.028 0.000 2.437 117 G HA2 0.604 4.564 3.960 -0.000 0.000 0.319 117 G HA3 0.604 4.564 3.960 -0.000 0.000 0.319 117 G C -1.423 173.555 174.900 0.130 0.000 1.158 117 G CA -0.509 44.637 45.100 0.077 0.000 0.899 117 G HN 0.574 nan 8.290 nan 0.000 0.502 118 V N 1.440 121.476 119.914 0.203 0.000 2.686 118 V HA 0.406 4.526 4.120 -0.000 0.000 0.306 118 V C -0.443 175.798 176.094 0.246 0.000 1.065 118 V CA -0.544 61.906 62.300 0.250 0.000 0.894 118 V CB 1.879 33.906 31.823 0.340 0.000 1.004 118 V HN 0.641 nan 8.190 nan 0.000 0.424 119 I N 3.870 124.558 120.570 0.196 0.000 2.354 119 I HA 0.302 4.472 4.170 -0.000 0.000 0.286 119 I C -0.761 175.494 176.117 0.230 0.000 1.007 119 I CA -0.237 61.177 61.300 0.190 0.000 1.167 119 I CB 1.318 39.380 38.000 0.104 0.000 1.320 119 I HN 0.653 nan 8.210 nan 0.000 0.458 120 W N 8.046 129.393 121.300 0.079 0.000 2.289 120 W HA 0.237 4.897 4.660 -0.000 0.000 0.342 120 W C -1.160 175.418 176.519 0.099 0.000 0.958 120 W CA -0.705 56.693 57.345 0.087 0.000 1.492 120 W CB 0.950 30.444 29.460 0.057 0.000 1.336 120 W HN 0.437 nan 8.180 nan 0.000 0.371 121 Y N 5.684 125.939 120.300 -0.076 0.000 2.585 121 Y HA 0.167 4.717 4.550 -0.000 0.000 0.354 121 Y C -0.099 175.752 175.900 -0.082 0.000 1.024 121 Y CA 1.133 59.186 58.100 -0.078 0.000 1.321 121 Y CB -0.046 38.307 38.460 -0.177 0.000 1.151 121 Y HN 0.276 nan 8.280 nan 0.000 0.525 122 D N 2.524 122.927 120.400 0.006 0.000 2.653 122 D HA 0.322 4.961 4.640 -0.000 0.000 0.258 122 D C -0.404 175.915 176.300 0.031 0.000 1.252 122 D CA -0.087 53.971 54.000 0.095 0.000 0.777 122 D CB 2.017 43.000 40.800 0.304 0.000 1.339 122 D HN 0.451 nan 8.370 nan 0.000 0.422 123 A N 1.057 123.883 122.820 0.011 0.000 2.132 123 A HA 0.161 4.481 4.320 -0.000 0.000 0.213 123 A C 0.291 177.682 177.584 -0.323 0.000 1.154 123 A CA 0.970 52.899 52.037 -0.180 0.000 0.753 123 A CB -0.186 18.652 19.000 -0.271 0.000 0.826 123 A HN 0.537 nan 8.150 nan 0.000 0.469 124 H N -3.722 115.391 119.070 0.072 0.000 2.754 124 H HA 0.558 5.114 4.556 -0.000 0.000 0.352 124 H C 1.425 176.790 175.328 0.062 0.000 1.213 124 H CA -0.031 56.043 56.048 0.045 0.000 1.244 124 H CB 1.338 31.112 29.762 0.019 0.000 1.843 124 H HN 0.026 nan 8.280 nan 0.000 0.587 125 G N -1.064 107.797 108.800 0.103 0.000 2.595 125 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.213 125 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.213 125 G C -0.293 174.452 174.900 -0.259 0.000 1.141 125 G CA 0.220 45.274 45.100 -0.076 0.000 0.806 125 G HN 0.770 nan 8.290 nan 0.000 0.530 126 D N -0.722 119.579 120.400 -0.165 0.000 2.751 126 D HA -0.161 4.479 4.640 -0.000 0.000 0.233 126 D C 1.261 177.295 176.300 -0.445 0.000 1.149 126 D CA 1.194 55.038 54.000 -0.261 0.000 0.682 126 D CB -1.551 39.164 40.800 -0.143 0.000 1.068 126 D HN 0.599 nan 8.370 nan 0.000 0.429 127 V N -2.940 116.690 119.914 -0.473 0.000 2.940 127 V HA 0.315 4.435 4.120 -0.000 0.000 0.366 127 V C 0.679 176.372 176.094 -0.668 0.000 1.353 127 V CA -0.813 61.046 62.300 -0.736 0.000 1.232 127 V CB 0.552 31.760 31.823 -1.025 0.000 1.278 127 V HN -0.060 nan 8.190 nan 0.000 0.546 128 N N 2.286 120.764 118.700 -0.371 0.000 2.463 128 N HA 0.635 5.375 4.740 -0.000 0.000 0.270 128 N C 0.419 175.825 175.510 -0.174 0.000 1.205 128 N CA 0.630 53.538 53.050 -0.237 0.000 0.974 128 N CB 1.987 40.391 38.487 -0.137 0.000 1.197 128 N HN 0.768 nan 8.380 nan 0.000 0.504 129 T N -3.884 110.618 114.554 -0.087 0.000 2.858 129 T HA 0.630 4.980 4.350 -0.000 0.000 0.285 129 T C 0.962 175.663 174.700 0.002 0.000 1.052 129 T CA -0.496 61.594 62.100 -0.016 0.000 1.009 129 T CB 1.016 69.904 68.868 0.033 0.000 1.241 129 T HN 0.296 nan 8.240 nan 0.000 0.542 130 A N -0.025 122.813 122.820 0.031 0.000 2.019 130 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 130 A C 1.994 179.593 177.584 0.024 0.000 1.164 130 A CA 1.609 53.664 52.037 0.031 0.000 0.644 130 A CB -1.050 17.983 19.000 0.054 0.000 0.805 130 A HN 0.867 nan 8.150 nan 0.000 0.449 131 E N -0.552 119.664 120.200 0.028 0.000 2.072 131 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 131 E C 2.237 178.844 176.600 0.011 0.000 0.982 131 E CA 1.798 58.212 56.400 0.023 0.000 0.803 131 E CB -0.346 29.372 29.700 0.031 0.000 0.755 131 E HN 0.779 nan 8.360 nan 0.000 0.453 132 T N -2.650 111.904 114.554 0.001 0.000 3.057 132 T HA 0.113 4.462 4.350 -0.000 0.000 0.254 132 T C 1.209 175.897 174.700 -0.019 0.000 1.094 132 T CA 0.036 62.129 62.100 -0.011 0.000 1.088 132 T CB 0.050 68.903 68.868 -0.025 0.000 0.934 132 T HN -0.005 nan 8.240 nan 0.000 0.497 133 S N 3.635 119.323 115.700 -0.020 0.000 2.525 133 S HA 0.186 4.656 4.470 -0.000 0.000 0.285 133 S C -1.004 173.593 174.600 -0.005 0.000 1.283 133 S CA -1.100 57.089 58.200 -0.018 0.000 1.072 133 S CB 0.801 63.994 63.200 -0.011 0.000 0.867 133 S HN 0.316 nan 8.310 nan 0.000 0.492 134 P HA 0.109 nan 4.420 nan 0.000 0.251 134 P C 0.606 177.912 177.300 0.009 0.000 1.223 134 P CA 0.217 63.319 63.100 0.004 0.000 0.796 134 P CB 0.215 31.918 31.700 0.005 0.000 1.068 135 S N -2.387 113.320 115.700 0.012 0.000 2.619 135 S HA 0.393 4.863 4.470 -0.000 0.000 0.238 135 S C 1.638 176.246 174.600 0.014 0.000 1.068 135 S CA 0.676 58.887 58.200 0.018 0.000 0.926 135 S CB -0.536 62.684 63.200 0.034 0.000 0.864 135 S HN 0.205 nan 8.310 nan 0.000 0.493 136 G N 2.059 110.868 108.800 0.014 0.000 2.159 136 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.256 136 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.256 136 G C -0.363 174.545 174.900 0.013 0.000 0.977 136 G CA 0.019 45.124 45.100 0.009 0.000 0.652 136 G HN 0.512 nan 8.290 nan 0.000 0.531 137 N N 0.425 119.148 118.700 0.038 0.000 2.411 137 N HA 0.414 5.154 4.740 -0.000 0.000 0.259 137 N C 1.712 177.298 175.510 0.126 0.000 1.103 137 N CA -0.357 52.730 53.050 0.061 0.000 0.954 137 N CB 0.852 39.392 38.487 0.087 0.000 1.085 137 N HN 0.235 nan 8.380 nan 0.000 0.485 138 I N 1.291 121.908 120.570 0.078 0.000 2.700 138 I HA -0.269 3.901 4.170 -0.000 0.000 0.261 138 I C 1.840 178.048 176.117 0.152 0.000 1.219 138 I CA 0.957 62.305 61.300 0.080 0.000 1.463 138 I CB -0.337 37.685 38.000 0.038 0.000 1.092 138 I HN 0.676 nan 8.210 nan 0.000 0.452 139 H N -0.520 118.562 119.070 0.019 0.000 2.561 139 H HA 0.050 4.606 4.556 -0.000 0.000 0.278 139 H C 1.819 177.173 175.328 0.043 0.000 1.014 139 H CA 0.651 56.736 56.048 0.062 0.000 1.211 139 H CB -0.179 29.628 29.762 0.073 0.000 1.365 139 H HN 0.251 nan 8.280 nan 0.000 0.594 140 G N 0.072 108.859 108.800 -0.022 0.000 3.393 140 G HA2 0.196 4.156 3.960 -0.000 0.000 0.255 140 G HA3 0.196 4.156 3.960 -0.000 0.000 0.255 140 G C 0.849 175.670 174.900 -0.132 0.000 1.097 140 G CA -0.277 44.717 45.100 -0.177 0.000 0.780 140 G HN 0.426 nan 8.290 nan 0.000 0.540 141 M N 0.330 119.881 119.600 -0.082 0.000 2.260 141 M HA 0.173 4.652 4.480 -0.000 0.000 0.326 141 M C -1.054 175.173 176.300 -0.122 0.000 0.930 141 M CA -0.388 54.842 55.300 -0.117 0.000 1.051 141 M CB 0.898 33.465 32.600 -0.055 0.000 1.748 141 M HN -0.076 nan 8.290 nan 0.000 0.606 142 P HA -0.198 nan 4.420 nan 0.000 0.216 142 P C 1.565 178.775 177.300 -0.148 0.000 1.150 142 P CA 1.248 64.336 63.100 -0.019 0.000 0.843 142 P CB 0.118 31.907 31.700 0.148 0.000 0.787 143 L N 0.213 121.149 121.223 -0.478 0.000 2.027 143 L HA -0.029 4.310 4.340 -0.000 0.000 0.206 143 L C 2.662 179.333 176.870 -0.331 0.000 1.074 143 L CA 2.082 56.506 54.840 -0.693 0.000 0.745 143 L CB -1.762 39.526 42.059 -1.284 0.000 0.898 143 L HN -0.070 nan 8.230 nan 0.000 0.433 144 A N -0.495 122.109 122.820 -0.360 0.000 1.877 144 A HA -0.136 4.183 4.320 -0.000 0.000 0.216 144 A C 2.459 180.077 177.584 0.057 0.000 1.186 144 A CA 2.044 53.958 52.037 -0.205 0.000 0.620 144 A CB -1.251 17.473 19.000 -0.460 0.000 0.822 144 A HN 0.565 nan 8.150 nan 0.000 0.443 145 A N -0.523 122.282 122.820 -0.025 0.000 1.908 145 A HA -0.114 4.205 4.320 -0.000 0.000 0.218 145 A C 2.416 179.996 177.584 -0.008 0.000 1.181 145 A CA 2.212 54.252 52.037 0.005 0.000 0.627 145 A CB -0.907 18.089 19.000 -0.007 0.000 0.818 145 A HN 0.473 nan 8.150 nan 0.000 0.445 146 S N -0.465 115.227 115.700 -0.014 0.000 2.423 146 S HA 0.025 4.494 4.470 -0.000 0.000 0.231 146 S C 1.513 176.123 174.600 0.017 0.000 1.014 146 S CA 0.968 59.161 58.200 -0.012 0.000 0.965 146 S CB -0.295 62.915 63.200 0.017 0.000 0.785 146 S HN 0.494 nan 8.310 nan 0.000 0.495 147 L N 0.567 121.846 121.223 0.093 0.000 2.599 147 L HA 0.168 4.507 4.340 -0.000 0.000 0.230 147 L C 1.635 178.523 176.870 0.031 0.000 1.141 147 L CA 0.446 55.401 54.840 0.192 0.000 0.877 147 L CB -0.260 42.068 42.059 0.448 0.000 1.009 147 L HN 0.517 nan 8.230 nan 0.000 0.447 148 G N -0.522 108.225 108.800 -0.089 0.000 2.144 148 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 148 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 148 G C -0.064 174.518 174.900 -0.530 0.000 0.988 148 G CA -0.568 44.328 45.100 -0.341 0.000 0.659 148 G HN 0.173 nan 8.290 nan 0.000 0.522 149 F N 0.833 120.817 119.950 0.057 0.000 2.402 149 F HA 0.671 5.198 4.527 -0.000 0.000 0.355 149 F C 0.920 176.738 175.800 0.030 0.000 1.123 149 F CA 0.350 58.400 58.000 0.082 0.000 1.021 149 F CB 1.854 41.002 39.000 0.247 0.000 1.160 149 F HN 0.660 nan 8.300 nan 0.000 0.451 150 G N 1.289 110.176 108.800 0.145 0.000 2.320 150 G HA2 0.001 3.961 3.960 -0.000 0.000 0.274 150 G HA3 0.001 3.961 3.960 -0.000 0.000 0.274 150 G C -1.766 173.176 174.900 0.070 0.000 1.324 150 G CA -1.211 43.950 45.100 0.102 0.000 0.957 150 G HN 0.681 nan 8.290 nan 0.000 0.481 151 H N 2.774 121.847 119.070 0.006 0.000 2.886 151 H HA 0.221 4.777 4.556 -0.000 0.000 0.329 151 H C -0.883 174.435 175.328 -0.017 0.000 1.044 151 H CA -0.316 55.730 56.048 -0.004 0.000 1.456 151 H CB 1.786 31.547 29.762 -0.003 0.000 1.464 151 H HN 0.209 nan 8.280 nan 0.000 0.573 152 P HA -0.176 nan 4.420 nan 0.000 0.218 152 P C 1.069 178.418 177.300 0.082 0.000 1.146 152 P CA 1.648 64.699 63.100 -0.083 0.000 0.813 152 P CB 0.037 31.627 31.700 -0.182 0.000 0.778 153 A N -0.423 122.619 122.820 0.371 0.000 2.019 153 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 153 A C 2.343 179.993 177.584 0.110 0.000 1.164 153 A CA 1.249 53.426 52.037 0.235 0.000 0.644 153 A CB -1.248 17.864 19.000 0.186 0.000 0.805 153 A HN 0.193 nan 8.150 nan 0.000 0.449 154 L N -1.165 120.132 121.223 0.123 0.000 2.316 154 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 154 L C 2.771 179.641 176.870 0.001 0.000 1.070 154 L CA 1.328 56.196 54.840 0.046 0.000 0.820 154 L CB -0.605 41.483 42.059 0.050 0.000 0.992 154 L HN 0.526 nan 8.230 nan 0.000 0.466 155 T N -3.558 110.992 114.554 -0.006 0.000 2.995 155 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 155 T C 1.565 176.200 174.700 -0.107 0.000 1.091 155 T CA 0.606 62.666 62.100 -0.066 0.000 1.128 155 T CB -0.011 68.808 68.868 -0.082 0.000 0.891 155 T HN 0.140 nan 8.240 nan 0.000 0.492 156 Q N 0.455 120.212 119.800 -0.072 0.000 2.247 156 Q HA 0.350 4.690 4.340 -0.000 0.000 0.204 156 Q C 0.380 176.333 176.000 -0.078 0.000 0.872 156 Q CA -0.261 55.494 55.803 -0.080 0.000 0.951 156 Q CB 0.132 28.848 28.738 -0.037 0.000 1.099 156 Q HN 0.513 nan 8.270 nan 0.000 0.501 157 I N 1.163 121.683 120.570 -0.083 0.000 2.826 157 I HA -0.082 4.088 4.170 -0.000 0.000 0.295 157 I C 1.475 177.544 176.117 -0.079 0.000 1.213 157 I CA 1.560 62.826 61.300 -0.057 0.000 1.436 157 I CB -0.341 37.630 38.000 -0.047 0.000 1.348 157 I HN 0.494 nan 8.210 nan 0.000 0.570 158 G N 4.805 113.616 108.800 0.018 0.000 2.179 158 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.260 158 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.260 158 G C 0.993 176.020 174.900 0.213 0.000 0.977 158 G CA 0.292 45.467 45.100 0.124 0.000 0.641 158 G HN 1.734 nan 8.290 nan 0.000 0.533 159 G N -1.696 107.171 108.800 0.111 0.000 2.160 159 G HA2 0.171 4.131 3.960 -0.000 0.000 0.244 159 G HA3 0.171 4.131 3.960 -0.000 0.000 0.244 159 G C 0.187 175.218 174.900 0.219 0.000 1.022 159 G CA 1.354 46.532 45.100 0.130 0.000 0.741 159 G HN 2.489 nan 8.290 nan 0.000 0.508 160 Y N -2.324 117.967 120.300 -0.015 0.000 2.656 160 Y HA 0.786 5.335 4.550 -0.000 0.000 0.334 160 Y C -0.375 175.512 175.900 -0.022 0.000 1.179 160 Y CA -1.291 56.796 58.100 -0.021 0.000 1.050 160 Y CB 0.881 39.328 38.460 -0.022 0.000 1.308 160 Y HN 1.193 nan 8.280 nan 0.000 0.456 161 S N 0.704 116.408 115.700 0.006 0.000 2.558 161 S HA 0.738 5.208 4.470 -0.000 0.000 0.277 161 S C -3.343 171.252 174.600 -0.008 0.000 1.143 161 S CA -1.001 57.138 58.200 -0.101 0.000 0.865 161 S CB 1.344 64.462 63.200 -0.137 0.000 1.102 161 S HN 0.911 nan 8.310 nan 0.000 0.454 162 P HA 0.613 nan 4.420 nan 0.000 0.280 162 P C -0.109 177.198 177.300 0.010 0.000 1.272 162 P CA -0.608 62.455 63.100 -0.060 0.000 0.819 162 P CB 1.096 32.761 31.700 -0.059 0.000 1.122 163 K N -0.056 120.327 120.400 -0.028 0.000 2.116 163 K HA 0.110 4.430 4.320 -0.000 0.000 0.203 163 K C 1.050 177.735 176.600 0.142 0.000 1.052 163 K CA 1.095 57.423 56.287 0.068 0.000 0.952 163 K CB -0.292 32.203 32.500 -0.007 0.000 0.729 163 K HN 0.533 nan 8.250 nan 0.000 0.446 164 I N -2.711 117.928 120.570 0.115 0.000 3.174 164 I HA 0.432 4.602 4.170 -0.000 0.000 0.313 164 I C -1.487 174.708 176.117 0.130 0.000 1.155 164 I CA -1.028 60.366 61.300 0.155 0.000 0.977 164 I CB 1.977 40.079 38.000 0.170 0.000 1.248 164 I HN -0.151 nan 8.210 nan 0.000 0.453 165 K N 2.707 123.187 120.400 0.132 0.000 2.123 165 K HA 0.493 4.813 4.320 -0.000 0.000 0.259 165 K C -2.107 174.490 176.600 -0.004 0.000 0.960 165 K CA -1.414 54.878 56.287 0.008 0.000 0.872 165 K CB 1.625 34.023 32.500 -0.171 0.000 1.079 165 K HN 0.299 nan 8.250 nan 0.000 0.440 166 P HA -0.258 nan 4.420 nan 0.000 0.216 166 P C 0.730 178.036 177.300 0.009 0.000 1.150 166 P CA 1.262 64.370 63.100 0.012 0.000 0.843 166 P CB 0.181 31.860 31.700 -0.034 0.000 0.787 167 E N -0.783 119.367 120.200 -0.083 0.000 2.516 167 E HA -0.180 4.170 4.350 -0.000 0.000 0.199 167 E C 0.454 177.143 176.600 0.149 0.000 1.069 167 E CA 1.070 57.466 56.400 -0.007 0.000 0.876 167 E CB -1.050 28.577 29.700 -0.122 0.000 0.843 167 E HN 0.522 nan 8.360 nan 0.000 0.530 168 H N -0.166 119.004 119.070 0.167 0.000 2.528 168 H HA 0.327 4.882 4.556 -0.000 0.000 0.282 168 H C -0.450 175.001 175.328 0.205 0.000 1.097 168 H CA -0.586 55.565 56.048 0.171 0.000 1.121 168 H CB 1.181 31.003 29.762 0.101 0.000 1.590 168 H HN -0.091 nan 8.280 nan 0.000 0.553 169 V N 1.852 121.942 119.914 0.294 0.000 2.513 169 V HA 0.293 4.412 4.120 -0.000 0.000 0.299 169 V C -0.271 175.935 176.094 0.186 0.000 1.035 169 V CA -0.832 61.600 62.300 0.220 0.000 0.889 169 V CB 2.422 34.325 31.823 0.135 0.000 0.988 169 V HN -0.044 nan 8.190 nan 0.000 0.440 170 V N 5.871 125.901 119.914 0.192 0.000 2.482 170 V HA 0.448 4.568 4.120 -0.000 0.000 0.295 170 V C -0.433 175.777 176.094 0.194 0.000 1.026 170 V CA -0.434 61.960 62.300 0.157 0.000 0.856 170 V CB 1.657 33.593 31.823 0.189 0.000 1.001 170 V HN 0.645 nan 8.190 nan 0.000 0.424 171 L N 6.001 127.312 121.223 0.147 0.000 2.292 171 L HA 0.607 4.947 4.340 -0.000 0.000 0.284 171 L C -0.527 176.441 176.870 0.163 0.000 1.065 171 L CA -0.081 54.859 54.840 0.167 0.000 0.806 171 L CB 1.237 43.345 42.059 0.082 0.000 1.175 171 L HN 0.489 nan 8.230 nan 0.000 0.431 172 I N 2.428 123.061 120.570 0.104 0.000 2.499 172 I HA 0.420 4.589 4.170 -0.000 0.000 0.288 172 I C 0.717 176.708 176.117 -0.209 0.000 1.048 172 I CA -0.393 60.892 61.300 -0.025 0.000 1.062 172 I CB 1.912 39.848 38.000 -0.107 0.000 1.238 172 I HN 0.792 nan 8.210 nan 0.000 0.426 173 G N 4.144 112.844 108.800 -0.166 0.000 2.157 173 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.239 173 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.239 173 G C 0.078 174.910 174.900 -0.114 0.000 0.982 173 G CA -0.310 44.668 45.100 -0.204 0.000 0.650 173 G HN 0.436 nan 8.290 nan 0.000 0.527 174 V N 1.248 121.129 119.914 -0.055 0.000 2.673 174 V HA 0.420 4.540 4.120 -0.000 0.000 0.303 174 V C 1.451 177.507 176.094 -0.063 0.000 1.046 174 V CA 1.368 63.640 62.300 -0.048 0.000 1.126 174 V CB 1.136 32.952 31.823 -0.012 0.000 0.934 174 V HN 0.733 nan 8.190 nan 0.000 0.487 175 R N 1.493 121.930 120.500 -0.105 0.000 2.468 175 R HA 0.300 4.639 4.340 -0.000 0.000 0.352 175 R C -0.024 176.211 176.300 -0.108 0.000 0.858 175 R CA -0.064 55.983 56.100 -0.089 0.000 1.108 175 R CB 0.502 30.752 30.300 -0.083 0.000 1.741 175 R HN 0.521 nan 8.270 nan 0.000 0.504 176 S N 1.358 116.974 115.700 -0.140 0.000 2.511 176 S HA 0.475 4.945 4.470 -0.000 0.000 0.233 176 S C -1.310 173.293 174.600 0.006 0.000 1.104 176 S CA -0.569 57.579 58.200 -0.087 0.000 1.129 176 S CB 0.566 63.667 63.200 -0.164 0.000 1.159 176 S HN 0.276 nan 8.310 nan 0.000 0.451 177 L N 3.402 124.630 121.223 0.008 0.000 2.365 177 L HA 0.611 4.951 4.340 -0.000 0.000 0.273 177 L C -0.437 176.438 176.870 0.008 0.000 1.000 177 L CA -1.017 53.829 54.840 0.011 0.000 0.819 177 L CB 1.814 43.864 42.059 -0.015 0.000 1.284 177 L HN 0.502 nan 8.230 nan 0.000 0.418 178 D N 1.663 122.065 120.400 0.003 0.000 2.344 178 D HA 0.047 4.687 4.640 -0.000 0.000 0.244 178 D C 0.827 177.119 176.300 -0.013 0.000 1.134 178 D CA -0.380 53.618 54.000 -0.004 0.000 0.930 178 D CB 1.408 42.201 40.800 -0.012 0.000 1.175 178 D HN 0.447 nan 8.370 nan 0.000 0.437 179 E N 1.256 121.450 120.200 -0.010 0.000 2.097 179 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 179 E C 1.994 178.588 176.600 -0.010 0.000 1.000 179 E CA 1.173 57.567 56.400 -0.012 0.000 0.804 179 E CB -0.492 29.203 29.700 -0.010 0.000 0.740 179 E HN 0.706 nan 8.360 nan 0.000 0.454 180 G N 1.201 109.995 108.800 -0.011 0.000 2.422 180 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 180 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 180 G C 1.430 176.333 174.900 0.005 0.000 1.146 180 G CA 0.777 45.874 45.100 -0.004 0.000 0.769 180 G HN 0.314 nan 8.290 nan 0.000 0.547 181 E N 0.319 120.502 120.200 -0.028 0.000 2.107 181 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 181 E C 2.465 179.072 176.600 0.012 0.000 0.982 181 E CA 0.652 57.025 56.400 -0.045 0.000 0.809 181 E CB -0.045 29.598 29.700 -0.095 0.000 0.756 181 E HN 0.378 nan 8.360 nan 0.000 0.459 182 K N 1.147 121.545 120.400 -0.004 0.000 2.097 182 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 182 K C 2.191 178.788 176.600 -0.005 0.000 1.050 182 K CA 0.947 57.228 56.287 -0.010 0.000 0.938 182 K CB -0.051 32.436 32.500 -0.022 0.000 0.718 182 K HN -0.045 nan 8.250 nan 0.000 0.442 183 K N 0.648 121.050 120.400 0.002 0.000 2.057 183 K HA -0.158 4.161 4.320 -0.000 0.000 0.206 183 K C 2.045 178.634 176.600 -0.019 0.000 1.050 183 K CA 1.101 57.379 56.287 -0.016 0.000 0.935 183 K CB -0.166 32.326 32.500 -0.014 0.000 0.715 183 K HN 0.005 nan 8.250 nan 0.000 0.439 184 F N 1.912 121.774 119.950 -0.147 0.000 2.069 184 F HA -0.204 4.322 4.527 -0.000 0.000 0.298 184 F C 1.873 177.552 175.800 -0.202 0.000 1.113 184 F CA 1.648 59.523 58.000 -0.208 0.000 1.214 184 F CB -0.219 38.646 39.000 -0.225 0.000 0.978 184 F HN -0.025 nan 8.300 nan 0.000 0.474 185 I N 0.003 120.675 120.570 0.170 0.000 2.163 185 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 185 I C 2.736 178.805 176.117 -0.080 0.000 1.085 185 I CA 1.627 62.958 61.300 0.051 0.000 1.347 185 I CB -0.586 37.431 38.000 0.028 0.000 1.044 185 I HN 0.135 nan 8.210 nan 0.000 0.408 186 R N 1.189 121.642 120.500 -0.078 0.000 2.073 186 R HA -0.203 4.137 4.340 -0.000 0.000 0.234 186 R C 2.114 178.335 176.300 -0.132 0.000 1.134 186 R CA 1.912 57.954 56.100 -0.096 0.000 0.952 186 R CB -0.137 30.117 30.300 -0.076 0.000 0.850 186 R HN 0.425 nan 8.270 nan 0.000 0.433 187 E N -0.151 119.944 120.200 -0.175 0.000 2.107 187 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 187 E C 1.695 178.129 176.600 -0.277 0.000 0.982 187 E CA 0.708 56.981 56.400 -0.212 0.000 0.809 187 E CB 0.178 29.741 29.700 -0.228 0.000 0.756 187 E HN 0.167 nan 8.360 nan 0.000 0.459 188 K N -0.191 119.969 120.400 -0.400 0.000 2.459 188 K HA 0.043 4.363 4.320 -0.000 0.000 0.193 188 K C 1.047 177.519 176.600 -0.214 0.000 1.030 188 K CA 0.710 56.754 56.287 -0.405 0.000 1.026 188 K CB 0.239 32.340 32.500 -0.664 0.000 0.809 188 K HN 0.254 nan 8.250 nan 0.000 0.504 189 G N 2.350 111.050 108.800 -0.167 0.000 2.246 189 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.273 189 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.273 189 G C -0.006 174.846 174.900 -0.080 0.000 1.055 189 G CA -0.041 44.996 45.100 -0.105 0.000 0.851 189 G HN 0.297 nan 8.290 nan 0.000 0.500 190 I N 0.091 120.611 120.570 -0.084 0.000 2.441 190 I HA 0.188 4.358 4.170 -0.000 0.000 0.287 190 I C 1.069 177.130 176.117 -0.094 0.000 1.049 190 I CA -0.362 60.907 61.300 -0.051 0.000 1.381 190 I CB 1.064 39.055 38.000 -0.015 0.000 1.409 190 I HN 0.090 nan 8.210 nan 0.000 0.523 191 K N 7.387 127.714 120.400 -0.122 0.000 2.416 191 K HA 0.361 4.681 4.320 -0.000 0.000 0.283 191 K C -0.826 175.646 176.600 -0.213 0.000 1.037 191 K CA 0.025 56.159 56.287 -0.254 0.000 0.995 191 K CB 0.585 32.832 32.500 -0.421 0.000 0.938 191 K HN 0.562 nan 8.250 nan 0.000 0.475 192 I N 4.253 124.635 120.570 -0.314 0.000 2.569 192 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 192 I C -1.814 174.087 176.117 -0.360 0.000 1.088 192 I CA -0.941 60.228 61.300 -0.219 0.000 1.047 192 I CB 1.232 39.162 38.000 -0.117 0.000 1.237 192 I HN 0.620 nan 8.210 nan 0.000 0.421 193 Y N 5.935 126.208 120.300 -0.044 0.000 2.575 193 Y HA 0.320 4.870 4.550 -0.000 0.000 0.326 193 Y C 0.852 176.726 175.900 -0.043 0.000 0.979 193 Y CA -0.547 57.528 58.100 -0.041 0.000 1.286 193 Y CB 1.486 39.915 38.460 -0.052 0.000 1.093 193 Y HN 0.601 nan 8.280 nan 0.000 0.501 194 T N -1.297 113.309 114.554 0.086 0.000 2.732 194 T HA 0.091 4.441 4.350 -0.000 0.000 0.287 194 T C 1.479 176.215 174.700 0.060 0.000 0.993 194 T CA -0.752 61.378 62.100 0.050 0.000 0.966 194 T CB 0.681 69.570 68.868 0.035 0.000 1.047 194 T HN 0.470 nan 8.240 nan 0.000 0.527 195 M N -0.005 119.613 119.600 0.030 0.000 2.358 195 M HA -0.050 4.430 4.480 -0.000 0.000 0.264 195 M C 2.020 178.350 176.300 0.049 0.000 1.064 195 M CA 1.566 56.877 55.300 0.018 0.000 1.093 195 M CB -1.939 30.661 32.600 -0.001 0.000 1.401 195 M HN 0.962 nan 8.290 nan 0.000 0.440 196 H N 0.626 119.693 119.070 -0.004 0.000 2.321 196 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 196 H C 1.747 177.086 175.328 0.018 0.000 1.087 196 H CA 2.391 58.440 56.048 0.001 0.000 1.319 196 H CB 0.168 29.927 29.762 -0.006 0.000 1.379 196 H HN 0.292 nan 8.280 nan 0.000 0.501 197 E N -0.369 119.868 120.200 0.062 0.000 2.106 197 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 197 E C 2.473 179.076 176.600 0.006 0.000 0.984 197 E CA 1.162 57.591 56.400 0.050 0.000 0.806 197 E CB -0.122 29.721 29.700 0.238 0.000 0.750 197 E HN 0.314 nan 8.360 nan 0.000 0.458 198 V N 1.467 121.385 119.914 0.007 0.000 2.358 198 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 198 V C 1.555 177.614 176.094 -0.058 0.000 1.047 198 V CA 1.876 64.154 62.300 -0.037 0.000 1.035 198 V CB -0.408 31.387 31.823 -0.046 0.000 0.658 198 V HN 0.228 nan 8.190 nan 0.000 0.452 199 D N -0.395 119.961 120.400 -0.073 0.000 2.117 199 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 199 D C 2.344 178.574 176.300 -0.117 0.000 0.982 199 D CA 1.179 55.129 54.000 -0.084 0.000 0.828 199 D CB -0.089 40.662 40.800 -0.082 0.000 0.967 199 D HN 0.321 nan 8.370 nan 0.000 0.464 200 R N 0.024 120.408 120.500 -0.193 0.000 2.062 200 R HA 0.062 4.402 4.340 -0.000 0.000 0.226 200 R C 2.294 178.536 176.300 -0.098 0.000 1.125 200 R CA 0.643 56.626 56.100 -0.195 0.000 0.966 200 R CB 0.042 30.129 30.300 -0.355 0.000 0.861 200 R HN 0.138 nan 8.270 nan 0.000 0.433 201 L N -0.868 120.313 121.223 -0.069 0.000 2.298 201 L HA 0.311 4.651 4.340 -0.000 0.000 0.209 201 L C 0.735 177.580 176.870 -0.042 0.000 1.084 201 L CA 0.306 55.125 54.840 -0.035 0.000 0.816 201 L CB 0.064 42.121 42.059 -0.003 0.000 0.967 201 L HN 0.451 nan 8.230 nan 0.000 0.460 202 G N -0.073 108.696 108.800 -0.052 0.000 2.712 202 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.686 202 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.686 202 G C -0.073 174.789 174.900 -0.064 0.000 1.181 202 G CA -0.101 44.971 45.100 -0.047 0.000 0.762 202 G HN -0.023 nan 8.290 nan 0.000 0.641 203 M N 1.355 120.922 119.600 -0.055 0.000 2.108 203 M HA -0.027 4.453 4.480 -0.000 0.000 0.261 203 M C 2.653 178.910 176.300 -0.072 0.000 1.066 203 M CA 3.349 58.609 55.300 -0.066 0.000 1.107 203 M CB -0.921 31.660 32.600 -0.031 0.000 1.356 203 M HN 0.820 nan 8.290 nan 0.000 0.406 204 T N -0.093 114.432 114.554 -0.049 0.000 2.635 204 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 204 T C 1.878 176.543 174.700 -0.059 0.000 1.040 204 T CA 2.017 64.091 62.100 -0.043 0.000 1.156 204 T CB -0.399 68.454 68.868 -0.026 0.000 0.863 204 T HN 0.481 nan 8.240 nan 0.000 0.430 205 R N 0.463 120.925 120.500 -0.064 0.000 2.092 205 R HA -0.045 4.295 4.340 -0.000 0.000 0.231 205 R C 2.333 178.551 176.300 -0.137 0.000 1.119 205 R CA 0.988 57.049 56.100 -0.066 0.000 0.970 205 R CB -0.466 29.811 30.300 -0.038 0.000 0.864 205 R HN 0.228 nan 8.270 nan 0.000 0.440 206 V N 0.960 120.735 119.914 -0.232 0.000 2.343 206 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 206 V C 2.392 178.231 176.094 -0.426 0.000 1.051 206 V CA 1.538 63.517 62.300 -0.535 0.000 1.036 206 V CB -0.316 31.169 31.823 -0.564 0.000 0.654 206 V HN 0.365 nan 8.190 nan 0.000 0.451 207 M N -0.665 118.806 119.600 -0.216 0.000 2.132 207 M HA -0.109 4.371 4.480 -0.000 0.000 0.263 207 M C 2.133 178.392 176.300 -0.067 0.000 1.065 207 M CA 1.432 56.662 55.300 -0.117 0.000 1.122 207 M CB -1.226 31.338 32.600 -0.060 0.000 1.365 207 M HN 0.428 nan 8.290 nan 0.000 0.411 208 E N 0.154 120.320 120.200 -0.056 0.000 2.058 208 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 208 E C 1.982 178.590 176.600 0.013 0.000 0.997 208 E CA 1.346 57.737 56.400 -0.014 0.000 0.801 208 E CB -0.104 29.591 29.700 -0.009 0.000 0.746 208 E HN 0.584 nan 8.360 nan 0.000 0.450 209 E N 0.009 120.208 120.200 -0.001 0.000 2.077 209 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 209 E C 2.206 178.881 176.600 0.124 0.000 0.989 209 E CA 1.392 57.836 56.400 0.072 0.000 0.800 209 E CB -0.075 29.685 29.700 0.100 0.000 0.746 209 E HN 0.167 nan 8.360 nan 0.000 0.452 210 T N 1.497 116.079 114.554 0.046 0.000 2.674 210 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 210 T C 2.006 176.804 174.700 0.163 0.000 1.039 210 T CA 1.046 63.217 62.100 0.119 0.000 1.150 210 T CB -0.224 68.660 68.868 0.026 0.000 0.864 210 T HN 0.102 nan 8.240 nan 0.000 0.427 211 I N 1.283 121.909 120.570 0.092 0.000 2.179 211 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 211 I C 2.918 179.096 176.117 0.103 0.000 1.088 211 I CA 1.234 62.585 61.300 0.084 0.000 1.357 211 I CB -0.501 37.526 38.000 0.045 0.000 1.051 211 I HN 0.194 nan 8.210 nan 0.000 0.409 212 A N 0.039 122.925 122.820 0.109 0.000 1.902 212 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 212 A C 2.303 179.973 177.584 0.143 0.000 1.181 212 A CA 1.527 53.628 52.037 0.106 0.000 0.623 212 A CB -1.026 18.033 19.000 0.098 0.000 0.818 212 A HN 0.534 nan 8.150 nan 0.000 0.443 213 Y N 0.468 120.809 120.300 0.068 0.000 2.145 213 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 213 Y C 1.971 177.918 175.900 0.077 0.000 1.145 213 Y CA 2.036 60.184 58.100 0.081 0.000 1.148 213 Y CB -0.243 38.283 38.460 0.110 0.000 0.981 213 Y HN 0.211 nan 8.280 nan 0.000 0.507 214 L N 0.205 121.535 121.223 0.179 0.000 2.072 214 L HA -0.178 4.161 4.340 -0.000 0.000 0.205 214 L C 2.585 179.441 176.870 -0.023 0.000 1.079 214 L CA 1.608 56.481 54.840 0.055 0.000 0.752 214 L CB -0.618 41.530 42.059 0.148 0.000 0.906 214 L HN 0.133 nan 8.230 nan 0.000 0.436 215 K N 0.653 121.063 120.400 0.018 0.000 2.160 215 K HA -0.267 4.053 4.320 -0.000 0.000 0.206 215 K C 1.911 178.498 176.600 -0.022 0.000 1.047 215 K CA 1.678 57.969 56.287 0.006 0.000 0.930 215 K CB 0.025 32.541 32.500 0.027 0.000 0.720 215 K HN 0.274 nan 8.250 nan 0.000 0.450 216 E N 0.270 120.443 120.200 -0.044 0.000 2.482 216 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 216 E C 1.020 177.563 176.600 -0.096 0.000 1.047 216 E CA 0.447 56.810 56.400 -0.061 0.000 0.869 216 E CB 0.273 29.937 29.700 -0.060 0.000 0.836 216 E HN 0.349 nan 8.360 nan 0.000 0.520 217 R N -0.658 119.758 120.500 -0.139 0.000 2.496 217 R HA 0.110 4.450 4.340 -0.000 0.000 0.369 217 R C -0.324 175.825 176.300 -0.251 0.000 0.896 217 R CA 0.099 56.110 56.100 -0.149 0.000 1.147 217 R CB 0.252 30.468 30.300 -0.140 0.000 1.697 217 R HN 0.008 nan 8.270 nan 0.000 0.518 218 T N -1.411 113.017 114.554 -0.211 0.000 2.916 218 T HA 0.321 4.671 4.350 -0.000 0.000 0.292 218 T C -0.120 174.533 174.700 -0.078 0.000 1.064 218 T CA -0.475 61.484 62.100 -0.236 0.000 1.011 218 T CB 2.087 70.823 68.868 -0.221 0.000 1.152 218 T HN 0.114 nan 8.240 nan 0.000 0.510 219 D N -1.014 119.380 120.400 -0.010 0.000 2.431 219 D HA 0.357 4.997 4.640 -0.000 0.000 0.213 219 D C 0.658 177.077 176.300 0.198 0.000 1.130 219 D CA -0.273 53.788 54.000 0.102 0.000 0.834 219 D CB 0.165 41.048 40.800 0.138 0.000 0.985 219 D HN 1.018 nan 8.370 nan 0.000 0.504 220 G N -0.762 108.050 108.800 0.021 0.000 2.655 220 G HA2 0.469 4.429 3.960 -0.000 0.000 0.296 220 G HA3 0.469 4.429 3.960 -0.000 0.000 0.296 220 G C -1.982 172.783 174.900 -0.225 0.000 1.485 220 G CA -0.647 44.338 45.100 -0.191 0.000 0.869 220 G HN 0.031 nan 8.290 nan 0.000 0.540 221 V N 1.368 121.188 119.914 -0.157 0.000 2.577 221 V HA 0.489 4.609 4.120 -0.000 0.000 0.303 221 V C -0.735 175.339 176.094 -0.033 0.000 1.042 221 V CA -0.847 61.416 62.300 -0.062 0.000 0.872 221 V CB 1.679 33.503 31.823 0.002 0.000 0.998 221 V HN 1.007 nan 8.190 nan 0.000 0.423 222 H N 4.563 123.578 119.070 -0.093 0.000 2.488 222 H HA 0.657 5.212 4.556 -0.000 0.000 0.322 222 H C -0.869 174.448 175.328 -0.017 0.000 1.078 222 H CA -0.566 55.439 56.048 -0.072 0.000 1.260 222 H CB 1.542 31.271 29.762 -0.055 0.000 1.425 222 H HN 0.575 nan 8.280 nan 0.000 0.471 223 L N 4.539 125.424 121.223 -0.564 0.000 2.257 223 L HA 0.372 4.712 4.340 -0.000 0.000 0.290 223 L C -0.519 175.869 176.870 -0.803 0.000 1.044 223 L CA 0.185 54.725 54.840 -0.499 0.000 0.810 223 L CB 1.163 43.013 42.059 -0.349 0.000 1.193 223 L HN 0.613 nan 8.230 nan 0.000 0.425 224 S N 6.234 121.587 115.700 -0.578 0.000 2.577 224 S HA 0.464 4.934 4.470 -0.000 0.000 0.294 224 S C -0.783 173.448 174.600 -0.615 0.000 1.161 224 S CA -0.594 57.261 58.200 -0.576 0.000 1.143 224 S CB -0.015 62.878 63.200 -0.511 0.000 0.991 224 S HN 0.679 nan 8.310 nan 0.000 0.475 225 L N 4.629 125.424 121.223 -0.713 0.000 2.265 225 L HA 0.550 4.890 4.340 -0.000 0.000 0.289 225 L C -0.612 175.926 176.870 -0.553 0.000 1.033 225 L CA -0.442 54.017 54.840 -0.634 0.000 0.814 225 L CB 0.883 42.381 42.059 -0.934 0.000 1.203 225 L HN 0.468 nan 8.230 nan 0.000 0.423 226 D N 4.452 124.631 120.400 -0.369 0.000 2.232 226 D HA 0.106 4.746 4.640 -0.000 0.000 0.242 226 D C 1.008 177.267 176.300 -0.068 0.000 1.093 226 D CA -0.447 53.382 54.000 -0.285 0.000 0.845 226 D CB 1.652 42.361 40.800 -0.151 0.000 1.124 226 D HN 0.466 nan 8.370 nan 0.000 0.467 227 L N 3.274 124.475 121.223 -0.037 0.000 2.353 227 L HA -0.158 4.182 4.340 -0.000 0.000 0.220 227 L C 1.622 178.534 176.870 0.069 0.000 1.133 227 L CA 1.282 56.146 54.840 0.040 0.000 0.798 227 L CB -0.953 41.136 42.059 0.050 0.000 0.922 227 L HN 0.579 nan 8.230 nan 0.000 0.445 228 D N -1.113 119.331 120.400 0.073 0.000 2.378 228 D HA -0.114 4.526 4.640 -0.000 0.000 0.222 228 D C 1.960 178.302 176.300 0.070 0.000 0.980 228 D CA 0.943 55.000 54.000 0.095 0.000 0.907 228 D CB -0.433 40.462 40.800 0.158 0.000 0.899 228 D HN 0.201 nan 8.370 nan 0.000 0.527 229 G N -0.184 108.662 108.800 0.075 0.000 2.443 229 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.219 229 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.219 229 G C 0.618 175.540 174.900 0.037 0.000 1.131 229 G CA 0.170 45.286 45.100 0.026 0.000 0.775 229 G HN 0.242 nan 8.290 nan 0.000 0.547 230 L N 0.210 121.493 121.223 0.099 0.000 2.421 230 L HA 0.334 4.674 4.340 -0.000 0.000 0.263 230 L C 0.198 177.107 176.870 0.065 0.000 1.122 230 L CA -0.565 54.334 54.840 0.099 0.000 0.804 230 L CB 1.237 43.371 42.059 0.126 0.000 1.150 230 L HN 0.020 nan 8.230 nan 0.000 0.457 231 D N 1.446 121.882 120.400 0.060 0.000 2.443 231 D HA 0.045 4.685 4.640 -0.000 0.000 0.239 231 D C -1.729 174.602 176.300 0.052 0.000 1.136 231 D CA -0.821 53.206 54.000 0.045 0.000 0.879 231 D CB 1.086 41.912 40.800 0.044 0.000 1.195 231 D HN 0.274 nan 8.370 nan 0.000 0.443 232 P HA -0.156 nan 4.420 nan 0.000 0.221 232 P C 0.938 178.262 177.300 0.039 0.000 1.145 232 P CA 1.050 64.176 63.100 0.044 0.000 0.795 232 P CB 0.056 31.779 31.700 0.038 0.000 0.775 233 S N -1.957 113.765 115.700 0.036 0.000 2.453 233 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 233 S C 1.537 176.156 174.600 0.031 0.000 1.005 233 S CA 1.007 59.224 58.200 0.029 0.000 0.949 233 S CB -0.722 62.493 63.200 0.025 0.000 0.774 233 S HN 0.098 nan 8.310 nan 0.000 0.510 234 D N 1.735 122.166 120.400 0.052 0.000 2.324 234 D HA 0.302 4.942 4.640 -0.000 0.000 0.212 234 D C 0.609 176.955 176.300 0.076 0.000 0.984 234 D CA 0.913 54.956 54.000 0.070 0.000 0.885 234 D CB 0.308 41.188 40.800 0.134 0.000 0.996 234 D HN 0.521 nan 8.370 nan 0.000 0.505 235 A N 1.811 124.675 122.820 0.073 0.000 3.030 235 A HA 0.342 4.662 4.320 -0.000 0.000 0.335 235 A C -1.956 175.662 177.584 0.057 0.000 1.089 235 A CA -0.952 51.127 52.037 0.070 0.000 0.807 235 A CB 1.127 20.177 19.000 0.083 0.000 1.099 235 A HN -0.141 nan 8.150 nan 0.000 0.474 236 P HA -0.045 nan 4.420 nan 0.000 0.225 236 P C 1.085 178.411 177.300 0.042 0.000 1.156 236 P CA 1.129 64.253 63.100 0.041 0.000 0.787 236 P CB 0.142 31.860 31.700 0.031 0.000 0.802 237 G N 1.264 110.090 108.800 0.042 0.000 3.353 237 G HA2 0.350 4.310 3.960 -0.000 0.000 0.247 237 G HA3 0.350 4.310 3.960 -0.000 0.000 0.247 237 G C 0.220 175.147 174.900 0.045 0.000 1.025 237 G CA -0.102 45.022 45.100 0.040 0.000 1.863 237 G HN 0.289 nan 8.290 nan 0.000 0.635 238 V N -2.798 117.148 119.914 0.054 0.000 3.040 238 V HA 0.883 5.003 4.120 -0.000 0.000 0.312 238 V C 0.974 177.111 176.094 0.072 0.000 1.115 238 V CA -0.189 62.151 62.300 0.067 0.000 0.998 238 V CB 1.640 33.512 31.823 0.082 0.000 1.042 238 V HN 0.136 nan 8.190 nan 0.000 0.433 239 G N 1.165 110.015 108.800 0.083 0.000 2.551 239 G HA2 0.155 4.115 3.960 -0.000 0.000 0.216 239 G HA3 0.155 4.115 3.960 -0.000 0.000 0.216 239 G C 0.703 175.664 174.900 0.102 0.000 1.137 239 G CA 0.969 46.116 45.100 0.078 0.000 0.798 239 G HN 1.332 nan 8.290 nan 0.000 0.536 240 T N 0.160 114.797 114.554 0.140 0.000 3.427 240 T HA 0.505 4.854 4.350 -0.000 0.000 0.306 240 T C -2.814 172.017 174.700 0.219 0.000 1.733 240 T CA -1.804 60.398 62.100 0.169 0.000 1.599 240 T CB 1.931 70.869 68.868 0.117 0.000 0.964 240 T HN 0.022 nan 8.240 nan 0.000 0.701 241 P HA 0.442 nan 4.420 nan 0.000 0.275 241 P C -0.760 176.593 177.300 0.088 0.000 1.228 241 P CA -0.395 62.769 63.100 0.107 0.000 0.786 241 P CB 1.593 33.337 31.700 0.074 0.000 0.927 242 V N 4.337 124.278 119.914 0.045 0.000 2.569 242 V HA 0.250 4.370 4.120 -0.000 0.000 0.301 242 V C 0.782 176.875 176.094 -0.002 0.000 1.044 242 V CA -0.940 61.363 62.300 0.005 0.000 0.874 242 V CB 1.512 33.290 31.823 -0.074 0.000 1.002 242 V HN 0.538 nan 8.190 nan 0.000 0.424 243 I N 1.511 122.085 120.570 0.006 0.000 3.194 243 I HA 0.624 4.794 4.170 -0.000 0.000 0.283 243 I C 1.129 177.245 176.117 -0.002 0.000 1.199 243 I CA 0.772 62.077 61.300 0.007 0.000 1.328 243 I CB 0.332 38.338 38.000 0.011 0.000 1.404 243 I HN 0.975 nan 8.210 nan 0.000 0.618 244 G N 2.548 111.350 108.800 0.003 0.000 2.225 244 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.264 244 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.264 244 G C 0.200 175.096 174.900 -0.008 0.000 1.060 244 G CA 0.036 45.136 45.100 0.000 0.000 0.833 244 G HN 1.383 nan 8.290 nan 0.000 0.498 245 G N -1.281 107.517 108.800 -0.002 0.000 2.537 245 G HA2 0.698 4.658 3.960 -0.000 0.000 0.297 245 G HA3 0.698 4.658 3.960 -0.000 0.000 0.297 245 G C 0.459 175.359 174.900 0.001 0.000 1.310 245 G CA -1.159 43.936 45.100 -0.009 0.000 1.027 245 G HN 0.675 nan 8.290 nan 0.000 0.505 246 L N 0.654 121.874 121.223 -0.005 0.000 2.426 246 L HA 0.271 4.611 4.340 -0.000 0.000 0.271 246 L C 1.480 178.389 176.870 0.064 0.000 1.169 246 L CA -0.548 54.301 54.840 0.014 0.000 0.836 246 L CB 0.796 42.852 42.059 -0.006 0.000 1.112 246 L HN 0.705 nan 8.230 nan 0.000 0.465 247 T N -1.523 113.075 114.554 0.073 0.000 2.816 247 T HA 0.063 4.413 4.350 -0.000 0.000 0.282 247 T C 0.906 175.698 174.700 0.154 0.000 0.993 247 T CA -0.274 61.894 62.100 0.113 0.000 0.994 247 T CB 0.646 69.576 68.868 0.102 0.000 1.025 247 T HN 0.498 nan 8.240 nan 0.000 0.529 248 Y N 1.276 121.617 120.300 0.067 0.000 2.128 248 Y HA -0.084 4.466 4.550 -0.000 0.000 0.284 248 Y C 2.810 178.796 175.900 0.143 0.000 1.154 248 Y CA 1.596 59.754 58.100 0.095 0.000 1.149 248 Y CB -0.253 38.272 38.460 0.107 0.000 0.976 248 Y HN 0.628 nan 8.280 nan 0.000 0.505 249 R N 0.066 120.673 120.500 0.179 0.000 2.081 249 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 249 R C 2.215 178.540 176.300 0.041 0.000 1.131 249 R CA 1.799 57.957 56.100 0.096 0.000 0.960 249 R CB -0.309 30.060 30.300 0.115 0.000 0.856 249 R HN 0.472 nan 8.270 nan 0.000 0.436 250 E N 0.008 120.237 120.200 0.047 0.000 2.110 250 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 250 E C 2.018 178.641 176.600 0.038 0.000 0.988 250 E CA 1.432 57.855 56.400 0.040 0.000 0.804 250 E CB 0.037 29.764 29.700 0.046 0.000 0.745 250 E HN 0.204 nan 8.360 nan 0.000 0.458 251 S N -0.133 115.571 115.700 0.007 0.000 2.368 251 S HA -0.129 4.340 4.470 -0.000 0.000 0.224 251 S C 1.751 176.198 174.600 -0.255 0.000 1.029 251 S CA 0.696 58.844 58.200 -0.086 0.000 0.988 251 S CB -0.223 62.887 63.200 -0.149 0.000 0.838 251 S HN 0.351 nan 8.310 nan 0.000 0.462 252 H N 0.521 119.456 119.070 -0.225 0.000 2.389 252 H HA 0.036 4.592 4.556 -0.000 0.000 0.299 252 H C 2.214 177.461 175.328 -0.135 0.000 1.081 252 H CA 1.196 57.108 56.048 -0.226 0.000 1.345 252 H CB -0.522 29.068 29.762 -0.288 0.000 1.393 252 H HN 0.232 nan 8.280 nan 0.000 0.520 253 L N 1.034 122.267 121.223 0.017 0.000 2.012 253 L HA -0.116 4.223 4.340 -0.000 0.000 0.210 253 L C 2.579 179.438 176.870 -0.019 0.000 1.073 253 L CA 1.903 56.744 54.840 0.002 0.000 0.748 253 L CB -0.862 41.200 42.059 0.005 0.000 0.891 253 L HN 0.160 nan 8.230 nan 0.000 0.431 254 A N -0.700 122.105 122.820 -0.024 0.000 1.883 254 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 254 A C 2.209 179.743 177.584 -0.084 0.000 1.186 254 A CA 2.338 54.360 52.037 -0.026 0.000 0.624 254 A CB -0.584 18.447 19.000 0.051 0.000 0.822 254 A HN 0.501 nan 8.150 nan 0.000 0.444 255 M N -0.429 119.086 119.600 -0.142 0.000 2.159 255 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 255 M C 1.883 178.125 176.300 -0.097 0.000 1.063 255 M CA 1.454 56.660 55.300 -0.156 0.000 1.110 255 M CB -1.577 30.910 32.600 -0.188 0.000 1.374 255 M HN 0.543 nan 8.290 nan 0.000 0.411 256 E N -0.197 119.970 120.200 -0.055 0.000 2.106 256 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 256 E C 2.053 178.636 176.600 -0.029 0.000 0.984 256 E CA 1.082 57.463 56.400 -0.031 0.000 0.806 256 E CB -0.125 29.568 29.700 -0.012 0.000 0.750 256 E HN 0.477 nan 8.360 nan 0.000 0.458 257 M N 0.279 119.861 119.600 -0.029 0.000 2.319 257 M HA -0.088 4.391 4.480 -0.000 0.000 0.265 257 M C 2.121 178.408 176.300 -0.022 0.000 1.068 257 M CA 0.959 56.247 55.300 -0.021 0.000 1.118 257 M CB 0.026 32.615 32.600 -0.018 0.000 1.395 257 M HN 0.131 nan 8.290 nan 0.000 0.435 258 L N -0.417 120.782 121.223 -0.040 0.000 2.072 258 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 258 L C 2.841 179.689 176.870 -0.037 0.000 1.079 258 L CA 1.011 55.827 54.840 -0.041 0.000 0.752 258 L CB -0.804 41.210 42.059 -0.075 0.000 0.906 258 L HN 0.274 nan 8.230 nan 0.000 0.436 259 A N -0.023 122.765 122.820 -0.054 0.000 1.908 259 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 259 A C 2.243 179.826 177.584 -0.002 0.000 1.181 259 A CA 1.980 53.995 52.037 -0.037 0.000 0.627 259 A CB -0.565 18.411 19.000 -0.040 0.000 0.818 259 A HN 0.489 nan 8.150 nan 0.000 0.445 260 E N -0.128 120.069 120.200 -0.004 0.000 2.077 260 E HA -0.144 4.205 4.350 -0.000 0.000 0.193 260 E C 2.014 178.622 176.600 0.014 0.000 0.989 260 E CA 1.106 57.509 56.400 0.006 0.000 0.800 260 E CB -0.257 29.444 29.700 0.001 0.000 0.746 260 E HN 0.534 nan 8.360 nan 0.000 0.452 261 A N 0.305 123.132 122.820 0.012 0.000 2.066 261 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 261 A C 0.887 178.491 177.584 0.033 0.000 1.157 261 A CA 1.012 53.062 52.037 0.022 0.000 0.670 261 A CB -0.205 18.808 19.000 0.020 0.000 0.804 261 A HN 0.451 nan 8.150 nan 0.000 0.453 262 Q N -1.643 118.178 119.800 0.036 0.000 2.468 262 Q HA -0.211 4.128 4.340 -0.000 0.000 0.289 262 Q C 0.581 176.623 176.000 0.070 0.000 1.299 262 Q CA 0.889 56.727 55.803 0.059 0.000 0.838 262 Q CB -1.890 26.886 28.738 0.063 0.000 1.195 262 Q HN 0.986 nan 8.270 nan 0.000 0.456 263 I N -4.583 116.022 120.570 0.059 0.000 4.070 263 I HA 0.153 4.323 4.170 -0.000 0.000 0.328 263 I C 0.502 176.660 176.117 0.069 0.000 1.298 263 I CA -0.475 60.861 61.300 0.060 0.000 1.173 263 I CB 0.392 38.417 38.000 0.042 0.000 1.051 263 I HN -0.017 nan 8.210 nan 0.000 0.409 264 I N 3.934 124.555 120.570 0.086 0.000 2.436 264 I HA 0.065 4.235 4.170 -0.000 0.000 0.289 264 I C 1.332 177.612 176.117 0.271 0.000 1.083 264 I CA 0.350 61.724 61.300 0.123 0.000 1.372 264 I CB 0.733 38.784 38.000 0.084 0.000 1.408 264 I HN 0.299 nan 8.210 nan 0.000 0.516 265 T N 0.740 115.373 114.554 0.131 0.000 3.023 265 T HA 0.215 4.565 4.350 -0.000 0.000 0.253 265 T C 0.510 174.940 174.700 -0.451 0.000 1.038 265 T CA -0.067 62.070 62.100 0.062 0.000 0.962 265 T CB 0.121 69.013 68.868 0.039 0.000 1.018 265 T HN 0.618 nan 8.240 nan 0.000 0.521 266 S N -0.317 115.081 115.700 -0.503 0.000 2.578 266 S HA 0.810 5.280 4.470 -0.000 0.000 0.272 266 S C -1.343 173.192 174.600 -0.107 0.000 1.145 266 S CA -0.623 57.117 58.200 -0.768 0.000 0.835 266 S CB 1.453 64.521 63.200 -0.220 0.000 1.104 266 S HN 1.044 nan 8.310 nan 0.000 0.458 267 A N 0.816 123.695 122.820 0.099 0.000 2.610 267 A HA 0.907 5.227 4.320 -0.000 0.000 0.291 267 A C -1.541 176.159 177.584 0.193 0.000 1.086 267 A CA -0.624 51.468 52.037 0.093 0.000 0.677 267 A CB 1.583 20.778 19.000 0.325 0.000 1.278 267 A HN 1.344 nan 8.150 nan 0.000 0.414 268 E N 0.140 120.314 120.200 -0.043 0.000 2.352 268 E HA 0.659 5.009 4.350 -0.000 0.000 0.280 268 E C -2.056 174.385 176.600 -0.265 0.000 0.930 268 E CA -0.603 55.821 56.400 0.039 0.000 0.765 268 E CB 1.592 31.333 29.700 0.068 0.000 1.219 268 E HN 0.335 nan 8.360 nan 0.000 0.434 269 F N 1.747 121.640 119.950 -0.095 0.000 2.477 269 F HA 0.457 4.984 4.527 -0.000 0.000 0.335 269 F C 0.038 175.751 175.800 -0.146 0.000 1.130 269 F CA -0.627 57.288 58.000 -0.140 0.000 0.948 269 F CB 2.079 41.021 39.000 -0.097 0.000 1.154 269 F HN 0.496 nan 8.300 nan 0.000 0.439 270 V N -0.500 119.324 119.914 -0.151 0.000 3.155 270 V HA 0.668 4.788 4.120 -0.000 0.000 0.313 270 V C -0.005 176.021 176.094 -0.113 0.000 1.162 270 V CA -0.988 61.217 62.300 -0.159 0.000 1.048 270 V CB 1.999 33.618 31.823 -0.340 0.000 1.092 270 V HN 0.745 nan 8.190 nan 0.000 0.447 271 E N -1.308 118.859 120.200 -0.054 0.000 3.628 271 E HA -0.158 4.192 4.350 -0.000 0.000 0.309 271 E C 0.100 176.712 176.600 0.020 0.000 0.839 271 E CA 0.958 57.361 56.400 0.005 0.000 1.123 271 E CB -1.704 28.009 29.700 0.020 0.000 1.568 271 E HN 0.749 nan 8.360 nan 0.000 0.440 272 V N 2.147 122.070 119.914 0.015 0.000 2.485 272 V HA 0.091 4.211 4.120 -0.000 0.000 0.287 272 V C 0.733 176.838 176.094 0.018 0.000 1.022 272 V CA 0.259 62.573 62.300 0.022 0.000 1.067 272 V CB 0.920 32.755 31.823 0.019 0.000 0.967 272 V HN 0.155 nan 8.190 nan 0.000 0.479 273 N N 7.142 125.856 118.700 0.024 0.000 2.573 273 N HA 0.379 5.119 4.740 -0.000 0.000 0.262 273 N C -2.031 173.493 175.510 0.023 0.000 1.029 273 N CA -2.075 50.988 53.050 0.021 0.000 0.882 273 N CB 2.434 40.935 38.487 0.024 0.000 1.204 273 N HN 0.156 nan 8.380 nan 0.000 0.519 274 P HA -0.031 nan 4.420 nan 0.000 0.217 274 P C 1.303 178.619 177.300 0.028 0.000 1.148 274 P CA 0.979 64.096 63.100 0.028 0.000 0.828 274 P CB 0.459 32.178 31.700 0.033 0.000 0.783 275 I N -1.730 118.854 120.570 0.023 0.000 3.001 275 I HA -0.103 4.067 4.170 -0.000 0.000 0.268 275 I C 1.511 177.640 176.117 0.021 0.000 1.267 275 I CA 1.048 62.361 61.300 0.021 0.000 1.472 275 I CB -0.199 37.812 38.000 0.017 0.000 1.089 275 I HN -0.048 nan 8.210 nan 0.000 0.468 276 L N -0.800 120.437 121.223 0.023 0.000 2.808 276 L HA 0.240 4.580 4.340 -0.000 0.000 0.246 276 L C 0.177 177.063 176.870 0.027 0.000 1.153 276 L CA -0.169 54.686 54.840 0.025 0.000 0.956 276 L CB 0.044 42.119 42.059 0.028 0.000 1.270 276 L HN 0.043 nan 8.230 nan 0.000 0.528 277 D N 0.757 121.173 120.400 0.026 0.000 2.437 277 D HA 0.243 4.882 4.640 -0.000 0.000 0.259 277 D C -0.411 175.903 176.300 0.023 0.000 1.118 277 D CA -0.217 53.799 54.000 0.027 0.000 1.017 277 D CB 1.161 41.978 40.800 0.029 0.000 1.120 277 D HN -0.008 nan 8.370 nan 0.000 0.541 278 E N 0.797 121.009 120.200 0.021 0.000 2.149 278 E HA 0.344 4.694 4.350 -0.000 0.000 0.255 278 E C -0.613 175.996 176.600 0.015 0.000 0.888 278 E CA -0.474 55.935 56.400 0.016 0.000 0.742 278 E CB 1.000 30.707 29.700 0.011 0.000 1.164 278 E HN 0.306 nan 8.360 nan 0.000 0.422 279 R N 2.573 123.083 120.500 0.017 0.000 3.322 279 R HA -0.295 4.045 4.340 -0.000 0.000 0.253 279 R C 0.013 176.328 176.300 0.024 0.000 0.987 279 R CA 0.857 56.968 56.100 0.018 0.000 0.666 279 R CB -2.134 28.172 30.300 0.010 0.000 1.072 279 R HN 0.887 nan 8.270 nan 0.000 0.447 280 N N -1.153 117.566 118.700 0.032 0.000 2.741 280 N HA -0.313 4.427 4.740 -0.000 0.000 0.251 280 N C 1.290 176.820 175.510 0.034 0.000 1.112 280 N CA 1.251 54.324 53.050 0.039 0.000 0.750 280 N CB -0.185 38.334 38.487 0.053 0.000 1.119 280 N HN 0.631 nan 8.380 nan 0.000 0.561 281 K N 0.133 120.549 120.400 0.027 0.000 2.044 281 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 281 K C 1.561 178.185 176.600 0.040 0.000 1.049 281 K CA 2.149 58.450 56.287 0.024 0.000 0.927 281 K CB -0.108 32.400 32.500 0.014 0.000 0.713 281 K HN 0.273 nan 8.250 nan 0.000 0.443 282 T N 0.557 115.136 114.554 0.042 0.000 2.746 282 T HA -0.098 4.251 4.350 -0.000 0.000 0.267 282 T C 1.893 176.621 174.700 0.048 0.000 1.039 282 T CA 1.265 63.396 62.100 0.052 0.000 1.142 282 T CB -0.313 68.583 68.868 0.047 0.000 0.866 282 T HN 0.427 nan 8.240 nan 0.000 0.444 283 A N 1.367 124.208 122.820 0.035 0.000 1.933 283 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 283 A C 2.592 180.186 177.584 0.017 0.000 1.175 283 A CA 1.793 53.841 52.037 0.019 0.000 0.628 283 A CB -0.757 18.252 19.000 0.015 0.000 0.814 283 A HN 0.437 nan 8.150 nan 0.000 0.444 284 S N -0.481 115.241 115.700 0.036 0.000 2.383 284 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 284 S C 1.882 176.529 174.600 0.079 0.000 1.026 284 S CA 1.314 59.543 58.200 0.047 0.000 0.981 284 S CB -0.378 62.851 63.200 0.049 0.000 0.818 284 S HN 0.354 nan 8.310 nan 0.000 0.472 285 V N 2.155 122.133 119.914 0.107 0.000 2.295 285 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 285 V C 2.681 178.806 176.094 0.053 0.000 1.049 285 V CA 1.699 64.103 62.300 0.174 0.000 1.024 285 V CB -1.267 30.667 31.823 0.186 0.000 0.648 285 V HN 0.531 nan 8.190 nan 0.000 0.447 286 A N -0.095 122.734 122.820 0.015 0.000 1.883 286 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 286 A C 2.400 179.832 177.584 -0.255 0.000 1.186 286 A CA 2.307 54.304 52.037 -0.066 0.000 0.624 286 A CB -0.817 18.175 19.000 -0.013 0.000 0.822 286 A HN 0.337 nan 8.150 nan 0.000 0.444 287 V N -0.230 119.592 119.914 -0.154 0.000 2.343 287 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 287 V C 3.033 179.069 176.094 -0.097 0.000 1.051 287 V CA 1.967 64.174 62.300 -0.155 0.000 1.036 287 V CB -1.219 30.560 31.823 -0.073 0.000 0.654 287 V HN 0.636 nan 8.190 nan 0.000 0.451 288 A N -0.346 122.476 122.820 0.004 0.000 1.930 288 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 288 A C 2.204 179.847 177.584 0.098 0.000 1.175 288 A CA 1.578 53.692 52.037 0.129 0.000 0.627 288 A CB -0.465 18.722 19.000 0.312 0.000 0.815 288 A HN 0.505 nan 8.150 nan 0.000 0.443 289 L N -1.282 119.853 121.223 -0.147 0.000 2.093 289 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 289 L C 2.837 179.582 176.870 -0.209 0.000 1.085 289 L CA 1.394 56.058 54.840 -0.293 0.000 0.755 289 L CB -0.495 41.417 42.059 -0.245 0.000 0.904 289 L HN 0.412 nan 8.230 nan 0.000 0.435 290 M N -0.495 118.899 119.600 -0.343 0.000 2.117 290 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 290 M C 2.320 178.599 176.300 -0.036 0.000 1.065 290 M CA 1.884 56.995 55.300 -0.314 0.000 1.114 290 M CB -0.853 31.504 32.600 -0.405 0.000 1.361 290 M HN 0.366 nan 8.290 nan 0.000 0.408 291 G N -0.667 108.124 108.800 -0.015 0.000 2.440 291 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 291 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 291 G C 1.607 176.535 174.900 0.047 0.000 1.154 291 G CA 1.244 46.373 45.100 0.049 0.000 0.767 291 G HN 0.424 nan 8.290 nan 0.000 0.552 292 S N 0.123 115.839 115.700 0.026 0.000 2.355 292 S HA -0.064 4.406 4.470 -0.000 0.000 0.222 292 S C 2.167 176.727 174.600 -0.067 0.000 1.031 292 S CA 1.006 59.216 58.200 0.017 0.000 0.993 292 S CB -0.291 62.966 63.200 0.095 0.000 0.859 292 S HN 0.270 nan 8.310 nan 0.000 0.453 293 L N 0.935 122.052 121.223 -0.177 0.000 2.042 293 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 293 L C 1.207 177.809 176.870 -0.446 0.000 1.076 293 L CA 1.846 56.470 54.840 -0.359 0.000 0.749 293 L CB -0.665 41.064 42.059 -0.550 0.000 0.893 293 L HN 0.223 nan 8.230 nan 0.000 0.432 294 F N 0.225 120.122 119.950 -0.089 0.000 2.725 294 F HA 0.376 4.903 4.527 -0.000 0.000 0.303 294 F C 1.810 177.663 175.800 0.087 0.000 1.167 294 F CA 0.435 58.390 58.000 -0.076 0.000 1.403 294 F CB -0.291 38.538 39.000 -0.284 0.000 1.077 294 F HN 0.258 nan 8.300 nan 0.000 0.537 295 G N -0.633 108.244 108.800 0.129 0.000 2.211 295 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.201 295 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.201 295 G C 0.202 175.133 174.900 0.052 0.000 0.997 295 G CA -0.600 44.560 45.100 0.101 0.000 0.652 295 G HN 0.327 nan 8.290 nan 0.000 0.500 296 E N 0.972 121.201 120.200 0.048 0.000 2.442 296 E HA 0.408 4.758 4.350 -0.000 0.000 0.262 296 E C 0.083 176.680 176.600 -0.004 0.000 1.004 296 E CA 0.612 57.020 56.400 0.012 0.000 0.928 296 E CB 0.429 30.135 29.700 0.010 0.000 0.937 296 E HN 0.328 nan 8.360 nan 0.000 0.446 297 K N 2.566 122.956 120.400 -0.017 0.000 2.468 297 K HA 0.244 4.564 4.320 -0.000 0.000 0.252 297 K C 0.533 177.117 176.600 -0.027 0.000 0.932 297 K CA -0.535 55.740 56.287 -0.020 0.000 0.794 297 K CB 1.511 34.002 32.500 -0.015 0.000 1.241 297 K HN 0.341 nan 8.250 nan 0.000 0.428 298 L N 1.085 122.290 121.223 -0.030 0.000 2.109 298 L HA 0.054 4.394 4.340 -0.000 0.000 0.207 298 L C 1.272 178.128 176.870 -0.022 0.000 1.086 298 L CA 1.206 56.028 54.840 -0.031 0.000 0.760 298 L CB -0.049 41.989 42.059 -0.035 0.000 0.910 298 L HN 0.586 nan 8.230 nan 0.000 0.437 299 M N 0.000 119.589 119.600 -0.018 0.000 2.572 299 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 299 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 299 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 299 M HN 0.000 nan 8.290 nan 0.000 0.411