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 1zk3_1_C DATA FIRST_RESID 1 DATA SEQUENCE SNRLDGKVAI ITGGTLGIGL AIATKFVEEG AKVMITDRHS DVGEKAAKSV DATA SEQUENCE GTPDQIQFFQ HDSSDEDGWT KLFDATEKAF GPVSTLVNNA GIAVNKSVEE DATA SEQUENCE TTTAEWRKLL AVNLDGVFFG TRLGIQRMKN KGLGASIINM SSIEGFVGDP DATA SEQUENCE SLGAYNASKG AVRIMSKSAA LDCALKDYDV RVNTVHPGYI KTPLVDDLPG DATA SEQUENCE AEEAMSQRTK TPMGHIGEPN DIAYICVYLA SNESKFATGS EFVVDGGYTA DATA SEQUENCE Q 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.604 174.600 0.006 0.000 1.055 1 S CA 0.000 58.213 58.200 0.021 0.000 1.107 1 S CB 0.000 63.210 63.200 0.017 0.000 0.593 2 N N 0.372 119.069 118.700 -0.005 0.000 2.714 2 N HA -0.168 4.572 4.740 0.000 0.000 0.250 2 N C 0.768 176.260 175.510 -0.030 0.000 1.117 2 N CA 1.061 54.099 53.050 -0.021 0.000 0.719 2 N CB -0.727 37.751 38.487 -0.016 0.000 1.081 2 N HN 0.743 nan 8.380 nan 0.000 0.557 3 R N 0.077 120.561 120.500 -0.027 0.000 2.280 3 R HA 0.113 4.453 4.340 0.000 0.000 0.207 3 R C 1.264 177.514 176.300 -0.085 0.000 1.043 3 R CA 0.713 56.791 56.100 -0.035 0.000 1.006 3 R CB 0.217 30.513 30.300 -0.006 0.000 0.885 3 R HN 0.260 nan 8.270 nan 0.000 0.467 4 L N 0.499 121.654 121.223 -0.114 0.000 3.218 4 L HA 0.198 4.538 4.340 0.000 0.000 0.279 4 L C -0.444 176.345 176.870 -0.135 0.000 1.287 4 L CA -0.520 54.213 54.840 -0.178 0.000 1.024 4 L CB 0.441 42.315 42.059 -0.308 0.000 1.409 4 L HN -0.005 nan 8.230 nan 0.000 0.580 5 D N 0.691 121.038 120.400 -0.089 0.000 2.531 5 D HA 0.212 4.852 4.640 0.000 0.000 0.239 5 D C 1.459 177.717 176.300 -0.069 0.000 1.144 5 D CA 1.846 55.805 54.000 -0.068 0.000 0.869 5 D CB 0.707 41.480 40.800 -0.045 0.000 1.160 5 D HN 0.390 nan 8.370 nan 0.000 0.484 6 G N 2.974 111.735 108.800 -0.065 0.000 2.234 6 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 6 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 6 G C 0.275 175.133 174.900 -0.069 0.000 0.987 6 G CA 0.240 45.307 45.100 -0.055 0.000 0.625 6 G HN 0.534 nan 8.290 nan 0.000 0.532 7 K N 0.259 120.597 120.400 -0.103 0.000 2.258 7 K HA 0.548 4.868 4.320 0.000 0.000 0.264 7 K C 0.087 176.613 176.600 -0.124 0.000 1.007 7 K CA -0.214 56.000 56.287 -0.121 0.000 0.941 7 K CB 1.880 34.268 32.500 -0.187 0.000 0.966 7 K HN 0.246 nan 8.250 nan 0.000 0.480 8 V N 1.792 121.649 119.914 -0.095 0.000 2.380 8 V HA 0.408 4.528 4.120 0.000 0.000 0.286 8 V C -0.352 175.701 176.094 -0.067 0.000 1.015 8 V CA -0.940 61.305 62.300 -0.092 0.000 0.834 8 V CB 1.384 33.197 31.823 -0.017 0.000 1.009 8 V HN 0.850 nan 8.190 nan 0.000 0.428 9 A N 5.991 128.776 122.820 -0.058 0.000 2.337 9 A HA 0.947 5.267 4.320 0.000 0.000 0.331 9 A C -0.799 176.787 177.584 0.004 0.000 1.137 9 A CA -0.634 51.421 52.037 0.029 0.000 0.807 9 A CB 1.189 20.323 19.000 0.224 0.000 1.250 9 A HN 0.734 nan 8.150 nan 0.000 0.468 10 I N 1.753 122.317 120.570 -0.010 0.000 2.406 10 I HA 0.393 4.563 4.170 0.000 0.000 0.290 10 I C -1.044 175.083 176.117 0.017 0.000 0.999 10 I CA -0.249 61.016 61.300 -0.058 0.000 1.124 10 I CB 1.660 39.544 38.000 -0.194 0.000 1.289 10 I HN 0.475 nan 8.210 nan 0.000 0.441 11 I N 5.449 126.018 120.570 -0.002 0.000 2.439 11 I HA 0.198 4.368 4.170 0.000 0.000 0.283 11 I C 0.296 176.421 176.117 0.013 0.000 1.023 11 I CA -0.546 60.750 61.300 -0.007 0.000 1.100 11 I CB 1.980 39.926 38.000 -0.090 0.000 1.238 11 I HN 0.542 nan 8.210 nan 0.000 0.445 12 T N 1.538 116.123 114.554 0.052 0.000 2.907 12 T HA 0.417 4.767 4.350 0.000 0.000 0.298 12 T C 1.121 175.846 174.700 0.043 0.000 1.017 12 T CA 0.164 62.294 62.100 0.051 0.000 1.118 12 T CB 1.406 70.344 68.868 0.116 0.000 0.948 12 T HN 1.049 nan 8.240 nan 0.000 0.531 13 G N 1.671 110.497 108.800 0.043 0.000 2.273 13 G HA2 -0.120 3.840 3.960 0.000 0.000 0.280 13 G HA3 -0.120 3.840 3.960 0.000 0.000 0.280 13 G C 0.668 175.590 174.900 0.036 0.000 1.047 13 G CA -0.050 45.077 45.100 0.045 0.000 0.869 13 G HN 1.493 nan 8.290 nan 0.000 0.502 14 G N -0.740 108.088 108.800 0.047 0.000 3.448 14 G HA2 0.388 4.348 3.960 0.000 0.000 0.261 14 G HA3 0.388 4.348 3.960 0.000 0.000 0.261 14 G C 1.270 176.192 174.900 0.037 0.000 1.173 14 G CA 1.344 46.454 45.100 0.016 0.000 0.835 14 G HN 1.193 nan 8.290 nan 0.000 0.534 15 T N -2.097 112.493 114.554 0.060 0.000 3.044 15 T HA 0.469 4.819 4.350 0.000 0.000 0.250 15 T C 0.578 175.280 174.700 0.003 0.000 1.081 15 T CA 0.004 62.125 62.100 0.034 0.000 1.040 15 T CB 0.184 69.070 68.868 0.029 0.000 0.962 15 T HN 0.073 nan 8.240 nan 0.000 0.506 16 L N -0.648 120.580 121.223 0.008 0.000 2.409 16 L HA 0.643 4.983 4.340 0.000 0.000 0.255 16 L C 1.373 178.237 176.870 -0.010 0.000 1.027 16 L CA -0.775 54.064 54.840 -0.002 0.000 0.834 16 L CB 1.394 43.459 42.059 0.010 0.000 1.426 16 L HN 0.277 nan 8.230 nan 0.000 0.411 17 G N 0.824 109.617 108.800 -0.013 0.000 2.698 17 G HA2 -0.363 3.597 3.960 0.000 0.000 0.346 17 G HA3 -0.363 3.597 3.960 0.000 0.000 0.346 17 G C 0.957 175.838 174.900 -0.032 0.000 1.287 17 G CA 1.018 46.108 45.100 -0.016 0.000 0.990 17 G HN 0.647 nan 8.290 nan 0.000 0.545 18 I N 1.530 122.082 120.570 -0.030 0.000 2.118 18 I HA -0.169 4.001 4.170 0.000 0.000 0.241 18 I C 3.192 179.261 176.117 -0.079 0.000 1.070 18 I CA 2.016 63.286 61.300 -0.050 0.000 1.327 18 I CB -0.927 37.053 38.000 -0.034 0.000 1.034 18 I HN 0.611 nan 8.210 nan 0.000 0.405 19 G N 0.996 109.759 108.800 -0.061 0.000 2.476 19 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 19 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 19 G C 1.640 176.480 174.900 -0.100 0.000 1.164 19 G CA 0.860 45.912 45.100 -0.080 0.000 0.768 19 G HN 0.270 nan 8.290 nan 0.000 0.560 20 L N 1.337 122.521 121.223 -0.066 0.000 2.083 20 L HA 0.151 4.491 4.340 0.000 0.000 0.209 20 L C 3.058 179.871 176.870 -0.095 0.000 1.083 20 L CA 2.054 56.856 54.840 -0.064 0.000 0.752 20 L CB -0.719 41.316 42.059 -0.040 0.000 0.899 20 L HN 0.250 nan 8.230 nan 0.000 0.433 21 A N -0.301 122.454 122.820 -0.109 0.000 1.902 21 A HA -0.170 4.150 4.320 0.000 0.000 0.217 21 A C 2.255 179.722 177.584 -0.195 0.000 1.181 21 A CA 2.004 53.959 52.037 -0.137 0.000 0.623 21 A CB -0.819 18.101 19.000 -0.133 0.000 0.818 21 A HN 0.492 nan 8.150 nan 0.000 0.443 22 I N -0.177 120.239 120.570 -0.256 0.000 2.226 22 I HA -0.290 3.880 4.170 0.000 0.000 0.245 22 I C 2.971 178.764 176.117 -0.541 0.000 1.100 22 I CA 1.075 62.103 61.300 -0.455 0.000 1.374 22 I CB -0.411 37.254 38.000 -0.559 0.000 1.057 22 I HN 0.360 nan 8.210 nan 0.000 0.413 23 A N 0.498 123.112 122.820 -0.345 0.000 1.902 23 A HA -0.206 4.114 4.320 0.000 0.000 0.217 23 A C 2.400 179.942 177.584 -0.070 0.000 1.181 23 A CA 2.499 54.417 52.037 -0.197 0.000 0.623 23 A CB -1.113 17.826 19.000 -0.102 0.000 0.818 23 A HN 0.386 nan 8.150 nan 0.000 0.443 24 T N 0.113 114.622 114.554 -0.074 0.000 2.708 24 T HA -0.113 4.237 4.350 0.000 0.000 0.266 24 T C 1.949 176.652 174.700 0.006 0.000 1.037 24 T CA 1.558 63.640 62.100 -0.030 0.000 1.146 24 T CB -0.143 68.697 68.868 -0.048 0.000 0.865 24 T HN 0.331 nan 8.240 nan 0.000 0.435 25 K N 0.686 121.081 120.400 -0.008 0.000 2.148 25 K HA 0.115 4.435 4.320 0.000 0.000 0.204 25 K C 2.006 178.745 176.600 0.231 0.000 1.050 25 K CA 0.939 57.267 56.287 0.069 0.000 0.942 25 K CB -0.700 31.797 32.500 -0.006 0.000 0.724 25 K HN 0.457 nan 8.250 nan 0.000 0.446 26 F N 0.759 120.680 119.950 -0.048 0.000 2.075 26 F HA -0.236 4.291 4.527 0.000 0.000 0.297 26 F C 2.441 178.208 175.800 -0.056 0.000 1.113 26 F CA 0.517 58.488 58.000 -0.049 0.000 1.218 26 F CB -0.252 38.711 39.000 -0.062 0.000 0.984 26 F HN -0.251 nan 8.300 nan 0.000 0.472 27 V N 0.149 120.152 119.914 0.148 0.000 2.332 27 V HA -0.331 3.789 4.120 0.000 0.000 0.248 27 V C 2.128 178.239 176.094 0.029 0.000 1.055 27 V CA 2.183 64.506 62.300 0.039 0.000 1.038 27 V CB -0.640 31.194 31.823 0.018 0.000 0.651 27 V HN 0.363 nan 8.190 nan 0.000 0.450 28 E N -0.153 120.077 120.200 0.050 0.000 2.209 28 E HA -0.229 4.121 4.350 0.000 0.000 0.196 28 E C 1.675 178.297 176.600 0.037 0.000 0.993 28 E CA 1.050 57.476 56.400 0.044 0.000 0.819 28 E CB 0.070 29.805 29.700 0.058 0.000 0.745 28 E HN 0.530 nan 8.360 nan 0.000 0.477 29 E N -0.938 119.283 120.200 0.035 0.000 2.437 29 E HA 0.073 4.423 4.350 0.000 0.000 0.189 29 E C 0.815 177.392 176.600 -0.037 0.000 1.054 29 E CA 0.601 57.002 56.400 0.002 0.000 0.874 29 E CB 0.852 30.546 29.700 -0.011 0.000 1.011 29 E HN 0.436 nan 8.360 nan 0.000 0.474 30 G N 0.809 109.588 108.800 -0.034 0.000 2.157 30 G HA2 -0.263 3.697 3.960 0.000 0.000 0.239 30 G HA3 -0.263 3.697 3.960 0.000 0.000 0.239 30 G C 0.447 175.293 174.900 -0.089 0.000 0.982 30 G CA 0.130 45.198 45.100 -0.053 0.000 0.650 30 G HN 0.485 nan 8.290 nan 0.000 0.527 31 A N 0.204 122.960 122.820 -0.107 0.000 2.304 31 A HA 0.712 5.032 4.320 0.000 0.000 0.301 31 A C 0.442 177.913 177.584 -0.188 0.000 1.132 31 A CA -0.403 51.542 52.037 -0.153 0.000 0.819 31 A CB 0.709 19.586 19.000 -0.205 0.000 1.094 31 A HN 0.161 nan 8.150 nan 0.000 0.492 32 K N 1.123 121.339 120.400 -0.306 0.000 2.249 32 K HA 0.485 4.805 4.320 0.000 0.000 0.280 32 K C -0.753 175.510 176.600 -0.563 0.000 1.033 32 K CA -0.127 55.767 56.287 -0.655 0.000 0.946 32 K CB 1.322 33.245 32.500 -0.962 0.000 1.005 32 K HN 0.372 nan 8.250 nan 0.000 0.469 33 V N 3.260 122.851 119.914 -0.538 0.000 2.735 33 V HA 0.432 4.552 4.120 0.000 0.000 0.310 33 V C -0.735 175.345 176.094 -0.024 0.000 1.061 33 V CA -1.017 61.171 62.300 -0.187 0.000 0.913 33 V CB 1.911 33.716 31.823 -0.030 0.000 1.005 33 V HN 0.722 nan 8.190 nan 0.000 0.428 34 M N 6.246 125.884 119.600 0.063 0.000 2.093 34 M HA 0.629 5.109 4.480 0.000 0.000 0.297 34 M C -0.896 175.435 176.300 0.052 0.000 0.938 34 M CA -0.341 55.034 55.300 0.125 0.000 0.920 34 M CB 1.130 33.782 32.600 0.087 0.000 1.517 34 M HN 0.641 nan 8.290 nan 0.000 0.427 35 I N 1.662 122.294 120.570 0.102 0.000 2.488 35 I HA 0.881 5.051 4.170 0.000 0.000 0.299 35 I C -0.138 176.042 176.117 0.105 0.000 0.984 35 I CA -0.513 60.853 61.300 0.109 0.000 1.250 35 I CB 1.767 39.863 38.000 0.160 0.000 1.389 35 I HN 0.735 nan 8.210 nan 0.000 0.488 36 T N 0.559 115.160 114.554 0.079 0.000 2.930 36 T HA 0.762 5.112 4.350 0.000 0.000 0.290 36 T C -0.955 173.844 174.700 0.166 0.000 1.052 36 T CA -0.474 61.637 62.100 0.019 0.000 1.017 36 T CB 2.221 71.084 68.868 -0.008 0.000 1.137 36 T HN 0.950 nan 8.240 nan 0.000 0.511 37 D N -1.324 119.178 120.400 0.170 0.000 2.926 37 D HA 0.189 4.829 4.640 0.000 0.000 0.272 37 D C 0.313 176.644 176.300 0.052 0.000 1.172 37 D CA -0.600 53.491 54.000 0.152 0.000 0.731 37 D CB 1.063 42.033 40.800 0.282 0.000 1.282 37 D HN 0.722 nan 8.370 nan 0.000 0.430 38 R N 0.200 120.586 120.500 -0.191 0.000 2.310 38 R HA 0.225 4.565 4.340 0.000 0.000 0.202 38 R C -0.338 175.775 176.300 -0.311 0.000 0.933 38 R CA 0.352 56.270 56.100 -0.302 0.000 1.054 38 R CB -0.214 29.835 30.300 -0.418 0.000 0.985 38 R HN 0.313 nan 8.270 nan 0.000 0.489 39 H N 0.724 119.855 119.070 0.102 0.000 2.718 39 H HA 0.158 4.714 4.556 -0.000 0.000 0.295 39 H C 0.647 175.969 175.328 -0.010 0.000 1.051 39 H CA -0.275 55.792 56.048 0.031 0.000 1.260 39 H CB 1.997 31.745 29.762 -0.024 0.000 1.403 39 H HN 0.213 nan 8.280 nan 0.000 0.488 40 S N 2.081 117.866 115.700 0.142 0.000 2.382 40 S HA -0.262 4.208 4.470 0.000 0.000 0.228 40 S C 1.760 176.250 174.600 -0.185 0.000 1.027 40 S CA 1.430 59.674 58.200 0.073 0.000 0.991 40 S CB -0.019 63.283 63.200 0.169 0.000 0.823 40 S HN 0.781 nan 8.310 nan 0.000 0.469 41 D N 2.935 123.285 120.400 -0.082 0.000 2.137 41 D HA -0.205 4.435 4.640 0.000 0.000 0.189 41 D C 2.320 178.512 176.300 -0.180 0.000 0.998 41 D CA 2.209 56.147 54.000 -0.103 0.000 0.839 41 D CB -1.206 39.556 40.800 -0.063 0.000 0.962 41 D HN 0.638 nan 8.370 nan 0.000 0.446 42 V N -0.956 118.849 119.914 -0.182 0.000 2.515 42 V HA 0.058 4.178 4.120 0.000 0.000 0.250 42 V C 2.630 178.506 176.094 -0.363 0.000 1.058 42 V CA 1.889 64.068 62.300 -0.201 0.000 1.064 42 V CB -1.474 30.274 31.823 -0.126 0.000 0.675 42 V HN 0.297 nan 8.190 nan 0.000 0.461 43 G N 0.701 109.065 108.800 -0.726 0.000 2.514 43 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 43 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 43 G C 1.458 175.818 174.900 -0.900 0.000 1.198 43 G CA 1.127 45.311 45.100 -1.526 0.000 0.780 43 G HN 0.556 nan 8.290 nan 0.000 0.565 44 E N 0.864 120.677 120.200 -0.645 0.000 2.070 44 E HA -0.155 4.195 4.350 0.000 0.000 0.197 44 E C 2.470 178.998 176.600 -0.120 0.000 1.004 44 E CA 1.145 57.433 56.400 -0.188 0.000 0.805 44 E CB -0.327 29.318 29.700 -0.091 0.000 0.744 44 E HN 0.464 nan 8.360 nan 0.000 0.451 45 K N 0.481 120.793 120.400 -0.148 0.000 2.147 45 K HA -0.061 4.259 4.320 0.000 0.000 0.205 45 K C 2.184 178.740 176.600 -0.073 0.000 1.049 45 K CA 1.033 57.266 56.287 -0.090 0.000 0.936 45 K CB -0.109 32.337 32.500 -0.089 0.000 0.722 45 K HN 0.063 nan 8.250 nan 0.000 0.446 46 A N 1.565 124.323 122.820 -0.103 0.000 1.873 46 A HA -0.079 4.241 4.320 0.000 0.000 0.215 46 A C 2.391 179.967 177.584 -0.014 0.000 1.186 46 A CA 1.705 53.707 52.037 -0.059 0.000 0.616 46 A CB -0.650 18.310 19.000 -0.067 0.000 0.823 46 A HN 0.309 nan 8.150 nan 0.000 0.442 47 A N -0.212 122.615 122.820 0.012 0.000 1.883 47 A HA -0.198 4.122 4.320 0.000 0.000 0.217 47 A C 2.145 179.757 177.584 0.046 0.000 1.186 47 A CA 2.078 54.154 52.037 0.066 0.000 0.624 47 A CB -0.485 18.598 19.000 0.139 0.000 0.822 47 A HN 0.530 nan 8.150 nan 0.000 0.444 48 K N 0.270 120.687 120.400 0.028 0.000 2.147 48 K HA -0.128 4.192 4.320 0.000 0.000 0.205 48 K C 2.151 178.758 176.600 0.012 0.000 1.049 48 K CA 1.534 57.835 56.287 0.022 0.000 0.936 48 K CB -0.157 32.350 32.500 0.011 0.000 0.722 48 K HN 0.630 nan 8.250 nan 0.000 0.446 49 S N -0.682 115.018 115.700 0.001 0.000 2.481 49 S HA -0.048 4.422 4.470 0.000 0.000 0.231 49 S C 1.737 176.338 174.600 0.002 0.000 0.996 49 S CA 0.851 59.049 58.200 -0.003 0.000 0.942 49 S CB 0.122 63.314 63.200 -0.013 0.000 0.768 49 S HN 0.091 nan 8.310 nan 0.000 0.520 50 V N 0.593 120.512 119.914 0.009 0.000 2.575 50 V HA 0.469 4.589 4.120 0.000 0.000 0.242 50 V C 1.434 177.538 176.094 0.017 0.000 1.045 50 V CA 1.028 63.334 62.300 0.010 0.000 1.065 50 V CB -0.256 31.574 31.823 0.011 0.000 0.717 50 V HN 0.771 nan 8.190 nan 0.000 0.467 51 G N -0.470 108.346 108.800 0.026 0.000 2.490 51 G HA2 0.449 4.409 3.960 0.000 0.000 0.308 51 G HA3 0.449 4.409 3.960 0.000 0.000 0.308 51 G C -0.642 174.284 174.900 0.044 0.000 1.286 51 G CA 0.158 45.276 45.100 0.030 0.000 0.825 51 G HN 0.167 nan 8.290 nan 0.000 0.479 52 T N -0.972 113.611 114.554 0.048 0.000 2.874 52 T HA 0.524 4.874 4.350 0.000 0.000 0.281 52 T C -1.727 173.030 174.700 0.096 0.000 0.994 52 T CA -1.226 60.910 62.100 0.061 0.000 1.015 52 T CB 1.937 70.836 68.868 0.051 0.000 1.028 52 T HN 0.130 nan 8.240 nan 0.000 0.523 53 P HA -0.151 nan 4.420 nan 0.000 0.218 53 P C 1.236 178.672 177.300 0.227 0.000 1.146 53 P CA 1.139 64.325 63.100 0.143 0.000 0.820 53 P CB -0.054 31.697 31.700 0.085 0.000 0.778 54 D N -0.731 119.778 120.400 0.182 0.000 2.347 54 D HA -0.149 4.491 4.640 0.000 0.000 0.215 54 D C 1.491 177.937 176.300 0.244 0.000 0.976 54 D CA 0.812 54.950 54.000 0.230 0.000 0.884 54 D CB -0.282 40.593 40.800 0.124 0.000 0.915 54 D HN 0.413 nan 8.370 nan 0.000 0.526 55 Q N 0.013 119.898 119.800 0.141 0.000 2.369 55 Q HA 0.313 4.653 4.340 0.000 0.000 0.254 55 Q C 0.849 176.772 176.000 -0.129 0.000 0.858 55 Q CA -0.132 55.649 55.803 -0.036 0.000 0.961 55 Q CB 1.300 30.026 28.738 -0.020 0.000 1.119 55 Q HN 0.252 nan 8.270 nan 0.000 0.538 56 I N 0.632 121.251 120.570 0.082 0.000 2.722 56 I HA 0.327 4.497 4.170 0.000 0.000 0.292 56 I C -2.010 174.271 176.117 0.274 0.000 1.267 56 I CA -0.544 60.830 61.300 0.122 0.000 1.036 56 I CB 2.513 40.547 38.000 0.057 0.000 1.281 56 I HN 0.109 nan 8.210 nan 0.000 0.423 57 Q N 4.587 124.588 119.800 0.336 0.000 2.544 57 Q HA 0.489 4.829 4.340 0.000 0.000 0.291 57 Q C -1.854 174.313 176.000 0.279 0.000 1.068 57 Q CA -0.694 55.278 55.803 0.283 0.000 0.785 57 Q CB 3.355 32.235 28.738 0.237 0.000 1.481 57 Q HN 0.556 nan 8.270 nan 0.000 0.430 58 F N 0.906 120.924 119.950 0.113 0.000 2.507 58 F HA 0.719 5.246 4.527 -0.000 0.000 0.327 58 F C -1.723 174.171 175.800 0.157 0.000 1.068 58 F CA -1.066 56.995 58.000 0.103 0.000 0.965 58 F CB 1.137 40.168 39.000 0.052 0.000 1.192 58 F HN 0.464 nan 8.300 nan 0.000 0.476 59 F N 5.296 124.478 119.950 -1.280 0.000 2.671 59 F HA 0.300 4.827 4.527 -0.000 0.000 0.332 59 F C -0.724 174.356 175.800 -1.201 0.000 1.189 59 F CA -0.536 56.893 58.000 -0.952 0.000 0.988 59 F CB 1.217 39.930 39.000 -0.479 0.000 1.258 59 F HN 0.598 nan 8.300 nan 0.000 0.471 60 Q N 6.693 125.697 119.800 -1.326 0.000 2.271 60 Q HA 0.152 4.492 4.340 0.000 0.000 0.273 60 Q C -1.273 174.459 176.000 -0.447 0.000 1.051 60 Q CA 0.422 55.837 55.803 -0.647 0.000 0.901 60 Q CB 0.333 28.910 28.738 -0.268 0.000 1.174 60 Q HN 0.840 nan 8.270 nan 0.000 0.385 61 H N 2.982 121.875 119.070 -0.296 0.000 3.112 61 H HA 0.123 4.679 4.556 0.000 0.000 0.347 61 H C -1.972 173.259 175.328 -0.162 0.000 1.188 61 H CA -0.774 55.157 56.048 -0.195 0.000 1.240 61 H CB 1.860 31.557 29.762 -0.107 0.000 1.920 61 H HN 0.709 nan 8.280 nan 0.000 0.535 62 D N 2.451 122.396 120.400 -0.757 0.000 2.280 62 D HA 0.054 4.694 4.640 0.000 0.000 0.236 62 D C 1.139 176.914 176.300 -0.874 0.000 1.082 62 D CA 0.080 53.741 54.000 -0.566 0.000 0.834 62 D CB 1.672 42.311 40.800 -0.269 0.000 1.100 62 D HN 0.643 nan 8.370 nan 0.000 0.486 63 S N 1.964 117.387 115.700 -0.462 0.000 2.440 63 S HA -0.215 4.255 4.470 0.000 0.000 0.238 63 S C 1.666 176.472 174.600 0.345 0.000 1.010 63 S CA 1.387 59.561 58.200 -0.043 0.000 0.972 63 S CB -0.298 63.019 63.200 0.194 0.000 0.774 63 S HN 0.419 nan 8.310 nan 0.000 0.501 64 S N 0.486 116.280 115.700 0.158 0.000 2.562 64 S HA 0.073 4.543 4.470 0.000 0.000 0.221 64 S C 0.303 175.135 174.600 0.388 0.000 0.975 64 S CA 0.222 58.596 58.200 0.291 0.000 0.918 64 S CB -0.513 62.770 63.200 0.139 0.000 0.772 64 S HN 0.506 nan 8.310 nan 0.000 0.531 65 D N 2.151 122.688 120.400 0.228 0.000 2.422 65 D HA 0.190 4.830 4.640 0.000 0.000 0.227 65 D C 0.915 177.422 176.300 0.345 0.000 1.190 65 D CA -0.250 53.873 54.000 0.206 0.000 0.905 65 D CB 0.793 41.633 40.800 0.067 0.000 1.034 65 D HN 0.395 nan 8.370 nan 0.000 0.507 66 E N 2.744 122.991 120.200 0.079 0.000 2.023 66 E HA -0.243 4.107 4.350 0.000 0.000 0.196 66 E C 0.686 177.268 176.600 -0.031 0.000 1.003 66 E CA 1.417 57.615 56.400 -0.336 0.000 0.809 66 E CB 0.236 29.374 29.700 -0.938 0.000 0.755 66 E HN 0.518 nan 8.360 nan 0.000 0.449 67 D N -0.358 120.028 120.400 -0.022 0.000 2.123 67 D HA -0.148 4.492 4.640 0.000 0.000 0.196 67 D C 1.891 178.235 176.300 0.073 0.000 0.992 67 D CA 1.328 55.335 54.000 0.012 0.000 0.833 67 D CB -0.725 40.080 40.800 0.008 0.000 0.954 67 D HN 0.416 nan 8.370 nan 0.000 0.455 68 G N -0.089 108.795 108.800 0.140 0.000 2.475 68 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 68 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 68 G C 1.468 176.253 174.900 -0.191 0.000 1.125 68 G CA 0.446 45.612 45.100 0.109 0.000 0.755 68 G HN 0.293 nan 8.290 nan 0.000 0.565 69 W N 0.993 122.239 121.300 -0.090 0.000 2.342 69 W HA -0.055 4.605 4.660 -0.000 0.000 0.297 69 W C 3.014 179.478 176.519 -0.091 0.000 1.213 69 W CA 1.695 58.954 57.345 -0.142 0.000 1.251 69 W CB -0.345 29.118 29.460 0.006 0.000 1.136 69 W HN 0.082 nan 8.180 nan 0.000 0.526 70 T N 0.000 114.629 114.554 0.125 0.000 2.777 70 T HA -0.168 4.182 4.350 0.000 0.000 0.266 70 T C 1.579 176.280 174.700 0.002 0.000 1.040 70 T CA 1.477 63.602 62.100 0.041 0.000 1.141 70 T CB -0.209 68.652 68.868 -0.013 0.000 0.868 70 T HN 0.132 nan 8.240 nan 0.000 0.444 71 K N 0.683 121.058 120.400 -0.041 0.000 2.148 71 K HA 0.008 4.328 4.320 0.000 0.000 0.204 71 K C 2.170 178.537 176.600 -0.388 0.000 1.050 71 K CA 0.752 56.993 56.287 -0.076 0.000 0.942 71 K CB -0.312 32.242 32.500 0.090 0.000 0.724 71 K HN 0.160 nan 8.250 nan 0.000 0.446 72 L N 0.345 121.224 121.223 -0.572 0.000 2.056 72 L HA -0.083 4.257 4.340 0.000 0.000 0.207 72 L C 1.862 178.368 176.870 -0.607 0.000 1.078 72 L CA 1.650 55.845 54.840 -1.074 0.000 0.749 72 L CB -0.463 41.066 42.059 -0.884 0.000 0.901 72 L HN -0.014 nan 8.230 nan 0.000 0.433 73 F N 0.299 120.048 119.950 -0.335 0.000 2.186 73 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 73 F C 2.296 177.980 175.800 -0.193 0.000 1.090 73 F CA 1.630 59.520 58.000 -0.183 0.000 1.307 73 F CB -0.436 38.520 39.000 -0.072 0.000 1.019 73 F HN 0.193 nan 8.300 nan 0.000 0.489 74 D N -0.105 120.276 120.400 -0.033 0.000 2.117 74 D HA -0.136 4.504 4.640 0.000 0.000 0.198 74 D C 2.346 178.557 176.300 -0.147 0.000 0.982 74 D CA 1.399 55.359 54.000 -0.067 0.000 0.828 74 D CB -0.579 40.187 40.800 -0.056 0.000 0.967 74 D HN 0.254 nan 8.370 nan 0.000 0.464 75 A N 0.472 123.127 122.820 -0.275 0.000 1.898 75 A HA -0.133 4.187 4.320 0.000 0.000 0.216 75 A C 2.370 179.784 177.584 -0.284 0.000 1.181 75 A CA 1.941 53.809 52.037 -0.281 0.000 0.620 75 A CB -0.827 17.929 19.000 -0.408 0.000 0.819 75 A HN 0.198 nan 8.150 nan 0.000 0.442 76 T N -0.491 113.871 114.554 -0.319 0.000 2.708 76 T HA -0.150 4.200 4.350 0.000 0.000 0.266 76 T C 1.876 176.506 174.700 -0.117 0.000 1.037 76 T CA 1.563 63.542 62.100 -0.202 0.000 1.146 76 T CB -0.231 68.501 68.868 -0.227 0.000 0.865 76 T HN 0.716 nan 8.240 nan 0.000 0.435 77 E N 1.077 121.218 120.200 -0.098 0.000 2.077 77 E HA -0.172 4.178 4.350 0.000 0.000 0.193 77 E C 2.252 178.812 176.600 -0.066 0.000 0.989 77 E CA 1.065 57.444 56.400 -0.036 0.000 0.800 77 E CB -0.067 29.634 29.700 0.001 0.000 0.746 77 E HN 0.385 nan 8.360 nan 0.000 0.452 78 K N -0.211 120.125 120.400 -0.107 0.000 2.147 78 K HA -0.131 4.189 4.320 0.000 0.000 0.205 78 K C 1.837 178.333 176.600 -0.173 0.000 1.049 78 K CA 1.172 57.391 56.287 -0.113 0.000 0.936 78 K CB -0.073 32.362 32.500 -0.109 0.000 0.722 78 K HN 0.179 nan 8.250 nan 0.000 0.446 79 A N -0.314 122.322 122.820 -0.307 0.000 1.943 79 A HA 0.090 4.410 4.320 0.000 0.000 0.213 79 A C 1.333 178.572 177.584 -0.574 0.000 1.181 79 A CA 0.632 52.334 52.037 -0.558 0.000 0.653 79 A CB -0.080 18.356 19.000 -0.940 0.000 0.833 79 A HN 0.345 nan 8.150 nan 0.000 0.451 80 F N -1.413 118.512 119.950 -0.042 0.000 2.767 80 F HA 0.463 4.990 4.527 -0.000 0.000 0.323 80 F C 1.228 177.008 175.800 -0.033 0.000 1.091 80 F CA 0.348 58.328 58.000 -0.035 0.000 1.192 80 F CB 0.785 39.761 39.000 -0.040 0.000 1.056 80 F HN 0.470 nan 8.300 nan 0.000 0.571 81 G N 0.804 109.664 108.800 0.100 0.000 2.566 81 G HA2 -0.118 3.842 3.960 0.000 0.000 0.599 81 G HA3 -0.118 3.842 3.960 0.000 0.000 0.599 81 G C -3.008 171.925 174.900 0.055 0.000 1.292 81 G CA -1.574 43.561 45.100 0.059 0.000 0.922 81 G HN -0.154 nan 8.290 nan 0.000 0.514 82 P HA 0.271 nan 4.420 nan 0.000 0.260 82 P C 0.538 177.864 177.300 0.044 0.000 1.172 82 P CA -0.197 62.929 63.100 0.043 0.000 0.760 82 P CB 0.543 32.261 31.700 0.030 0.000 0.773 83 V N 3.502 123.450 119.914 0.056 0.000 2.637 83 V HA 0.058 4.178 4.120 0.000 0.000 0.296 83 V C 1.457 177.583 176.094 0.054 0.000 1.046 83 V CA 1.206 63.516 62.300 0.018 0.000 1.066 83 V CB 0.817 32.589 31.823 -0.086 0.000 0.968 83 V HN 0.753 nan 8.190 nan 0.000 0.483 84 S N 1.701 117.411 115.700 0.017 0.000 2.589 84 S HA 0.189 4.659 4.470 0.000 0.000 0.235 84 S C 0.524 175.133 174.600 0.016 0.000 1.051 84 S CA -0.090 58.119 58.200 0.016 0.000 0.978 84 S CB 0.615 63.805 63.200 -0.017 0.000 0.929 84 S HN 0.669 nan 8.310 nan 0.000 0.523 85 T N 2.627 117.190 114.554 0.014 0.000 2.916 85 T HA 0.697 5.047 4.350 0.000 0.000 0.298 85 T C -1.798 172.949 174.700 0.079 0.000 1.031 85 T CA -0.473 61.649 62.100 0.038 0.000 0.993 85 T CB 1.982 70.850 68.868 0.000 0.000 1.045 85 T HN 0.259 nan 8.240 nan 0.000 0.454 86 L N 3.343 124.637 121.223 0.118 0.000 2.410 86 L HA 0.799 5.139 4.340 0.000 0.000 0.270 86 L C -1.528 175.433 176.870 0.151 0.000 0.983 86 L CA -0.640 54.289 54.840 0.148 0.000 0.822 86 L CB 1.900 44.089 42.059 0.216 0.000 1.285 86 L HN 0.501 nan 8.230 nan 0.000 0.409 87 V N 5.046 125.047 119.914 0.146 0.000 2.349 87 V HA 0.437 4.557 4.120 0.000 0.000 0.284 87 V C -0.185 175.982 176.094 0.122 0.000 1.014 87 V CA -0.676 61.688 62.300 0.107 0.000 0.826 87 V CB 1.170 33.017 31.823 0.039 0.000 1.009 87 V HN 0.719 nan 8.190 nan 0.000 0.431 88 N N 4.623 123.400 118.700 0.128 0.000 2.605 88 N HA 0.086 4.826 4.740 0.000 0.000 0.258 88 N C 0.868 176.430 175.510 0.087 0.000 1.156 88 N CA 0.106 53.251 53.050 0.158 0.000 1.008 88 N CB 0.511 39.076 38.487 0.130 0.000 1.354 88 N HN 0.704 nan 8.380 nan 0.000 0.509 89 N N 1.019 119.764 118.700 0.075 0.000 2.368 89 N HA 0.001 4.741 4.740 0.000 0.000 0.178 89 N C 0.037 175.572 175.510 0.042 0.000 1.076 89 N CA -0.155 52.915 53.050 0.033 0.000 0.889 89 N CB 0.522 39.009 38.487 -0.001 0.000 1.040 89 N HN 0.290 nan 8.380 nan 0.000 0.463 90 A N 0.550 123.410 122.820 0.066 0.000 2.520 90 A HA 0.530 4.850 4.320 0.000 0.000 0.245 90 A C 0.473 178.091 177.584 0.056 0.000 1.072 90 A CA 0.513 52.584 52.037 0.057 0.000 0.761 90 A CB -0.036 18.999 19.000 0.058 0.000 1.004 90 A HN 0.382 nan 8.150 nan 0.000 0.499 91 G N 1.028 109.860 108.800 0.054 0.000 2.601 91 G HA2 0.570 4.530 3.960 0.000 0.000 0.291 91 G HA3 0.570 4.530 3.960 0.000 0.000 0.291 91 G C -0.924 174.029 174.900 0.089 0.000 1.456 91 G CA -0.065 45.074 45.100 0.065 0.000 0.804 91 G HN 1.379 nan 8.290 nan 0.000 0.499 92 I N -1.839 118.797 120.570 0.111 0.000 3.042 92 I HA 0.979 5.149 4.170 0.000 0.000 0.310 92 I C -0.422 175.799 176.117 0.174 0.000 1.117 92 I CA -1.794 59.570 61.300 0.106 0.000 1.003 92 I CB 1.468 39.506 38.000 0.063 0.000 1.228 92 I HN 1.221 nan 8.210 nan 0.000 0.443 93 A N 2.925 125.789 122.820 0.073 0.000 2.454 93 A HA 0.817 5.137 4.320 0.000 0.000 0.302 93 A C -1.384 176.204 177.584 0.006 0.000 1.079 93 A CA -0.588 51.450 52.037 0.001 0.000 0.731 93 A CB 1.807 20.611 19.000 -0.326 0.000 1.299 93 A HN 0.595 nan 8.150 nan 0.000 0.413 94 V N 1.701 121.632 119.914 0.028 0.000 2.531 94 V HA 0.326 4.446 4.120 0.000 0.000 0.301 94 V C 0.235 176.348 176.094 0.033 0.000 1.034 94 V CA -0.632 61.694 62.300 0.044 0.000 0.865 94 V CB 1.706 33.579 31.823 0.084 0.000 0.995 94 V HN 0.961 nan 8.190 nan 0.000 0.424 95 N N 4.760 123.474 118.700 0.023 0.000 3.124 95 N HA 0.200 4.940 4.740 0.000 0.000 0.284 95 N C -0.624 174.913 175.510 0.045 0.000 1.209 95 N CA -0.261 52.804 53.050 0.025 0.000 1.149 95 N CB 0.055 38.551 38.487 0.015 0.000 1.434 95 N HN 0.449 nan 8.380 nan 0.000 0.529 96 K N 0.717 121.157 120.400 0.066 0.000 2.502 96 K HA 0.215 4.535 4.320 0.000 0.000 0.257 96 K C -0.412 176.240 176.600 0.088 0.000 0.938 96 K CA -0.639 55.692 56.287 0.073 0.000 0.819 96 K CB 1.821 34.372 32.500 0.084 0.000 1.333 96 K HN 0.373 nan 8.250 nan 0.000 0.434 97 S N -0.446 115.298 115.700 0.073 0.000 2.645 97 S HA 0.190 4.660 4.470 0.000 0.000 0.266 97 S C 1.455 176.103 174.600 0.081 0.000 1.258 97 S CA -0.717 57.528 58.200 0.075 0.000 0.990 97 S CB 0.859 64.091 63.200 0.053 0.000 0.967 97 S HN 0.241 nan 8.310 nan 0.000 0.556 98 V N 1.247 121.208 119.914 0.079 0.000 2.332 98 V HA -0.191 3.929 4.120 0.000 0.000 0.248 98 V C 2.797 178.901 176.094 0.016 0.000 1.055 98 V CA 2.407 64.744 62.300 0.061 0.000 1.038 98 V CB -1.255 30.593 31.823 0.042 0.000 0.651 98 V HN 1.062 nan 8.190 nan 0.000 0.450 99 E N 0.386 120.595 120.200 0.014 0.000 2.118 99 E HA -0.253 4.097 4.350 0.000 0.000 0.195 99 E C 1.663 178.266 176.600 0.004 0.000 0.992 99 E CA 1.623 58.023 56.400 -0.000 0.000 0.804 99 E CB -0.032 29.671 29.700 0.005 0.000 0.741 99 E HN 0.754 nan 8.360 nan 0.000 0.458 100 E N 0.207 120.421 120.200 0.023 0.000 2.451 100 E HA 0.080 4.430 4.350 0.000 0.000 0.194 100 E C -0.574 176.052 176.600 0.043 0.000 1.027 100 E CA -0.133 56.284 56.400 0.027 0.000 0.914 100 E CB 0.894 30.613 29.700 0.031 0.000 1.054 100 E HN 0.011 nan 8.360 nan 0.000 0.461 101 T N 2.247 116.832 114.554 0.051 0.000 2.780 101 T HA 0.126 4.476 4.350 0.000 0.000 0.294 101 T C 0.442 175.183 174.700 0.068 0.000 0.949 101 T CA -0.381 61.773 62.100 0.091 0.000 1.074 101 T CB 1.080 70.043 68.868 0.159 0.000 0.910 101 T HN 0.165 nan 8.240 nan 0.000 0.501 102 T N 0.865 115.470 114.554 0.085 0.000 2.882 102 T HA 0.162 4.512 4.350 0.000 0.000 0.287 102 T C 1.593 176.361 174.700 0.112 0.000 1.014 102 T CA -0.668 61.474 62.100 0.070 0.000 1.049 102 T CB 0.788 69.695 68.868 0.065 0.000 1.001 102 T HN 0.422 nan 8.240 nan 0.000 0.525 103 T N 1.676 116.277 114.554 0.079 0.000 2.833 103 T HA -0.028 4.322 4.350 0.000 0.000 0.269 103 T C 2.327 177.138 174.700 0.185 0.000 1.054 103 T CA 1.278 63.450 62.100 0.120 0.000 1.135 103 T CB -0.683 68.219 68.868 0.055 0.000 0.869 103 T HN 0.814 nan 8.240 nan 0.000 0.466 104 A N 1.608 124.504 122.820 0.127 0.000 1.898 104 A HA -0.108 4.212 4.320 0.000 0.000 0.216 104 A C 2.210 179.868 177.584 0.124 0.000 1.181 104 A CA 1.491 53.594 52.037 0.110 0.000 0.620 104 A CB -0.480 18.566 19.000 0.077 0.000 0.819 104 A HN 0.535 nan 8.150 nan 0.000 0.442 105 E N -1.156 119.126 120.200 0.136 0.000 2.077 105 E HA -0.198 4.152 4.350 0.000 0.000 0.193 105 E C 1.866 178.566 176.600 0.167 0.000 0.989 105 E CA 1.067 57.546 56.400 0.132 0.000 0.800 105 E CB -0.281 29.499 29.700 0.132 0.000 0.746 105 E HN 0.850 nan 8.360 nan 0.000 0.452 106 W N 2.136 123.453 121.300 0.029 0.000 2.333 106 W HA -0.219 4.441 4.660 0.000 0.000 0.316 106 W C 1.836 178.368 176.519 0.021 0.000 1.215 106 W CA 1.503 58.863 57.345 0.025 0.000 1.278 106 W CB -0.180 29.291 29.460 0.018 0.000 1.154 106 W HN -0.017 nan 8.180 nan 0.000 0.486 107 R N 0.267 120.862 120.500 0.157 0.000 2.092 107 R HA -0.164 4.176 4.340 0.000 0.000 0.231 107 R C 2.369 178.651 176.300 -0.030 0.000 1.119 107 R CA 1.624 57.743 56.100 0.032 0.000 0.970 107 R CB -0.650 29.723 30.300 0.122 0.000 0.864 107 R HN 0.169 nan 8.270 nan 0.000 0.440 108 K N 1.304 121.712 120.400 0.012 0.000 2.026 108 K HA -0.136 4.184 4.320 0.000 0.000 0.208 108 K C 2.123 178.705 176.600 -0.030 0.000 1.048 108 K CA 1.108 57.399 56.287 0.007 0.000 0.929 108 K CB -0.096 32.423 32.500 0.033 0.000 0.713 108 K HN 0.130 nan 8.250 nan 0.000 0.439 109 L N 1.032 122.220 121.223 -0.057 0.000 2.093 109 L HA -0.110 4.230 4.340 0.000 0.000 0.208 109 L C 2.090 178.862 176.870 -0.163 0.000 1.085 109 L CA 0.968 55.762 54.840 -0.077 0.000 0.755 109 L CB -0.067 41.958 42.059 -0.056 0.000 0.904 109 L HN 0.232 nan 8.230 nan 0.000 0.435 110 L N -0.471 120.581 121.223 -0.284 0.000 2.141 110 L HA -0.131 4.209 4.340 0.000 0.000 0.209 110 L C 2.808 179.561 176.870 -0.194 0.000 1.094 110 L CA 0.836 55.482 54.840 -0.323 0.000 0.763 110 L CB -0.800 40.967 42.059 -0.486 0.000 0.908 110 L HN 0.347 nan 8.230 nan 0.000 0.437 111 A N -0.189 122.558 122.820 -0.122 0.000 1.908 111 A HA -0.153 4.167 4.320 0.000 0.000 0.218 111 A C 2.283 179.846 177.584 -0.036 0.000 1.181 111 A CA 2.004 54.008 52.037 -0.053 0.000 0.627 111 A CB -0.631 18.374 19.000 0.008 0.000 0.818 111 A HN 0.209 nan 8.150 nan 0.000 0.445 112 V N 0.166 120.061 119.914 -0.031 0.000 2.300 112 V HA -0.136 3.984 4.120 0.000 0.000 0.241 112 V C 2.130 178.212 176.094 -0.020 0.000 1.034 112 V CA 1.910 64.210 62.300 0.001 0.000 1.021 112 V CB -0.991 30.837 31.823 0.008 0.000 0.662 112 V HN 0.503 nan 8.190 nan 0.000 0.458 113 N N -0.047 118.614 118.700 -0.065 0.000 2.244 113 N HA -0.082 4.658 4.740 0.000 0.000 0.183 113 N C 1.327 176.757 175.510 -0.132 0.000 1.016 113 N CA 1.125 54.114 53.050 -0.101 0.000 0.866 113 N CB -0.083 38.310 38.487 -0.157 0.000 0.980 113 N HN 0.371 nan 8.380 nan 0.000 0.430 114 L N -0.052 121.074 121.223 -0.161 0.000 2.590 114 L HA 0.232 4.572 4.340 0.000 0.000 0.181 114 L C 1.042 177.796 176.870 -0.193 0.000 1.134 114 L CA 1.237 55.970 54.840 -0.179 0.000 0.850 114 L CB -0.720 41.205 42.059 -0.224 0.000 1.172 114 L HN -0.165 nan 8.230 nan 0.000 0.498 115 D N 0.203 120.446 120.400 -0.261 0.000 2.104 115 D HA -0.147 4.493 4.640 0.000 0.000 0.194 115 D C 2.034 177.934 176.300 -0.666 0.000 0.994 115 D CA 1.602 55.301 54.000 -0.501 0.000 0.830 115 D CB -0.614 39.906 40.800 -0.465 0.000 0.959 115 D HN 0.515 nan 8.370 nan 0.000 0.452 116 G N 0.614 109.274 108.800 -0.233 0.000 2.440 116 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 116 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 116 G C 1.847 176.777 174.900 0.049 0.000 1.154 116 G CA 0.989 46.148 45.100 0.099 0.000 0.767 116 G HN 0.274 nan 8.290 nan 0.000 0.552 117 V N 0.435 120.334 119.914 -0.025 0.000 2.427 117 V HA -0.075 4.045 4.120 0.000 0.000 0.248 117 V C 2.299 178.324 176.094 -0.115 0.000 1.051 117 V CA 1.604 63.881 62.300 -0.038 0.000 1.048 117 V CB -0.617 31.189 31.823 -0.028 0.000 0.666 117 V HN 0.384 nan 8.190 nan 0.000 0.456 118 F N 0.954 120.729 119.950 -0.290 0.000 2.075 118 F HA -0.172 4.355 4.527 0.000 0.000 0.297 118 F C 2.119 177.767 175.800 -0.253 0.000 1.113 118 F CA 1.406 59.239 58.000 -0.279 0.000 1.218 118 F CB -0.742 38.054 39.000 -0.341 0.000 0.984 118 F HN 0.148 nan 8.300 nan 0.000 0.472 119 F N 0.481 120.070 119.950 -0.602 0.000 2.095 119 F HA -0.172 4.355 4.527 0.000 0.000 0.298 119 F C 2.725 177.775 175.800 -1.250 0.000 1.104 119 F CA 0.719 58.176 58.000 -0.906 0.000 1.232 119 F CB -1.204 37.403 39.000 -0.655 0.000 0.987 119 F HN 0.150 nan 8.300 nan 0.000 0.475 120 G N -0.512 107.476 108.800 -1.353 0.000 2.402 120 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 120 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 120 G C 1.591 176.121 174.900 -0.617 0.000 1.162 120 G CA 1.377 45.521 45.100 -1.593 0.000 0.777 120 G HN 0.239 nan 8.290 nan 0.000 0.539 121 T N 0.148 114.458 114.554 -0.406 0.000 2.708 121 T HA -0.082 4.268 4.350 0.000 0.000 0.266 121 T C 2.303 176.854 174.700 -0.249 0.000 1.037 121 T CA 1.285 63.257 62.100 -0.214 0.000 1.146 121 T CB -0.113 68.690 68.868 -0.108 0.000 0.865 121 T HN 0.300 nan 8.240 nan 0.000 0.435 122 R N 0.343 120.610 120.500 -0.388 0.000 2.082 122 R HA -0.081 4.259 4.340 0.000 0.000 0.234 122 R C 2.432 178.522 176.300 -0.350 0.000 1.136 122 R CA 1.421 57.298 56.100 -0.371 0.000 0.935 122 R CB -0.600 29.332 30.300 -0.613 0.000 0.842 122 R HN 0.265 nan 8.270 nan 0.000 0.430 123 L N 0.718 121.665 121.223 -0.460 0.000 2.046 123 L HA -0.023 4.317 4.340 0.000 0.000 0.208 123 L C 2.216 178.742 176.870 -0.574 0.000 1.077 123 L CA 2.349 56.875 54.840 -0.522 0.000 0.747 123 L CB -1.064 40.632 42.059 -0.605 0.000 0.896 123 L HN 0.378 nan 8.230 nan 0.000 0.432 124 G N -0.245 108.303 108.800 -0.419 0.000 2.440 124 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 124 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 124 G C 1.624 176.450 174.900 -0.124 0.000 1.154 124 G CA 1.321 46.328 45.100 -0.154 0.000 0.767 124 G HN 0.496 nan 8.290 nan 0.000 0.552 125 I N 0.329 120.820 120.570 -0.132 0.000 2.179 125 I HA -0.218 3.952 4.170 0.000 0.000 0.242 125 I C 3.053 179.054 176.117 -0.194 0.000 1.088 125 I CA 1.295 62.539 61.300 -0.092 0.000 1.357 125 I CB -0.376 37.615 38.000 -0.015 0.000 1.051 125 I HN 0.250 nan 8.210 nan 0.000 0.409 126 Q N 0.284 119.949 119.800 -0.226 0.000 2.084 126 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 126 Q C 2.325 178.181 176.000 -0.240 0.000 0.978 126 Q CA 1.135 56.790 55.803 -0.247 0.000 0.844 126 Q CB -0.143 28.457 28.738 -0.230 0.000 0.898 126 Q HN 0.412 nan 8.270 nan 0.000 0.426 127 R N 0.015 120.362 120.500 -0.256 0.000 2.127 127 R HA 0.118 4.458 4.340 0.000 0.000 0.217 127 R C 1.808 178.071 176.300 -0.062 0.000 1.074 127 R CA 0.872 56.868 56.100 -0.175 0.000 0.991 127 R CB 0.031 30.174 30.300 -0.263 0.000 0.895 127 R HN 0.378 nan 8.270 nan 0.000 0.450 128 M N 1.255 120.827 119.600 -0.046 0.000 2.428 128 M HA 0.085 4.565 4.480 0.000 0.000 0.239 128 M C 0.416 176.685 176.300 -0.051 0.000 1.121 128 M CA 0.114 55.414 55.300 0.001 0.000 1.019 128 M CB 0.268 32.907 32.600 0.066 0.000 1.485 128 M HN -0.091 nan 8.290 nan 0.000 0.484 129 K N 0.912 121.225 120.400 -0.145 0.000 2.202 129 K HA 0.214 4.534 4.320 0.000 0.000 0.264 129 K C -0.383 176.125 176.600 -0.153 0.000 1.010 129 K CA -0.181 55.984 56.287 -0.203 0.000 0.940 129 K CB 0.152 32.298 32.500 -0.590 0.000 0.983 129 K HN 0.220 nan 8.250 nan 0.000 0.475 130 N N 0.891 119.545 118.700 -0.076 0.000 2.727 130 N HA -0.196 4.544 4.740 0.000 0.000 0.249 130 N C -0.822 174.671 175.510 -0.028 0.000 1.048 130 N CA 0.744 53.774 53.050 -0.034 0.000 0.714 130 N CB -0.650 37.804 38.487 -0.056 0.000 0.959 130 N HN 0.642 nan 8.380 nan 0.000 0.544 131 K N -0.475 119.914 120.400 -0.019 0.000 2.501 131 K HA 0.197 4.517 4.320 0.000 0.000 0.204 131 K C 1.094 177.693 176.600 -0.003 0.000 1.067 131 K CA 0.369 56.649 56.287 -0.013 0.000 1.060 131 K CB 0.975 33.466 32.500 -0.015 0.000 0.873 131 K HN 0.323 nan 8.250 nan 0.000 0.540 132 G N 1.961 110.763 108.800 0.003 0.000 2.258 132 G HA2 -0.276 3.684 3.960 0.000 0.000 0.274 132 G HA3 -0.276 3.684 3.960 0.000 0.000 0.274 132 G C 0.534 175.434 174.900 -0.000 0.000 1.021 132 G CA 0.395 45.498 45.100 0.004 0.000 0.798 132 G HN 0.296 nan 8.290 nan 0.000 0.507 133 L N -0.340 120.883 121.223 -0.000 0.000 2.529 133 L HA 0.376 4.716 4.340 0.000 0.000 0.223 133 L C 2.081 178.944 176.870 -0.013 0.000 1.113 133 L CA 0.508 55.344 54.840 -0.006 0.000 0.861 133 L CB -0.060 41.999 42.059 -0.001 0.000 1.012 133 L HN 0.899 nan 8.230 nan 0.000 0.461 134 G N 1.345 110.142 108.800 -0.005 0.000 2.298 134 G HA2 -0.226 3.734 3.960 0.000 0.000 0.287 134 G HA3 -0.226 3.734 3.960 0.000 0.000 0.287 134 G C 0.353 175.244 174.900 -0.016 0.000 1.075 134 G CA 0.062 45.155 45.100 -0.011 0.000 0.960 134 G HN 0.498 nan 8.290 nan 0.000 0.502 135 A N -0.377 122.445 122.820 0.002 0.000 2.483 135 A HA 0.723 5.043 4.320 0.000 0.000 0.238 135 A C 0.875 178.464 177.584 0.008 0.000 1.070 135 A CA 1.071 53.115 52.037 0.010 0.000 0.770 135 A CB 0.863 19.880 19.000 0.028 0.000 1.008 135 A HN 1.919 nan 8.150 nan 0.000 0.497 136 S N 1.295 117.001 115.700 0.010 0.000 2.614 136 S HA 0.588 5.058 4.470 0.000 0.000 0.275 136 S C -1.032 173.591 174.600 0.038 0.000 1.161 136 S CA -0.554 57.650 58.200 0.007 0.000 0.969 136 S CB 0.401 63.580 63.200 -0.036 0.000 1.059 136 S HN 0.556 nan 8.310 nan 0.000 0.482 137 I N 5.333 125.931 120.570 0.046 0.000 2.362 137 I HA 0.470 4.640 4.170 0.000 0.000 0.289 137 I C -0.711 175.441 176.117 0.059 0.000 0.994 137 I CA -0.631 60.707 61.300 0.064 0.000 1.158 137 I CB 1.551 39.584 38.000 0.056 0.000 1.315 137 I HN 0.561 nan 8.210 nan 0.000 0.451 138 I N 6.362 126.976 120.570 0.072 0.000 2.328 138 I HA 0.269 4.439 4.170 0.000 0.000 0.287 138 I C -0.468 175.680 176.117 0.051 0.000 1.012 138 I CA -0.528 60.810 61.300 0.063 0.000 1.195 138 I CB 0.799 38.846 38.000 0.078 0.000 1.350 138 I HN 0.477 nan 8.210 nan 0.000 0.464 139 N N 6.766 125.484 118.700 0.031 0.000 2.439 139 N HA 0.274 5.014 4.740 0.000 0.000 0.249 139 N C -0.429 175.056 175.510 -0.042 0.000 1.003 139 N CA -0.619 52.433 53.050 0.003 0.000 0.942 139 N CB 1.399 39.882 38.487 -0.006 0.000 1.115 139 N HN 0.475 nan 8.380 nan 0.000 0.505 140 M N 1.913 121.492 119.600 -0.035 0.000 2.364 140 M HA 0.055 4.535 4.480 0.000 0.000 0.342 140 M C 0.800 177.028 176.300 -0.121 0.000 1.601 140 M CA 0.440 55.701 55.300 -0.066 0.000 1.156 140 M CB -0.146 32.437 32.600 -0.028 0.000 1.912 140 M HN 0.468 nan 8.290 nan 0.000 0.460 141 S N 2.611 118.179 115.700 -0.219 0.000 4.093 141 S HA 0.867 5.337 4.470 0.000 0.000 0.213 141 S C -0.394 174.130 174.600 -0.127 0.000 1.039 141 S CA 0.086 58.142 58.200 -0.239 0.000 1.687 141 S CB 0.680 63.615 63.200 -0.442 0.000 0.882 141 S HN 0.860 nan 8.310 nan 0.000 0.701 142 S N -1.520 114.181 115.700 0.002 0.000 2.645 142 S HA 0.248 4.718 4.470 0.000 0.000 0.268 142 S C 0.599 175.359 174.600 0.267 0.000 1.110 142 S CA -0.041 58.217 58.200 0.098 0.000 0.823 142 S CB -0.248 62.993 63.200 0.068 0.000 1.091 142 S HN 0.806 nan 8.310 nan 0.000 0.466 143 I N 0.289 120.916 120.570 0.096 0.000 2.454 143 I HA 0.099 4.269 4.170 0.000 0.000 0.254 143 I C 1.501 177.708 176.117 0.149 0.000 1.156 143 I CA 1.074 62.418 61.300 0.075 0.000 1.433 143 I CB -0.416 37.450 38.000 -0.223 0.000 1.082 143 I HN 0.460 nan 8.210 nan 0.000 0.432 144 E N 1.963 122.228 120.200 0.108 0.000 2.515 144 E HA -0.034 4.316 4.350 0.000 0.000 0.201 144 E C 2.014 178.688 176.600 0.122 0.000 1.071 144 E CA 0.938 57.427 56.400 0.149 0.000 0.880 144 E CB -0.154 29.704 29.700 0.263 0.000 0.828 144 E HN 0.728 nan 8.360 nan 0.000 0.540 145 G N -1.326 107.580 108.800 0.176 0.000 2.887 145 G HA2 0.001 3.961 3.960 0.000 0.000 0.211 145 G HA3 0.001 3.961 3.960 0.000 0.000 0.211 145 G C 1.078 175.977 174.900 -0.003 0.000 1.152 145 G CA -0.220 44.937 45.100 0.095 0.000 0.769 145 G HN 0.128 nan 8.290 nan 0.000 0.541 146 F N 0.085 120.042 119.950 0.011 0.000 2.514 146 F HA 0.303 4.829 4.527 -0.000 0.000 0.281 146 F C 0.991 176.808 175.800 0.029 0.000 1.060 146 F CA 0.073 58.061 58.000 -0.019 0.000 1.397 146 F CB 0.609 39.575 39.000 -0.058 0.000 1.129 146 F HN 0.015 nan 8.300 nan 0.000 0.620 147 V N -2.071 118.002 119.914 0.264 0.000 3.074 147 V HA 0.937 5.057 4.120 0.000 0.000 0.314 147 V C 0.094 176.296 176.094 0.180 0.000 1.117 147 V CA -0.908 61.517 62.300 0.208 0.000 1.014 147 V CB 0.911 32.886 31.823 0.254 0.000 1.057 147 V HN 0.081 nan 8.190 nan 0.000 0.438 148 G N 0.171 109.066 108.800 0.157 0.000 2.502 148 G HA2 0.563 4.523 3.960 0.000 0.000 0.305 148 G HA3 0.563 4.523 3.960 0.000 0.000 0.305 148 G C -1.366 173.638 174.900 0.173 0.000 1.190 148 G CA -0.235 44.954 45.100 0.149 0.000 0.933 148 G HN 0.946 nan 8.290 nan 0.000 0.503 149 D N -0.042 120.458 120.400 0.166 0.000 2.863 149 D HA 0.274 4.914 4.640 0.000 0.000 0.245 149 D C -1.564 174.815 176.300 0.131 0.000 1.211 149 D CA -1.595 52.505 54.000 0.167 0.000 0.888 149 D CB 2.856 43.773 40.800 0.194 0.000 1.483 149 D HN 0.092 nan 8.370 nan 0.000 0.533 150 P HA -0.090 nan 4.420 nan 0.000 0.218 150 P C 0.622 177.971 177.300 0.082 0.000 1.146 150 P CA 0.722 63.872 63.100 0.084 0.000 0.813 150 P CB 0.435 32.174 31.700 0.066 0.000 0.778 151 S N -0.897 114.856 115.700 0.088 0.000 2.601 151 S HA 0.324 4.794 4.470 0.000 0.000 0.244 151 S C 0.750 175.404 174.600 0.090 0.000 1.001 151 S CA -0.294 57.953 58.200 0.078 0.000 0.984 151 S CB -0.138 63.097 63.200 0.059 0.000 0.842 151 S HN 0.103 nan 8.310 nan 0.000 0.474 152 L N 0.710 122.006 121.223 0.122 0.000 3.186 152 L HA 0.346 4.686 4.340 0.000 0.000 0.317 152 L C 1.745 178.738 176.870 0.205 0.000 1.296 152 L CA -0.417 54.516 54.840 0.156 0.000 0.870 152 L CB 0.122 42.281 42.059 0.166 0.000 1.302 152 L HN 0.362 nan 8.230 nan 0.000 0.590 153 G N 0.858 109.768 108.800 0.184 0.000 2.586 153 G HA2 -0.353 3.607 3.960 0.000 0.000 0.218 153 G HA3 -0.353 3.607 3.960 0.000 0.000 0.218 153 G C 1.622 176.686 174.900 0.273 0.000 1.216 153 G CA 1.277 46.505 45.100 0.214 0.000 0.786 153 G HN 0.495 nan 8.290 nan 0.000 0.583 154 A N -0.341 122.660 122.820 0.302 0.000 1.883 154 A HA -0.096 4.224 4.320 0.000 0.000 0.217 154 A C 2.274 179.883 177.584 0.042 0.000 1.186 154 A CA 1.981 54.128 52.037 0.184 0.000 0.624 154 A CB -0.825 18.268 19.000 0.155 0.000 0.822 154 A HN 0.501 nan 8.150 nan 0.000 0.444 155 Y N 1.035 121.335 120.300 -0.001 0.000 2.097 155 Y HA -0.295 4.256 4.550 0.000 0.000 0.282 155 Y C 2.231 178.123 175.900 -0.014 0.000 1.152 155 Y CA 2.256 60.343 58.100 -0.023 0.000 1.136 155 Y CB -0.723 37.739 38.460 0.005 0.000 0.975 155 Y HN 0.488 nan 8.280 nan 0.000 0.498 156 N N -0.413 118.371 118.700 0.138 0.000 2.094 156 N HA -0.266 4.474 4.740 0.000 0.000 0.191 156 N C 1.970 177.473 175.510 -0.011 0.000 1.023 156 N CA 1.224 54.315 53.050 0.068 0.000 0.857 156 N CB -0.395 38.170 38.487 0.130 0.000 1.013 156 N HN 0.477 nan 8.380 nan 0.000 0.426 157 A N 0.788 123.615 122.820 0.012 0.000 1.858 157 A HA -0.202 4.118 4.320 0.000 0.000 0.216 157 A C 2.321 179.822 177.584 -0.138 0.000 1.190 157 A CA 2.085 54.112 52.037 -0.016 0.000 0.617 157 A CB -1.050 17.985 19.000 0.058 0.000 0.827 157 A HN 0.441 nan 8.150 nan 0.000 0.443 158 S N -0.351 115.207 115.700 -0.238 0.000 2.382 158 S HA -0.184 4.286 4.470 0.000 0.000 0.228 158 S C 1.840 176.290 174.600 -0.249 0.000 1.027 158 S CA 1.511 59.548 58.200 -0.272 0.000 0.991 158 S CB -0.283 62.726 63.200 -0.319 0.000 0.823 158 S HN 0.431 nan 8.310 nan 0.000 0.469 159 K N 1.401 121.625 120.400 -0.293 0.000 2.155 159 K HA 0.132 4.452 4.320 0.000 0.000 0.203 159 K C 2.364 178.887 176.600 -0.128 0.000 1.052 159 K CA 1.205 57.346 56.287 -0.243 0.000 0.948 159 K CB -1.302 31.019 32.500 -0.299 0.000 0.728 159 K HN 0.550 nan 8.250 nan 0.000 0.448 160 G N 1.016 109.751 108.800 -0.109 0.000 2.421 160 G HA2 -0.154 3.806 3.960 0.000 0.000 0.217 160 G HA3 -0.154 3.806 3.960 0.000 0.000 0.217 160 G C 1.688 176.532 174.900 -0.093 0.000 1.143 160 G CA 0.931 45.976 45.100 -0.090 0.000 0.784 160 G HN 0.346 nan 8.290 nan 0.000 0.541 161 A N 0.409 123.168 122.820 -0.102 0.000 1.855 161 A HA 0.070 4.391 4.320 0.000 0.000 0.215 161 A C 2.584 180.112 177.584 -0.093 0.000 1.191 161 A CA 1.771 53.748 52.037 -0.101 0.000 0.613 161 A CB -0.786 18.140 19.000 -0.124 0.000 0.829 161 A HN 0.229 nan 8.150 nan 0.000 0.442 162 V N 0.405 120.258 119.914 -0.102 0.000 2.324 162 V HA -0.312 3.808 4.120 0.000 0.000 0.250 162 V C 2.663 178.726 176.094 -0.052 0.000 1.060 162 V CA 2.433 64.686 62.300 -0.079 0.000 1.042 162 V CB -0.905 30.858 31.823 -0.099 0.000 0.650 162 V HN 0.685 nan 8.190 nan 0.000 0.450 163 R N -0.056 120.416 120.500 -0.047 0.000 2.094 163 R HA -0.185 4.155 4.340 0.000 0.000 0.239 163 R C 2.158 178.435 176.300 -0.039 0.000 1.137 163 R CA 2.147 58.239 56.100 -0.014 0.000 0.943 163 R CB -0.167 30.098 30.300 -0.059 0.000 0.850 163 R HN 0.404 nan 8.270 nan 0.000 0.433 164 I N 0.555 121.086 120.570 -0.064 0.000 2.480 164 I HA -0.167 4.003 4.170 0.000 0.000 0.251 164 I C 2.473 178.566 176.117 -0.040 0.000 1.124 164 I CA 0.816 62.081 61.300 -0.059 0.000 1.444 164 I CB -1.066 36.893 38.000 -0.069 0.000 1.098 164 I HN 0.386 nan 8.210 nan 0.000 0.428 165 M N 0.730 120.305 119.600 -0.041 0.000 2.149 165 M HA -0.203 4.277 4.480 0.000 0.000 0.261 165 M C 2.287 178.585 176.300 -0.004 0.000 1.064 165 M CA 1.646 56.930 55.300 -0.027 0.000 1.102 165 M CB 0.020 32.600 32.600 -0.032 0.000 1.369 165 M HN 0.113 nan 8.290 nan 0.000 0.408 166 S N 0.839 116.538 115.700 -0.002 0.000 2.382 166 S HA -0.132 4.338 4.470 0.000 0.000 0.228 166 S C 1.665 176.274 174.600 0.015 0.000 1.027 166 S CA 1.316 59.524 58.200 0.014 0.000 0.991 166 S CB -0.218 62.996 63.200 0.023 0.000 0.823 166 S HN 0.525 nan 8.310 nan 0.000 0.469 167 K N 1.112 121.514 120.400 0.004 0.000 2.057 167 K HA -0.052 4.268 4.320 0.000 0.000 0.207 167 K C 2.535 179.129 176.600 -0.009 0.000 1.049 167 K CA 1.319 57.603 56.287 -0.004 0.000 0.931 167 K CB -0.377 32.112 32.500 -0.019 0.000 0.714 167 K HN 0.268 nan 8.250 nan 0.000 0.440 168 S N 0.948 116.641 115.700 -0.011 0.000 2.353 168 S HA -0.207 4.263 4.470 0.000 0.000 0.222 168 S C 2.157 176.756 174.600 -0.003 0.000 1.035 168 S CA 1.471 59.664 58.200 -0.011 0.000 1.025 168 S CB -0.280 62.915 63.200 -0.009 0.000 0.902 168 S HN 0.376 nan 8.310 nan 0.000 0.440 169 A N 1.410 124.237 122.820 0.012 0.000 1.908 169 A HA 0.158 4.478 4.320 0.000 0.000 0.218 169 A C 2.497 180.090 177.584 0.015 0.000 1.181 169 A CA 2.023 54.074 52.037 0.023 0.000 0.627 169 A CB -1.446 17.573 19.000 0.033 0.000 0.818 169 A HN 0.830 nan 8.150 nan 0.000 0.445 170 A N -0.246 122.580 122.820 0.011 0.000 1.902 170 A HA -0.053 4.267 4.320 0.000 0.000 0.217 170 A C 2.191 179.765 177.584 -0.018 0.000 1.181 170 A CA 1.542 53.582 52.037 0.006 0.000 0.623 170 A CB -0.614 18.392 19.000 0.010 0.000 0.818 170 A HN 0.480 nan 8.150 nan 0.000 0.443 171 L N -0.768 120.439 121.223 -0.027 0.000 1.994 171 L HA -0.208 4.132 4.340 0.000 0.000 0.208 171 L C 2.472 179.300 176.870 -0.070 0.000 1.071 171 L CA 1.852 56.665 54.840 -0.044 0.000 0.745 171 L CB -0.680 41.355 42.059 -0.039 0.000 0.892 171 L HN 0.430 nan 8.230 nan 0.000 0.431 172 D N -0.487 119.871 120.400 -0.071 0.000 2.104 172 D HA -0.203 4.437 4.640 0.000 0.000 0.194 172 D C 2.212 178.372 176.300 -0.234 0.000 0.994 172 D CA 1.527 55.450 54.000 -0.128 0.000 0.830 172 D CB -0.044 40.708 40.800 -0.080 0.000 0.959 172 D HN 0.323 nan 8.370 nan 0.000 0.452 173 C N 0.207 119.426 119.300 -0.135 0.000 2.429 173 C HA 0.042 4.502 4.460 0.000 0.000 0.277 173 C C 2.895 177.812 174.990 -0.121 0.000 1.262 173 C CA 0.906 59.857 59.018 -0.112 0.000 1.733 173 C CB -1.284 26.507 27.740 0.085 0.000 2.010 173 C HN 0.475 nan 8.230 nan 0.000 0.483 174 A N 0.410 123.184 122.820 -0.076 0.000 1.873 174 A HA -0.058 4.262 4.320 0.000 0.000 0.215 174 A C 2.085 179.623 177.584 -0.077 0.000 1.186 174 A CA 1.344 53.350 52.037 -0.051 0.000 0.616 174 A CB -0.633 18.342 19.000 -0.041 0.000 0.823 174 A HN 0.600 nan 8.150 nan 0.000 0.442 175 L N -1.019 120.139 121.223 -0.108 0.000 2.191 175 L HA -0.127 4.213 4.340 0.000 0.000 0.212 175 L C 1.988 178.772 176.870 -0.144 0.000 1.103 175 L CA 1.323 56.100 54.840 -0.104 0.000 0.769 175 L CB -0.273 41.727 42.059 -0.099 0.000 0.908 175 L HN 0.321 nan 8.230 nan 0.000 0.438 176 K N -0.757 119.483 120.400 -0.267 0.000 2.374 176 K HA 0.043 4.363 4.320 0.000 0.000 0.196 176 K C -0.475 176.020 176.600 -0.175 0.000 1.023 176 K CA -0.095 55.992 56.287 -0.334 0.000 1.103 176 K CB 0.400 32.425 32.500 -0.792 0.000 0.848 176 K HN 0.084 nan 8.250 nan 0.000 0.528 177 D N 0.373 120.721 120.400 -0.086 0.000 2.697 177 D HA -0.231 4.409 4.640 0.000 0.000 0.238 177 D C -0.090 176.315 176.300 0.175 0.000 1.152 177 D CA 0.912 54.935 54.000 0.038 0.000 0.666 177 D CB -1.540 39.287 40.800 0.044 0.000 1.037 177 D HN 0.493 nan 8.370 nan 0.000 0.423 178 Y N -0.271 120.031 120.300 0.002 0.000 2.544 178 Y HA -0.097 4.453 4.550 -0.000 0.000 0.286 178 Y C 1.437 177.337 175.900 0.001 0.000 1.141 178 Y CA 0.194 58.292 58.100 -0.002 0.000 1.299 178 Y CB 0.409 38.864 38.460 -0.007 0.000 1.030 178 Y HN 0.124 nan 8.280 nan 0.000 0.543 179 D N 0.419 120.914 120.400 0.157 0.000 2.800 179 D HA -0.169 4.471 4.640 0.000 0.000 0.232 179 D C -1.542 174.804 176.300 0.076 0.000 1.137 179 D CA 0.340 54.392 54.000 0.088 0.000 0.718 179 D CB -1.259 39.577 40.800 0.059 0.000 1.084 179 D HN -0.016 nan 8.370 nan 0.000 0.432 180 V N 1.202 121.176 119.914 0.101 0.000 2.577 180 V HA 0.545 4.665 4.120 0.000 0.000 0.303 180 V C 0.543 176.675 176.094 0.064 0.000 1.042 180 V CA -0.790 61.558 62.300 0.080 0.000 0.872 180 V CB 1.994 33.880 31.823 0.105 0.000 0.998 180 V HN 0.125 nan 8.190 nan 0.000 0.423 181 R N 2.645 123.169 120.500 0.039 0.000 2.668 181 R HA 0.887 5.227 4.340 0.000 0.000 0.279 181 R C -1.423 174.898 176.300 0.035 0.000 0.976 181 R CA -0.751 55.367 56.100 0.029 0.000 0.978 181 R CB 2.380 32.686 30.300 0.010 0.000 1.133 181 R HN 0.498 nan 8.270 nan 0.000 0.484 182 V N 2.569 122.508 119.914 0.041 0.000 2.623 182 V HA 0.446 4.566 4.120 0.000 0.000 0.304 182 V C -0.639 175.501 176.094 0.077 0.000 1.054 182 V CA -0.921 61.410 62.300 0.051 0.000 0.882 182 V CB 1.879 33.727 31.823 0.042 0.000 1.002 182 V HN 0.803 nan 8.190 nan 0.000 0.424 183 N N 1.390 120.149 118.700 0.099 0.000 2.494 183 N HA 0.630 5.370 4.740 0.000 0.000 0.270 183 N C -0.914 174.693 175.510 0.161 0.000 1.285 183 N CA -0.547 52.612 53.050 0.182 0.000 0.812 183 N CB 2.892 41.536 38.487 0.262 0.000 1.557 183 N HN 0.772 nan 8.380 nan 0.000 0.487 184 T N -2.291 112.400 114.554 0.228 0.000 2.885 184 T HA 0.678 5.028 4.350 0.000 0.000 0.285 184 T C -0.396 174.394 174.700 0.151 0.000 1.019 184 T CA -0.605 61.552 62.100 0.095 0.000 1.010 184 T CB 1.418 70.293 68.868 0.011 0.000 1.022 184 T HN 0.105 nan 8.240 nan 0.000 0.466 185 V N 2.970 122.854 119.914 -0.051 0.000 2.495 185 V HA 0.409 4.529 4.120 0.000 0.000 0.298 185 V C -0.391 175.585 176.094 -0.197 0.000 1.031 185 V CA -0.834 61.496 62.300 0.051 0.000 0.871 185 V CB 1.427 33.288 31.823 0.064 0.000 0.988 185 V HN 0.960 nan 8.190 nan 0.000 0.432 186 H N 3.983 123.152 119.070 0.164 0.000 2.530 186 H HA 0.309 4.865 4.556 -0.000 0.000 0.246 186 H C -2.653 172.704 175.328 0.049 0.000 1.346 186 H CA -1.851 54.271 56.048 0.124 0.000 1.424 186 H CB 1.314 31.204 29.762 0.214 0.000 1.445 186 H HN 0.416 nan 8.280 nan 0.000 0.511 187 P HA 0.015 nan 4.420 nan 0.000 0.271 187 P C 0.893 178.166 177.300 -0.044 0.000 1.216 187 P CA 0.097 63.211 63.100 0.023 0.000 0.776 187 P CB 1.132 32.830 31.700 -0.003 0.000 0.881 188 G N 1.206 109.977 108.800 -0.049 0.000 2.509 188 G HA2 0.206 4.166 3.960 0.000 0.000 0.269 188 G HA3 0.206 4.166 3.960 0.000 0.000 0.269 188 G C -0.937 173.860 174.900 -0.171 0.000 1.416 188 G CA -0.432 44.590 45.100 -0.130 0.000 1.052 188 G HN 0.339 nan 8.290 nan 0.000 0.542 189 Y N -0.002 120.255 120.300 -0.072 0.000 2.650 189 Y HA 0.225 4.775 4.550 0.000 0.000 0.331 189 Y C 0.698 176.605 175.900 0.012 0.000 1.165 189 Y CA 0.411 58.495 58.100 -0.027 0.000 1.473 189 Y CB 0.391 38.846 38.460 -0.008 0.000 1.224 189 Y HN -0.056 nan 8.280 nan 0.000 0.533 190 I N 3.778 124.397 120.570 0.081 0.000 2.569 190 I HA 0.169 4.339 4.170 0.000 0.000 0.296 190 I C -0.040 176.126 176.117 0.080 0.000 1.028 190 I CA -1.512 59.834 61.300 0.077 0.000 1.082 190 I CB 1.980 40.000 38.000 0.034 0.000 1.264 190 I HN 0.471 nan 8.210 nan 0.000 0.429 191 K N 5.019 125.466 120.400 0.078 0.000 2.250 191 K HA 0.142 4.462 4.320 0.000 0.000 0.277 191 K C -0.379 176.245 176.600 0.039 0.000 1.091 191 K CA 0.387 56.712 56.287 0.062 0.000 1.046 191 K CB -0.142 32.392 32.500 0.056 0.000 0.982 191 K HN 0.882 nan 8.250 nan 0.000 0.429 192 T N 0.678 115.254 114.554 0.036 0.000 2.762 192 T HA 0.289 4.639 4.350 0.000 0.000 0.301 192 T C -2.390 172.323 174.700 0.020 0.000 1.299 192 T CA -1.626 60.487 62.100 0.021 0.000 1.005 192 T CB 1.589 70.466 68.868 0.014 0.000 1.377 192 T HN 0.054 nan 8.240 nan 0.000 0.504 193 P HA -0.032 nan 4.420 nan 0.000 0.216 193 P C 1.810 179.118 177.300 0.014 0.000 1.153 193 P CA 0.616 63.724 63.100 0.014 0.000 0.858 193 P CB 0.012 31.721 31.700 0.015 0.000 0.789 194 L N -0.817 120.413 121.223 0.012 0.000 2.042 194 L HA -0.164 4.176 4.340 0.000 0.000 0.210 194 L C 1.931 178.798 176.870 -0.006 0.000 1.076 194 L CA 1.676 56.515 54.840 -0.002 0.000 0.749 194 L CB -0.490 41.563 42.059 -0.009 0.000 0.893 194 L HN -0.151 nan 8.230 nan 0.000 0.432 195 V N -0.757 119.169 119.914 0.019 0.000 2.488 195 V HA -0.151 3.969 4.120 0.000 0.000 0.246 195 V C 0.966 177.088 176.094 0.046 0.000 1.046 195 V CA 1.399 63.736 62.300 0.061 0.000 1.053 195 V CB -0.555 31.337 31.823 0.116 0.000 0.679 195 V HN 0.405 nan 8.190 nan 0.000 0.458 196 D N -0.044 120.374 120.400 0.031 0.000 2.519 196 D HA 0.107 4.747 4.640 0.000 0.000 0.238 196 D C 0.500 176.807 176.300 0.012 0.000 1.192 196 D CA 0.437 54.450 54.000 0.021 0.000 0.835 196 D CB 0.398 41.209 40.800 0.018 0.000 0.975 196 D HN 0.412 nan 8.370 nan 0.000 0.490 197 D N -1.170 119.237 120.400 0.011 0.000 2.449 197 D HA 0.147 4.787 4.640 0.000 0.000 0.255 197 D C 0.086 176.389 176.300 0.004 0.000 1.121 197 D CA -0.086 53.918 54.000 0.006 0.000 0.830 197 D CB 0.999 41.802 40.800 0.005 0.000 1.280 197 D HN 0.074 nan 8.370 nan 0.000 0.522 198 L N 2.534 123.761 121.223 0.006 0.000 2.282 198 L HA 0.384 4.724 4.340 0.000 0.000 0.287 198 L C -2.190 174.684 176.870 0.006 0.000 1.075 198 L CA -1.707 53.137 54.840 0.006 0.000 0.839 198 L CB 0.730 42.799 42.059 0.017 0.000 1.219 198 L HN -0.266 nan 8.230 nan 0.000 0.434 199 P HA -0.093 nan 4.420 nan 0.000 0.255 199 P C 0.978 178.275 177.300 -0.006 0.000 1.161 199 P CA 0.867 63.967 63.100 -0.000 0.000 0.768 199 P CB 0.482 32.183 31.700 0.002 0.000 0.746 200 G N 3.467 112.263 108.800 -0.008 0.000 2.200 200 G HA2 -0.361 3.599 3.960 0.000 0.000 0.267 200 G HA3 -0.361 3.599 3.960 0.000 0.000 0.267 200 G C 1.222 176.101 174.900 -0.034 0.000 0.993 200 G CA 0.547 45.637 45.100 -0.016 0.000 0.701 200 G HN 0.661 nan 8.290 nan 0.000 0.524 201 A N -0.112 122.688 122.820 -0.033 0.000 1.858 201 A HA 0.012 4.332 4.320 0.000 0.000 0.216 201 A C 2.043 179.561 177.584 -0.110 0.000 1.190 201 A CA 2.296 54.288 52.037 -0.075 0.000 0.617 201 A CB -0.440 18.555 19.000 -0.008 0.000 0.827 201 A HN 0.736 nan 8.150 nan 0.000 0.443 202 E N -0.469 119.710 120.200 -0.035 0.000 2.085 202 E HA -0.253 4.097 4.350 0.000 0.000 0.194 202 E C 2.054 178.635 176.600 -0.032 0.000 0.994 202 E CA 1.390 57.780 56.400 -0.016 0.000 0.801 202 E CB -0.153 29.562 29.700 0.025 0.000 0.743 202 E HN 0.749 nan 8.360 nan 0.000 0.453 203 E N -0.219 119.964 120.200 -0.029 0.000 2.051 203 E HA -0.215 4.135 4.350 0.000 0.000 0.192 203 E C 1.951 178.525 176.600 -0.044 0.000 0.991 203 E CA 1.026 57.411 56.400 -0.024 0.000 0.799 203 E CB -0.150 29.540 29.700 -0.018 0.000 0.748 203 E HN 0.333 nan 8.360 nan 0.000 0.449 204 A N 0.840 123.617 122.820 -0.071 0.000 1.902 204 A HA -0.128 4.192 4.320 0.000 0.000 0.217 204 A C 1.983 179.496 177.584 -0.118 0.000 1.181 204 A CA 1.329 53.314 52.037 -0.087 0.000 0.623 204 A CB -0.219 18.723 19.000 -0.097 0.000 0.818 204 A HN 0.271 nan 8.150 nan 0.000 0.443 205 M N 0.143 119.626 119.600 -0.195 0.000 2.563 205 M HA 0.155 4.635 4.480 0.000 0.000 0.231 205 M C 1.379 177.643 176.300 -0.060 0.000 1.136 205 M CA 0.559 55.731 55.300 -0.214 0.000 1.026 205 M CB -0.772 31.451 32.600 -0.629 0.000 1.597 205 M HN 0.312 nan 8.290 nan 0.000 0.495 206 S N -0.622 115.056 115.700 -0.036 0.000 2.492 206 S HA 0.108 4.578 4.470 0.000 0.000 0.218 206 S C 0.900 175.500 174.600 -0.001 0.000 1.016 206 S CA -0.057 58.148 58.200 0.009 0.000 0.916 206 S CB 0.336 63.552 63.200 0.027 0.000 0.791 206 S HN 0.427 nan 8.310 nan 0.000 0.513 207 Q N 1.848 121.636 119.800 -0.020 0.000 2.315 207 Q HA 0.116 4.456 4.340 0.000 0.000 0.289 207 Q C 0.974 176.956 176.000 -0.030 0.000 1.044 207 Q CA 0.170 55.959 55.803 -0.023 0.000 0.920 207 Q CB 0.297 29.014 28.738 -0.034 0.000 1.214 207 Q HN 0.206 nan 8.270 nan 0.000 0.392 208 R N 1.226 121.711 120.500 -0.027 0.000 2.170 208 R HA -0.123 4.217 4.340 0.000 0.000 0.242 208 R C 1.852 178.116 176.300 -0.059 0.000 1.145 208 R CA 1.807 57.886 56.100 -0.035 0.000 0.984 208 R CB -0.889 29.397 30.300 -0.024 0.000 0.869 208 R HN 0.778 nan 8.270 nan 0.000 0.455 209 T N -1.369 113.146 114.554 -0.064 0.000 3.035 209 T HA 0.034 4.384 4.350 0.000 0.000 0.268 209 T C 1.610 176.220 174.700 -0.149 0.000 1.109 209 T CA 0.643 62.690 62.100 -0.089 0.000 1.119 209 T CB 0.191 69.018 68.868 -0.068 0.000 0.900 209 T HN -0.001 nan 8.240 nan 0.000 0.503 210 K N 1.042 121.358 120.400 -0.140 0.000 2.266 210 K HA 0.215 4.535 4.320 0.000 0.000 0.209 210 K C 0.509 176.996 176.600 -0.188 0.000 1.065 210 K CA 0.756 56.916 56.287 -0.213 0.000 0.946 210 K CB -0.011 32.457 32.500 -0.052 0.000 1.069 210 K HN 0.228 nan 8.250 nan 0.000 0.472 211 T N 3.651 118.195 114.554 -0.017 0.000 2.893 211 T HA 0.244 4.594 4.350 0.000 0.000 0.324 211 T C -2.248 172.431 174.700 -0.035 0.000 1.082 211 T CA -1.504 60.621 62.100 0.041 0.000 0.983 211 T CB 2.004 70.921 68.868 0.081 0.000 1.005 211 T HN -0.145 nan 8.240 nan 0.000 0.475 212 P HA -0.138 nan 4.420 nan 0.000 0.218 212 P C 1.551 178.820 177.300 -0.052 0.000 1.152 212 P CA 1.348 64.418 63.100 -0.050 0.000 0.857 212 P CB 0.011 31.685 31.700 -0.043 0.000 0.787 213 M N -2.842 116.701 119.600 -0.094 0.000 2.549 213 M HA 0.027 4.507 4.480 0.000 0.000 0.260 213 M C 1.348 177.583 176.300 -0.109 0.000 1.076 213 M CA 1.423 56.638 55.300 -0.142 0.000 1.090 213 M CB -0.819 31.580 32.600 -0.334 0.000 1.418 213 M HN 0.106 nan 8.290 nan 0.000 0.486 214 G N 1.530 110.283 108.800 -0.080 0.000 2.148 214 G HA2 -0.243 3.717 3.960 0.000 0.000 0.254 214 G HA3 -0.243 3.717 3.960 0.000 0.000 0.254 214 G C 0.031 174.981 174.900 0.084 0.000 0.981 214 G CA 0.572 45.680 45.100 0.012 0.000 0.670 214 G HN 0.748 nan 8.290 nan 0.000 0.528 215 H N -1.659 117.435 119.070 0.041 0.000 3.037 215 H HA 0.607 5.163 4.556 -0.000 0.000 0.336 215 H C -0.151 175.217 175.328 0.067 0.000 1.323 215 H CA -0.730 55.345 56.048 0.044 0.000 1.159 215 H CB 0.871 30.655 29.762 0.037 0.000 1.882 215 H HN 0.579 nan 8.280 nan 0.000 0.535 216 I N 0.064 120.753 120.570 0.199 0.000 3.110 216 I HA 0.653 4.823 4.170 0.000 0.000 0.314 216 I C 0.604 176.872 176.117 0.251 0.000 1.020 216 I CA -0.011 61.390 61.300 0.168 0.000 1.169 216 I CB 0.581 38.681 38.000 0.167 0.000 1.437 216 I HN 0.766 nan 8.210 nan 0.000 0.595 217 G N 2.124 111.029 108.800 0.175 0.000 2.525 217 G HA2 0.515 4.475 3.960 0.000 0.000 0.287 217 G HA3 0.515 4.475 3.960 0.000 0.000 0.287 217 G C -0.725 174.250 174.900 0.125 0.000 1.350 217 G CA -0.535 44.665 45.100 0.167 0.000 1.039 217 G HN 0.915 nan 8.290 nan 0.000 0.513 218 E N -0.941 119.319 120.200 0.099 0.000 2.336 218 E HA 0.429 4.779 4.350 0.000 0.000 0.267 218 E C -2.369 174.253 176.600 0.036 0.000 0.906 218 E CA -1.882 54.555 56.400 0.062 0.000 0.781 218 E CB 2.355 32.088 29.700 0.055 0.000 1.261 218 E HN 0.074 nan 8.360 nan 0.000 0.436 219 P HA -0.218 nan 4.420 nan 0.000 0.216 219 P C 0.661 177.924 177.300 -0.061 0.000 1.154 219 P CA 1.294 64.378 63.100 -0.025 0.000 0.865 219 P CB 0.076 31.754 31.700 -0.037 0.000 0.789 220 N N -0.811 117.842 118.700 -0.078 0.000 2.272 220 N HA -0.138 4.602 4.740 0.000 0.000 0.185 220 N C 1.230 176.681 175.510 -0.098 0.000 1.014 220 N CA 1.038 53.969 53.050 -0.199 0.000 0.870 220 N CB -0.846 37.538 38.487 -0.171 0.000 0.975 220 N HN 0.214 nan 8.380 nan 0.000 0.433 221 D N 0.403 120.836 120.400 0.056 0.000 2.144 221 D HA -0.092 4.548 4.640 0.000 0.000 0.199 221 D C 1.722 178.088 176.300 0.109 0.000 0.984 221 D CA 0.655 54.739 54.000 0.141 0.000 0.834 221 D CB 0.141 41.013 40.800 0.121 0.000 0.955 221 D HN 0.244 nan 8.370 nan 0.000 0.465 222 I N 0.744 121.337 120.570 0.038 0.000 2.703 222 I HA -0.010 4.160 4.170 0.000 0.000 0.259 222 I C 2.473 178.591 176.117 0.002 0.000 1.151 222 I CA 0.242 61.561 61.300 0.031 0.000 1.470 222 I CB -1.270 36.733 38.000 0.005 0.000 1.112 222 I HN -0.167 nan 8.210 nan 0.000 0.437 223 A N 0.573 123.340 122.820 -0.088 0.000 1.902 223 A HA -0.226 4.094 4.320 0.000 0.000 0.217 223 A C 2.273 179.840 177.584 -0.029 0.000 1.181 223 A CA 1.420 53.370 52.037 -0.146 0.000 0.623 223 A CB -1.072 17.752 19.000 -0.293 0.000 0.818 223 A HN 0.397 nan 8.150 nan 0.000 0.443 224 Y N -1.331 119.017 120.300 0.080 0.000 2.181 224 Y HA -0.188 4.362 4.550 -0.000 0.000 0.288 224 Y C 2.287 178.255 175.900 0.113 0.000 1.146 224 Y CA 1.011 59.168 58.100 0.095 0.000 1.164 224 Y CB -0.191 38.308 38.460 0.066 0.000 0.982 224 Y HN 0.380 nan 8.280 nan 0.000 0.515 225 I N -0.676 120.043 120.570 0.248 0.000 2.394 225 I HA -0.251 3.919 4.170 0.000 0.000 0.251 225 I C 1.987 178.211 176.117 0.179 0.000 1.136 225 I CA 1.058 62.470 61.300 0.186 0.000 1.425 225 I CB -0.571 37.515 38.000 0.144 0.000 1.079 225 I HN 0.240 nan 8.210 nan 0.000 0.425 226 C N -0.790 118.614 119.300 0.173 0.000 2.435 226 C HA -0.061 4.399 4.460 0.000 0.000 0.279 226 C C 2.809 177.996 174.990 0.328 0.000 1.321 226 C CA 0.790 59.933 59.018 0.209 0.000 1.752 226 C CB -0.885 26.951 27.740 0.159 0.000 1.959 226 C HN 0.411 nan 8.230 nan 0.000 0.500 227 V N 0.111 120.239 119.914 0.356 0.000 2.261 227 V HA -0.256 3.864 4.120 0.000 0.000 0.246 227 V C 2.136 178.278 176.094 0.081 0.000 1.047 227 V CA 2.385 64.823 62.300 0.231 0.000 1.015 227 V CB -1.017 30.958 31.823 0.253 0.000 0.642 227 V HN 0.603 nan 8.190 nan 0.000 0.446 228 Y N 0.813 121.130 120.300 0.027 0.000 2.114 228 Y HA -0.266 4.284 4.550 -0.000 0.000 0.282 228 Y C 2.163 178.010 175.900 -0.088 0.000 1.165 228 Y CA 1.856 59.935 58.100 -0.035 0.000 1.148 228 Y CB -0.434 37.998 38.460 -0.045 0.000 0.972 228 Y HN 0.166 nan 8.280 nan 0.000 0.504 229 L N -0.285 120.757 121.223 -0.302 0.000 2.201 229 L HA -0.132 4.208 4.340 0.000 0.000 0.212 229 L C 2.684 179.402 176.870 -0.253 0.000 1.105 229 L CA 0.925 55.528 54.840 -0.396 0.000 0.775 229 L CB -0.798 41.123 42.059 -0.230 0.000 0.913 229 L HN 0.386 nan 8.230 nan 0.000 0.440 230 A N -0.353 122.360 122.820 -0.179 0.000 1.975 230 A HA -0.024 4.296 4.320 0.000 0.000 0.215 230 A C 1.556 178.993 177.584 -0.244 0.000 1.170 230 A CA 0.765 52.675 52.037 -0.211 0.000 0.656 230 A CB -0.304 18.454 19.000 -0.404 0.000 0.821 230 A HN 0.438 nan 8.150 nan 0.000 0.449 231 S N -0.510 115.042 115.700 -0.248 0.000 2.614 231 S HA 0.155 4.625 4.470 0.000 0.000 0.265 231 S C 0.372 174.862 174.600 -0.182 0.000 1.303 231 S CA 0.055 58.137 58.200 -0.197 0.000 1.000 231 S CB 0.239 63.353 63.200 -0.143 0.000 0.935 231 S HN 0.455 nan 8.310 nan 0.000 0.551 232 N N 0.519 119.147 118.700 -0.119 0.000 2.609 232 N HA -0.053 4.687 4.740 0.000 0.000 0.190 232 N C 1.257 176.723 175.510 -0.073 0.000 1.157 232 N CA 0.468 53.467 53.050 -0.084 0.000 0.918 232 N CB -0.108 38.349 38.487 -0.050 0.000 0.978 232 N HN 0.703 nan 8.380 nan 0.000 0.448 233 E N 0.260 120.403 120.200 -0.096 0.000 2.204 233 E HA -0.100 4.250 4.350 0.000 0.000 0.195 233 E C 0.818 177.372 176.600 -0.076 0.000 0.990 233 E CA 0.934 57.313 56.400 -0.034 0.000 0.821 233 E CB 0.116 29.841 29.700 0.042 0.000 0.750 233 E HN 0.339 nan 8.360 nan 0.000 0.477 234 S N 0.313 115.833 115.700 -0.301 0.000 2.562 234 S HA 0.138 4.608 4.470 0.000 0.000 0.246 234 S C 1.030 175.578 174.600 -0.087 0.000 1.056 234 S CA -0.631 57.385 58.200 -0.308 0.000 1.042 234 S CB 0.071 62.750 63.200 -0.869 0.000 0.822 234 S HN 0.198 nan 8.310 nan 0.000 0.465 235 K N -0.092 120.306 120.400 -0.003 0.000 2.360 235 K HA -0.037 4.283 4.320 0.000 0.000 0.201 235 K C 0.898 177.603 176.600 0.175 0.000 1.046 235 K CA 0.940 57.261 56.287 0.057 0.000 0.945 235 K CB -0.375 32.159 32.500 0.057 0.000 0.750 235 K HN 0.447 nan 8.250 nan 0.000 0.464 236 F N 1.522 121.484 119.950 0.020 0.000 2.678 236 F HA 0.406 4.933 4.527 0.000 0.000 0.305 236 F C -0.029 175.820 175.800 0.081 0.000 1.090 236 F CA -1.387 56.642 58.000 0.048 0.000 1.272 236 F CB 0.571 39.605 39.000 0.057 0.000 1.060 236 F HN 0.004 nan 8.300 nan 0.000 0.576 237 A N 0.715 123.574 122.820 0.065 0.000 2.249 237 A HA 0.633 4.953 4.320 0.000 0.000 0.314 237 A C -0.227 177.383 177.584 0.044 0.000 1.290 237 A CA -0.088 51.998 52.037 0.081 0.000 0.893 237 A CB 0.416 19.568 19.000 0.254 0.000 1.165 237 A HN 0.186 nan 8.150 nan 0.000 0.530 238 T N 0.906 115.463 114.554 0.006 0.000 3.012 238 T HA 0.522 4.872 4.350 0.000 0.000 0.330 238 T C 0.616 175.327 174.700 0.018 0.000 1.321 238 T CA 0.810 62.922 62.100 0.021 0.000 1.067 238 T CB 0.806 69.660 68.868 -0.023 0.000 1.235 238 T HN 2.378 nan 8.240 nan 0.000 0.479 239 G N 2.489 111.321 108.800 0.053 0.000 2.148 239 G HA2 -0.215 3.745 3.960 0.000 0.000 0.254 239 G HA3 -0.215 3.745 3.960 0.000 0.000 0.254 239 G C 0.225 175.154 174.900 0.048 0.000 0.981 239 G CA 0.536 45.658 45.100 0.037 0.000 0.670 239 G HN 0.963 nan 8.290 nan 0.000 0.528 240 S N -0.268 115.496 115.700 0.106 0.000 2.687 240 S HA 0.636 5.106 4.470 0.000 0.000 0.283 240 S C -0.087 174.568 174.600 0.091 0.000 1.170 240 S CA -0.581 57.634 58.200 0.025 0.000 1.008 240 S CB 1.551 64.701 63.200 -0.085 0.000 1.026 240 S HN 0.428 nan 8.310 nan 0.000 0.541 241 E N 0.684 120.846 120.200 -0.063 0.000 2.165 241 E HA 0.404 4.754 4.350 0.000 0.000 0.266 241 E C -1.575 174.998 176.600 -0.046 0.000 0.889 241 E CA -0.243 56.283 56.400 0.209 0.000 0.756 241 E CB 1.027 30.893 29.700 0.277 0.000 1.131 241 E HN 0.342 nan 8.360 nan 0.000 0.411 242 F N 2.041 122.204 119.950 0.354 0.000 2.375 242 F HA 0.306 4.833 4.527 -0.000 0.000 0.361 242 F C -0.215 175.721 175.800 0.226 0.000 1.117 242 F CA -1.009 57.127 58.000 0.226 0.000 1.037 242 F CB 1.017 40.133 39.000 0.193 0.000 1.192 242 F HN 0.159 nan 8.300 nan 0.000 0.452 243 V N 4.206 124.233 119.914 0.189 0.000 2.481 243 V HA 0.530 4.650 4.120 0.000 0.000 0.286 243 V C -0.239 175.908 176.094 0.089 0.000 1.042 243 V CA -0.732 61.622 62.300 0.090 0.000 0.928 243 V CB 1.746 33.473 31.823 -0.159 0.000 0.986 243 V HN 0.465 nan 8.190 nan 0.000 0.462 244 V N 4.350 124.318 119.914 0.090 0.000 2.558 244 V HA 0.340 4.460 4.120 0.000 0.000 0.261 244 V C -0.350 175.778 176.094 0.058 0.000 0.958 244 V CA -0.414 61.934 62.300 0.080 0.000 0.852 244 V CB 1.107 32.992 31.823 0.104 0.000 1.067 244 V HN 1.075 nan 8.190 nan 0.000 0.468 245 D N 1.574 122.001 120.400 0.045 0.000 2.563 245 D HA 0.204 4.844 4.640 0.000 0.000 0.237 245 D C 1.311 177.661 176.300 0.084 0.000 1.282 245 D CA 0.262 54.296 54.000 0.057 0.000 0.816 245 D CB 0.674 41.503 40.800 0.049 0.000 1.066 245 D HN 0.700 nan 8.370 nan 0.000 0.501 246 G N 0.335 109.162 108.800 0.045 0.000 2.258 246 G HA2 -0.063 3.897 3.960 0.000 0.000 0.274 246 G HA3 -0.063 3.897 3.960 0.000 0.000 0.274 246 G C 1.241 176.151 174.900 0.017 0.000 1.021 246 G CA 0.688 45.791 45.100 0.005 0.000 0.798 246 G HN 1.459 nan 8.290 nan 0.000 0.507 247 G N -1.979 106.844 108.800 0.038 0.000 2.175 247 G HA2 -0.320 3.640 3.960 0.000 0.000 0.244 247 G HA3 -0.320 3.640 3.960 0.000 0.000 0.244 247 G C 0.946 175.881 174.900 0.058 0.000 0.982 247 G CA 1.286 46.402 45.100 0.026 0.000 0.641 247 G HN 1.478 nan 8.290 nan 0.000 0.527 248 Y N 1.985 122.276 120.300 -0.016 0.000 2.069 248 Y HA -0.226 4.324 4.550 0.000 0.000 0.278 248 Y C 3.047 178.942 175.900 -0.008 0.000 1.175 248 Y CA 3.446 61.551 58.100 0.009 0.000 1.134 248 Y CB -0.044 38.450 38.460 0.056 0.000 0.965 248 Y HN 0.523 nan 8.280 nan 0.000 0.498 249 T N -2.393 112.304 114.554 0.240 0.000 3.129 249 T HA 0.290 4.640 4.350 0.000 0.000 0.251 249 T C 1.609 176.305 174.700 -0.006 0.000 1.117 249 T CA 0.326 62.490 62.100 0.106 0.000 1.034 249 T CB -0.125 68.730 68.868 -0.022 0.000 0.968 249 T HN 0.362 nan 8.240 nan 0.000 0.526 250 A N 1.499 124.310 122.820 -0.015 0.000 2.016 250 A HA 0.143 4.463 4.320 0.000 0.000 0.217 250 A C 1.447 179.011 177.584 -0.034 0.000 1.162 250 A CA 0.336 52.354 52.037 -0.032 0.000 0.662 250 A CB -0.287 18.697 19.000 -0.028 0.000 0.812 250 A HN 0.826 nan 8.150 nan 0.000 0.450 251 Q N 0.000 119.772 119.800 -0.047 0.000 2.315 251 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 251 Q CA 0.000 55.770 55.803 -0.056 0.000 1.022 251 Q CB 0.000 28.691 28.738 -0.078 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481