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 3dqz_1_A DATA FIRST_RESID 3 DATA SEQUENCE RKHHFVLVHN AYHGAWIWYK LKPLLESAGH RVTAVELAAS GIDPRPIQAV DATA SEQUENCE ETVDEYSKPL IETLKSLPEN EEVILVGFSF GGINIALAAD IFPAKIKVLV DATA SEQUENCE FLNAFLPDTT HVPSHVLDKY MEMPGGLGDC EFSSHETRNG TMSLLKMGPK DATA SEQUENCE FMKARLYQNC PIEDYELAKM LHRQGSFFTE DLSKKEKFSE EGYGSVQRVY DATA SEQUENCE VMSSEDKAIP CDFIRWMIDN FNVSKVYEID GGDHMVMLSK PQKLFDSLSA DATA SEQUENCE IATDYM 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.180 176.300 -0.201 0.000 0.893 3 R CA 0.000 56.032 56.100 -0.114 0.000 0.921 3 R CB 0.000 30.195 30.300 -0.174 0.000 0.687 4 K N 2.100 122.345 120.400 -0.259 0.000 2.143 4 K HA 0.423 4.649 4.320 -0.155 0.000 0.272 4 K C -0.675 175.774 176.600 -0.253 0.000 1.001 4 K CA -0.596 55.580 56.287 -0.186 0.000 0.915 4 K CB 0.975 33.361 32.500 -0.190 0.000 1.047 4 K HN 0.638 nan 8.250 nan 0.000 0.458 5 H N -1.037 118.226 119.070 0.323 0.000 2.812 5 H HA 0.319 4.782 4.556 -0.156 0.000 0.355 5 H C -0.727 174.680 175.328 0.131 0.000 1.207 5 H CA -0.698 55.397 56.048 0.077 0.000 1.217 5 H CB 1.350 30.978 29.762 -0.222 0.000 1.874 5 H HN 0.586 nan 8.280 nan 0.000 0.581 6 H N 1.157 120.231 119.070 0.005 0.000 2.581 6 H HA 0.262 4.722 4.556 -0.160 0.000 0.308 6 H C -1.071 174.170 175.328 -0.145 0.000 1.040 6 H CA -0.683 55.366 56.048 0.001 0.000 1.231 6 H CB 0.219 29.970 29.762 -0.019 0.000 1.396 6 H HN 0.324 nan 8.280 nan 0.000 0.467 7 F N 4.670 124.679 119.950 0.099 0.000 2.411 7 F HA 0.195 4.632 4.527 -0.150 0.000 0.350 7 F C -0.070 175.581 175.800 -0.248 0.000 1.114 7 F CA -0.688 57.222 58.000 -0.149 0.000 1.135 7 F CB 1.295 40.190 39.000 -0.175 0.000 1.120 7 F HN 0.237 nan 8.300 nan 0.000 0.495 8 V N 5.829 125.604 119.914 -0.232 0.000 2.347 8 V HA 0.318 4.345 4.120 -0.155 0.000 0.280 8 V C -0.074 175.836 176.094 -0.307 0.000 1.021 8 V CA -0.725 61.411 62.300 -0.273 0.000 0.847 8 V CB 1.151 32.779 31.823 -0.324 0.000 0.990 8 V HN 0.520 nan 8.190 nan 0.000 0.444 9 L N 5.730 126.706 121.223 -0.411 0.000 2.282 9 L HA 0.640 4.886 4.340 -0.155 0.000 0.288 9 L C -0.561 176.071 176.870 -0.397 0.000 1.033 9 L CA -0.669 53.719 54.840 -0.753 0.000 0.807 9 L CB 1.713 42.816 42.059 -1.594 0.000 1.209 9 L HN 0.330 nan 8.230 nan 0.000 0.423 10 V N 2.185 122.007 119.914 -0.153 0.000 2.407 10 V HA 0.241 4.268 4.120 -0.155 0.000 0.291 10 V C -0.077 176.248 176.094 0.385 0.000 1.018 10 V CA -0.825 61.511 62.300 0.061 0.000 0.842 10 V CB 1.160 32.920 31.823 -0.104 0.000 0.996 10 V HN 0.843 nan 8.190 nan 0.000 0.426 11 H N 3.732 123.122 119.070 0.534 0.000 2.598 11 H HA 0.472 4.932 4.556 -0.160 0.000 0.371 11 H C 0.337 175.835 175.328 0.283 0.000 1.468 11 H CA -0.647 55.646 56.048 0.409 0.000 1.454 11 H CB 0.329 30.191 29.762 0.165 0.000 1.579 11 H HN 0.626 nan 8.280 nan 0.000 0.611 12 N N -0.185 118.734 118.700 0.364 0.000 2.447 12 N HA 0.330 4.977 4.740 -0.155 0.000 0.271 12 N C -0.471 175.314 175.510 0.458 0.000 1.226 12 N CA -0.457 52.725 53.050 0.220 0.000 0.980 12 N CB 0.480 38.872 38.487 -0.158 0.000 1.206 12 N HN 0.932 nan 8.380 nan 0.000 0.558 13 A N -0.989 122.004 122.820 0.288 0.000 2.425 13 A HA 0.322 4.549 4.320 -0.155 0.000 0.242 13 A C -0.484 177.108 177.584 0.012 0.000 1.077 13 A CA -0.168 51.841 52.037 -0.047 0.000 0.781 13 A CB -0.863 17.718 19.000 -0.699 0.000 1.020 13 A HN 0.843 nan 8.150 nan 0.000 0.494 14 Y N -2.156 118.383 120.300 0.399 0.000 4.929 14 Y HA -0.259 4.195 4.550 -0.158 0.000 0.253 14 Y C 0.485 176.469 175.900 0.139 0.000 0.946 14 Y CA 1.626 59.880 58.100 0.257 0.000 1.905 14 Y CB -2.867 35.738 38.460 0.242 0.000 1.400 14 Y HN 0.903 nan 8.280 nan 0.000 0.531 15 H N -1.431 117.874 119.070 0.392 0.000 3.160 15 H HA 0.876 5.330 4.556 -0.168 0.000 0.297 15 H C 0.872 176.152 175.328 -0.080 0.000 1.605 15 H CA -0.467 55.725 56.048 0.240 0.000 1.418 15 H CB 1.454 31.224 29.762 0.014 0.000 1.846 15 H HN 0.208 nan 8.280 nan 0.000 0.754 16 G N -1.512 107.016 108.800 -0.454 0.000 2.749 16 G HA2 0.456 4.323 3.960 -0.155 0.000 0.300 16 G HA3 0.456 4.323 3.960 -0.155 0.000 0.300 16 G C 0.120 174.559 174.900 -0.769 0.000 1.352 16 G CA -0.245 44.395 45.100 -0.767 0.000 0.789 16 G HN 0.665 nan 8.290 nan 0.000 0.509 17 A N -0.254 122.410 122.820 -0.259 0.000 2.024 17 A HA 0.000 4.227 4.320 -0.155 0.000 0.220 17 A C 1.937 179.589 177.584 0.114 0.000 1.164 17 A CA 2.035 54.154 52.037 0.136 0.000 0.643 17 A CB -1.006 18.138 19.000 0.240 0.000 0.806 17 A HN 1.018 nan 8.150 nan 0.000 0.451 18 W N 0.990 122.352 121.300 0.104 0.000 2.424 18 W HA -0.152 4.513 4.660 0.008 0.000 0.264 18 W C 1.418 178.037 176.519 0.167 0.000 1.229 18 W CA 0.974 58.388 57.345 0.115 0.000 1.208 18 W CB -1.058 28.422 29.460 0.034 0.000 1.127 18 W HN 0.539 nan 8.180 nan 0.000 0.588 19 I N -2.366 117.849 120.570 -0.592 0.000 2.756 19 I HA -0.049 4.028 4.170 -0.155 0.000 0.262 19 I C 1.275 177.148 176.117 -0.406 0.000 1.225 19 I CA 1.167 62.069 61.300 -0.663 0.000 1.472 19 I CB -0.875 36.427 38.000 -1.164 0.000 1.094 19 I HN -0.144 nan 8.210 nan 0.000 0.454 20 W N 0.765 122.076 121.300 0.019 0.000 3.325 20 W HA 0.202 4.867 4.660 0.008 0.000 0.370 20 W C 1.835 178.385 176.519 0.050 0.000 1.169 20 W CA -0.778 56.556 57.345 -0.017 0.000 1.874 20 W CB -0.455 28.993 29.460 -0.020 0.000 1.076 20 W HN 0.287 nan 8.180 nan 0.000 0.684 21 Y N -0.265 120.150 120.300 0.191 0.000 2.439 21 Y HA 0.080 4.458 4.550 -0.286 0.000 0.292 21 Y C 1.746 177.714 175.900 0.113 0.000 1.130 21 Y CA 1.063 59.262 58.100 0.164 0.000 1.254 21 Y CB -0.443 38.122 38.460 0.175 0.000 1.000 21 Y HN -0.116 nan 8.280 nan 0.000 0.554 22 K N -0.169 119.942 120.400 -0.480 0.000 2.242 22 K HA 0.064 4.290 4.320 -0.155 0.000 0.200 22 K C 1.709 178.219 176.600 -0.150 0.000 1.050 22 K CA 0.785 56.832 56.287 -0.399 0.000 0.981 22 K CB -0.021 32.173 32.500 -0.511 0.000 0.795 22 K HN 0.276 nan 8.250 nan 0.000 0.477 23 L N 2.013 123.205 121.223 -0.052 0.000 2.131 23 L HA -0.021 4.226 4.340 -0.155 0.000 0.206 23 L C 2.189 179.060 176.870 0.003 0.000 1.087 23 L CA 1.679 56.523 54.840 0.008 0.000 0.767 23 L CB -0.242 41.881 42.059 0.106 0.000 0.917 23 L HN -0.049 nan 8.230 nan 0.000 0.441 24 K N 0.052 120.482 120.400 0.050 0.000 2.044 24 K HA -0.144 4.083 4.320 -0.155 0.000 0.210 24 K C -0.677 175.934 176.600 0.019 0.000 1.049 24 K CA 2.060 58.368 56.287 0.036 0.000 0.927 24 K CB -1.027 31.533 32.500 0.099 0.000 0.713 24 K HN 0.323 nan 8.250 nan 0.000 0.443 25 P HA -0.132 nan 4.420 nan 0.000 0.219 25 P C 1.409 178.673 177.300 -0.061 0.000 1.150 25 P CA 1.161 64.256 63.100 -0.008 0.000 0.814 25 P CB -0.002 31.696 31.700 -0.004 0.000 0.787 26 L N -0.873 120.281 121.223 -0.115 0.000 1.994 26 L HA -0.161 4.086 4.340 -0.155 0.000 0.208 26 L C 2.873 179.643 176.870 -0.167 0.000 1.071 26 L CA 1.389 56.058 54.840 -0.286 0.000 0.745 26 L CB -1.129 40.705 42.059 -0.375 0.000 0.892 26 L HN -0.101 nan 8.230 nan 0.000 0.431 27 L N -0.376 120.892 121.223 0.074 0.000 1.970 27 L HA -0.247 4.000 4.340 -0.155 0.000 0.212 27 L C 2.603 179.623 176.870 0.251 0.000 1.071 27 L CA 1.568 56.542 54.840 0.223 0.000 0.751 27 L CB -0.580 41.403 42.059 -0.126 0.000 0.889 27 L HN 0.289 nan 8.230 nan 0.000 0.432 28 E N -0.836 119.433 120.200 0.115 0.000 2.153 28 E HA -0.208 4.049 4.350 -0.155 0.000 0.194 28 E C 2.287 178.920 176.600 0.055 0.000 0.988 28 E CA 1.230 57.687 56.400 0.094 0.000 0.811 28 E CB -0.087 29.646 29.700 0.055 0.000 0.746 28 E HN 0.275 nan 8.360 nan 0.000 0.466 29 S N -0.122 115.590 115.700 0.021 0.000 2.453 29 S HA -0.030 4.347 4.470 -0.155 0.000 0.231 29 S C 1.806 176.409 174.600 0.005 0.000 1.005 29 S CA 0.778 58.969 58.200 -0.016 0.000 0.949 29 S CB 0.053 63.209 63.200 -0.073 0.000 0.774 29 S HN 0.339 nan 8.310 nan 0.000 0.510 30 A N -0.244 122.626 122.820 0.083 0.000 2.251 30 A HA 0.508 4.735 4.320 -0.155 0.000 0.209 30 A C 1.491 179.032 177.584 -0.070 0.000 1.187 30 A CA 0.781 52.891 52.037 0.122 0.000 0.823 30 A CB -0.626 18.657 19.000 0.471 0.000 0.846 30 A HN 1.072 nan 8.150 nan 0.000 0.486 31 G N -0.924 107.839 108.800 -0.062 0.000 2.134 31 G HA2 -0.171 3.696 3.960 -0.155 0.000 0.209 31 G HA3 -0.171 3.696 3.960 -0.155 0.000 0.209 31 G C -0.060 174.732 174.900 -0.181 0.000 0.993 31 G CA 0.099 45.122 45.100 -0.127 0.000 0.669 31 G HN 0.689 nan 8.290 nan 0.000 0.519 32 H N -0.308 118.852 119.070 0.150 0.000 2.482 32 H HA 0.515 4.978 4.556 -0.154 0.000 0.344 32 H C 0.682 176.107 175.328 0.161 0.000 1.151 32 H CA -0.161 56.022 56.048 0.225 0.000 1.300 32 H CB 1.292 31.315 29.762 0.435 0.000 1.494 32 H HN 0.411 nan 8.280 nan 0.000 0.542 33 R N 1.243 121.908 120.500 0.275 0.000 2.404 33 R HA 0.449 4.696 4.340 -0.155 0.000 0.291 33 R C -1.418 175.044 176.300 0.270 0.000 1.025 33 R CA -0.534 55.636 56.100 0.116 0.000 0.991 33 R CB 0.682 30.895 30.300 -0.144 0.000 1.053 33 R HN 0.310 nan 8.270 nan 0.000 0.479 34 V N 3.173 123.193 119.914 0.177 0.000 2.588 34 V HA 0.389 4.416 4.120 -0.155 0.000 0.304 34 V C -0.700 175.494 176.094 0.165 0.000 1.042 34 V CA -0.675 61.745 62.300 0.200 0.000 0.877 34 V CB 2.325 34.195 31.823 0.079 0.000 0.996 34 V HN 0.887 nan 8.190 nan 0.000 0.425 35 T N 3.924 118.584 114.554 0.177 0.000 2.833 35 T HA 0.601 4.858 4.350 -0.155 0.000 0.297 35 T C -0.074 174.615 174.700 -0.018 0.000 1.015 35 T CA -0.251 61.918 62.100 0.115 0.000 0.963 35 T CB 1.402 70.385 68.868 0.191 0.000 0.955 35 T HN 0.868 nan 8.240 nan 0.000 0.449 36 A N 3.592 126.415 122.820 0.006 0.000 2.444 36 A HA 0.619 4.846 4.320 -0.155 0.000 0.332 36 A C 0.636 178.282 177.584 0.104 0.000 1.430 36 A CA -0.705 51.332 52.037 0.000 0.000 0.975 36 A CB -0.176 18.896 19.000 0.121 0.000 1.147 36 A HN 0.868 nan 8.150 nan 0.000 0.524 37 V N 1.602 121.562 119.914 0.077 0.000 2.811 37 V HA 0.434 4.461 4.120 -0.155 0.000 0.302 37 V C 0.024 176.261 176.094 0.238 0.000 1.063 37 V CA -0.036 62.328 62.300 0.106 0.000 1.088 37 V CB 1.253 33.089 31.823 0.021 0.000 0.982 37 V HN 0.835 nan 8.190 nan 0.000 0.485 38 E N 4.999 125.314 120.200 0.191 0.000 2.101 38 E HA 0.493 4.750 4.350 -0.155 0.000 0.260 38 E C -0.413 176.306 176.600 0.198 0.000 0.897 38 E CA -0.467 56.077 56.400 0.240 0.000 0.744 38 E CB 0.816 30.607 29.700 0.152 0.000 1.140 38 E HN 0.855 nan 8.360 nan 0.000 0.419 39 L N 2.170 123.570 121.223 0.295 0.000 2.468 39 L HA 0.372 4.619 4.340 -0.155 0.000 0.253 39 L C 0.785 177.670 176.870 0.024 0.000 1.237 39 L CA -0.598 54.210 54.840 -0.053 0.000 0.823 39 L CB 0.321 42.056 42.059 -0.540 0.000 1.124 39 L HN 0.572 nan 8.230 nan 0.000 0.504 40 A N 1.007 123.809 122.820 -0.030 0.000 2.445 40 A HA 0.433 4.660 4.320 -0.155 0.000 0.242 40 A C 1.012 178.775 177.584 0.299 0.000 1.075 40 A CA 0.295 52.422 52.037 0.149 0.000 0.777 40 A CB 0.131 19.235 19.000 0.174 0.000 1.013 40 A HN 1.340 nan 8.150 nan 0.000 0.493 41 A N 1.544 124.506 122.820 0.237 0.000 2.829 41 A HA -0.117 4.110 4.320 -0.155 0.000 0.267 41 A C 0.697 178.434 177.584 0.255 0.000 1.370 41 A CA 1.336 53.513 52.037 0.232 0.000 0.900 41 A CB -2.333 16.822 19.000 0.259 0.000 1.044 41 A HN 1.431 nan 8.150 nan 0.000 0.691 42 S N -1.331 114.523 115.700 0.256 0.000 2.501 42 S HA 0.702 5.079 4.470 -0.155 0.000 0.301 42 S C 1.214 175.908 174.600 0.158 0.000 1.096 42 S CA 0.367 58.714 58.200 0.246 0.000 1.063 42 S CB 1.590 64.994 63.200 0.341 0.000 1.042 42 S HN 2.331 nan 8.310 nan 0.000 0.494 43 G N 2.599 111.507 108.800 0.179 0.000 2.629 43 G HA2 -0.306 3.561 3.960 -0.155 0.000 0.313 43 G HA3 -0.306 3.561 3.960 -0.155 0.000 0.313 43 G C 0.612 175.598 174.900 0.143 0.000 1.217 43 G CA 0.643 45.881 45.100 0.230 0.000 0.994 43 G HN 1.227 nan 8.290 nan 0.000 0.549 44 I N -0.302 120.342 120.570 0.124 0.000 3.855 44 I HA 0.475 4.552 4.170 -0.155 0.000 0.327 44 I C 0.406 176.568 176.117 0.075 0.000 1.359 44 I CA 0.339 61.685 61.300 0.076 0.000 1.142 44 I CB -0.065 37.971 38.000 0.059 0.000 1.041 44 I HN 0.293 nan 8.210 nan 0.000 0.403 45 D N 3.650 124.106 120.400 0.094 0.000 2.450 45 D HA 0.071 4.618 4.640 -0.155 0.000 0.247 45 D C -0.983 175.363 176.300 0.077 0.000 1.162 45 D CA -1.261 52.793 54.000 0.090 0.000 0.879 45 D CB 1.060 41.929 40.800 0.114 0.000 1.163 45 D HN 0.150 nan 8.370 nan 0.000 0.472 46 P HA -0.092 nan 4.420 nan 0.000 0.230 46 P C -0.151 177.181 177.300 0.052 0.000 1.158 46 P CA 0.522 63.651 63.100 0.049 0.000 0.769 46 P CB 0.333 32.059 31.700 0.043 0.000 0.807 47 R N 0.933 121.475 120.500 0.070 0.000 2.390 47 R HA 0.331 4.578 4.340 -0.155 0.000 0.291 47 R C -2.174 174.170 176.300 0.073 0.000 1.070 47 R CA -1.859 54.286 56.100 0.075 0.000 1.014 47 R CB -0.077 30.282 30.300 0.099 0.000 1.007 47 R HN 0.085 nan 8.270 nan 0.000 0.466 48 P HA 0.001 nan 4.420 nan 0.000 0.272 48 P C 0.420 177.749 177.300 0.047 0.000 1.240 48 P CA -0.299 62.818 63.100 0.028 0.000 0.791 48 P CB 0.535 32.230 31.700 -0.009 0.000 0.978 49 I N 1.112 121.698 120.570 0.027 0.000 2.493 49 I HA -0.202 3.875 4.170 -0.155 0.000 0.254 49 I C 1.665 177.774 176.117 -0.014 0.000 1.160 49 I CA 1.722 63.046 61.300 0.040 0.000 1.445 49 I CB -0.653 37.347 38.000 0.001 0.000 1.086 49 I HN 0.242 nan 8.210 nan 0.000 0.433 50 Q N 0.438 120.157 119.800 -0.134 0.000 2.291 50 Q HA 0.061 4.308 4.340 -0.155 0.000 0.205 50 Q C 2.044 178.035 176.000 -0.015 0.000 0.970 50 Q CA 1.389 56.986 55.803 -0.344 0.000 0.876 50 Q CB -0.437 27.971 28.738 -0.551 0.000 0.935 50 Q HN 0.605 nan 8.270 nan 0.000 0.455 51 A N -0.519 122.329 122.820 0.047 0.000 2.251 51 A HA 0.177 4.404 4.320 -0.155 0.000 0.209 51 A C 0.207 177.885 177.584 0.157 0.000 1.187 51 A CA 0.029 52.130 52.037 0.106 0.000 0.823 51 A CB 0.589 19.638 19.000 0.081 0.000 0.846 51 A HN 0.097 nan 8.150 nan 0.000 0.486 52 V N 0.981 121.014 119.914 0.199 0.000 2.284 52 V HA 0.194 4.221 4.120 -0.155 0.000 0.274 52 V C 0.267 176.581 176.094 0.367 0.000 1.023 52 V CA -0.262 62.207 62.300 0.282 0.000 0.808 52 V CB 0.591 32.634 31.823 0.367 0.000 1.035 52 V HN 0.575 nan 8.190 nan 0.000 0.445 53 E N 1.952 122.336 120.200 0.306 0.000 2.400 53 E HA 0.054 4.311 4.350 -0.155 0.000 0.195 53 E C 0.804 177.618 176.600 0.357 0.000 1.012 53 E CA 0.507 57.086 56.400 0.297 0.000 0.875 53 E CB 0.664 30.475 29.700 0.185 0.000 0.859 53 E HN 0.792 nan 8.360 nan 0.000 0.498 54 T N -2.940 111.798 114.554 0.306 0.000 2.907 54 T HA 0.243 4.500 4.350 -0.155 0.000 0.292 54 T C 0.806 175.395 174.700 -0.183 0.000 1.043 54 T CA -0.814 61.391 62.100 0.176 0.000 1.003 54 T CB 1.997 70.915 68.868 0.083 0.000 1.084 54 T HN -0.173 nan 8.240 nan 0.000 0.483 55 V N 1.001 120.671 119.914 -0.407 0.000 2.490 55 V HA -0.126 3.901 4.120 -0.155 0.000 0.250 55 V C 1.933 177.878 176.094 -0.249 0.000 1.061 55 V CA 2.202 64.070 62.300 -0.719 0.000 1.064 55 V CB -0.839 30.808 31.823 -0.293 0.000 0.670 55 V HN 0.940 nan 8.190 nan 0.000 0.461 56 D N -0.086 120.247 120.400 -0.111 0.000 2.123 56 D HA -0.188 4.359 4.640 -0.155 0.000 0.196 56 D C 2.176 178.469 176.300 -0.012 0.000 0.992 56 D CA 1.765 55.742 54.000 -0.039 0.000 0.833 56 D CB -0.136 40.654 40.800 -0.017 0.000 0.954 56 D HN 0.635 nan 8.370 nan 0.000 0.455 57 E N -0.594 119.611 120.200 0.008 0.000 2.077 57 E HA -0.194 4.063 4.350 -0.155 0.000 0.193 57 E C 1.981 178.630 176.600 0.082 0.000 0.989 57 E CA 0.524 56.959 56.400 0.058 0.000 0.800 57 E CB -0.194 29.568 29.700 0.104 0.000 0.746 57 E HN 0.312 nan 8.360 nan 0.000 0.452 58 Y N 1.513 121.750 120.300 -0.104 0.000 2.165 58 Y HA -0.243 4.214 4.550 -0.156 0.000 0.286 58 Y C 2.092 177.979 175.900 -0.021 0.000 1.155 58 Y CA 1.796 59.855 58.100 -0.067 0.000 1.164 58 Y CB -0.092 38.177 38.460 -0.318 0.000 0.978 58 Y HN -0.085 nan 8.280 nan 0.000 0.513 59 S N -0.399 115.250 115.700 -0.086 0.000 2.558 59 S HA -0.018 4.359 4.470 -0.155 0.000 0.217 59 S C 1.761 176.316 174.600 -0.075 0.000 0.975 59 S CA 0.415 58.535 58.200 -0.135 0.000 0.912 59 S CB -0.079 63.085 63.200 -0.061 0.000 0.776 59 S HN 0.415 nan 8.310 nan 0.000 0.526 60 K N 2.162 122.542 120.400 -0.033 0.000 2.059 60 K HA -0.155 4.072 4.320 -0.155 0.000 0.212 60 K C -1.198 175.401 176.600 -0.001 0.000 1.050 60 K CA 1.743 58.031 56.287 0.003 0.000 0.927 60 K CB -0.867 31.647 32.500 0.023 0.000 0.714 60 K HN 0.246 nan 8.250 nan 0.000 0.447 61 P HA -0.163 nan 4.420 nan 0.000 0.218 61 P C 1.231 178.516 177.300 -0.024 0.000 1.148 61 P CA 0.876 63.969 63.100 -0.011 0.000 0.822 61 P CB 0.003 31.699 31.700 -0.007 0.000 0.784 62 L N -0.925 120.268 121.223 -0.050 0.000 2.005 62 L HA -0.102 4.144 4.340 -0.155 0.000 0.207 62 L C 2.056 178.909 176.870 -0.027 0.000 1.072 62 L CA 1.869 56.674 54.840 -0.058 0.000 0.744 62 L CB -1.418 40.587 42.059 -0.090 0.000 0.895 62 L HN -0.193 nan 8.230 nan 0.000 0.433 63 I N 0.146 120.729 120.570 0.023 0.000 2.264 63 I HA -0.253 3.824 4.170 -0.155 0.000 0.248 63 I C 2.503 178.657 176.117 0.062 0.000 1.111 63 I CA 1.293 62.667 61.300 0.123 0.000 1.382 63 I CB -0.602 37.496 38.000 0.164 0.000 1.060 63 I HN 0.347 nan 8.210 nan 0.000 0.418 64 E N -0.125 120.088 120.200 0.022 0.000 2.106 64 E HA -0.148 4.109 4.350 -0.155 0.000 0.192 64 E C 2.266 178.832 176.600 -0.056 0.000 0.984 64 E CA 1.525 57.922 56.400 -0.004 0.000 0.806 64 E CB -0.311 29.395 29.700 0.009 0.000 0.750 64 E HN 0.401 nan 8.360 nan 0.000 0.458 65 T N 0.570 115.087 114.554 -0.061 0.000 2.708 65 T HA -0.108 4.149 4.350 -0.155 0.000 0.266 65 T C 1.815 176.427 174.700 -0.145 0.000 1.037 65 T CA 1.217 63.272 62.100 -0.076 0.000 1.146 65 T CB -0.209 68.620 68.868 -0.064 0.000 0.865 65 T HN 0.122 nan 8.240 nan 0.000 0.435 66 L N 0.491 121.580 121.223 -0.224 0.000 2.109 66 L HA 0.010 4.257 4.340 -0.155 0.000 0.207 66 L C 2.669 179.158 176.870 -0.635 0.000 1.086 66 L CA 1.097 55.700 54.840 -0.394 0.000 0.760 66 L CB -0.478 41.331 42.059 -0.417 0.000 0.910 66 L HN 0.190 nan 8.230 nan 0.000 0.437 67 K N 0.641 120.667 120.400 -0.623 0.000 2.063 67 K HA -0.181 4.046 4.320 -0.155 0.000 0.208 67 K C 1.868 178.306 176.600 -0.269 0.000 1.048 67 K CA 1.827 57.799 56.287 -0.526 0.000 0.928 67 K CB -0.010 32.403 32.500 -0.145 0.000 0.713 67 K HN 0.346 nan 8.250 nan 0.000 0.442 68 S N 0.350 115.946 115.700 -0.174 0.000 2.614 68 S HA 0.134 4.511 4.470 -0.155 0.000 0.230 68 S C 0.177 174.727 174.600 -0.085 0.000 0.952 68 S CA -0.660 57.484 58.200 -0.095 0.000 0.949 68 S CB 0.012 63.180 63.200 -0.053 0.000 0.786 68 S HN 0.078 nan 8.310 nan 0.000 0.478 69 L N 3.075 124.222 121.223 -0.127 0.000 2.416 69 L HA 0.459 4.706 4.340 -0.155 0.000 0.272 69 L C -2.287 174.549 176.870 -0.057 0.000 1.161 69 L CA -1.851 52.941 54.840 -0.080 0.000 0.845 69 L CB -0.153 41.834 42.059 -0.120 0.000 1.119 69 L HN 0.054 nan 8.230 nan 0.000 0.464 70 P HA -0.001 nan 4.420 nan 0.000 0.264 70 P C -0.820 176.467 177.300 -0.022 0.000 1.179 70 P CA 0.018 63.106 63.100 -0.020 0.000 0.763 70 P CB 0.330 32.023 31.700 -0.011 0.000 0.806 71 E N 2.405 122.594 120.200 -0.018 0.000 2.392 71 E HA 0.008 4.265 4.350 -0.155 0.000 0.264 71 E C 0.544 177.140 176.600 -0.007 0.000 1.024 71 E CA 0.143 56.536 56.400 -0.013 0.000 0.903 71 E CB -0.027 29.669 29.700 -0.005 0.000 0.963 71 E HN 0.372 nan 8.360 nan 0.000 0.432 72 N N 0.823 119.521 118.700 -0.004 0.000 2.936 72 N HA -0.226 4.421 4.740 -0.155 0.000 0.236 72 N C -0.381 175.128 175.510 -0.001 0.000 0.930 72 N CA 1.193 54.243 53.050 0.000 0.000 0.966 72 N CB -1.043 37.445 38.487 0.001 0.000 1.090 72 N HN 0.647 nan 8.380 nan 0.000 0.592 73 E N 1.262 121.460 120.200 -0.005 0.000 2.354 73 E HA 0.244 4.501 4.350 -0.155 0.000 0.269 73 E C -0.564 176.030 176.600 -0.010 0.000 1.036 73 E CA 0.044 56.445 56.400 0.002 0.000 0.876 73 E CB 0.637 30.347 29.700 0.018 0.000 1.009 73 E HN 0.135 nan 8.360 nan 0.000 0.416 74 E N 2.124 122.319 120.200 -0.007 0.000 2.256 74 E HA 0.411 4.668 4.350 -0.155 0.000 0.267 74 E C -0.989 175.573 176.600 -0.065 0.000 0.892 74 E CA -1.008 55.372 56.400 -0.033 0.000 0.775 74 E CB 2.176 31.867 29.700 -0.016 0.000 1.207 74 E HN 0.399 nan 8.360 nan 0.000 0.420 75 V N -1.031 118.800 119.914 -0.137 0.000 3.046 75 V HA 0.594 4.621 4.120 -0.155 0.000 0.316 75 V C -0.354 175.565 176.094 -0.292 0.000 1.104 75 V CA -1.028 61.127 62.300 -0.241 0.000 1.006 75 V CB 1.472 33.076 31.823 -0.365 0.000 1.058 75 V HN 0.606 nan 8.190 nan 0.000 0.440 76 I N 2.813 123.124 120.570 -0.432 0.000 2.291 76 I HA 0.315 4.392 4.170 -0.155 0.000 0.290 76 I C -0.624 175.273 176.117 -0.368 0.000 1.050 76 I CA -0.344 60.670 61.300 -0.476 0.000 1.245 76 I CB 1.293 38.812 38.000 -0.801 0.000 1.405 76 I HN 0.468 nan 8.210 nan 0.000 0.478 77 L N 9.134 130.171 121.223 -0.311 0.000 2.261 77 L HA 0.379 4.626 4.340 -0.155 0.000 0.289 77 L C -0.369 176.311 176.870 -0.315 0.000 1.059 77 L CA -0.137 54.529 54.840 -0.291 0.000 0.816 77 L CB 1.128 43.034 42.059 -0.254 0.000 1.191 77 L HN 0.257 nan 8.230 nan 0.000 0.431 78 V N 5.056 124.792 119.914 -0.297 0.000 2.350 78 V HA 0.636 4.663 4.120 -0.155 0.000 0.276 78 V C 0.724 176.675 176.094 -0.239 0.000 1.028 78 V CA -0.368 61.758 62.300 -0.289 0.000 0.860 78 V CB 1.036 32.678 31.823 -0.303 0.000 0.990 78 V HN 0.884 nan 8.190 nan 0.000 0.453 79 G N 4.121 112.764 108.800 -0.261 0.000 2.437 79 G HA2 0.545 4.412 3.960 -0.155 0.000 0.315 79 G HA3 0.545 4.412 3.960 -0.155 0.000 0.315 79 G C -1.147 173.770 174.900 0.028 0.000 1.210 79 G CA -0.361 44.642 45.100 -0.162 0.000 0.943 79 G HN 0.493 nan 8.290 nan 0.000 0.471 80 F N 4.170 124.136 119.950 0.027 0.000 2.405 80 F HA 0.574 5.013 4.527 -0.146 0.000 0.355 80 F C 0.919 176.717 175.800 -0.003 0.000 1.121 80 F CA 0.088 58.095 58.000 0.012 0.000 1.112 80 F CB 1.351 40.386 39.000 0.059 0.000 1.126 80 F HN 0.736 nan 8.300 nan 0.000 0.481 81 S N 4.805 120.174 115.700 -0.550 0.000 4.151 81 S HA -0.379 3.998 4.470 -0.155 0.000 0.603 81 S C 1.034 175.569 174.600 -0.108 0.000 1.878 81 S CA 1.426 59.312 58.200 -0.522 0.000 4.246 81 S CB -1.853 60.875 63.200 -0.787 0.000 0.211 81 S HN 0.921 nan 8.310 nan 0.000 0.469 82 F N 3.058 122.953 119.950 -0.091 0.000 2.604 82 F HA 0.278 4.706 4.527 -0.164 0.000 0.298 82 F C 1.970 177.771 175.800 0.002 0.000 1.131 82 F CA 1.643 59.636 58.000 -0.012 0.000 1.457 82 F CB -0.699 38.139 39.000 -0.270 0.000 1.095 82 F HN 0.413 nan 8.300 nan 0.000 0.574 83 G N -0.171 108.618 108.800 -0.018 0.000 2.559 83 G HA2 -0.148 3.719 3.960 -0.155 0.000 0.216 83 G HA3 -0.148 3.719 3.960 -0.155 0.000 0.216 83 G C 1.882 176.681 174.900 -0.168 0.000 1.126 83 G CA 0.559 45.611 45.100 -0.080 0.000 0.778 83 G HN 0.544 nan 8.290 nan 0.000 0.543 84 G N 1.115 109.851 108.800 -0.107 0.000 2.408 84 G HA2 -0.119 3.748 3.960 -0.155 0.000 0.217 84 G HA3 -0.119 3.748 3.960 -0.155 0.000 0.217 84 G C 1.614 176.473 174.900 -0.068 0.000 1.150 84 G CA 0.778 45.895 45.100 0.029 0.000 0.776 84 G HN 0.370 nan 8.290 nan 0.000 0.542 85 I N 1.444 121.835 120.570 -0.297 0.000 2.252 85 I HA -0.099 3.978 4.170 -0.155 0.000 0.245 85 I C 2.379 178.298 176.117 -0.331 0.000 1.102 85 I CA 1.064 62.127 61.300 -0.395 0.000 1.385 85 I CB -0.522 37.058 38.000 -0.700 0.000 1.064 85 I HN 0.157 nan 8.210 nan 0.000 0.414 86 N N 0.637 119.129 118.700 -0.347 0.000 2.069 86 N HA -0.198 4.449 4.740 -0.155 0.000 0.191 86 N C 1.968 177.364 175.510 -0.190 0.000 1.031 86 N CA 1.843 54.771 53.050 -0.202 0.000 0.852 86 N CB -0.398 37.991 38.487 -0.163 0.000 1.018 86 N HN 0.511 nan 8.380 nan 0.000 0.423 87 I N -1.892 118.531 120.570 -0.245 0.000 2.353 87 I HA 0.040 4.117 4.170 -0.155 0.000 0.248 87 I C 2.182 178.148 176.117 -0.252 0.000 1.119 87 I CA 0.924 62.071 61.300 -0.255 0.000 1.417 87 I CB -0.363 37.412 38.000 -0.374 0.000 1.078 87 I HN -0.016 nan 8.210 nan 0.000 0.421 88 A N 1.851 124.434 122.820 -0.395 0.000 1.883 88 A HA -0.142 4.084 4.320 -0.155 0.000 0.217 88 A C 2.212 179.504 177.584 -0.487 0.000 1.186 88 A CA 1.662 53.194 52.037 -0.841 0.000 0.624 88 A CB -0.912 17.066 19.000 -1.704 0.000 0.822 88 A HN 0.444 nan 8.150 nan 0.000 0.444 89 L N -0.329 120.801 121.223 -0.155 0.000 1.990 89 L HA -0.210 4.037 4.340 -0.155 0.000 0.213 89 L C 2.998 179.888 176.870 0.034 0.000 1.072 89 L CA 2.174 57.078 54.840 0.106 0.000 0.755 89 L CB -1.307 40.790 42.059 0.063 0.000 0.889 89 L HN 0.428 nan 8.230 nan 0.000 0.432 90 A N -1.185 121.629 122.820 -0.010 0.000 1.930 90 A HA -0.090 4.137 4.320 -0.155 0.000 0.217 90 A C 2.406 180.034 177.584 0.074 0.000 1.175 90 A CA 1.624 53.688 52.037 0.046 0.000 0.627 90 A CB -0.821 18.191 19.000 0.021 0.000 0.815 90 A HN 0.420 nan 8.150 nan 0.000 0.443 91 A N -0.690 122.157 122.820 0.044 0.000 2.067 91 A HA -0.130 4.097 4.320 -0.155 0.000 0.219 91 A C 1.734 179.393 177.584 0.125 0.000 1.158 91 A CA 1.841 53.940 52.037 0.104 0.000 0.661 91 A CB -0.403 18.705 19.000 0.179 0.000 0.801 91 A HN 0.407 nan 8.150 nan 0.000 0.452 92 D N -0.935 119.533 120.400 0.114 0.000 2.355 92 D HA 0.114 4.661 4.640 -0.155 0.000 0.218 92 D C 1.516 177.812 176.300 -0.008 0.000 1.004 92 D CA 0.508 54.582 54.000 0.123 0.000 0.880 92 D CB 0.063 40.992 40.800 0.215 0.000 0.911 92 D HN 0.536 nan 8.370 nan 0.000 0.528 93 I N -1.481 119.030 120.570 -0.099 0.000 3.194 93 I HA 0.039 4.116 4.170 -0.155 0.000 0.271 93 I C 0.121 175.898 176.117 -0.568 0.000 1.150 93 I CA 0.276 61.344 61.300 -0.387 0.000 1.440 93 I CB 0.421 38.096 38.000 -0.541 0.000 1.276 93 I HN -0.211 nan 8.210 nan 0.000 0.457 94 F N 2.188 122.146 119.950 0.013 0.000 2.627 94 F HA 0.340 4.774 4.527 -0.155 0.000 0.329 94 F C -1.658 174.143 175.800 0.001 0.000 1.378 94 F CA -2.108 55.892 58.000 0.001 0.000 1.134 94 F CB -0.184 38.807 39.000 -0.015 0.000 1.229 94 F HN -0.120 nan 8.300 nan 0.000 0.537 95 P HA -0.204 nan 4.420 nan 0.000 0.219 95 P C 1.361 178.705 177.300 0.073 0.000 1.146 95 P CA 1.435 64.589 63.100 0.090 0.000 0.808 95 P CB 0.349 32.090 31.700 0.067 0.000 0.779 96 A N -0.128 122.744 122.820 0.086 0.000 2.218 96 A HA 0.006 4.233 4.320 -0.155 0.000 0.209 96 A C 1.909 179.521 177.584 0.047 0.000 1.168 96 A CA 0.548 52.620 52.037 0.059 0.000 0.804 96 A CB -0.583 18.452 19.000 0.059 0.000 0.834 96 A HN 0.144 nan 8.150 nan 0.000 0.482 97 K N -0.263 120.173 120.400 0.061 0.000 2.404 97 K HA 0.284 4.511 4.320 -0.155 0.000 0.194 97 K C -0.609 175.970 176.600 -0.035 0.000 1.023 97 K CA 0.357 56.645 56.287 0.002 0.000 1.094 97 K CB 0.244 32.724 32.500 -0.033 0.000 0.841 97 K HN 0.457 nan 8.250 nan 0.000 0.523 98 I N 1.955 122.513 120.570 -0.019 0.000 2.439 98 I HA 0.089 4.166 4.170 -0.155 0.000 0.283 98 I C 1.022 177.106 176.117 -0.056 0.000 1.023 98 I CA -0.549 60.715 61.300 -0.060 0.000 1.100 98 I CB 1.728 39.699 38.000 -0.048 0.000 1.238 98 I HN -0.004 nan 8.210 nan 0.000 0.445 99 K N 4.905 125.254 120.400 -0.084 0.000 2.167 99 K HA 0.145 4.372 4.320 -0.155 0.000 0.203 99 K C 0.343 176.886 176.600 -0.094 0.000 1.052 99 K CA 0.645 56.895 56.287 -0.062 0.000 0.956 99 K CB 0.638 33.104 32.500 -0.056 0.000 0.735 99 K HN 0.361 nan 8.250 nan 0.000 0.451 100 V N 1.377 121.182 119.914 -0.183 0.000 2.950 100 V HA 0.292 4.319 4.120 -0.155 0.000 0.295 100 V C -1.905 174.033 176.094 -0.260 0.000 1.297 100 V CA -0.932 61.213 62.300 -0.258 0.000 0.962 100 V CB 1.898 33.426 31.823 -0.491 0.000 1.081 100 V HN 0.211 nan 8.190 nan 0.000 0.432 101 L N 6.303 127.405 121.223 -0.200 0.000 2.290 101 L HA 0.594 4.841 4.340 -0.155 0.000 0.284 101 L C -0.496 176.204 176.870 -0.284 0.000 1.078 101 L CA -0.644 54.043 54.840 -0.254 0.000 0.815 101 L CB 1.672 43.645 42.059 -0.142 0.000 1.162 101 L HN 0.469 nan 8.230 nan 0.000 0.435 102 V N 4.237 123.919 119.914 -0.387 0.000 2.313 102 V HA 0.271 4.297 4.120 -0.155 0.000 0.278 102 V C -0.332 175.530 176.094 -0.386 0.000 1.017 102 V CA -0.367 61.757 62.300 -0.294 0.000 0.823 102 V CB 0.890 32.560 31.823 -0.256 0.000 1.010 102 V HN 0.377 nan 8.190 nan 0.000 0.443 103 F N 5.518 125.334 119.950 -0.224 0.000 2.368 103 F HA 0.418 4.855 4.527 -0.150 0.000 0.362 103 F C 0.038 175.473 175.800 -0.609 0.000 1.137 103 F CA -0.427 57.356 58.000 -0.361 0.000 1.161 103 F CB 1.042 39.841 39.000 -0.335 0.000 1.265 103 F HN 0.320 nan 8.300 nan 0.000 0.530 104 L N 5.869 126.979 121.223 -0.188 0.000 2.255 104 L HA 0.393 4.640 4.340 -0.155 0.000 0.289 104 L C 0.329 177.220 176.870 0.035 0.000 1.046 104 L CA -0.304 54.483 54.840 -0.089 0.000 0.816 104 L CB -0.048 42.050 42.059 0.065 0.000 1.197 104 L HN 0.529 nan 8.230 nan 0.000 0.427 105 N N 3.046 121.739 118.700 -0.011 0.000 2.693 105 N HA -0.243 4.404 4.740 -0.155 0.000 0.250 105 N C -0.210 175.325 175.510 0.042 0.000 1.033 105 N CA 1.191 54.338 53.050 0.162 0.000 0.747 105 N CB -1.030 37.599 38.487 0.237 0.000 0.964 105 N HN 0.728 nan 8.380 nan 0.000 0.540 106 A N -0.641 122.164 122.820 -0.025 0.000 2.281 106 A HA 0.737 4.964 4.320 -0.155 0.000 0.329 106 A C -0.046 177.563 177.584 0.042 0.000 1.122 106 A CA -0.584 51.435 52.037 -0.030 0.000 0.850 106 A CB 0.569 19.645 19.000 0.126 0.000 1.207 106 A HN 0.078 nan 8.150 nan 0.000 0.495 107 F N 0.395 120.440 119.950 0.159 0.000 2.467 107 F HA 0.357 4.791 4.527 -0.155 0.000 0.362 107 F C 0.286 176.142 175.800 0.094 0.000 1.090 107 F CA -0.101 57.987 58.000 0.145 0.000 1.202 107 F CB 0.988 40.020 39.000 0.053 0.000 1.113 107 F HN 0.320 nan 8.300 nan 0.000 0.541 108 L N 7.637 128.963 121.223 0.172 0.000 2.287 108 L HA 0.555 4.802 4.340 -0.155 0.000 0.280 108 L C -2.590 174.202 176.870 -0.130 0.000 1.055 108 L CA -2.229 52.500 54.840 -0.185 0.000 0.863 108 L CB 0.144 42.060 42.059 -0.238 0.000 1.245 108 L HN 0.213 nan 8.230 nan 0.000 0.432 109 P HA 0.299 nan 4.420 nan 0.000 0.277 109 P C -1.218 175.820 177.300 -0.437 0.000 1.240 109 P CA -0.325 62.672 63.100 -0.172 0.000 0.798 109 P CB 0.762 32.324 31.700 -0.229 0.000 0.979 110 D N -1.085 119.066 120.400 -0.416 0.000 2.560 110 D HA 0.274 4.821 4.640 -0.155 0.000 0.277 110 D C 0.177 176.238 176.300 -0.398 0.000 1.194 110 D CA -0.334 53.089 54.000 -0.961 0.000 1.092 110 D CB -0.397 40.153 40.800 -0.416 0.000 1.169 110 D HN 0.228 nan 8.370 nan 0.000 0.607 111 T N -2.355 112.043 114.554 -0.260 0.000 3.200 111 T HA 0.278 4.535 4.350 -0.155 0.000 0.284 111 T C 0.277 174.992 174.700 0.026 0.000 1.009 111 T CA 0.060 62.189 62.100 0.048 0.000 0.907 111 T CB -0.286 68.679 68.868 0.162 0.000 1.120 111 T HN 0.430 nan 8.240 nan 0.000 0.534 112 T N -0.446 114.083 114.554 -0.042 0.000 3.075 112 T HA 0.281 4.538 4.350 -0.155 0.000 0.251 112 T C 0.065 174.554 174.700 -0.350 0.000 0.979 112 T CA 0.190 62.174 62.100 -0.193 0.000 1.033 112 T CB 0.328 69.031 68.868 -0.274 0.000 1.104 112 T HN 0.377 nan 8.240 nan 0.000 0.473 113 H N 0.908 119.895 119.070 -0.139 0.000 2.570 113 H HA 0.589 5.052 4.556 -0.155 0.000 0.342 113 H C 0.169 175.468 175.328 -0.049 0.000 1.245 113 H CA -0.956 54.996 56.048 -0.161 0.000 1.318 113 H CB 0.409 29.879 29.762 -0.487 0.000 1.694 113 H HN 0.054 nan 8.280 nan 0.000 0.592 114 V N -0.539 119.454 119.914 0.131 0.000 3.032 114 V HA -0.004 4.023 4.120 -0.155 0.000 0.307 114 V C -1.874 174.282 176.094 0.103 0.000 1.097 114 V CA -1.067 61.278 62.300 0.074 0.000 1.191 114 V CB 0.317 32.192 31.823 0.087 0.000 0.964 114 V HN 0.692 nan 8.190 nan 0.000 0.494 115 P HA -0.114 nan 4.420 nan 0.000 0.219 115 P C 1.747 179.137 177.300 0.149 0.000 1.146 115 P CA 1.940 65.033 63.100 -0.011 0.000 0.808 115 P CB -0.037 31.469 31.700 -0.323 0.000 0.779 116 S N -2.598 113.183 115.700 0.135 0.000 2.562 116 S HA -0.119 4.258 4.470 -0.155 0.000 0.221 116 S C 1.814 176.528 174.600 0.189 0.000 0.975 116 S CA 0.371 58.666 58.200 0.157 0.000 0.918 116 S CB -1.297 61.988 63.200 0.142 0.000 0.772 116 S HN 0.164 nan 8.310 nan 0.000 0.531 117 H N 3.138 122.289 119.070 0.134 0.000 2.260 117 H HA -0.180 4.283 4.556 -0.155 0.000 0.288 117 H C 2.069 177.531 175.328 0.223 0.000 1.094 117 H CA 3.114 59.252 56.048 0.149 0.000 1.197 117 H CB -0.742 29.093 29.762 0.121 0.000 1.346 117 H HN 0.358 nan 8.280 nan 0.000 0.486 118 V N -1.045 118.984 119.914 0.192 0.000 2.759 118 V HA -0.101 3.926 4.120 -0.155 0.000 0.256 118 V C 2.436 178.739 176.094 0.348 0.000 1.080 118 V CA 1.716 64.216 62.300 0.334 0.000 1.101 118 V CB -0.784 31.265 31.823 0.377 0.000 0.698 118 V HN 0.407 nan 8.190 nan 0.000 0.477 119 L N 0.035 121.325 121.223 0.111 0.000 2.072 119 L HA -0.022 4.225 4.340 -0.155 0.000 0.205 119 L C 2.643 179.615 176.870 0.170 0.000 1.079 119 L CA 1.713 56.562 54.840 0.015 0.000 0.752 119 L CB -0.724 41.336 42.059 0.003 0.000 0.906 119 L HN 0.282 nan 8.230 nan 0.000 0.436 120 D N 0.455 120.927 120.400 0.121 0.000 2.084 120 D HA -0.216 4.331 4.640 -0.155 0.000 0.194 120 D C 2.033 178.358 176.300 0.043 0.000 0.990 120 D CA 1.300 55.346 54.000 0.077 0.000 0.826 120 D CB -0.096 40.736 40.800 0.054 0.000 0.971 120 D HN 0.121 nan 8.370 nan 0.000 0.453 121 K N 0.274 120.680 120.400 0.011 0.000 2.152 121 K HA -0.222 4.005 4.320 -0.155 0.000 0.206 121 K C 2.149 178.807 176.600 0.097 0.000 1.048 121 K CA 0.939 57.208 56.287 -0.030 0.000 0.933 121 K CB -0.571 31.788 32.500 -0.234 0.000 0.721 121 K HN 0.176 nan 8.250 nan 0.000 0.447 122 Y N 0.584 120.924 120.300 0.067 0.000 2.133 122 Y HA -0.061 4.398 4.550 -0.151 0.000 0.287 122 Y C 1.814 177.606 175.900 -0.179 0.000 1.134 122 Y CA 2.096 60.015 58.100 -0.302 0.000 1.133 122 Y CB -0.157 38.214 38.460 -0.149 0.000 0.987 122 Y HN 0.014 nan 8.280 nan 0.000 0.502 123 M N 0.101 119.659 119.600 -0.069 0.000 2.358 123 M HA -0.196 4.191 4.480 -0.155 0.000 0.264 123 M C 1.460 177.648 176.300 -0.187 0.000 1.064 123 M CA 1.635 56.851 55.300 -0.139 0.000 1.093 123 M CB -0.208 32.399 32.600 0.011 0.000 1.401 123 M HN 0.325 nan 8.290 nan 0.000 0.440 124 E N 0.011 120.115 120.200 -0.161 0.000 2.482 124 E HA 0.051 4.308 4.350 -0.155 0.000 0.196 124 E C 0.238 176.732 176.600 -0.177 0.000 1.047 124 E CA 0.124 56.438 56.400 -0.143 0.000 0.869 124 E CB 0.069 29.705 29.700 -0.108 0.000 0.836 124 E HN 0.520 nan 8.360 nan 0.000 0.520 125 M N 1.753 121.196 119.600 -0.262 0.000 2.233 125 M HA 0.200 4.587 4.480 -0.155 0.000 0.350 125 M C -2.052 174.124 176.300 -0.207 0.000 1.176 125 M CA -1.802 53.351 55.300 -0.245 0.000 1.150 125 M CB -0.015 32.380 32.600 -0.343 0.000 1.530 125 M HN -0.240 nan 8.290 nan 0.000 0.459 126 P HA 0.218 nan 4.420 nan 0.000 0.271 126 P C 0.657 177.897 177.300 -0.099 0.000 1.233 126 P CA 0.346 63.384 63.100 -0.104 0.000 0.789 126 P CB 0.568 32.225 31.700 -0.071 0.000 0.951 127 G N -1.101 107.659 108.800 -0.066 0.000 2.612 127 G HA2 0.171 4.038 3.960 -0.155 0.000 0.200 127 G HA3 0.171 4.038 3.960 -0.155 0.000 0.200 127 G C 0.578 175.467 174.900 -0.019 0.000 1.053 127 G CA 0.215 45.294 45.100 -0.035 0.000 0.707 127 G HN 1.038 nan 8.290 nan 0.000 0.497 128 G N -0.221 108.548 108.800 -0.051 0.000 2.525 128 G HA2 0.040 3.907 3.960 -0.155 0.000 0.248 128 G HA3 0.040 3.907 3.960 -0.155 0.000 0.248 128 G C 0.171 175.074 174.900 0.005 0.000 1.238 128 G CA 0.249 45.331 45.100 -0.029 0.000 0.926 128 G HN 1.450 nan 8.290 nan 0.000 0.574 129 L N 1.448 122.678 121.223 0.011 0.000 3.132 129 L HA 0.502 4.749 4.340 -0.155 0.000 0.333 129 L C 1.531 178.275 176.870 -0.209 0.000 1.293 129 L CA 0.300 55.038 54.840 -0.170 0.000 0.809 129 L CB 0.028 41.862 42.059 -0.376 0.000 1.244 129 L HN 2.223 nan 8.230 nan 0.000 0.586 130 G N 2.081 110.918 108.800 0.062 0.000 2.651 130 G HA2 -0.412 3.455 3.960 -0.155 0.000 0.315 130 G HA3 -0.412 3.455 3.960 -0.155 0.000 0.315 130 G C 0.427 175.340 174.900 0.021 0.000 1.258 130 G CA 0.832 45.999 45.100 0.112 0.000 1.002 130 G HN 0.645 nan 8.290 nan 0.000 0.551 131 D N 0.496 120.916 120.400 0.033 0.000 2.325 131 D HA 0.235 4.782 4.640 -0.155 0.000 0.225 131 D C 1.027 177.266 176.300 -0.103 0.000 1.096 131 D CA 0.238 54.234 54.000 -0.007 0.000 0.844 131 D CB -1.009 39.811 40.800 0.034 0.000 0.925 131 D HN 0.555 nan 8.370 nan 0.000 0.513 132 C N 1.313 120.452 119.300 -0.269 0.000 2.702 132 C HA 0.117 4.484 4.460 -0.155 0.000 0.411 132 C C 0.723 175.449 174.990 -0.441 0.000 1.286 132 C CA -0.226 58.504 59.018 -0.479 0.000 1.979 132 C CB -0.329 26.886 27.740 -0.874 0.000 2.728 132 C HN 0.314 nan 8.230 nan 0.000 0.652 133 E N 1.104 121.031 120.200 -0.456 0.000 2.114 133 E HA 0.388 4.644 4.350 -0.155 0.000 0.266 133 E C -1.182 175.193 176.600 -0.375 0.000 0.896 133 E CA -0.059 56.170 56.400 -0.284 0.000 0.750 133 E CB 0.770 30.378 29.700 -0.153 0.000 1.121 133 E HN 0.444 nan 8.360 nan 0.000 0.413 134 F N 1.887 121.757 119.950 -0.134 0.000 2.412 134 F HA 0.295 4.731 4.527 -0.151 0.000 0.348 134 F C 0.886 176.632 175.800 -0.090 0.000 1.102 134 F CA -0.173 57.752 58.000 -0.126 0.000 1.196 134 F CB 1.078 40.005 39.000 -0.123 0.000 1.144 134 F HN 0.312 nan 8.300 nan 0.000 0.541 135 S N 0.483 116.230 115.700 0.078 0.000 2.685 135 S HA 0.800 5.177 4.470 -0.155 0.000 0.282 135 S C -0.993 173.632 174.600 0.043 0.000 1.159 135 S CA -1.025 57.200 58.200 0.041 0.000 0.833 135 S CB 1.918 65.117 63.200 -0.001 0.000 1.151 135 S HN 0.432 nan 8.310 nan 0.000 0.485 136 S N 0.076 115.802 115.700 0.043 0.000 2.634 136 S HA 0.697 5.074 4.470 -0.155 0.000 0.296 136 S C -1.581 173.088 174.600 0.114 0.000 1.104 136 S CA -0.674 57.558 58.200 0.054 0.000 0.920 136 S CB 1.334 64.552 63.200 0.030 0.000 1.111 136 S HN 0.820 nan 8.310 nan 0.000 0.493 137 H N 1.136 120.195 119.070 -0.019 0.000 3.083 137 H HA 0.245 4.708 4.556 -0.155 0.000 0.339 137 H C -1.415 173.911 175.328 -0.005 0.000 1.020 137 H CA -0.418 55.622 56.048 -0.013 0.000 1.360 137 H CB 0.954 30.704 29.762 -0.020 0.000 1.811 137 H HN 0.592 nan 8.280 nan 0.000 0.493 138 E N 3.176 123.201 120.200 -0.291 0.000 2.316 138 E HA 0.197 4.454 4.350 -0.155 0.000 0.275 138 E C 0.200 176.496 176.600 -0.506 0.000 1.029 138 E CA 0.009 56.235 56.400 -0.290 0.000 0.871 138 E CB 1.498 31.120 29.700 -0.129 0.000 1.022 138 E HN 0.641 nan 8.360 nan 0.000 0.418 139 T N -0.666 113.703 114.554 -0.307 0.000 2.858 139 T HA 0.318 4.575 4.350 -0.155 0.000 0.285 139 T C 0.879 175.525 174.700 -0.090 0.000 1.052 139 T CA -0.946 61.022 62.100 -0.219 0.000 1.009 139 T CB 1.477 70.260 68.868 -0.141 0.000 1.241 139 T HN 0.459 nan 8.240 nan 0.000 0.542 140 R N 0.123 120.600 120.500 -0.039 0.000 2.170 140 R HA -0.015 4.232 4.340 -0.155 0.000 0.242 140 R C -0.033 176.262 176.300 -0.008 0.000 1.145 140 R CA 1.395 57.488 56.100 -0.012 0.000 0.984 140 R CB -0.226 30.081 30.300 0.010 0.000 0.869 140 R HN 0.535 nan 8.270 nan 0.000 0.455 141 N N -0.160 118.535 118.700 -0.008 0.000 2.644 141 N HA 0.240 4.887 4.740 -0.155 0.000 0.313 141 N C -0.779 174.728 175.510 -0.005 0.000 1.863 141 N CA 0.654 53.705 53.050 0.002 0.000 0.918 141 N CB 1.361 39.859 38.487 0.020 0.000 1.320 141 N HN 0.389 nan 8.380 nan 0.000 0.490 142 G N 0.047 108.834 108.800 -0.023 0.000 2.698 142 G HA2 -0.244 3.623 3.960 -0.155 0.000 0.225 142 G HA3 -0.244 3.623 3.960 -0.155 0.000 0.225 142 G C -0.168 174.703 174.900 -0.048 0.000 1.345 142 G CA -0.427 44.658 45.100 -0.026 0.000 0.871 142 G HN 0.449 nan 8.290 nan 0.000 0.540 143 T N -2.009 112.522 114.554 -0.039 0.000 2.910 143 T HA 0.593 4.850 4.350 -0.155 0.000 0.293 143 T C 0.451 175.136 174.700 -0.027 0.000 1.015 143 T CA 0.417 62.487 62.100 -0.049 0.000 1.094 143 T CB 1.505 70.356 68.868 -0.029 0.000 0.968 143 T HN 1.111 nan 8.240 nan 0.000 0.521 144 M N 2.383 121.966 119.600 -0.028 0.000 2.294 144 M HA 0.436 4.823 4.480 -0.155 0.000 0.335 144 M C -0.799 175.496 176.300 -0.008 0.000 1.079 144 M CA -0.484 54.810 55.300 -0.009 0.000 0.982 144 M CB 1.577 34.188 32.600 0.019 0.000 1.651 144 M HN 0.704 nan 8.290 nan 0.000 0.437 145 S N 5.705 121.383 115.700 -0.036 0.000 2.465 145 S HA 0.543 4.920 4.470 -0.155 0.000 0.279 145 S C -0.445 174.109 174.600 -0.075 0.000 1.201 145 S CA -0.645 57.540 58.200 -0.024 0.000 1.053 145 S CB 0.306 63.507 63.200 0.001 0.000 0.953 145 S HN 0.601 nan 8.310 nan 0.000 0.488 146 L N 3.192 124.387 121.223 -0.048 0.000 2.332 146 L HA 0.769 5.016 4.340 -0.155 0.000 0.269 146 L C -0.666 176.142 176.870 -0.102 0.000 1.016 146 L CA -1.033 53.757 54.840 -0.083 0.000 0.809 146 L CB 1.139 43.157 42.059 -0.068 0.000 1.280 146 L HN 0.429 nan 8.230 nan 0.000 0.447 147 L N 1.624 122.770 121.223 -0.128 0.000 2.472 147 L HA 0.528 4.775 4.340 -0.155 0.000 0.260 147 L C -1.270 175.403 176.870 -0.328 0.000 0.963 147 L CA -0.296 54.343 54.840 -0.335 0.000 0.829 147 L CB 1.998 43.746 42.059 -0.518 0.000 1.348 147 L HN 0.519 nan 8.230 nan 0.000 0.408 148 K N 4.696 124.859 120.400 -0.394 0.000 2.397 148 K HA 0.597 4.824 4.320 -0.155 0.000 0.253 148 K C -0.970 175.433 176.600 -0.328 0.000 0.932 148 K CA -0.696 55.421 56.287 -0.284 0.000 0.795 148 K CB 1.621 34.039 32.500 -0.137 0.000 1.159 148 K HN 0.779 nan 8.250 nan 0.000 0.424 149 M N 1.689 121.150 119.600 -0.231 0.000 2.232 149 M HA 0.196 4.583 4.480 -0.155 0.000 0.321 149 M C 0.835 177.115 176.300 -0.033 0.000 1.101 149 M CA -0.050 55.142 55.300 -0.180 0.000 1.181 149 M CB 0.746 33.322 32.600 -0.040 0.000 1.432 149 M HN 0.721 nan 8.290 nan 0.000 0.457 150 G N 0.967 109.760 108.800 -0.011 0.000 2.417 150 G HA2 0.498 4.365 3.960 -0.155 0.000 0.334 150 G HA3 0.498 4.365 3.960 -0.155 0.000 0.334 150 G C -2.491 172.475 174.900 0.110 0.000 1.150 150 G CA -1.475 43.653 45.100 0.047 0.000 0.923 150 G HN 0.389 nan 8.290 nan 0.000 0.485 151 P HA -0.088 nan 4.420 nan 0.000 0.215 151 P C 1.675 179.109 177.300 0.223 0.000 1.153 151 P CA 1.320 64.511 63.100 0.152 0.000 0.853 151 P CB 0.283 32.056 31.700 0.122 0.000 0.788 152 K N -1.413 119.079 120.400 0.154 0.000 2.057 152 K HA -0.151 4.076 4.320 -0.155 0.000 0.207 152 K C 2.085 178.754 176.600 0.115 0.000 1.049 152 K CA 1.328 57.680 56.287 0.108 0.000 0.931 152 K CB -0.819 31.735 32.500 0.090 0.000 0.714 152 K HN 0.110 nan 8.250 nan 0.000 0.440 153 F N 1.710 121.677 119.950 0.028 0.000 2.102 153 F HA -0.216 4.217 4.527 -0.158 0.000 0.298 153 F C 2.128 177.977 175.800 0.081 0.000 1.105 153 F CA 1.504 59.522 58.000 0.030 0.000 1.239 153 F CB -0.104 38.894 39.000 -0.003 0.000 0.991 153 F HN -0.087 nan 8.300 nan 0.000 0.474 154 M N 0.286 119.945 119.600 0.097 0.000 2.080 154 M HA -0.245 4.141 4.480 -0.155 0.000 0.260 154 M C 2.346 178.732 176.300 0.144 0.000 1.068 154 M CA 2.084 57.486 55.300 0.170 0.000 1.109 154 M CB -0.566 32.230 32.600 0.327 0.000 1.342 154 M HN 0.097 nan 8.290 nan 0.000 0.405 155 K N 0.234 120.612 120.400 -0.037 0.000 2.148 155 K HA -0.089 4.138 4.320 -0.155 0.000 0.204 155 K C 1.813 178.288 176.600 -0.207 0.000 1.050 155 K CA 1.383 57.426 56.287 -0.407 0.000 0.942 155 K CB 0.027 32.076 32.500 -0.752 0.000 0.724 155 K HN 0.306 nan 8.250 nan 0.000 0.446 156 A N 0.505 123.230 122.820 -0.158 0.000 2.030 156 A HA 0.069 4.296 4.320 -0.155 0.000 0.215 156 A C 1.692 179.186 177.584 -0.151 0.000 1.164 156 A CA 0.511 52.471 52.037 -0.129 0.000 0.697 156 A CB 0.090 19.039 19.000 -0.085 0.000 0.827 156 A HN 0.226 nan 8.150 nan 0.000 0.457 157 R N -2.020 118.315 120.500 -0.275 0.000 2.469 157 R HA 0.353 4.600 4.340 -0.155 0.000 0.250 157 R C 0.671 176.826 176.300 -0.242 0.000 0.909 157 R CA 0.062 55.975 56.100 -0.312 0.000 1.050 157 R CB 0.277 30.258 30.300 -0.531 0.000 1.256 157 R HN 0.339 nan 8.270 nan 0.000 0.550 158 L N -1.627 119.497 121.223 -0.164 0.000 2.624 158 L HA 0.190 4.437 4.340 -0.155 0.000 0.222 158 L C 0.568 177.343 176.870 -0.158 0.000 1.046 158 L CA 1.047 55.838 54.840 -0.081 0.000 0.872 158 L CB 0.346 42.410 42.059 0.007 0.000 1.190 158 L HN 0.024 nan 8.230 nan 0.000 0.487 159 Y N -0.734 119.574 120.300 0.012 0.000 2.660 159 Y HA 0.144 4.590 4.550 -0.173 0.000 0.254 159 Y C 1.654 177.532 175.900 -0.037 0.000 1.176 159 Y CA -0.469 57.652 58.100 0.034 0.000 1.195 159 Y CB -0.237 38.293 38.460 0.116 0.000 1.190 159 Y HN 0.169 nan 8.280 nan 0.000 0.535 160 Q N -0.093 119.732 119.800 0.042 0.000 2.197 160 Q HA -0.179 4.068 4.340 -0.155 0.000 0.207 160 Q C 0.822 176.831 176.000 0.015 0.000 0.984 160 Q CA 1.774 57.575 55.803 -0.003 0.000 0.869 160 Q CB -0.220 28.507 28.738 -0.018 0.000 0.906 160 Q HN 0.218 nan 8.270 nan 0.000 0.426 161 N N -1.023 117.696 118.700 0.032 0.000 2.203 161 N HA 0.136 4.782 4.740 -0.155 0.000 0.207 161 N C -0.928 174.613 175.510 0.052 0.000 1.130 161 N CA -0.138 52.931 53.050 0.031 0.000 0.861 161 N CB 0.469 38.967 38.487 0.019 0.000 1.005 161 N HN 0.141 nan 8.380 nan 0.000 0.507 162 C N 1.892 121.251 119.300 0.098 0.000 2.466 162 C HA 0.405 4.772 4.460 -0.155 0.000 0.379 162 C C -1.781 173.289 174.990 0.133 0.000 1.251 162 C CA -1.117 57.988 59.018 0.145 0.000 2.263 162 C CB 0.956 28.877 27.740 0.302 0.000 2.511 162 C HN 0.235 nan 8.230 nan 0.000 0.573 163 P HA 0.028 nan 4.420 nan 0.000 0.266 163 P C 0.788 178.172 177.300 0.139 0.000 1.193 163 P CA 0.061 63.226 63.100 0.109 0.000 0.770 163 P CB 0.309 32.072 31.700 0.105 0.000 0.836 164 I N 2.781 123.419 120.570 0.113 0.000 2.335 164 I HA -0.273 3.804 4.170 -0.155 0.000 0.251 164 I C 1.572 177.772 176.117 0.138 0.000 1.129 164 I CA 1.825 63.207 61.300 0.137 0.000 1.402 164 I CB -0.515 37.546 38.000 0.101 0.000 1.069 164 I HN 0.323 nan 8.210 nan 0.000 0.424 165 E N 0.611 120.873 120.200 0.103 0.000 2.118 165 E HA -0.223 4.034 4.350 -0.155 0.000 0.195 165 E C 1.904 178.558 176.600 0.089 0.000 0.992 165 E CA 1.682 58.128 56.400 0.076 0.000 0.804 165 E CB -0.382 29.366 29.700 0.079 0.000 0.741 165 E HN 0.574 nan 8.360 nan 0.000 0.458 166 D N -0.867 119.634 120.400 0.168 0.000 2.194 166 D HA -0.123 4.424 4.640 -0.155 0.000 0.204 166 D C 1.691 178.086 176.300 0.157 0.000 0.964 166 D CA 0.632 54.778 54.000 0.243 0.000 0.846 166 D CB -0.089 40.923 40.800 0.353 0.000 0.962 166 D HN 0.227 nan 8.370 nan 0.000 0.490 167 Y N 2.427 122.697 120.300 -0.050 0.000 2.200 167 Y HA -0.136 4.318 4.550 -0.159 0.000 0.290 167 Y C 2.134 177.884 175.900 -0.250 0.000 1.137 167 Y CA 1.310 59.213 58.100 -0.328 0.000 1.163 167 Y CB -0.024 38.327 38.460 -0.182 0.000 0.988 167 Y HN -0.208 nan 8.280 nan 0.000 0.518 168 E N 0.225 120.262 120.200 -0.271 0.000 2.077 168 E HA -0.208 4.049 4.350 -0.155 0.000 0.193 168 E C 2.233 178.659 176.600 -0.290 0.000 0.989 168 E CA 1.312 57.518 56.400 -0.324 0.000 0.800 168 E CB -0.718 28.898 29.700 -0.141 0.000 0.746 168 E HN 0.499 nan 8.360 nan 0.000 0.452 169 L N 1.023 122.121 121.223 -0.207 0.000 2.042 169 L HA -0.130 4.117 4.340 -0.155 0.000 0.210 169 L C 2.216 178.859 176.870 -0.378 0.000 1.076 169 L CA 2.162 56.845 54.840 -0.262 0.000 0.749 169 L CB -0.689 41.261 42.059 -0.181 0.000 0.893 169 L HN 0.038 nan 8.230 nan 0.000 0.432 170 A N -0.730 121.935 122.820 -0.258 0.000 1.902 170 A HA -0.218 4.009 4.320 -0.155 0.000 0.217 170 A C 2.326 179.819 177.584 -0.152 0.000 1.181 170 A CA 1.819 53.784 52.037 -0.120 0.000 0.623 170 A CB -0.536 18.451 19.000 -0.021 0.000 0.818 170 A HN 0.504 nan 8.150 nan 0.000 0.443 171 K N -1.074 119.132 120.400 -0.323 0.000 2.152 171 K HA -0.074 4.153 4.320 -0.155 0.000 0.206 171 K C 1.760 178.310 176.600 -0.083 0.000 1.048 171 K CA 1.641 57.809 56.287 -0.197 0.000 0.933 171 K CB -0.241 32.014 32.500 -0.407 0.000 0.721 171 K HN 0.521 nan 8.250 nan 0.000 0.447 172 M N -0.122 119.358 119.600 -0.200 0.000 2.558 172 M HA -0.008 4.379 4.480 -0.155 0.000 0.255 172 M C 1.389 177.536 176.300 -0.254 0.000 1.113 172 M CA 0.955 56.126 55.300 -0.214 0.000 1.097 172 M CB 0.418 32.871 32.600 -0.245 0.000 1.426 172 M HN 0.079 nan 8.290 nan 0.000 0.488 173 L N -2.422 118.626 121.223 -0.292 0.000 2.854 173 L HA 0.168 4.415 4.340 -0.155 0.000 0.249 173 L C 0.723 177.561 176.870 -0.052 0.000 1.091 173 L CA -0.372 54.258 54.840 -0.351 0.000 0.935 173 L CB -0.127 41.328 42.059 -1.006 0.000 1.367 173 L HN 0.284 nan 8.230 nan 0.000 0.524 174 H N 0.776 119.828 119.070 -0.030 0.000 2.871 174 H HA 0.377 4.836 4.556 -0.162 0.000 0.355 174 H C -0.231 175.120 175.328 0.038 0.000 1.092 174 H CA -0.147 55.927 56.048 0.043 0.000 1.420 174 H CB 0.611 30.355 29.762 -0.031 0.000 1.400 174 H HN 0.043 nan 8.280 nan 0.000 0.604 175 R N 1.840 122.331 120.500 -0.015 0.000 2.867 175 R HA 0.184 4.431 4.340 -0.155 0.000 0.268 175 R C -0.845 175.501 176.300 0.077 0.000 1.014 175 R CA -1.259 54.809 56.100 -0.054 0.000 0.946 175 R CB 1.684 32.016 30.300 0.053 0.000 1.208 175 R HN 0.807 nan 8.270 nan 0.000 0.477 176 Q N 0.559 120.373 119.800 0.022 0.000 2.337 176 Q HA 0.335 4.582 4.340 -0.155 0.000 0.270 176 Q C -0.589 175.518 176.000 0.178 0.000 1.002 176 Q CA 0.190 56.038 55.803 0.076 0.000 0.888 176 Q CB 0.913 29.640 28.738 -0.020 0.000 1.222 176 Q HN 0.772 nan 8.270 nan 0.000 0.400 177 G N 1.381 110.382 108.800 0.334 0.000 3.021 177 G HA2 0.576 4.443 3.960 -0.155 0.000 0.290 177 G HA3 0.576 4.443 3.960 -0.155 0.000 0.290 177 G C -1.552 173.358 174.900 0.018 0.000 1.291 177 G CA -0.351 44.832 45.100 0.138 0.000 0.834 177 G HN 0.604 nan 8.290 nan 0.000 0.564 178 S N -2.157 113.342 115.700 -0.335 0.000 2.570 178 S HA 0.580 4.957 4.470 -0.155 0.000 0.270 178 S C -1.029 173.260 174.600 -0.519 0.000 1.149 178 S CA -0.476 57.425 58.200 -0.499 0.000 0.837 178 S CB 1.268 63.886 63.200 -0.972 0.000 1.124 178 S HN 0.337 nan 8.310 nan 0.000 0.465 179 F N 1.833 121.417 119.950 -0.610 0.000 2.695 179 F HA 0.443 4.874 4.527 -0.159 0.000 0.303 179 F C 0.528 176.304 175.800 -0.040 0.000 1.091 179 F CA -1.096 56.571 58.000 -0.556 0.000 1.300 179 F CB -0.748 38.139 39.000 -0.189 0.000 1.071 179 F HN 0.670 nan 8.300 nan 0.000 0.578 180 F N -0.069 119.878 119.950 -0.005 0.000 3.090 180 F HA -0.357 4.074 4.527 -0.160 0.000 0.282 180 F C 1.711 177.586 175.800 0.124 0.000 0.923 180 F CA 0.745 58.783 58.000 0.063 0.000 0.977 180 F CB -2.303 36.748 39.000 0.086 0.000 0.954 180 F HN 0.038 nan 8.300 nan 0.000 0.695 181 T N -3.599 111.095 114.554 0.233 0.000 2.833 181 T HA -0.219 4.038 4.350 -0.155 0.000 0.269 181 T C 1.535 176.324 174.700 0.150 0.000 1.054 181 T CA 1.733 63.953 62.100 0.202 0.000 1.135 181 T CB -0.066 68.903 68.868 0.170 0.000 0.869 181 T HN 0.476 nan 8.240 nan 0.000 0.466 182 E N 1.307 121.581 120.200 0.123 0.000 2.046 182 E HA -0.018 4.239 4.350 -0.155 0.000 0.190 182 E C 2.068 178.731 176.600 0.106 0.000 0.982 182 E CA 1.069 57.525 56.400 0.093 0.000 0.800 182 E CB -0.368 29.370 29.700 0.063 0.000 0.756 182 E HN 0.524 nan 8.360 nan 0.000 0.449 183 D N 0.108 120.601 120.400 0.155 0.000 2.117 183 D HA -0.121 4.426 4.640 -0.155 0.000 0.197 183 D C 1.698 178.060 176.300 0.105 0.000 0.987 183 D CA 0.883 54.971 54.000 0.145 0.000 0.829 183 D CB -0.007 40.928 40.800 0.224 0.000 0.961 183 D HN 0.094 nan 8.370 nan 0.000 0.460 184 L N 0.142 121.447 121.223 0.137 0.000 2.141 184 L HA -0.097 4.150 4.340 -0.155 0.000 0.209 184 L C 2.515 179.415 176.870 0.050 0.000 1.094 184 L CA 1.165 56.057 54.840 0.086 0.000 0.763 184 L CB -0.403 41.742 42.059 0.144 0.000 0.908 184 L HN 0.133 nan 8.230 nan 0.000 0.437 185 S N -0.324 115.420 115.700 0.074 0.000 2.423 185 S HA -0.161 4.216 4.470 -0.155 0.000 0.231 185 S C 1.641 176.261 174.600 0.033 0.000 1.014 185 S CA 0.703 58.940 58.200 0.062 0.000 0.965 185 S CB -0.256 62.987 63.200 0.072 0.000 0.785 185 S HN 0.422 nan 8.310 nan 0.000 0.495 186 K N 0.716 121.131 120.400 0.026 0.000 2.417 186 K HA 0.283 4.510 4.320 -0.155 0.000 0.196 186 K C 0.278 176.869 176.600 -0.016 0.000 1.023 186 K CA -0.008 56.285 56.287 0.010 0.000 1.122 186 K CB 0.212 32.723 32.500 0.018 0.000 0.850 186 K HN 0.296 nan 8.250 nan 0.000 0.521 187 K N 1.686 122.062 120.400 -0.040 0.000 2.123 187 K HA 0.147 4.374 4.320 -0.155 0.000 0.259 187 K C -0.638 175.888 176.600 -0.125 0.000 0.960 187 K CA -0.459 55.774 56.287 -0.089 0.000 0.872 187 K CB 1.054 33.477 32.500 -0.130 0.000 1.079 187 K HN -0.020 nan 8.250 nan 0.000 0.440 188 E N 3.014 123.134 120.200 -0.134 0.000 2.415 188 E HA -0.045 4.212 4.350 -0.155 0.000 0.263 188 E C -0.527 175.936 176.600 -0.228 0.000 0.995 188 E CA 0.117 56.436 56.400 -0.136 0.000 0.915 188 E CB 0.589 30.228 29.700 -0.101 0.000 0.951 188 E HN 0.385 nan 8.360 nan 0.000 0.449 189 K N 2.231 122.527 120.400 -0.173 0.000 2.440 189 K HA 0.018 4.245 4.320 -0.155 0.000 0.270 189 K C -0.620 175.874 176.600 -0.176 0.000 0.980 189 K CA -0.173 55.997 56.287 -0.196 0.000 0.953 189 K CB 0.270 32.728 32.500 -0.070 0.000 0.925 189 K HN 0.171 nan 8.250 nan 0.000 0.497 190 F N 1.539 121.492 119.950 0.005 0.000 2.572 190 F HA -0.036 4.399 4.527 -0.155 0.000 0.370 190 F C 1.367 177.229 175.800 0.103 0.000 1.103 190 F CA 0.123 58.159 58.000 0.059 0.000 1.286 190 F CB 0.489 39.555 39.000 0.109 0.000 1.105 190 F HN 0.672 nan 8.300 nan 0.000 0.583 191 S N 1.467 117.338 115.700 0.285 0.000 2.617 191 S HA 0.202 4.579 4.470 -0.155 0.000 0.269 191 S C 0.850 175.560 174.600 0.184 0.000 1.292 191 S CA -0.651 57.652 58.200 0.173 0.000 1.010 191 S CB 1.554 64.819 63.200 0.108 0.000 0.944 191 S HN 0.673 nan 8.310 nan 0.000 0.536 192 E N 0.857 121.124 120.200 0.112 0.000 2.230 192 E HA 0.017 4.274 4.350 -0.155 0.000 0.192 192 E C 1.478 178.109 176.600 0.051 0.000 0.987 192 E CA 1.005 57.451 56.400 0.078 0.000 0.841 192 E CB -0.171 29.561 29.700 0.054 0.000 0.783 192 E HN 0.807 nan 8.360 nan 0.000 0.481 193 E N -0.683 119.549 120.200 0.053 0.000 2.150 193 E HA 0.013 4.270 4.350 -0.155 0.000 0.193 193 E C 1.533 178.162 176.600 0.048 0.000 0.985 193 E CA 1.224 57.647 56.400 0.037 0.000 0.814 193 E CB -0.376 29.341 29.700 0.029 0.000 0.752 193 E HN 0.326 nan 8.360 nan 0.000 0.466 194 G N -0.301 108.548 108.800 0.081 0.000 2.548 194 G HA2 -0.165 3.702 3.960 -0.155 0.000 0.221 194 G HA3 -0.165 3.702 3.960 -0.155 0.000 0.221 194 G C 1.243 176.233 174.900 0.149 0.000 1.796 194 G CA 0.285 45.446 45.100 0.102 0.000 0.889 194 G HN 0.253 nan 8.290 nan 0.000 0.599 195 Y N 2.167 122.517 120.300 0.082 0.000 2.151 195 Y HA -0.091 4.366 4.550 -0.155 0.000 0.284 195 Y C 2.619 178.588 175.900 0.115 0.000 1.166 195 Y CA 1.857 60.003 58.100 0.077 0.000 1.163 195 Y CB -0.716 37.773 38.460 0.048 0.000 0.974 195 Y HN 0.149 nan 8.280 nan 0.000 0.511 196 G N -0.883 107.857 108.800 -0.100 0.000 2.432 196 G HA2 -0.259 3.608 3.960 -0.155 0.000 0.219 196 G HA3 -0.259 3.608 3.960 -0.155 0.000 0.219 196 G C 1.797 176.624 174.900 -0.122 0.000 1.135 196 G CA 1.270 46.270 45.100 -0.165 0.000 0.767 196 G HN 0.564 nan 8.290 nan 0.000 0.550 197 S N -0.245 115.427 115.700 -0.046 0.000 2.428 197 S HA 0.112 4.489 4.470 -0.155 0.000 0.230 197 S C 1.021 175.604 174.600 -0.028 0.000 1.014 197 S CA 0.107 58.288 58.200 -0.030 0.000 0.957 197 S CB -0.249 62.951 63.200 -0.000 0.000 0.784 197 S HN 0.035 nan 8.310 nan 0.000 0.499 198 V N 3.354 123.257 119.914 -0.019 0.000 2.715 198 V HA 0.142 4.169 4.120 -0.155 0.000 0.299 198 V C 0.404 176.486 176.094 -0.021 0.000 1.054 198 V CA -0.398 61.902 62.300 -0.001 0.000 1.077 198 V CB 0.713 32.562 31.823 0.043 0.000 0.972 198 V HN 0.471 nan 8.190 nan 0.000 0.484 199 Q N 4.570 124.363 119.800 -0.012 0.000 2.311 199 Q HA 0.281 4.527 4.340 -0.155 0.000 0.272 199 Q C -0.016 175.958 176.000 -0.044 0.000 1.012 199 Q CA 0.219 56.014 55.803 -0.012 0.000 0.891 199 Q CB 0.694 29.450 28.738 0.031 0.000 1.201 199 Q HN 0.828 nan 8.270 nan 0.000 0.391 200 R N -0.499 119.991 120.500 -0.016 0.000 2.621 200 R HA 0.759 5.006 4.340 -0.155 0.000 0.284 200 R C -0.532 175.808 176.300 0.065 0.000 0.998 200 R CA -0.857 55.286 56.100 0.073 0.000 0.895 200 R CB 1.074 31.530 30.300 0.260 0.000 1.195 200 R HN 0.322 nan 8.270 nan 0.000 0.450 201 V N -0.730 119.239 119.914 0.092 0.000 3.126 201 V HA 0.653 4.680 4.120 -0.155 0.000 0.314 201 V C -1.335 174.941 176.094 0.302 0.000 1.138 201 V CA -1.074 61.332 62.300 0.177 0.000 1.034 201 V CB 1.934 33.862 31.823 0.174 0.000 1.075 201 V HN 0.789 nan 8.190 nan 0.000 0.442 202 Y N 0.380 120.808 120.300 0.213 0.000 2.446 202 Y HA 0.804 5.265 4.550 -0.148 0.000 0.345 202 Y C -0.608 175.439 175.900 0.244 0.000 0.984 202 Y CA -0.702 57.527 58.100 0.214 0.000 1.058 202 Y CB 2.266 40.802 38.460 0.127 0.000 1.220 202 Y HN 0.629 nan 8.280 nan 0.000 0.455 203 V N 7.220 127.175 119.914 0.069 0.000 2.443 203 V HA 0.449 4.476 4.120 -0.155 0.000 0.293 203 V C -0.548 175.658 176.094 0.186 0.000 1.021 203 V CA -0.681 61.719 62.300 0.165 0.000 0.848 203 V CB 1.254 33.080 31.823 0.005 0.000 0.998 203 V HN 0.782 nan 8.190 nan 0.000 0.424 204 M N 2.590 122.377 119.600 0.312 0.000 2.464 204 M HA 0.744 5.131 4.480 -0.155 0.000 0.308 204 M C -0.472 175.940 176.300 0.188 0.000 1.127 204 M CA -0.313 55.172 55.300 0.309 0.000 0.913 204 M CB 2.232 35.070 32.600 0.397 0.000 1.689 204 M HN 0.333 nan 8.290 nan 0.000 0.445 205 S N 1.538 117.332 115.700 0.158 0.000 2.564 205 S HA 0.142 4.519 4.470 -0.155 0.000 0.278 205 S C 1.149 175.818 174.600 0.114 0.000 1.333 205 S CA -0.174 58.092 58.200 0.110 0.000 1.048 205 S CB 1.258 64.513 63.200 0.092 0.000 0.900 205 S HN 0.894 nan 8.310 nan 0.000 0.505 206 S N 1.683 117.436 115.700 0.087 0.000 2.453 206 S HA -0.025 4.352 4.470 -0.155 0.000 0.231 206 S C 0.481 175.125 174.600 0.073 0.000 1.005 206 S CA 0.438 58.685 58.200 0.078 0.000 0.949 206 S CB -0.230 63.007 63.200 0.062 0.000 0.774 206 S HN 0.774 nan 8.310 nan 0.000 0.510 207 E N 1.579 121.821 120.200 0.069 0.000 3.105 207 E HA 0.232 4.489 4.350 -0.155 0.000 0.219 207 E C -1.264 175.380 176.600 0.073 0.000 1.064 207 E CA -0.337 56.099 56.400 0.061 0.000 1.342 207 E CB 0.289 30.015 29.700 0.042 0.000 1.295 207 E HN 0.288 nan 8.360 nan 0.000 0.438 208 D N 1.672 122.135 120.400 0.105 0.000 2.336 208 D HA 0.048 4.595 4.640 -0.155 0.000 0.249 208 D C 0.419 176.775 176.300 0.093 0.000 1.213 208 D CA 0.132 54.214 54.000 0.137 0.000 0.870 208 D CB 0.779 41.706 40.800 0.212 0.000 1.076 208 D HN 0.053 nan 8.370 nan 0.000 0.483 209 K N 2.264 122.693 120.400 0.048 0.000 2.374 209 K HA 0.164 4.391 4.320 -0.155 0.000 0.196 209 K C 1.171 177.761 176.600 -0.017 0.000 1.023 209 K CA -0.078 56.217 56.287 0.013 0.000 1.103 209 K CB 0.818 33.308 32.500 -0.017 0.000 0.848 209 K HN 0.323 nan 8.250 nan 0.000 0.528 210 A N 1.128 123.903 122.820 -0.076 0.000 1.901 210 A HA 0.181 4.408 4.320 -0.155 0.000 0.210 210 A C 0.952 178.554 177.584 0.029 0.000 1.208 210 A CA 0.462 52.422 52.037 -0.128 0.000 0.644 210 A CB 0.251 18.907 19.000 -0.572 0.000 0.863 210 A HN 0.109 nan 8.150 nan 0.000 0.454 211 I N 1.342 121.902 120.570 -0.017 0.000 2.390 211 I HA 0.276 4.353 4.170 -0.155 0.000 0.283 211 I C -2.768 173.481 176.117 0.219 0.000 1.016 211 I CA -2.243 59.146 61.300 0.148 0.000 1.151 211 I CB 1.765 39.782 38.000 0.028 0.000 1.293 211 I HN 0.005 nan 8.210 nan 0.000 0.458 212 P HA -0.046 nan 4.420 nan 0.000 0.265 212 P C 0.967 178.414 177.300 0.243 0.000 1.193 212 P CA -0.059 63.167 63.100 0.210 0.000 0.765 212 P CB 0.633 32.448 31.700 0.191 0.000 0.823 213 C N 3.068 122.472 119.300 0.174 0.000 2.392 213 C HA -0.237 4.130 4.460 -0.155 0.000 0.276 213 C C 1.753 176.832 174.990 0.149 0.000 1.212 213 C CA 2.044 61.150 59.018 0.146 0.000 1.791 213 C CB -1.757 26.047 27.740 0.106 0.000 2.063 213 C HN 0.627 nan 8.230 nan 0.000 0.481 214 D N -0.902 119.602 120.400 0.173 0.000 2.194 214 D HA -0.001 4.545 4.640 -0.155 0.000 0.204 214 D C 1.785 178.236 176.300 0.252 0.000 0.964 214 D CA 0.901 55.004 54.000 0.170 0.000 0.846 214 D CB -0.444 40.441 40.800 0.142 0.000 0.962 214 D HN 0.592 nan 8.370 nan 0.000 0.490 215 F N 1.173 121.225 119.950 0.171 0.000 2.146 215 F HA -0.008 4.424 4.527 -0.157 0.000 0.298 215 F C 1.837 177.821 175.800 0.306 0.000 1.096 215 F CA 0.999 59.158 58.000 0.265 0.000 1.275 215 F CB -0.101 39.070 39.000 0.285 0.000 1.008 215 F HN -0.124 nan 8.300 nan 0.000 0.480 216 I N 0.115 120.846 120.570 0.269 0.000 2.264 216 I HA -0.316 3.761 4.170 -0.155 0.000 0.248 216 I C 2.377 178.416 176.117 -0.131 0.000 1.111 216 I CA 1.099 62.422 61.300 0.040 0.000 1.382 216 I CB -0.392 37.638 38.000 0.049 0.000 1.060 216 I HN 0.098 nan 8.210 nan 0.000 0.418 217 R N -0.369 120.115 120.500 -0.027 0.000 2.090 217 R HA -0.189 4.058 4.340 -0.155 0.000 0.228 217 R C 1.938 178.221 176.300 -0.027 0.000 1.110 217 R CA 1.218 57.286 56.100 -0.052 0.000 0.973 217 R CB -0.812 29.495 30.300 0.011 0.000 0.869 217 R HN 0.510 nan 8.270 nan 0.000 0.440 218 W N 1.602 122.814 121.300 -0.146 0.000 2.363 218 W HA -0.114 4.452 4.660 -0.157 0.000 0.296 218 W C 1.945 178.347 176.519 -0.195 0.000 1.212 218 W CA 1.258 58.510 57.345 -0.156 0.000 1.260 218 W CB -0.218 29.136 29.460 -0.177 0.000 1.131 218 W HN -0.075 nan 8.180 nan 0.000 0.530 219 M N 0.028 119.392 119.600 -0.393 0.000 2.067 219 M HA -0.212 4.175 4.480 -0.155 0.000 0.260 219 M C 2.094 178.147 176.300 -0.411 0.000 1.069 219 M CA 2.074 57.032 55.300 -0.571 0.000 1.117 219 M CB -0.675 31.751 32.600 -0.289 0.000 1.334 219 M HN -0.006 nan 8.290 nan 0.000 0.407 220 I N -0.172 120.202 120.570 -0.328 0.000 2.286 220 I HA -0.291 3.786 4.170 -0.155 0.000 0.248 220 I C 2.129 178.114 176.117 -0.221 0.000 1.115 220 I CA 1.113 62.255 61.300 -0.264 0.000 1.392 220 I CB -0.603 37.219 38.000 -0.298 0.000 1.065 220 I HN 0.312 nan 8.210 nan 0.000 0.418 221 D N 1.384 121.645 120.400 -0.231 0.000 2.104 221 D HA -0.256 4.291 4.640 -0.155 0.000 0.194 221 D C 1.884 178.050 176.300 -0.224 0.000 0.994 221 D CA 1.546 55.433 54.000 -0.188 0.000 0.830 221 D CB -0.284 40.432 40.800 -0.140 0.000 0.959 221 D HN 0.116 nan 8.370 nan 0.000 0.452 222 N N -1.452 117.009 118.700 -0.398 0.000 2.443 222 N HA -0.103 4.544 4.740 -0.155 0.000 0.184 222 N C -0.591 174.880 175.510 -0.066 0.000 1.037 222 N CA 0.490 53.316 53.050 -0.374 0.000 0.896 222 N CB -0.028 37.950 38.487 -0.848 0.000 0.959 222 N HN 0.153 nan 8.380 nan 0.000 0.442 223 F N 0.260 120.046 119.950 -0.274 0.000 3.482 223 F HA 0.318 4.750 4.527 -0.157 0.000 0.383 223 F C -1.218 174.468 175.800 -0.191 0.000 1.242 223 F CA -1.041 56.838 58.000 -0.201 0.000 1.339 223 F CB -0.104 38.782 39.000 -0.189 0.000 1.855 223 F HN -0.225 nan 8.300 nan 0.000 0.731 224 N N 2.900 121.358 118.700 -0.404 0.000 2.416 224 N HA 0.427 5.074 4.740 -0.155 0.000 0.246 224 N C -0.386 174.922 175.510 -0.337 0.000 1.260 224 N CA 0.380 53.242 53.050 -0.314 0.000 0.897 224 N CB 1.625 39.966 38.487 -0.243 0.000 1.110 224 N HN 0.379 nan 8.380 nan 0.000 0.439 225 V N -2.219 117.588 119.914 -0.178 0.000 3.046 225 V HA 0.452 4.479 4.120 -0.155 0.000 0.316 225 V C 1.021 177.089 176.094 -0.044 0.000 1.104 225 V CA -0.751 61.495 62.300 -0.089 0.000 1.006 225 V CB 1.632 33.473 31.823 0.030 0.000 1.058 225 V HN 0.597 nan 8.190 nan 0.000 0.440 226 S N 0.502 116.213 115.700 0.018 0.000 2.355 226 S HA 0.086 4.463 4.470 -0.155 0.000 0.222 226 S C 0.654 175.290 174.600 0.059 0.000 1.031 226 S CA 1.097 59.336 58.200 0.064 0.000 0.993 226 S CB -0.275 63.042 63.200 0.196 0.000 0.859 226 S HN 0.765 nan 8.310 nan 0.000 0.453 227 K N 0.357 120.812 120.400 0.091 0.000 2.482 227 K HA 0.612 4.839 4.320 -0.155 0.000 0.257 227 K C -1.732 174.870 176.600 0.004 0.000 0.969 227 K CA -0.508 55.763 56.287 -0.025 0.000 0.842 227 K CB 2.743 35.168 32.500 -0.125 0.000 1.359 227 K HN -0.129 nan 8.250 nan 0.000 0.441 228 V N 2.998 122.848 119.914 -0.108 0.000 2.409 228 V HA 0.310 4.337 4.120 -0.155 0.000 0.290 228 V C -1.312 174.746 176.094 -0.061 0.000 1.017 228 V CA -0.894 61.428 62.300 0.035 0.000 0.841 228 V CB 0.534 32.374 31.823 0.029 0.000 1.003 228 V HN 0.576 nan 8.190 nan 0.000 0.426 229 Y N 2.264 122.633 120.300 0.115 0.000 2.310 229 Y HA 0.596 5.056 4.550 -0.150 0.000 0.326 229 Y C 0.467 176.425 175.900 0.096 0.000 1.151 229 Y CA -0.664 57.486 58.100 0.083 0.000 1.195 229 Y CB 1.179 39.673 38.460 0.056 0.000 1.210 229 Y HN 0.612 nan 8.280 nan 0.000 0.483 230 E N 2.556 122.882 120.200 0.210 0.000 2.222 230 E HA 0.559 4.816 4.350 -0.155 0.000 0.267 230 E C -1.548 175.128 176.600 0.126 0.000 0.884 230 E CA -0.610 55.883 56.400 0.154 0.000 0.764 230 E CB 1.118 30.881 29.700 0.105 0.000 1.169 230 E HN 0.600 nan 8.360 nan 0.000 0.413 231 I N 3.618 124.250 120.570 0.104 0.000 2.328 231 I HA 0.155 4.232 4.170 -0.155 0.000 0.287 231 I C -0.444 175.709 176.117 0.059 0.000 1.012 231 I CA -0.710 60.632 61.300 0.071 0.000 1.195 231 I CB 1.325 39.352 38.000 0.046 0.000 1.350 231 I HN 0.558 nan 8.210 nan 0.000 0.464 232 D N 5.217 125.648 120.400 0.052 0.000 2.371 232 D HA 0.337 4.884 4.640 -0.155 0.000 0.256 232 D C 1.105 177.426 176.300 0.036 0.000 1.193 232 D CA 1.273 55.299 54.000 0.045 0.000 0.881 232 D CB 0.651 41.476 40.800 0.041 0.000 1.143 232 D HN 0.812 nan 8.370 nan 0.000 0.473 233 G N 2.609 111.431 108.800 0.036 0.000 2.175 233 G HA2 -0.170 3.697 3.960 -0.155 0.000 0.244 233 G HA3 -0.170 3.697 3.960 -0.155 0.000 0.244 233 G C 0.651 175.565 174.900 0.024 0.000 0.982 233 G CA -0.107 45.010 45.100 0.028 0.000 0.641 233 G HN 0.865 nan 8.290 nan 0.000 0.527 234 G N 0.638 109.454 108.800 0.026 0.000 2.442 234 G HA2 0.525 4.392 3.960 -0.155 0.000 0.249 234 G HA3 0.525 4.392 3.960 -0.155 0.000 0.249 234 G C 0.314 175.229 174.900 0.024 0.000 1.263 234 G CA 0.638 45.745 45.100 0.012 0.000 0.846 234 G HN 0.624 nan 8.290 nan 0.000 0.555 235 D N -0.404 120.001 120.400 0.007 0.000 2.507 235 D HA 0.101 4.648 4.640 -0.155 0.000 0.280 235 D C 1.280 177.614 176.300 0.056 0.000 1.219 235 D CA -0.620 53.397 54.000 0.029 0.000 1.085 235 D CB 0.097 40.900 40.800 0.005 0.000 1.134 235 D HN 0.363 nan 8.370 nan 0.000 0.583 236 H N -1.003 118.051 119.070 -0.027 0.000 2.353 236 H HA 0.007 4.477 4.556 -0.144 0.000 0.300 236 H C 0.662 176.012 175.328 0.037 0.000 1.090 236 H CA 1.412 57.486 56.048 0.043 0.000 1.327 236 H CB 0.015 29.793 29.762 0.027 0.000 1.383 236 H HN 0.120 nan 8.280 nan 0.000 0.508 237 M N 1.392 120.879 119.600 -0.189 0.000 3.690 237 M HA 0.038 4.425 4.480 -0.155 0.000 0.209 237 M C 1.455 177.528 176.300 -0.379 0.000 1.403 237 M CA 0.015 55.056 55.300 -0.432 0.000 1.621 237 M CB -0.253 32.002 32.600 -0.574 0.000 1.056 237 M HN 0.200 nan 8.290 nan 0.000 0.593 238 V N 3.196 122.879 119.914 -0.385 0.000 2.913 238 V HA -0.172 3.855 4.120 -0.155 0.000 0.260 238 V C 2.163 178.104 176.094 -0.255 0.000 1.098 238 V CA 1.307 63.461 62.300 -0.243 0.000 1.121 238 V CB -0.222 31.498 31.823 -0.171 0.000 0.714 238 V HN 0.729 nan 8.190 nan 0.000 0.487 239 M N -1.734 117.625 119.600 -0.402 0.000 2.619 239 M HA 0.079 4.466 4.480 -0.155 0.000 0.251 239 M C 1.397 177.546 176.300 -0.253 0.000 1.106 239 M CA 1.666 56.782 55.300 -0.306 0.000 1.086 239 M CB -0.718 31.627 32.600 -0.425 0.000 1.465 239 M HN 0.353 nan 8.290 nan 0.000 0.506 240 L N 0.194 121.282 121.223 -0.226 0.000 2.547 240 L HA 0.100 4.347 4.340 -0.155 0.000 0.218 240 L C 2.600 179.442 176.870 -0.048 0.000 1.048 240 L CA 0.757 55.535 54.840 -0.104 0.000 0.859 240 L CB -0.234 41.837 42.059 0.021 0.000 1.128 240 L HN 0.370 nan 8.230 nan 0.000 0.483 241 S N -0.726 114.937 115.700 -0.062 0.000 2.371 241 S HA 0.054 4.431 4.470 -0.155 0.000 0.221 241 S C 1.077 175.658 174.600 -0.032 0.000 1.036 241 S CA 0.419 58.605 58.200 -0.024 0.000 0.965 241 S CB 0.020 63.208 63.200 -0.020 0.000 0.845 241 S HN 0.098 nan 8.310 nan 0.000 0.475 242 K N 1.798 122.166 120.400 -0.053 0.000 3.022 242 K HA 0.363 4.590 4.320 -0.155 0.000 0.178 242 K C -2.567 174.006 176.600 -0.045 0.000 1.089 242 K CA -1.931 54.335 56.287 -0.036 0.000 0.916 242 K CB 1.218 33.705 32.500 -0.020 0.000 1.159 242 K HN 0.224 nan 8.250 nan 0.000 0.592 243 P HA -0.173 nan 4.420 nan 0.000 0.217 243 P C 1.477 178.772 177.300 -0.008 0.000 1.150 243 P CA 1.101 64.164 63.100 -0.062 0.000 0.832 243 P CB 0.532 32.170 31.700 -0.103 0.000 0.787 244 Q N 0.231 120.027 119.800 -0.006 0.000 2.083 244 Q HA -0.132 4.115 4.340 -0.155 0.000 0.198 244 Q C 1.911 177.974 176.000 0.106 0.000 0.969 244 Q CA 1.802 57.627 55.803 0.036 0.000 0.838 244 Q CB -0.557 28.180 28.738 -0.002 0.000 0.900 244 Q HN -0.041 nan 8.270 nan 0.000 0.436 245 K N -0.185 120.247 120.400 0.054 0.000 2.097 245 K HA -0.071 4.156 4.320 -0.155 0.000 0.205 245 K C 1.730 178.346 176.600 0.026 0.000 1.050 245 K CA 0.852 57.167 56.287 0.048 0.000 0.938 245 K CB -0.481 32.037 32.500 0.030 0.000 0.718 245 K HN 0.202 nan 8.250 nan 0.000 0.442 246 L N 0.237 121.464 121.223 0.007 0.000 2.042 246 L HA -0.113 4.134 4.340 -0.155 0.000 0.210 246 L C 1.924 178.763 176.870 -0.051 0.000 1.076 246 L CA 1.609 56.429 54.840 -0.034 0.000 0.749 246 L CB -0.660 41.373 42.059 -0.043 0.000 0.893 246 L HN 0.226 nan 8.230 nan 0.000 0.432 247 F N 0.342 120.214 119.950 -0.129 0.000 2.134 247 F HA -0.204 4.224 4.527 -0.165 0.000 0.299 247 F C 2.078 177.801 175.800 -0.127 0.000 1.097 247 F CA 1.877 59.781 58.000 -0.160 0.000 1.264 247 F CB -0.360 38.565 39.000 -0.125 0.000 1.001 247 F HN 0.194 nan 8.300 nan 0.000 0.479 248 D N -0.114 120.262 120.400 -0.039 0.000 2.117 248 D HA -0.157 4.390 4.640 -0.155 0.000 0.197 248 D C 2.510 178.691 176.300 -0.199 0.000 0.987 248 D CA 1.596 55.533 54.000 -0.104 0.000 0.829 248 D CB -0.561 40.269 40.800 0.050 0.000 0.961 248 D HN 0.272 nan 8.370 nan 0.000 0.460 249 S N 0.335 115.931 115.700 -0.174 0.000 2.353 249 S HA -0.088 4.289 4.470 -0.155 0.000 0.222 249 S C 2.194 176.536 174.600 -0.431 0.000 1.035 249 S CA 0.642 58.685 58.200 -0.263 0.000 1.025 249 S CB -0.291 62.786 63.200 -0.204 0.000 0.902 249 S HN 0.235 nan 8.310 nan 0.000 0.440 250 L N 0.706 121.693 121.223 -0.393 0.000 2.131 250 L HA -0.068 4.179 4.340 -0.155 0.000 0.210 250 L C 2.619 179.285 176.870 -0.340 0.000 1.092 250 L CA 0.922 55.546 54.840 -0.360 0.000 0.759 250 L CB -0.484 41.329 42.059 -0.410 0.000 0.903 250 L HN 0.296 nan 8.230 nan 0.000 0.435 251 S N -0.462 114.936 115.700 -0.503 0.000 2.383 251 S HA -0.098 4.279 4.470 -0.155 0.000 0.227 251 S C 2.130 176.625 174.600 -0.174 0.000 1.026 251 S CA 1.098 59.051 58.200 -0.411 0.000 0.981 251 S CB -0.000 62.820 63.200 -0.633 0.000 0.818 251 S HN 0.450 nan 8.310 nan 0.000 0.472 252 A N 1.352 124.073 122.820 -0.166 0.000 1.898 252 A HA 0.022 4.249 4.320 -0.155 0.000 0.216 252 A C 2.041 179.627 177.584 0.004 0.000 1.181 252 A CA 1.282 53.301 52.037 -0.030 0.000 0.620 252 A CB -0.713 18.323 19.000 0.060 0.000 0.819 252 A HN 0.587 nan 8.150 nan 0.000 0.442 253 I N -0.149 120.318 120.570 -0.171 0.000 2.163 253 I HA -0.316 3.761 4.170 -0.155 0.000 0.243 253 I C 2.983 179.122 176.117 0.036 0.000 1.085 253 I CA 1.143 62.400 61.300 -0.070 0.000 1.347 253 I CB -0.344 37.453 38.000 -0.339 0.000 1.044 253 I HN 0.366 nan 8.210 nan 0.000 0.408 254 A N -0.027 122.723 122.820 -0.116 0.000 1.940 254 A HA -0.223 4.004 4.320 -0.155 0.000 0.219 254 A C 2.382 179.941 177.584 -0.042 0.000 1.176 254 A CA 2.509 54.383 52.037 -0.273 0.000 0.631 254 A CB -1.038 17.863 19.000 -0.164 0.000 0.814 254 A HN 0.383 nan 8.150 nan 0.000 0.446 255 T N 0.015 114.606 114.554 0.062 0.000 2.737 255 T HA -0.106 4.151 4.350 -0.155 0.000 0.265 255 T C 1.520 176.248 174.700 0.046 0.000 1.038 255 T CA 1.518 63.672 62.100 0.089 0.000 1.144 255 T CB -0.412 68.500 68.868 0.073 0.000 0.866 255 T HN 0.473 nan 8.240 nan 0.000 0.434 256 D N 0.222 120.651 120.400 0.048 0.000 2.178 256 D HA -0.055 4.492 4.640 -0.155 0.000 0.201 256 D C 0.038 176.076 176.300 -0.436 0.000 0.980 256 D CA 1.079 54.985 54.000 -0.156 0.000 0.842 256 D CB -0.118 40.619 40.800 -0.106 0.000 0.948 256 D HN 0.497 nan 8.370 nan 0.000 0.472 257 Y N 0.099 120.371 120.300 -0.046 0.000 2.635 257 Y HA 0.353 4.812 4.550 -0.152 0.000 0.373 257 Y C 0.498 176.366 175.900 -0.053 0.000 1.000 257 Y CA -0.613 57.448 58.100 -0.065 0.000 1.219 257 Y CB 0.050 38.446 38.460 -0.107 0.000 1.294 257 Y HN -0.168 nan 8.280 nan 0.000 0.612 258 M N 0.000 119.652 119.600 0.086 0.000 2.572 258 M HA 0.000 4.387 4.480 -0.155 0.000 0.227 258 M CA 0.000 55.408 55.300 0.179 0.000 0.988 258 M CB 0.000 32.709 32.600 0.182 0.000 1.302 258 M HN 0.000 nan 8.290 nan 0.000 0.411