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 1iuw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTQVAIIGA GPSGLLLGQL LHKAGIDNVI LERQTPDYVL GRIRAGVLEQ DATA SEQUENCE GMVDLLREAG VDRRMARDGL VHEGVEIAFA GQRRRIDLKR LSGGKTVTVY DATA SEQUENCE GQTEVTRDLM EAREACGATT VYQAAEVRLH DLQGERPYVT FERDGERLRL DATA SEQUENCE DCDYIAGCDG FHGISRQSIP AERLKVFERV YPFGWLGLLA DTPPVSHELI DATA SEQUENCE YANHPRGFAL CSQRSATRSR YYVQVPLSEK VEDWSDERFW TELKARLPSE DATA SEQUENCE VAEKLVTGPS LEKSIAPLRS FVVEPMQHGR LFLAGDAAHI VPPTGAKGLN DATA SEQUENCE LAASDVSTLY RLLLKAYREG RGELLERYSA ICLRRIWKAE RFSWWMTSVL DATA SEQUENCE HRFPDTDAFS QRIQQTELEY YLGSEAGLAT IAENYVGLPY EEIE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.063 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.659 32.600 0.098 0.000 1.302 2 K N 2.226 122.660 120.400 0.057 0.000 2.502 2 K HA 0.850 5.170 4.320 0.000 0.000 0.257 2 K C -1.801 174.832 176.600 0.054 0.000 0.938 2 K CA -0.300 56.021 56.287 0.056 0.000 0.819 2 K CB 2.850 35.373 32.500 0.037 0.000 1.333 2 K HN 0.743 nan 8.250 nan 0.000 0.434 3 T N 0.436 115.025 114.554 0.059 0.000 0.000 3 T HA 0.217 4.567 4.350 0.000 0.000 0.000 3 T C -0.224 174.513 174.700 0.060 0.000 0.000 3 T CA -0.327 61.803 62.100 0.051 0.000 0.000 3 T CB 1.836 70.734 68.868 0.051 0.000 0.000 3 T HN 0.699 nan 8.240 nan 0.000 0.000 4 Q N -0.302 119.527 119.800 0.048 0.000 2.178 4 Q HA 0.321 4.662 4.340 0.000 0.000 0.195 4 Q C -0.123 175.983 176.000 0.176 0.000 0.960 4 Q CA 0.702 56.558 55.803 0.089 0.000 0.843 4 Q CB 0.471 29.157 28.738 -0.086 0.000 0.927 4 Q HN 0.364 nan 8.270 nan 0.000 0.487 5 V N 1.158 121.151 119.914 0.131 0.000 2.407 5 V HA 0.518 4.638 4.120 0.000 0.000 0.291 5 V C -0.788 175.369 176.094 0.106 0.000 1.018 5 V CA -0.787 61.618 62.300 0.175 0.000 0.842 5 V CB 1.299 33.224 31.823 0.170 0.000 0.996 5 V HN 0.211 nan 8.190 nan 0.000 0.426 6 A N 6.714 129.599 122.820 0.109 0.000 2.289 6 A HA 0.817 5.137 4.320 0.000 0.000 0.298 6 A C -0.441 177.168 177.584 0.042 0.000 1.208 6 A CA -0.294 51.776 52.037 0.056 0.000 0.845 6 A CB 0.176 19.213 19.000 0.061 0.000 1.125 6 A HN 0.789 nan 8.150 nan 0.000 0.517 7 I N 3.997 124.565 120.570 -0.004 0.000 2.389 7 I HA 0.262 4.432 4.170 0.000 0.000 0.288 7 I C -0.715 175.369 176.117 -0.054 0.000 0.999 7 I CA -0.600 60.692 61.300 -0.013 0.000 1.129 7 I CB 1.545 39.533 38.000 -0.019 0.000 1.288 7 I HN 0.408 nan 8.210 nan 0.000 0.444 8 I N 5.421 125.967 120.570 -0.039 0.000 2.297 8 I HA 0.551 4.721 4.170 0.000 0.000 0.291 8 I C 0.655 176.741 176.117 -0.052 0.000 1.033 8 I CA -0.304 60.958 61.300 -0.062 0.000 1.253 8 I CB 0.133 38.105 38.000 -0.046 0.000 1.396 8 I HN 0.828 nan 8.210 nan 0.000 0.476 9 G N 4.686 113.441 108.800 -0.075 0.000 3.363 9 G HA2 0.183 4.143 3.960 0.000 0.000 0.685 9 G HA3 0.183 4.143 3.960 0.000 0.000 0.685 9 G C -0.319 174.551 174.900 -0.050 0.000 1.199 9 G CA -0.397 44.674 45.100 -0.048 0.000 0.946 9 G HN 0.948 nan 8.290 nan 0.000 0.558 10 A N 1.651 124.446 122.820 -0.042 0.000 3.003 10 A HA 0.780 5.100 4.320 0.000 0.000 0.301 10 A C 1.321 178.937 177.584 0.052 0.000 1.280 10 A CA 1.071 53.095 52.037 -0.022 0.000 0.973 10 A CB -0.215 18.732 19.000 -0.089 0.000 1.110 10 A HN 2.047 nan 8.150 nan 0.000 0.590 11 G N -0.192 108.635 108.800 0.045 0.000 2.531 11 G HA2 0.458 4.418 3.960 0.000 0.000 0.281 11 G HA3 0.458 4.418 3.960 0.000 0.000 0.281 11 G C -1.392 173.536 174.900 0.046 0.000 1.382 11 G CA -1.167 43.968 45.100 0.058 0.000 1.045 11 G HN 0.105 nan 8.290 nan 0.000 0.533 12 P HA -0.108 nan 4.420 nan 0.000 0.215 12 P C 2.225 179.549 177.300 0.040 0.000 1.157 12 P CA 1.901 65.028 63.100 0.045 0.000 0.874 12 P CB 0.095 31.824 31.700 0.048 0.000 0.790 13 S N -0.411 115.313 115.700 0.040 0.000 2.351 13 S HA -0.138 4.332 4.470 0.000 0.000 0.220 13 S C 2.266 176.883 174.600 0.027 0.000 1.035 13 S CA 1.743 59.966 58.200 0.039 0.000 1.031 13 S CB -1.683 61.540 63.200 0.039 0.000 0.928 13 S HN 0.287 nan 8.310 nan 0.000 0.433 14 G N 1.553 110.363 108.800 0.017 0.000 2.440 14 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 14 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 14 G C 1.382 176.279 174.900 -0.005 0.000 1.154 14 G CA 0.771 45.871 45.100 0.001 0.000 0.767 14 G HN 0.416 nan 8.290 nan 0.000 0.552 15 L N -0.473 120.751 121.223 0.002 0.000 2.056 15 L HA 0.002 4.342 4.340 0.000 0.000 0.207 15 L C 2.673 179.541 176.870 -0.004 0.000 1.078 15 L CA 0.392 55.231 54.840 -0.000 0.000 0.749 15 L CB -0.399 41.672 42.059 0.019 0.000 0.901 15 L HN 0.207 nan 8.230 nan 0.000 0.433 16 L N -0.317 120.909 121.223 0.004 0.000 2.017 16 L HA -0.194 4.146 4.340 0.000 0.000 0.208 16 L C 2.298 179.144 176.870 -0.040 0.000 1.073 16 L CA 1.586 56.421 54.840 -0.009 0.000 0.745 16 L CB -0.533 41.534 42.059 0.013 0.000 0.894 16 L HN 0.122 nan 8.230 nan 0.000 0.432 17 L N -0.252 120.961 121.223 -0.018 0.000 2.017 17 L HA -0.019 4.321 4.340 0.000 0.000 0.208 17 L C 2.341 179.195 176.870 -0.028 0.000 1.073 17 L CA 2.152 56.980 54.840 -0.019 0.000 0.745 17 L CB -1.459 40.610 42.059 0.016 0.000 0.894 17 L HN 0.301 nan 8.230 nan 0.000 0.432 18 G N -1.514 107.277 108.800 -0.015 0.000 2.440 18 G HA2 -0.352 3.609 3.960 0.000 0.000 0.218 18 G HA3 -0.352 3.609 3.960 0.000 0.000 0.218 18 G C 1.517 176.417 174.900 0.001 0.000 1.154 18 G CA 0.893 45.990 45.100 -0.005 0.000 0.767 18 G HN 0.460 nan 8.290 nan 0.000 0.552 19 Q N 0.088 119.873 119.800 -0.025 0.000 2.046 19 Q HA 0.088 4.428 4.340 0.000 0.000 0.200 19 Q C 2.570 178.537 176.000 -0.055 0.000 0.975 19 Q CA 1.044 56.836 55.803 -0.018 0.000 0.836 19 Q CB -0.433 28.287 28.738 -0.030 0.000 0.896 19 Q HN 0.508 nan 8.270 nan 0.000 0.428 20 L N -0.455 120.661 121.223 -0.178 0.000 2.046 20 L HA -0.191 4.149 4.340 0.000 0.000 0.208 20 L C 2.287 179.010 176.870 -0.244 0.000 1.077 20 L CA 0.966 55.557 54.840 -0.414 0.000 0.747 20 L CB -0.465 41.057 42.059 -0.896 0.000 0.896 20 L HN 0.269 nan 8.230 nan 0.000 0.432 21 L N -1.230 119.949 121.223 -0.074 0.000 2.056 21 L HA -0.245 4.096 4.340 0.000 0.000 0.207 21 L C 2.671 179.573 176.870 0.053 0.000 1.078 21 L CA 1.241 56.122 54.840 0.069 0.000 0.749 21 L CB -0.666 41.436 42.059 0.071 0.000 0.901 21 L HN 0.307 nan 8.230 nan 0.000 0.433 22 H N 0.614 119.666 119.070 -0.030 0.000 2.319 22 H HA -0.159 4.397 4.556 0.000 0.000 0.299 22 H C 2.233 177.552 175.328 -0.015 0.000 1.092 22 H CA 1.692 57.725 56.048 -0.025 0.000 1.302 22 H CB 0.171 29.918 29.762 -0.026 0.000 1.373 22 H HN 0.048 nan 8.280 nan 0.000 0.497 23 K N -0.349 120.065 120.400 0.023 0.000 2.152 23 K HA -0.067 4.254 4.320 0.000 0.000 0.206 23 K C 1.879 178.461 176.600 -0.030 0.000 1.048 23 K CA 0.956 57.233 56.287 -0.015 0.000 0.933 23 K CB -0.028 32.478 32.500 0.011 0.000 0.721 23 K HN 0.390 nan 8.250 nan 0.000 0.447 24 A N 0.048 122.874 122.820 0.011 0.000 2.251 24 A HA 0.228 4.548 4.320 0.000 0.000 0.209 24 A C 1.226 178.792 177.584 -0.030 0.000 1.187 24 A CA 0.779 52.842 52.037 0.043 0.000 0.823 24 A CB -0.026 19.079 19.000 0.175 0.000 0.846 24 A HN 0.394 nan 8.150 nan 0.000 0.486 25 G N -0.838 107.894 108.800 -0.114 0.000 2.141 25 G HA2 -0.199 3.761 3.960 0.000 0.000 0.242 25 G HA3 -0.199 3.761 3.960 0.000 0.000 0.242 25 G C 0.009 174.814 174.900 -0.158 0.000 0.982 25 G CA 0.187 45.197 45.100 -0.149 0.000 0.662 25 G HN 0.473 nan 8.290 nan 0.000 0.527 26 I N 2.163 122.643 120.570 -0.150 0.000 2.306 26 I HA 0.252 4.422 4.170 0.000 0.000 0.288 26 I C -0.305 175.734 176.117 -0.131 0.000 1.036 26 I CA -0.953 60.211 61.300 -0.227 0.000 1.221 26 I CB 0.826 38.677 38.000 -0.248 0.000 1.385 26 I HN -0.044 nan 8.210 nan 0.000 0.472 27 D N 6.072 126.400 120.400 -0.120 0.000 2.443 27 D HA 0.126 4.767 4.640 0.000 0.000 0.239 27 D C -0.356 175.946 176.300 0.003 0.000 1.136 27 D CA 0.523 54.514 54.000 -0.015 0.000 0.879 27 D CB 0.757 41.550 40.800 -0.012 0.000 1.195 27 D HN 0.667 nan 8.370 nan 0.000 0.443 28 N N -1.384 117.344 118.700 0.047 0.000 2.484 28 N HA 0.532 5.273 4.740 0.000 0.000 0.269 28 N C -1.815 173.705 175.510 0.016 0.000 1.237 28 N CA -0.925 52.146 53.050 0.034 0.000 0.838 28 N CB 1.373 39.882 38.487 0.037 0.000 1.593 28 N HN 0.064 nan 8.380 nan 0.000 0.485 29 V N 1.268 121.180 119.914 -0.003 0.000 2.604 29 V HA 0.510 4.630 4.120 0.000 0.000 0.305 29 V C -0.414 175.631 176.094 -0.083 0.000 1.043 29 V CA -0.671 61.604 62.300 -0.042 0.000 0.888 29 V CB 1.476 33.279 31.823 -0.034 0.000 0.995 29 V HN 0.682 nan 8.190 nan 0.000 0.429 30 I N 5.297 125.789 120.570 -0.131 0.000 2.377 30 I HA 0.460 4.630 4.170 0.000 0.000 0.293 30 I C -0.719 175.238 176.117 -0.267 0.000 0.987 30 I CA -0.483 60.713 61.300 -0.173 0.000 1.185 30 I CB 1.566 39.459 38.000 -0.177 0.000 1.341 30 I HN 0.313 nan 8.210 nan 0.000 0.455 31 L N 5.755 126.815 121.223 -0.272 0.000 2.305 31 L HA 0.505 4.845 4.340 0.000 0.000 0.284 31 L C -0.543 176.166 176.870 -0.268 0.000 1.013 31 L CA -0.542 54.089 54.840 -0.349 0.000 0.819 31 L CB 1.697 43.508 42.059 -0.414 0.000 1.227 31 L HN 0.513 nan 8.230 nan 0.000 0.417 32 E N 2.629 122.658 120.200 -0.284 0.000 2.224 32 E HA 0.267 4.618 4.350 0.000 0.000 0.265 32 E C 0.427 176.984 176.600 -0.071 0.000 0.878 32 E CA -0.590 55.705 56.400 -0.175 0.000 0.759 32 E CB 1.733 31.289 29.700 -0.240 0.000 1.164 32 E HN 0.444 nan 8.360 nan 0.000 0.414 33 R N 2.798 123.273 120.500 -0.042 0.000 2.081 33 R HA -0.056 4.284 4.340 0.000 0.000 0.235 33 R C 0.355 176.644 176.300 -0.018 0.000 1.131 33 R CA 1.193 57.275 56.100 -0.031 0.000 0.960 33 R CB 0.203 30.472 30.300 -0.052 0.000 0.856 33 R HN 0.576 nan 8.270 nan 0.000 0.436 34 Q N 0.163 119.959 119.800 -0.007 0.000 2.173 34 Q HA 0.149 4.489 4.340 0.000 0.000 0.186 34 Q C 0.086 176.175 176.000 0.148 0.000 1.018 34 Q CA 0.052 55.842 55.803 -0.023 0.000 1.064 34 Q CB 0.741 29.395 28.738 -0.140 0.000 1.130 34 Q HN 0.235 nan 8.270 nan 0.000 0.553 35 T N -3.222 111.395 114.554 0.104 0.000 2.943 35 T HA 0.326 4.676 4.350 0.000 0.000 0.284 35 T C -2.045 172.610 174.700 -0.075 0.000 1.015 35 T CA -1.900 60.217 62.100 0.028 0.000 1.042 35 T CB 1.161 70.034 68.868 0.008 0.000 1.055 35 T HN 0.105 nan 8.240 nan 0.000 0.500 36 P HA -0.098 nan 4.420 nan 0.000 0.216 36 P C 1.104 178.322 177.300 -0.136 0.000 1.150 36 P CA 1.059 63.878 63.100 -0.469 0.000 0.843 36 P CB 0.043 31.372 31.700 -0.619 0.000 0.787 37 D N -1.825 118.520 120.400 -0.092 0.000 2.117 37 D HA -0.194 4.446 4.640 0.000 0.000 0.198 37 D C 1.943 178.255 176.300 0.020 0.000 0.982 37 D CA 1.182 55.163 54.000 -0.031 0.000 0.828 37 D CB -0.755 40.031 40.800 -0.023 0.000 0.967 37 D HN 0.222 nan 8.370 nan 0.000 0.464 38 Y N 2.240 122.518 120.300 -0.036 0.000 2.145 38 Y HA -0.228 4.322 4.550 0.000 0.000 0.286 38 Y C 2.357 178.259 175.900 0.004 0.000 1.145 38 Y CA 1.068 59.163 58.100 -0.008 0.000 1.148 38 Y CB -0.371 38.094 38.460 0.007 0.000 0.981 38 Y HN -0.252 nan 8.280 nan 0.000 0.507 39 V N -0.175 119.887 119.914 0.247 0.000 2.332 39 V HA -0.301 3.819 4.120 0.000 0.000 0.248 39 V C 2.234 178.349 176.094 0.035 0.000 1.055 39 V CA 1.562 63.965 62.300 0.172 0.000 1.038 39 V CB -0.815 31.123 31.823 0.192 0.000 0.651 39 V HN 0.336 nan 8.190 nan 0.000 0.450 40 L N 1.070 122.295 121.223 0.002 0.000 2.456 40 L HA 0.040 4.380 4.340 0.000 0.000 0.224 40 L C 2.317 179.143 176.870 -0.073 0.000 1.148 40 L CA 1.825 56.645 54.840 -0.033 0.000 0.825 40 L CB -1.531 40.506 42.059 -0.036 0.000 0.937 40 L HN 0.368 nan 8.230 nan 0.000 0.450 41 G N -1.139 107.586 108.800 -0.125 0.000 2.712 41 G HA2 -0.100 3.860 3.960 0.000 0.000 0.212 41 G HA3 -0.100 3.860 3.960 0.000 0.000 0.212 41 G C 0.906 175.711 174.900 -0.158 0.000 1.142 41 G CA -0.322 44.679 45.100 -0.165 0.000 0.789 41 G HN 0.253 nan 8.290 nan 0.000 0.535 42 R N 0.751 121.170 120.500 -0.135 0.000 2.296 42 R HA 0.225 4.565 4.340 0.000 0.000 0.323 42 R C 0.838 177.107 176.300 -0.050 0.000 1.067 42 R CA -0.639 55.409 56.100 -0.087 0.000 0.946 42 R CB 0.987 31.262 30.300 -0.042 0.000 0.991 42 R HN 0.034 nan 8.270 nan 0.000 0.448 43 I N 2.547 123.092 120.570 -0.041 0.000 2.162 43 I HA -0.165 4.005 4.170 0.000 0.000 0.238 43 I C 1.674 177.795 176.117 0.006 0.000 1.076 43 I CA 1.119 62.401 61.300 -0.029 0.000 1.353 43 I CB -0.756 37.222 38.000 -0.037 0.000 1.063 43 I HN 0.727 nan 8.210 nan 0.000 0.408 44 R N 0.002 120.528 120.500 0.043 0.000 3.682 44 R HA -0.265 4.075 4.340 0.000 0.000 0.519 44 R C 0.806 177.165 176.300 0.099 0.000 0.241 44 R CA 1.378 57.523 56.100 0.076 0.000 1.619 44 R CB -2.006 28.321 30.300 0.045 0.000 0.923 44 R HN 0.437 nan 8.270 nan 0.000 0.598 45 A N 0.372 123.234 122.820 0.070 0.000 2.520 45 A HA 0.374 4.695 4.320 0.000 0.000 0.235 45 A C 1.226 178.849 177.584 0.065 0.000 1.065 45 A CA 0.789 52.872 52.037 0.076 0.000 0.764 45 A CB 0.310 19.345 19.000 0.057 0.000 1.002 45 A HN 0.733 nan 8.150 nan 0.000 0.502 46 G N 0.093 108.946 108.800 0.088 0.000 2.663 46 G HA2 0.397 4.357 3.960 0.000 0.000 0.200 46 G HA3 0.397 4.357 3.960 0.000 0.000 0.200 46 G C -0.181 174.758 174.900 0.065 0.000 1.114 46 G CA 0.389 45.528 45.100 0.065 0.000 0.861 46 G HN 0.716 nan 8.290 nan 0.000 0.702 47 V N 2.575 122.539 119.914 0.084 0.000 2.370 47 V HA 0.553 4.673 4.120 0.000 0.000 0.283 47 V C -0.418 175.714 176.094 0.063 0.000 1.023 47 V CA -0.550 61.796 62.300 0.075 0.000 0.857 47 V CB 1.429 33.324 31.823 0.119 0.000 0.985 47 V HN 0.136 nan 8.190 nan 0.000 0.443 48 L N 4.087 125.349 121.223 0.065 0.000 2.334 48 L HA 0.613 4.953 4.340 0.000 0.000 0.276 48 L C 0.248 177.150 176.870 0.053 0.000 1.014 48 L CA -0.659 54.221 54.840 0.067 0.000 0.815 48 L CB 2.048 44.162 42.059 0.092 0.000 1.268 48 L HN 0.573 nan 8.230 nan 0.000 0.428 49 E N 0.581 120.811 120.200 0.051 0.000 2.345 49 E HA 0.024 4.374 4.350 0.000 0.000 0.259 49 E C 0.114 176.740 176.600 0.043 0.000 1.117 49 E CA -0.388 56.040 56.400 0.046 0.000 0.913 49 E CB 1.136 30.874 29.700 0.063 0.000 1.057 49 E HN 0.427 nan 8.360 nan 0.000 0.432 50 Q N 1.057 120.871 119.800 0.024 0.000 2.167 50 Q HA -0.088 4.253 4.340 0.000 0.000 0.202 50 Q C 1.773 177.746 176.000 -0.045 0.000 0.970 50 Q CA 2.010 57.810 55.803 -0.005 0.000 0.855 50 Q CB -0.481 28.248 28.738 -0.014 0.000 0.911 50 Q HN 0.767 nan 8.270 nan 0.000 0.438 51 G N 0.396 109.157 108.800 -0.065 0.000 2.422 51 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 51 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 51 G C 1.430 176.309 174.900 -0.035 0.000 1.146 51 G CA 1.037 46.004 45.100 -0.223 0.000 0.769 51 G HN 0.493 nan 8.290 nan 0.000 0.547 52 M N 0.383 120.038 119.600 0.091 0.000 2.156 52 M HA 0.083 4.563 4.480 0.000 0.000 0.264 52 M C 2.375 178.708 176.300 0.056 0.000 1.067 52 M CA 1.230 56.598 55.300 0.113 0.000 1.131 52 M CB -0.174 32.496 32.600 0.116 0.000 1.368 52 M HN -0.027 nan 8.290 nan 0.000 0.416 53 V N 1.106 121.037 119.914 0.028 0.000 2.332 53 V HA -0.287 3.833 4.120 0.000 0.000 0.248 53 V C 1.891 177.977 176.094 -0.013 0.000 1.055 53 V CA 2.224 64.526 62.300 0.004 0.000 1.038 53 V CB -1.045 30.774 31.823 -0.007 0.000 0.651 53 V HN 0.491 nan 8.190 nan 0.000 0.450 54 D N -0.398 119.984 120.400 -0.031 0.000 2.178 54 D HA -0.114 4.526 4.640 0.000 0.000 0.202 54 D C 1.932 178.220 176.300 -0.021 0.000 0.974 54 D CA 0.850 54.825 54.000 -0.041 0.000 0.841 54 D CB -0.180 40.572 40.800 -0.081 0.000 0.953 54 D HN 0.302 nan 8.370 nan 0.000 0.478 55 L N 0.411 121.634 121.223 -0.000 0.000 2.093 55 L HA -0.098 4.242 4.340 0.000 0.000 0.208 55 L C 1.980 178.855 176.870 0.008 0.000 1.085 55 L CA 1.074 55.931 54.840 0.028 0.000 0.755 55 L CB -0.477 41.634 42.059 0.086 0.000 0.904 55 L HN -0.030 nan 8.230 nan 0.000 0.435 56 L N -0.552 120.679 121.223 0.013 0.000 2.093 56 L HA -0.147 4.193 4.340 0.000 0.000 0.208 56 L C 2.717 179.583 176.870 -0.007 0.000 1.085 56 L CA 1.534 56.379 54.840 0.009 0.000 0.755 56 L CB -0.967 41.104 42.059 0.021 0.000 0.904 56 L HN 0.314 nan 8.230 nan 0.000 0.435 57 R N -0.352 120.141 120.500 -0.012 0.000 2.075 57 R HA -0.199 4.141 4.340 0.000 0.000 0.232 57 R C 2.226 178.520 176.300 -0.011 0.000 1.126 57 R CA 1.605 57.696 56.100 -0.016 0.000 0.963 57 R CB -0.108 30.180 30.300 -0.019 0.000 0.858 57 R HN 0.454 nan 8.270 nan 0.000 0.435 58 E N -0.191 120.004 120.200 -0.009 0.000 2.110 58 E HA -0.163 4.187 4.350 0.000 0.000 0.193 58 E C 1.413 177.998 176.600 -0.025 0.000 0.988 58 E CA 1.207 57.604 56.400 -0.005 0.000 0.804 58 E CB -0.071 29.635 29.700 0.010 0.000 0.745 58 E HN 0.474 nan 8.360 nan 0.000 0.458 59 A N 0.038 122.834 122.820 -0.041 0.000 2.235 59 A HA 0.186 4.506 4.320 0.000 0.000 0.208 59 A C 1.680 179.252 177.584 -0.020 0.000 1.172 59 A CA 0.905 52.910 52.037 -0.053 0.000 0.786 59 A CB -0.569 18.396 19.000 -0.059 0.000 0.804 59 A HN 0.475 nan 8.150 nan 0.000 0.479 60 G N -1.617 107.177 108.800 -0.011 0.000 2.198 60 G HA2 -0.195 3.765 3.960 0.000 0.000 0.260 60 G HA3 -0.195 3.765 3.960 0.000 0.000 0.260 60 G C 0.208 175.109 174.900 0.001 0.000 1.025 60 G CA 0.329 45.427 45.100 -0.002 0.000 0.769 60 G HN 0.953 nan 8.290 nan 0.000 0.507 61 V N 1.205 121.119 119.914 0.001 0.000 2.611 61 V HA 0.324 4.444 4.120 0.000 0.000 0.286 61 V C 0.669 176.765 176.094 0.004 0.000 1.118 61 V CA 0.291 62.597 62.300 0.011 0.000 1.334 61 V CB 0.712 32.548 31.823 0.022 0.000 1.555 61 V HN 0.549 nan 8.190 nan 0.000 0.594 62 D N -0.135 120.255 120.400 -0.016 0.000 2.500 62 D HA 0.015 4.655 4.640 0.000 0.000 0.217 62 D C 1.554 177.814 176.300 -0.068 0.000 1.159 62 D CA -0.424 53.546 54.000 -0.050 0.000 0.828 62 D CB 0.375 41.144 40.800 -0.051 0.000 1.039 62 D HN 0.307 nan 8.370 nan 0.000 0.512 63 R N 1.552 122.030 120.500 -0.036 0.000 2.103 63 R HA -0.102 4.238 4.340 0.000 0.000 0.234 63 R C 2.165 178.435 176.300 -0.049 0.000 1.132 63 R CA 1.573 57.654 56.100 -0.032 0.000 0.925 63 R CB 0.028 30.323 30.300 -0.008 0.000 0.842 63 R HN 0.029 nan 8.270 nan 0.000 0.430 64 R N -0.069 120.415 120.500 -0.028 0.000 2.096 64 R HA -0.142 4.198 4.340 0.000 0.000 0.235 64 R C 2.414 178.614 176.300 -0.167 0.000 1.127 64 R CA 1.756 57.848 56.100 -0.014 0.000 0.968 64 R CB -0.348 30.011 30.300 0.098 0.000 0.861 64 R HN 0.413 nan 8.270 nan 0.000 0.440 65 M N 0.363 119.733 119.600 -0.383 0.000 2.132 65 M HA -0.105 4.375 4.480 0.000 0.000 0.263 65 M C 2.184 178.224 176.300 -0.433 0.000 1.065 65 M CA 1.835 56.613 55.300 -0.869 0.000 1.122 65 M CB -0.081 32.031 32.600 -0.815 0.000 1.365 65 M HN 0.203 nan 8.290 nan 0.000 0.411 66 A N 0.320 123.001 122.820 -0.231 0.000 1.972 66 A HA -0.192 4.128 4.320 0.000 0.000 0.219 66 A C 2.177 179.704 177.584 -0.094 0.000 1.169 66 A CA 1.758 53.716 52.037 -0.132 0.000 0.635 66 A CB -0.684 18.265 19.000 -0.084 0.000 0.810 66 A HN 0.637 nan 8.150 nan 0.000 0.446 67 R N -0.697 119.750 120.500 -0.088 0.000 2.057 67 R HA -0.076 4.264 4.340 0.000 0.000 0.224 67 R C 0.918 177.205 176.300 -0.021 0.000 1.136 67 R CA 1.562 57.638 56.100 -0.040 0.000 0.968 67 R CB -0.104 30.185 30.300 -0.019 0.000 0.863 67 R HN 0.372 nan 8.270 nan 0.000 0.433 68 D N -0.266 120.121 120.400 -0.022 0.000 2.327 68 D HA 0.070 4.710 4.640 0.000 0.000 0.205 68 D C 0.546 176.894 176.300 0.080 0.000 0.989 68 D CA 0.532 54.568 54.000 0.059 0.000 0.873 68 D CB -0.055 40.847 40.800 0.170 0.000 0.955 68 D HN 0.312 nan 8.370 nan 0.000 0.515 69 G N 0.749 109.516 108.800 -0.056 0.000 2.554 69 G HA2 0.310 4.270 3.960 0.000 0.000 0.238 69 G HA3 0.310 4.270 3.960 0.000 0.000 0.238 69 G C -0.431 174.503 174.900 0.057 0.000 1.259 69 G CA -0.220 44.883 45.100 0.005 0.000 0.843 69 G HN -0.027 nan 8.290 nan 0.000 0.582 70 L N 1.545 122.831 121.223 0.105 0.000 2.305 70 L HA 0.341 4.681 4.340 0.000 0.000 0.284 70 L C 0.240 177.220 176.870 0.184 0.000 1.013 70 L CA -0.977 53.957 54.840 0.157 0.000 0.819 70 L CB 1.522 43.727 42.059 0.244 0.000 1.227 70 L HN 0.216 nan 8.230 nan 0.000 0.417 71 V N 3.907 123.935 119.914 0.190 0.000 2.461 71 V HA 0.303 4.423 4.120 0.000 0.000 0.275 71 V C 0.136 176.429 176.094 0.332 0.000 1.047 71 V CA -0.531 61.881 62.300 0.187 0.000 0.955 71 V CB 0.594 32.477 31.823 0.099 0.000 0.988 71 V HN 0.609 nan 8.190 nan 0.000 0.471 72 H N 3.522 122.643 119.070 0.085 0.000 2.469 72 H HA 0.366 4.922 4.556 0.000 0.000 0.342 72 H C 0.085 175.466 175.328 0.088 0.000 1.115 72 H CA -0.609 55.495 56.048 0.094 0.000 1.204 72 H CB 2.336 32.175 29.762 0.128 0.000 1.492 72 H HN 0.686 nan 8.280 nan 0.000 0.499 73 E N 1.972 122.255 120.200 0.139 0.000 2.476 73 E HA 0.176 4.526 4.350 0.000 0.000 0.199 73 E C 0.607 177.257 176.600 0.084 0.000 1.021 73 E CA -0.261 56.197 56.400 0.096 0.000 0.907 73 E CB 1.264 30.994 29.700 0.051 0.000 0.974 73 E HN 0.706 nan 8.360 nan 0.000 0.489 74 G N 0.664 109.517 108.800 0.088 0.000 2.649 74 G HA2 0.511 4.472 3.960 0.000 0.000 0.290 74 G HA3 0.511 4.472 3.960 0.000 0.000 0.290 74 G C -1.333 173.612 174.900 0.074 0.000 1.426 74 G CA -0.406 44.730 45.100 0.060 0.000 0.794 74 G HN 0.082 nan 8.290 nan 0.000 0.483 75 V N -2.899 117.034 119.914 0.032 0.000 3.087 75 V HA 0.863 4.983 4.120 0.000 0.000 0.306 75 V C -1.021 175.113 176.094 0.066 0.000 1.187 75 V CA -1.056 61.281 62.300 0.061 0.000 0.999 75 V CB 1.957 33.754 31.823 -0.044 0.000 1.049 75 V HN 0.823 nan 8.190 nan 0.000 0.431 76 E N 2.496 122.769 120.200 0.122 0.000 2.207 76 E HA 0.701 5.052 4.350 0.000 0.000 0.270 76 E C -1.312 175.391 176.600 0.171 0.000 0.927 76 E CA -0.864 55.604 56.400 0.114 0.000 0.799 76 E CB 2.853 32.604 29.700 0.085 0.000 1.172 76 E HN 0.701 nan 8.360 nan 0.000 0.404 77 I N 1.737 122.400 120.570 0.155 0.000 2.447 77 I HA 0.423 4.593 4.170 0.000 0.000 0.287 77 I C -0.695 175.557 176.117 0.226 0.000 1.023 77 I CA -0.705 60.711 61.300 0.193 0.000 1.083 77 I CB 1.816 39.907 38.000 0.153 0.000 1.245 77 I HN 0.464 nan 8.210 nan 0.000 0.434 78 A N 7.239 130.180 122.820 0.203 0.000 2.318 78 A HA 0.931 5.251 4.320 0.000 0.000 0.324 78 A C -0.980 176.764 177.584 0.268 0.000 1.170 78 A CA -0.321 51.812 52.037 0.160 0.000 0.810 78 A CB 0.817 19.855 19.000 0.063 0.000 1.198 78 A HN 0.646 nan 8.150 nan 0.000 0.484 79 F N -0.767 119.191 119.950 0.013 0.000 2.688 79 F HA 0.622 5.149 4.527 0.000 0.000 0.308 79 F C 0.274 176.071 175.800 -0.005 0.000 1.117 79 F CA -0.483 57.518 58.000 0.001 0.000 0.976 79 F CB 1.125 40.123 39.000 -0.003 0.000 1.291 79 F HN 1.785 nan 8.300 nan 0.000 0.439 80 A N 1.697 124.487 122.820 -0.049 0.000 2.596 80 A HA 0.273 4.593 4.320 0.000 0.000 0.300 80 A C 1.666 179.124 177.584 -0.210 0.000 1.495 80 A CA 1.592 53.548 52.037 -0.135 0.000 0.769 80 A CB -2.255 16.686 19.000 -0.097 0.000 1.047 80 A HN 3.054 nan 8.150 nan 0.000 0.436 81 G N -1.679 107.035 108.800 -0.143 0.000 2.198 81 G HA2 -0.038 3.922 3.960 0.000 0.000 0.260 81 G HA3 -0.038 3.922 3.960 0.000 0.000 0.260 81 G C -0.128 174.671 174.900 -0.168 0.000 1.025 81 G CA 1.410 46.438 45.100 -0.119 0.000 0.769 81 G HN 2.498 nan 8.290 nan 0.000 0.507 82 Q N -1.761 117.888 119.800 -0.252 0.000 2.391 82 Q HA 0.730 5.070 4.340 0.000 0.000 0.279 82 Q C -0.761 175.128 176.000 -0.184 0.000 1.028 82 Q CA -1.278 54.382 55.803 -0.239 0.000 0.836 82 Q CB 1.528 30.067 28.738 -0.332 0.000 1.414 82 Q HN 0.292 nan 8.270 nan 0.000 0.397 83 R N 1.301 121.750 120.500 -0.085 0.000 2.445 83 R HA 0.597 4.937 4.340 0.000 0.000 0.308 83 R C -0.802 175.509 176.300 0.019 0.000 0.961 83 R CA -0.952 55.142 56.100 -0.010 0.000 0.862 83 R CB 1.452 31.751 30.300 -0.002 0.000 1.144 83 R HN 0.416 nan 8.270 nan 0.000 0.447 84 R N 2.483 123.031 120.500 0.080 0.000 2.513 84 R HA 0.317 4.657 4.340 0.000 0.000 0.301 84 R C -0.546 175.805 176.300 0.085 0.000 0.968 84 R CA -0.887 55.269 56.100 0.094 0.000 0.872 84 R CB 2.014 32.414 30.300 0.167 0.000 1.177 84 R HN 0.546 nan 8.270 nan 0.000 0.444 85 R N 3.317 123.852 120.500 0.058 0.000 2.297 85 R HA 0.431 4.771 4.340 0.000 0.000 0.308 85 R C -0.413 175.911 176.300 0.041 0.000 1.029 85 R CA -0.406 55.722 56.100 0.047 0.000 0.929 85 R CB 0.692 31.013 30.300 0.035 0.000 1.046 85 R HN 0.567 nan 8.270 nan 0.000 0.461 86 I N 3.867 124.456 120.570 0.031 0.000 2.307 86 I HA 0.079 4.249 4.170 0.000 0.000 0.289 86 I C -0.155 175.972 176.117 0.017 0.000 1.021 86 I CA -0.453 60.859 61.300 0.021 0.000 1.224 86 I CB 1.418 39.419 38.000 0.001 0.000 1.376 86 I HN 0.519 nan 8.210 nan 0.000 0.470 87 D N 7.470 127.883 120.400 0.021 0.000 2.416 87 D HA 0.115 4.755 4.640 0.000 0.000 0.240 87 D C 1.114 177.432 176.300 0.029 0.000 1.250 87 D CA 0.111 54.125 54.000 0.024 0.000 0.967 87 D CB 0.814 41.627 40.800 0.020 0.000 1.059 87 D HN 0.484 nan 8.370 nan 0.000 0.512 88 L N 3.204 124.451 121.223 0.040 0.000 2.012 88 L HA -0.192 4.148 4.340 0.000 0.000 0.210 88 L C 2.529 179.431 176.870 0.054 0.000 1.073 88 L CA 1.149 56.023 54.840 0.058 0.000 0.748 88 L CB -0.319 41.800 42.059 0.099 0.000 0.891 88 L HN 0.344 nan 8.230 nan 0.000 0.431 89 K N -0.043 120.388 120.400 0.052 0.000 2.009 89 K HA -0.220 4.100 4.320 0.000 0.000 0.210 89 K C 2.487 179.104 176.600 0.028 0.000 1.049 89 K CA 1.292 57.604 56.287 0.041 0.000 0.929 89 K CB -0.062 32.462 32.500 0.039 0.000 0.714 89 K HN 0.078 nan 8.250 nan 0.000 0.440 90 R N 0.454 120.968 120.500 0.024 0.000 2.070 90 R HA -0.103 4.237 4.340 0.000 0.000 0.233 90 R C 2.163 178.471 176.300 0.014 0.000 1.137 90 R CA 1.206 57.316 56.100 0.016 0.000 0.945 90 R CB -0.361 29.948 30.300 0.014 0.000 0.845 90 R HN 0.241 nan 8.270 nan 0.000 0.430 91 L N 0.995 122.228 121.223 0.016 0.000 2.217 91 L HA -0.071 4.269 4.340 0.000 0.000 0.211 91 L C 2.199 179.076 176.870 0.011 0.000 1.107 91 L CA 1.723 56.570 54.840 0.012 0.000 0.783 91 L CB -1.026 41.040 42.059 0.013 0.000 0.919 91 L HN 0.280 nan 8.230 nan 0.000 0.442 92 S N -1.570 114.140 115.700 0.017 0.000 2.575 92 S HA 0.248 4.718 4.470 0.000 0.000 0.215 92 S C 1.366 175.972 174.600 0.010 0.000 0.966 92 S CA 0.346 58.554 58.200 0.014 0.000 0.911 92 S CB 0.321 63.536 63.200 0.025 0.000 0.780 92 S HN 0.484 nan 8.310 nan 0.000 0.514 93 G N 0.203 109.009 108.800 0.010 0.000 2.142 93 G HA2 0.189 4.149 3.960 0.000 0.000 0.225 93 G HA3 0.189 4.149 3.960 0.000 0.000 0.225 93 G C 0.935 175.840 174.900 0.009 0.000 1.015 93 G CA 0.161 45.265 45.100 0.007 0.000 0.716 93 G HN 1.817 nan 8.290 nan 0.000 0.508 94 G N -1.465 107.344 108.800 0.015 0.000 2.184 94 G HA2 -0.181 3.779 3.960 0.000 0.000 0.206 94 G HA3 -0.181 3.779 3.960 0.000 0.000 0.206 94 G C 0.388 175.302 174.900 0.022 0.000 0.995 94 G CA 0.688 45.798 45.100 0.017 0.000 0.651 94 G HN 0.917 nan 8.290 nan 0.000 0.511 95 K N 1.062 121.478 120.400 0.027 0.000 2.126 95 K HA 0.620 4.941 4.320 0.000 0.000 0.257 95 K C 0.574 177.210 176.600 0.060 0.000 1.007 95 K CA 0.498 56.805 56.287 0.034 0.000 0.928 95 K CB 1.165 33.681 32.500 0.028 0.000 1.013 95 K HN 0.430 nan 8.250 nan 0.000 0.473 96 T N -3.007 111.589 114.554 0.071 0.000 2.804 96 T HA 0.595 4.945 4.350 0.000 0.000 0.290 96 T C -0.327 174.445 174.700 0.120 0.000 1.099 96 T CA -0.948 61.217 62.100 0.108 0.000 1.011 96 T CB 1.080 70.008 68.868 0.099 0.000 1.291 96 T HN 0.395 nan 8.240 nan 0.000 0.523 97 V N -2.159 117.851 119.914 0.160 0.000 3.046 97 V HA 0.918 5.038 4.120 0.000 0.000 0.316 97 V C -0.666 175.487 176.094 0.097 0.000 1.104 97 V CA -0.765 61.617 62.300 0.137 0.000 1.006 97 V CB 1.647 33.593 31.823 0.204 0.000 1.058 97 V HN 1.101 nan 8.190 nan 0.000 0.440 98 T N 1.859 116.446 114.554 0.055 0.000 2.812 98 T HA 0.574 4.924 4.350 0.000 0.000 0.282 98 T C -0.574 174.130 174.700 0.007 0.000 0.990 98 T CA -0.309 61.808 62.100 0.029 0.000 0.960 98 T CB 1.507 70.397 68.868 0.036 0.000 0.948 98 T HN 0.697 nan 8.240 nan 0.000 0.438 99 V N 4.995 124.870 119.914 -0.064 0.000 2.348 99 V HA 0.439 4.559 4.120 0.000 0.000 0.270 99 V C -1.086 175.090 176.094 0.136 0.000 1.037 99 V CA -0.432 61.841 62.300 -0.044 0.000 0.872 99 V CB 0.065 31.756 31.823 -0.220 0.000 1.002 99 V HN 0.814 nan 8.190 nan 0.000 0.464 100 Y N 3.816 124.107 120.300 -0.015 0.000 2.323 100 Y HA 0.594 5.145 4.550 0.000 0.000 0.322 100 Y C 0.475 176.382 175.900 0.012 0.000 1.133 100 Y CA -0.890 57.213 58.100 0.004 0.000 1.093 100 Y CB 1.434 39.899 38.460 0.009 0.000 1.203 100 Y HN 0.701 nan 8.280 nan 0.000 0.427 101 G N 3.834 112.458 108.800 -0.294 0.000 2.474 101 G HA2 0.005 3.965 3.960 0.000 0.000 0.233 101 G HA3 0.005 3.965 3.960 0.000 0.000 0.233 101 G C 0.598 175.353 174.900 -0.241 0.000 1.278 101 G CA 0.109 45.072 45.100 -0.227 0.000 0.861 101 G HN 0.901 nan 8.290 nan 0.000 0.567 102 Q N 0.413 120.152 119.800 -0.101 0.000 2.167 102 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 102 Q C 2.600 178.550 176.000 -0.082 0.000 0.970 102 Q CA 2.084 57.852 55.803 -0.058 0.000 0.855 102 Q CB -0.234 28.500 28.738 -0.007 0.000 0.911 102 Q HN 0.779 nan 8.270 nan 0.000 0.438 103 T N -1.506 112.986 114.554 -0.103 0.000 2.720 103 T HA -0.171 4.179 4.350 0.000 0.000 0.268 103 T C 1.415 176.042 174.700 -0.122 0.000 1.037 103 T CA 1.409 63.454 62.100 -0.093 0.000 1.144 103 T CB -0.290 68.523 68.868 -0.092 0.000 0.864 103 T HN 0.249 nan 8.240 nan 0.000 0.444 104 E N 0.912 120.968 120.200 -0.239 0.000 2.047 104 E HA 0.010 4.360 4.350 0.000 0.000 0.191 104 E C 2.434 178.942 176.600 -0.153 0.000 0.987 104 E CA 0.713 56.934 56.400 -0.299 0.000 0.799 104 E CB -0.847 28.393 29.700 -0.767 0.000 0.752 104 E HN 0.356 nan 8.360 nan 0.000 0.449 105 V N 0.773 120.599 119.914 -0.147 0.000 2.332 105 V HA -0.289 3.831 4.120 0.000 0.000 0.248 105 V C 2.094 178.222 176.094 0.056 0.000 1.055 105 V CA 2.253 64.603 62.300 0.083 0.000 1.038 105 V CB -0.811 31.073 31.823 0.101 0.000 0.651 105 V HN 0.350 nan 8.190 nan 0.000 0.450 106 T N -0.586 113.977 114.554 0.015 0.000 2.821 106 T HA -0.189 4.161 4.350 0.000 0.000 0.267 106 T C 2.028 176.747 174.700 0.033 0.000 1.046 106 T CA 1.486 63.604 62.100 0.030 0.000 1.139 106 T CB -0.239 68.643 68.868 0.024 0.000 0.871 106 T HN 0.404 nan 8.240 nan 0.000 0.454 107 R N 1.042 121.550 120.500 0.014 0.000 2.081 107 R HA -0.139 4.201 4.340 0.000 0.000 0.235 107 R C 1.736 178.058 176.300 0.038 0.000 1.131 107 R CA 1.785 57.895 56.100 0.017 0.000 0.960 107 R CB -0.268 30.031 30.300 -0.002 0.000 0.856 107 R HN 0.260 nan 8.270 nan 0.000 0.436 108 D N 0.694 121.130 120.400 0.061 0.000 2.117 108 D HA -0.160 4.480 4.640 0.000 0.000 0.197 108 D C 2.023 178.356 176.300 0.055 0.000 0.987 108 D CA 1.119 55.164 54.000 0.075 0.000 0.829 108 D CB -0.211 40.664 40.800 0.125 0.000 0.961 108 D HN 0.265 nan 8.370 nan 0.000 0.460 109 L N -0.138 121.118 121.223 0.053 0.000 2.056 109 L HA -0.103 4.237 4.340 0.000 0.000 0.207 109 L C 2.570 179.461 176.870 0.035 0.000 1.078 109 L CA 0.770 55.633 54.840 0.039 0.000 0.749 109 L CB -0.268 41.814 42.059 0.039 0.000 0.901 109 L HN 0.013 nan 8.230 nan 0.000 0.433 110 M N -0.785 118.843 119.600 0.047 0.000 2.117 110 M HA -0.227 4.253 4.480 0.000 0.000 0.262 110 M C 2.171 178.495 176.300 0.040 0.000 1.065 110 M CA 1.756 57.091 55.300 0.059 0.000 1.114 110 M CB -0.332 32.310 32.600 0.069 0.000 1.361 110 M HN 0.197 nan 8.290 nan 0.000 0.408 111 E N 0.155 120.374 120.200 0.030 0.000 2.072 111 E HA -0.159 4.191 4.350 0.000 0.000 0.191 111 E C 2.109 178.718 176.600 0.015 0.000 0.985 111 E CA 1.221 57.634 56.400 0.022 0.000 0.801 111 E CB -0.145 29.569 29.700 0.023 0.000 0.750 111 E HN 0.513 nan 8.360 nan 0.000 0.452 112 A N 1.532 124.361 122.820 0.015 0.000 1.902 112 A HA -0.215 4.105 4.320 0.000 0.000 0.217 112 A C 2.103 179.678 177.584 -0.015 0.000 1.181 112 A CA 1.567 53.608 52.037 0.006 0.000 0.623 112 A CB -0.446 18.561 19.000 0.011 0.000 0.818 112 A HN 0.075 nan 8.150 nan 0.000 0.443 113 R N -0.341 120.146 120.500 -0.021 0.000 2.075 113 R HA -0.159 4.182 4.340 0.000 0.000 0.232 113 R C 2.233 178.495 176.300 -0.064 0.000 1.126 113 R CA 1.691 57.753 56.100 -0.063 0.000 0.963 113 R CB -0.281 29.992 30.300 -0.044 0.000 0.858 113 R HN 0.731 nan 8.270 nan 0.000 0.435 114 E N -0.110 120.079 120.200 -0.017 0.000 2.051 114 E HA -0.215 4.135 4.350 0.000 0.000 0.192 114 E C 1.780 178.370 176.600 -0.016 0.000 0.991 114 E CA 1.314 57.710 56.400 -0.007 0.000 0.799 114 E CB -0.154 29.555 29.700 0.014 0.000 0.748 114 E HN 0.464 nan 8.360 nan 0.000 0.449 115 A N 0.386 123.199 122.820 -0.011 0.000 1.940 115 A HA -0.210 4.110 4.320 0.000 0.000 0.219 115 A C 2.372 179.951 177.584 -0.008 0.000 1.176 115 A CA 1.544 53.579 52.037 -0.003 0.000 0.631 115 A CB -0.804 18.199 19.000 0.005 0.000 0.814 115 A HN 0.538 nan 8.150 nan 0.000 0.446 116 C N -1.596 117.683 119.300 -0.036 0.000 2.500 116 C HA 0.387 4.847 4.460 0.000 0.000 0.273 116 C C 2.036 176.982 174.990 -0.072 0.000 1.428 116 C CA 0.297 59.291 59.018 -0.040 0.000 1.766 116 C CB -1.180 26.492 27.740 -0.112 0.000 1.817 116 C HN 1.132 nan 8.230 nan 0.000 0.543 117 G N 0.547 109.297 108.800 -0.083 0.000 2.147 117 G HA2 -0.053 3.907 3.960 0.000 0.000 0.244 117 G HA3 -0.053 3.907 3.960 0.000 0.000 0.244 117 G C 0.117 174.955 174.900 -0.102 0.000 1.005 117 G CA 0.287 45.352 45.100 -0.058 0.000 0.713 117 G HN 0.920 nan 8.290 nan 0.000 0.515 118 A N -0.206 122.473 122.820 -0.236 0.000 2.366 118 A HA 0.708 5.028 4.320 0.000 0.000 0.249 118 A C 0.906 178.426 177.584 -0.106 0.000 1.084 118 A CA 0.870 52.762 52.037 -0.242 0.000 0.794 118 A CB 0.361 19.099 19.000 -0.436 0.000 1.034 118 A HN 0.863 nan 8.150 nan 0.000 0.491 119 T N 2.150 116.666 114.554 -0.062 0.000 2.851 119 T HA 0.470 4.821 4.350 0.000 0.000 0.298 119 T C -0.121 174.532 174.700 -0.078 0.000 0.977 119 T CA 0.471 62.545 62.100 -0.044 0.000 1.126 119 T CB 0.250 69.106 68.868 -0.019 0.000 0.916 119 T HN 0.610 nan 8.240 nan 0.000 0.529 120 T N 2.730 117.235 114.554 -0.082 0.000 3.011 120 T HA 0.369 4.720 4.350 0.000 0.000 0.303 120 T C -0.482 174.112 174.700 -0.177 0.000 0.997 120 T CA -0.595 61.397 62.100 -0.180 0.000 1.007 120 T CB 1.203 69.962 68.868 -0.182 0.000 1.017 120 T HN 0.336 nan 8.240 nan 0.000 0.443 121 V N 4.588 124.346 119.914 -0.259 0.000 2.294 121 V HA 0.367 4.488 4.120 0.000 0.000 0.272 121 V C -0.664 175.291 176.094 -0.232 0.000 1.027 121 V CA -0.823 61.377 62.300 -0.166 0.000 0.823 121 V CB -0.418 31.299 31.823 -0.177 0.000 1.030 121 V HN 0.777 nan 8.190 nan 0.000 0.457 122 Y N 2.313 122.601 120.300 -0.020 0.000 2.298 122 Y HA 0.267 4.817 4.550 0.000 0.000 0.329 122 Y C 1.311 177.211 175.900 0.001 0.000 1.293 122 Y CA -0.132 57.960 58.100 -0.014 0.000 1.388 122 Y CB 0.503 38.963 38.460 -0.000 0.000 1.309 122 Y HN 0.627 nan 8.280 nan 0.000 0.544 123 Q N -0.580 119.320 119.800 0.167 0.000 2.475 123 Q HA -0.229 4.111 4.340 0.000 0.000 0.280 123 Q C -0.651 175.401 176.000 0.086 0.000 1.234 123 Q CA 0.330 56.191 55.803 0.097 0.000 0.873 123 Q CB -1.320 27.475 28.738 0.096 0.000 1.256 123 Q HN 0.639 nan 8.270 nan 0.000 0.475 124 A N 0.307 123.154 122.820 0.045 0.000 2.437 124 A HA 0.619 4.940 4.320 0.000 0.000 0.303 124 A C 0.554 178.193 177.584 0.091 0.000 1.324 124 A CA 0.477 52.560 52.037 0.077 0.000 0.983 124 A CB 0.272 19.172 19.000 -0.168 0.000 1.142 124 A HN 0.496 nan 8.150 nan 0.000 0.541 125 A N 2.792 125.696 122.820 0.140 0.000 2.322 125 A HA 0.553 4.873 4.320 0.000 0.000 0.269 125 A C 0.585 178.234 177.584 0.109 0.000 1.094 125 A CA -0.357 51.734 52.037 0.090 0.000 0.807 125 A CB -0.175 18.865 19.000 0.066 0.000 1.047 125 A HN 0.979 nan 8.150 nan 0.000 0.487 126 E N -0.198 120.039 120.200 0.061 0.000 2.197 126 E HA -0.147 4.203 4.350 0.000 0.000 0.184 126 E C -0.577 176.075 176.600 0.087 0.000 1.439 126 E CA 0.312 56.745 56.400 0.056 0.000 0.688 126 E CB -1.460 28.269 29.700 0.047 0.000 1.090 126 E HN 0.416 nan 8.360 nan 0.000 0.341 127 V N 1.750 121.707 119.914 0.072 0.000 2.585 127 V HA 0.054 4.174 4.120 0.000 0.000 0.296 127 V C 0.839 176.946 176.094 0.020 0.000 1.035 127 V CA 0.580 62.927 62.300 0.079 0.000 1.084 127 V CB 0.779 32.610 31.823 0.012 0.000 0.953 127 V HN 0.260 nan 8.190 nan 0.000 0.483 128 R N 4.022 124.534 120.500 0.019 0.000 2.750 128 R HA 0.634 4.974 4.340 0.000 0.000 0.281 128 R C -1.488 174.606 176.300 -0.344 0.000 0.972 128 R CA -0.990 55.018 56.100 -0.154 0.000 0.912 128 R CB 2.001 32.228 30.300 -0.122 0.000 1.187 128 R HN 0.390 nan 8.270 nan 0.000 0.464 129 L N 3.254 124.174 121.223 -0.506 0.000 2.329 129 L HA 0.479 4.819 4.340 0.000 0.000 0.279 129 L C -0.061 176.353 176.870 -0.760 0.000 1.014 129 L CA -0.263 54.297 54.840 -0.466 0.000 0.814 129 L CB 1.114 43.040 42.059 -0.223 0.000 1.257 129 L HN 0.454 nan 8.230 nan 0.000 0.424 130 H N 1.458 120.295 119.070 -0.388 0.000 2.821 130 H HA 0.283 4.839 4.556 0.000 0.000 0.373 130 H C -0.682 174.401 175.328 -0.409 0.000 1.165 130 H CA -0.788 54.944 56.048 -0.527 0.000 1.154 130 H CB 1.685 30.752 29.762 -1.159 0.000 1.765 130 H HN 0.504 nan 8.280 nan 0.000 0.549 131 D N 0.960 121.309 120.400 -0.084 0.000 2.708 131 D HA -0.165 4.475 4.640 0.000 0.000 0.236 131 D C 1.166 177.448 176.300 -0.030 0.000 1.146 131 D CA 0.348 54.346 54.000 -0.003 0.000 0.662 131 D CB -0.966 39.897 40.800 0.105 0.000 1.059 131 D HN 0.474 nan 8.370 nan 0.000 0.428 132 L N -0.478 120.711 121.223 -0.057 0.000 2.187 132 L HA -0.215 4.126 4.340 0.000 0.000 0.213 132 L C 2.112 178.891 176.870 -0.152 0.000 1.100 132 L CA 1.370 56.155 54.840 -0.092 0.000 0.765 132 L CB -0.236 41.787 42.059 -0.060 0.000 0.904 132 L HN 0.343 nan 8.230 nan 0.000 0.437 133 Q N -0.700 119.023 119.800 -0.128 0.000 2.282 133 Q HA 0.166 4.506 4.340 0.000 0.000 0.206 133 Q C 1.005 176.964 176.000 -0.067 0.000 0.878 133 Q CA -0.074 55.645 55.803 -0.139 0.000 0.944 133 Q CB 0.729 29.383 28.738 -0.141 0.000 1.100 133 Q HN 0.431 nan 8.270 nan 0.000 0.509 134 G N 1.499 110.278 108.800 -0.036 0.000 2.588 134 G HA2 0.030 3.990 3.960 0.000 0.000 0.281 134 G HA3 0.030 3.990 3.960 0.000 0.000 0.281 134 G C 0.488 175.374 174.900 -0.024 0.000 1.236 134 G CA -0.327 44.766 45.100 -0.010 0.000 0.969 134 G HN 0.294 nan 8.290 nan 0.000 0.504 135 E N -1.345 118.845 120.200 -0.017 0.000 2.435 135 E HA 0.064 4.414 4.350 0.000 0.000 0.195 135 E C 0.717 177.292 176.600 -0.043 0.000 1.029 135 E CA 0.306 56.684 56.400 -0.038 0.000 0.865 135 E CB 0.261 29.944 29.700 -0.028 0.000 0.833 135 E HN 0.300 nan 8.360 nan 0.000 0.510 136 R N 2.042 122.541 120.500 -0.001 0.000 2.629 136 R HA 0.277 4.617 4.340 0.000 0.000 0.277 136 R C -2.526 173.843 176.300 0.114 0.000 1.637 136 R CA -1.786 54.332 56.100 0.031 0.000 1.663 136 R CB 1.172 31.492 30.300 0.033 0.000 1.228 136 R HN 0.178 nan 8.270 nan 0.000 0.632 137 P HA 0.062 nan 4.420 nan 0.000 0.274 137 P C -1.203 176.246 177.300 0.249 0.000 1.246 137 P CA -0.041 63.129 63.100 0.116 0.000 0.795 137 P CB 0.644 32.358 31.700 0.023 0.000 1.006 138 Y N -2.609 117.750 120.300 0.098 0.000 2.609 138 Y HA 0.662 5.212 4.550 0.000 0.000 0.336 138 Y C -1.649 174.382 175.900 0.217 0.000 1.129 138 Y CA -1.441 56.736 58.100 0.127 0.000 1.040 138 Y CB 0.565 39.080 38.460 0.092 0.000 1.310 138 Y HN 0.088 nan 8.280 nan 0.000 0.460 139 V N 1.958 122.084 119.914 0.353 0.000 2.604 139 V HA 0.754 4.874 4.120 0.000 0.000 0.305 139 V C -0.377 175.988 176.094 0.453 0.000 1.043 139 V CA -0.283 62.192 62.300 0.292 0.000 0.888 139 V CB 1.937 33.871 31.823 0.185 0.000 0.995 139 V HN 1.028 nan 8.190 nan 0.000 0.429 140 T N 1.492 116.315 114.554 0.448 0.000 2.885 140 T HA 0.913 5.263 4.350 0.000 0.000 0.285 140 T C -0.838 174.111 174.700 0.414 0.000 1.019 140 T CA -0.548 61.786 62.100 0.390 0.000 1.010 140 T CB 1.887 70.953 68.868 0.329 0.000 1.022 140 T HN 0.757 nan 8.240 nan 0.000 0.466 141 F N -1.372 118.629 119.950 0.086 0.000 2.745 141 F HA 0.824 5.351 4.527 0.000 0.000 0.316 141 F C -1.195 174.629 175.800 0.040 0.000 1.155 141 F CA -1.393 56.637 58.000 0.049 0.000 0.937 141 F CB 1.177 40.195 39.000 0.031 0.000 1.361 141 F HN 0.593 nan 8.300 nan 0.000 0.472 142 E N 0.904 121.192 120.200 0.147 0.000 2.187 142 E HA 0.509 4.859 4.350 0.000 0.000 0.268 142 E C -1.364 175.305 176.600 0.115 0.000 0.896 142 E CA -1.054 55.361 56.400 0.025 0.000 0.766 142 E CB 2.637 32.358 29.700 0.036 0.000 1.142 142 E HN 0.594 nan 8.360 nan 0.000 0.408 143 R N 2.635 123.159 120.500 0.040 0.000 2.451 143 R HA 0.114 4.455 4.340 0.000 0.000 0.307 143 R C -1.180 175.142 176.300 0.037 0.000 0.965 143 R CA -0.367 55.789 56.100 0.094 0.000 0.865 143 R CB 0.442 30.823 30.300 0.135 0.000 1.174 143 R HN 0.686 nan 8.270 nan 0.000 0.455 144 D N 2.731 123.157 120.400 0.043 0.000 2.701 144 D HA -0.219 4.422 4.640 0.000 0.000 0.235 144 D C 0.719 177.025 176.300 0.009 0.000 1.155 144 D CA 1.416 55.431 54.000 0.025 0.000 0.649 144 D CB -1.300 39.516 40.800 0.025 0.000 1.050 144 D HN 0.992 nan 8.370 nan 0.000 0.425 145 G N -0.753 108.051 108.800 0.006 0.000 2.268 145 G HA2 -0.325 3.636 3.960 0.000 0.000 0.240 145 G HA3 -0.325 3.636 3.960 0.000 0.000 0.240 145 G C 0.025 174.913 174.900 -0.020 0.000 1.010 145 G CA 0.276 45.373 45.100 -0.005 0.000 0.618 145 G HN 1.084 nan 8.290 nan 0.000 0.516 146 E N 0.385 120.564 120.200 -0.035 0.000 2.197 146 E HA 0.702 5.052 4.350 0.000 0.000 0.281 146 E C -0.091 176.445 176.600 -0.107 0.000 0.995 146 E CA -1.105 55.259 56.400 -0.061 0.000 0.808 146 E CB 1.431 31.095 29.700 -0.060 0.000 1.093 146 E HN 0.182 nan 8.360 nan 0.000 0.394 147 R N 3.647 124.082 120.500 -0.108 0.000 2.248 147 R HA 0.274 4.614 4.340 0.000 0.000 0.328 147 R C -0.881 175.280 176.300 -0.232 0.000 1.067 147 R CA -0.072 55.938 56.100 -0.150 0.000 0.924 147 R CB 0.172 30.424 30.300 -0.079 0.000 1.013 147 R HN 0.600 nan 8.270 nan 0.000 0.454 148 L N 3.995 124.946 121.223 -0.453 0.000 2.330 148 L HA 0.621 4.961 4.340 0.000 0.000 0.271 148 L C 0.205 176.840 176.870 -0.392 0.000 1.013 148 L CA -1.104 53.434 54.840 -0.504 0.000 0.816 148 L CB 1.863 43.452 42.059 -0.783 0.000 1.287 148 L HN 0.525 nan 8.230 nan 0.000 0.435 149 R N 2.063 122.473 120.500 -0.149 0.000 2.562 149 R HA 0.669 5.009 4.340 0.000 0.000 0.298 149 R C -1.715 174.668 176.300 0.139 0.000 0.961 149 R CA -0.717 55.407 56.100 0.040 0.000 0.881 149 R CB 1.826 32.111 30.300 -0.026 0.000 1.159 149 R HN 0.500 nan 8.270 nan 0.000 0.450 150 L N 3.914 125.305 121.223 0.280 0.000 2.343 150 L HA 0.446 4.786 4.340 0.000 0.000 0.278 150 L C -1.281 175.721 176.870 0.220 0.000 0.996 150 L CA -0.274 54.719 54.840 0.254 0.000 0.831 150 L CB 1.774 44.023 42.059 0.317 0.000 1.232 150 L HN 0.666 nan 8.230 nan 0.000 0.413 151 D N 4.317 124.802 120.400 0.142 0.000 2.225 151 D HA 0.599 5.239 4.640 0.000 0.000 0.249 151 D C -0.521 175.845 176.300 0.111 0.000 1.052 151 D CA 0.171 54.248 54.000 0.129 0.000 0.909 151 D CB 1.709 42.541 40.800 0.053 0.000 1.186 151 D HN 0.832 nan 8.370 nan 0.000 0.431 152 C N -0.300 119.063 119.300 0.105 0.000 3.314 152 C HA 0.397 4.857 4.460 0.000 0.000 0.344 152 C C 0.515 175.520 174.990 0.025 0.000 1.461 152 C CA -0.675 58.391 59.018 0.081 0.000 1.249 152 C CB 1.362 29.165 27.740 0.104 0.000 1.632 152 C HN 0.508 nan 8.230 nan 0.000 0.452 153 D N -0.629 119.764 120.400 -0.012 0.000 2.338 153 D HA 0.214 4.854 4.640 0.000 0.000 0.224 153 D C -0.302 175.710 176.300 -0.480 0.000 0.967 153 D CA 1.645 55.483 54.000 -0.270 0.000 0.896 153 D CB 0.122 40.745 40.800 -0.294 0.000 1.028 153 D HN 0.679 nan 8.370 nan 0.000 0.493 154 Y N -0.654 119.743 120.300 0.161 0.000 2.581 154 Y HA 0.538 5.088 4.550 0.000 0.000 0.345 154 Y C -0.309 175.681 175.900 0.150 0.000 1.036 154 Y CA -0.995 57.214 58.100 0.181 0.000 1.042 154 Y CB 2.047 40.650 38.460 0.237 0.000 1.289 154 Y HN -0.344 nan 8.280 nan 0.000 0.471 155 I N 1.710 122.479 120.570 0.332 0.000 2.466 155 I HA 0.680 4.850 4.170 0.000 0.000 0.289 155 I C -0.852 175.394 176.117 0.214 0.000 1.026 155 I CA -1.047 60.370 61.300 0.194 0.000 1.078 155 I CB 1.949 40.008 38.000 0.098 0.000 1.249 155 I HN 0.709 nan 8.210 nan 0.000 0.429 156 A N 4.397 127.305 122.820 0.147 0.000 2.273 156 A HA 0.703 5.023 4.320 0.000 0.000 0.315 156 A C 0.253 177.879 177.584 0.070 0.000 1.256 156 A CA -0.542 51.568 52.037 0.122 0.000 0.851 156 A CB 0.766 19.809 19.000 0.072 0.000 1.172 156 A HN 0.868 nan 8.150 nan 0.000 0.508 157 G N 0.883 109.725 108.800 0.069 0.000 2.448 157 G HA2 0.410 4.370 3.960 0.000 0.000 0.309 157 G HA3 0.410 4.370 3.960 0.000 0.000 0.309 157 G C 0.063 174.981 174.900 0.031 0.000 1.027 157 G CA -0.148 44.972 45.100 0.034 0.000 1.104 157 G HN 0.761 nan 8.290 nan 0.000 0.428 158 C N 2.840 122.149 119.300 0.015 0.000 2.557 158 C HA 0.199 4.660 4.460 0.000 0.000 0.281 158 C C 0.889 175.880 174.990 0.003 0.000 1.490 158 C CA -0.986 58.039 59.018 0.013 0.000 1.771 158 C CB -0.597 27.152 27.740 0.015 0.000 2.887 158 C HN 0.814 nan 8.230 nan 0.000 0.527 159 D N 0.006 120.403 120.400 -0.005 0.000 2.358 159 D HA 0.346 4.987 4.640 0.000 0.000 0.224 159 D C 1.104 177.406 176.300 0.003 0.000 1.123 159 D CA 0.549 54.545 54.000 -0.006 0.000 0.833 159 D CB -0.155 40.632 40.800 -0.021 0.000 0.946 159 D HN 0.515 nan 8.370 nan 0.000 0.505 160 G N 0.423 109.226 108.800 0.006 0.000 2.796 160 G HA2 -0.346 3.614 3.960 0.000 0.000 0.226 160 G HA3 -0.346 3.614 3.960 0.000 0.000 0.226 160 G C 0.259 175.158 174.900 -0.001 0.000 1.381 160 G CA -0.233 44.881 45.100 0.024 0.000 0.867 160 G HN 0.136 nan 8.290 nan 0.000 0.552 161 F N 0.450 120.292 119.950 -0.180 0.000 2.161 161 F HA -0.026 4.501 4.527 0.000 0.000 0.300 161 F C 2.342 177.884 175.800 -0.430 0.000 1.089 161 F CA 2.679 60.459 58.000 -0.367 0.000 1.282 161 F CB -0.162 38.533 39.000 -0.509 0.000 1.010 161 F HN 0.507 nan 8.300 nan 0.000 0.485 162 H N -0.860 118.108 119.070 -0.170 0.000 2.519 162 H HA 0.305 4.861 4.556 0.000 0.000 0.289 162 H C 1.235 176.463 175.328 -0.165 0.000 1.040 162 H CA -0.002 55.909 56.048 -0.227 0.000 1.165 162 H CB -0.439 29.265 29.762 -0.095 0.000 1.462 162 H HN 0.203 nan 8.280 nan 0.000 0.555 163 G N 0.120 108.875 108.800 -0.075 0.000 2.684 163 G HA2 0.058 4.018 3.960 0.000 0.000 0.255 163 G HA3 0.058 4.018 3.960 0.000 0.000 0.255 163 G C 0.863 175.718 174.900 -0.075 0.000 1.219 163 G CA -0.336 44.731 45.100 -0.055 0.000 0.901 163 G HN 0.327 nan 8.290 nan 0.000 0.548 164 I N 0.247 120.782 120.570 -0.059 0.000 2.716 164 I HA -0.048 4.122 4.170 0.000 0.000 0.259 164 I C 2.841 178.917 176.117 -0.068 0.000 1.172 164 I CA 1.634 62.895 61.300 -0.065 0.000 1.478 164 I CB -0.143 37.822 38.000 -0.058 0.000 1.104 164 I HN 0.529 nan 8.210 nan 0.000 0.439 165 S N 0.679 116.345 115.700 -0.056 0.000 2.359 165 S HA -0.296 4.174 4.470 0.000 0.000 0.224 165 S C 2.336 176.910 174.600 -0.043 0.000 1.035 165 S CA 1.465 59.638 58.200 -0.044 0.000 1.018 165 S CB -0.820 62.368 63.200 -0.021 0.000 0.876 165 S HN 0.550 nan 8.310 nan 0.000 0.448 166 R N 0.689 121.160 120.500 -0.047 0.000 2.148 166 R HA -0.022 4.318 4.340 0.000 0.000 0.227 166 R C 2.098 178.363 176.300 -0.059 0.000 1.103 166 R CA 1.229 57.307 56.100 -0.037 0.000 0.983 166 R CB -0.184 30.100 30.300 -0.026 0.000 0.874 166 R HN 0.400 nan 8.270 nan 0.000 0.451 167 Q N -0.344 119.408 119.800 -0.079 0.000 2.369 167 Q HA 0.012 4.352 4.340 0.000 0.000 0.206 167 Q C 1.603 177.555 176.000 -0.080 0.000 0.963 167 Q CA 1.000 56.754 55.803 -0.081 0.000 0.894 167 Q CB 0.327 29.014 28.738 -0.085 0.000 0.965 167 Q HN 0.227 nan 8.270 nan 0.000 0.475 168 S N 0.054 115.707 115.700 -0.079 0.000 2.562 168 S HA 0.160 4.630 4.470 0.000 0.000 0.221 168 S C 0.878 175.425 174.600 -0.090 0.000 0.975 168 S CA -0.047 58.104 58.200 -0.082 0.000 0.918 168 S CB 0.264 63.414 63.200 -0.084 0.000 0.772 168 S HN 0.257 nan 8.310 nan 0.000 0.531 169 I N 3.004 123.501 120.570 -0.122 0.000 2.342 169 I HA 0.240 4.410 4.170 0.000 0.000 0.291 169 I C -2.551 173.414 176.117 -0.253 0.000 1.010 169 I CA -2.605 58.537 61.300 -0.264 0.000 1.308 169 I CB 0.805 38.669 38.000 -0.227 0.000 1.400 169 I HN -0.188 nan 8.210 nan 0.000 0.488 170 P HA -0.080 nan 4.420 nan 0.000 0.258 170 P C 0.578 177.785 177.300 -0.155 0.000 1.172 170 P CA 0.209 63.197 63.100 -0.186 0.000 0.762 170 P CB 0.761 32.354 31.700 -0.178 0.000 0.764 171 A N 4.586 127.344 122.820 -0.103 0.000 2.042 171 A HA -0.266 4.054 4.320 0.000 0.000 0.222 171 A C 1.746 179.286 177.584 -0.074 0.000 1.167 171 A CA 1.682 53.672 52.037 -0.079 0.000 0.649 171 A CB -0.770 18.196 19.000 -0.058 0.000 0.809 171 A HN 0.617 nan 8.150 nan 0.000 0.457 172 E N -1.208 118.949 120.200 -0.072 0.000 2.347 172 E HA -0.094 4.257 4.350 0.000 0.000 0.196 172 E C 1.694 178.260 176.600 -0.057 0.000 1.008 172 E CA 0.534 56.899 56.400 -0.058 0.000 0.852 172 E CB 0.007 29.680 29.700 -0.045 0.000 0.783 172 E HN 0.417 nan 8.360 nan 0.000 0.505 173 R N 0.002 120.455 120.500 -0.079 0.000 2.300 173 R HA 0.205 4.546 4.340 0.000 0.000 0.199 173 R C 0.242 176.514 176.300 -0.045 0.000 0.920 173 R CA 0.219 56.282 56.100 -0.062 0.000 1.046 173 R CB 0.295 30.537 30.300 -0.097 0.000 0.984 173 R HN 0.025 nan 8.270 nan 0.000 0.493 174 L N 0.380 121.569 121.223 -0.058 0.000 2.325 174 L HA 0.433 4.773 4.340 0.000 0.000 0.278 174 L C -0.152 176.681 176.870 -0.061 0.000 1.023 174 L CA -0.764 54.052 54.840 -0.041 0.000 0.811 174 L CB 1.797 43.830 42.059 -0.043 0.000 1.249 174 L HN -0.106 nan 8.230 nan 0.000 0.431 175 K N 2.254 122.622 120.400 -0.053 0.000 2.358 175 K HA 0.563 4.883 4.320 0.000 0.000 0.260 175 K C -1.351 175.098 176.600 -0.250 0.000 0.956 175 K CA -0.529 55.661 56.287 -0.161 0.000 0.834 175 K CB 1.828 34.287 32.500 -0.068 0.000 1.102 175 K HN 0.318 nan 8.250 nan 0.000 0.431 176 V N 5.150 124.820 119.914 -0.408 0.000 2.483 176 V HA 0.507 4.627 4.120 0.000 0.000 0.295 176 V C -0.838 174.890 176.094 -0.610 0.000 1.035 176 V CA -0.691 61.364 62.300 -0.408 0.000 0.896 176 V CB 1.017 32.709 31.823 -0.218 0.000 0.986 176 V HN 0.565 nan 8.190 nan 0.000 0.447 177 F N 2.616 122.442 119.950 -0.207 0.000 2.518 177 F HA 0.690 5.217 4.527 0.000 0.000 0.323 177 F C 0.033 175.777 175.800 -0.093 0.000 1.129 177 F CA -0.471 57.497 58.000 -0.053 0.000 0.920 177 F CB 1.785 40.877 39.000 0.153 0.000 1.160 177 F HN 0.529 nan 8.300 nan 0.000 0.440 178 E N 2.915 123.193 120.200 0.129 0.000 2.343 178 E HA 0.577 4.928 4.350 0.000 0.000 0.278 178 E C -1.635 175.000 176.600 0.058 0.000 0.910 178 E CA -0.976 55.508 56.400 0.140 0.000 0.757 178 E CB 2.403 32.244 29.700 0.234 0.000 1.218 178 E HN 0.723 nan 8.360 nan 0.000 0.435 179 R N 3.251 123.750 120.500 -0.001 0.000 2.538 179 R HA 0.499 4.839 4.340 0.000 0.000 0.292 179 R C -1.921 174.212 176.300 -0.279 0.000 1.008 179 R CA -0.585 55.416 56.100 -0.165 0.000 0.896 179 R CB 1.821 31.974 30.300 -0.245 0.000 1.187 179 R HN 0.282 nan 8.270 nan 0.000 0.440 180 V N 5.183 124.918 119.914 -0.297 0.000 2.435 180 V HA 0.401 4.521 4.120 0.000 0.000 0.290 180 V C -0.789 175.040 176.094 -0.442 0.000 1.030 180 V CA -0.624 61.514 62.300 -0.270 0.000 0.881 180 V CB 1.269 33.012 31.823 -0.133 0.000 0.983 180 V HN 0.639 nan 8.190 nan 0.000 0.445 181 Y N 5.565 125.691 120.300 -0.291 0.000 2.320 181 Y HA 0.375 4.925 4.550 0.000 0.000 0.324 181 Y C -1.356 174.184 175.900 -0.601 0.000 1.190 181 Y CA -2.200 55.566 58.100 -0.558 0.000 1.215 181 Y CB 1.009 38.886 38.460 -0.971 0.000 1.221 181 Y HN 0.439 nan 8.280 nan 0.000 0.486 182 P HA 0.072 nan 4.420 nan 0.000 0.243 182 P C -1.288 175.935 177.300 -0.127 0.000 1.668 182 P CA 0.470 63.438 63.100 -0.220 0.000 0.898 182 P CB -0.654 31.020 31.700 -0.045 0.000 1.637 183 F N -3.266 116.674 119.950 -0.017 0.000 2.770 183 F HA 0.768 5.296 4.527 0.000 0.000 0.313 183 F C -0.582 175.208 175.800 -0.017 0.000 1.154 183 F CA -1.521 56.466 58.000 -0.022 0.000 0.923 183 F CB 0.351 39.313 39.000 -0.063 0.000 1.301 183 F HN -0.061 nan 8.300 nan 0.000 0.449 184 G N -0.910 108.108 108.800 0.364 0.000 2.818 184 G HA2 0.554 4.514 3.960 0.000 0.000 0.286 184 G HA3 0.554 4.514 3.960 0.000 0.000 0.286 184 G C -2.627 172.548 174.900 0.460 0.000 1.364 184 G CA -0.845 44.418 45.100 0.272 0.000 0.938 184 G HN 0.584 nan 8.290 nan 0.000 0.490 185 W N 0.199 121.555 121.300 0.093 0.000 2.417 185 W HA 0.550 5.211 4.660 0.000 0.000 0.315 185 W C -0.621 175.975 176.519 0.129 0.000 1.045 185 W CA -1.188 56.237 57.345 0.134 0.000 1.221 185 W CB 1.566 31.094 29.460 0.114 0.000 1.309 185 W HN 0.296 nan 8.180 nan 0.000 0.453 186 L N 4.565 125.938 121.223 0.250 0.000 2.261 186 L HA 0.773 5.113 4.340 0.000 0.000 0.289 186 L C 0.257 177.234 176.870 0.177 0.000 1.059 186 L CA -0.117 54.769 54.840 0.077 0.000 0.816 186 L CB 0.232 42.155 42.059 -0.227 0.000 1.191 186 L HN 0.412 nan 8.230 nan 0.000 0.431 187 G N 5.229 114.075 108.800 0.078 0.000 2.400 187 G HA2 0.599 4.559 3.960 0.000 0.000 0.333 187 G HA3 0.599 4.559 3.960 0.000 0.000 0.333 187 G C -1.734 172.873 174.900 -0.487 0.000 1.143 187 G CA -0.620 44.340 45.100 -0.234 0.000 0.914 187 G HN 0.745 nan 8.290 nan 0.000 0.480 188 L N 1.669 122.471 121.223 -0.702 0.000 2.438 188 L HA 0.644 4.984 4.340 0.000 0.000 0.270 188 L C -1.438 175.172 176.870 -0.434 0.000 0.972 188 L CA -0.981 53.421 54.840 -0.729 0.000 0.831 188 L CB 1.991 43.183 42.059 -1.444 0.000 1.273 188 L HN 0.463 nan 8.230 nan 0.000 0.405 189 L N 5.143 126.198 121.223 -0.280 0.000 2.295 189 L HA 0.920 5.260 4.340 0.000 0.000 0.285 189 L C -0.542 176.298 176.870 -0.052 0.000 1.035 189 L CA 0.120 54.868 54.840 -0.154 0.000 0.806 189 L CB 1.496 43.476 42.059 -0.131 0.000 1.214 189 L HN 0.716 nan 8.230 nan 0.000 0.426 190 A N 3.016 125.863 122.820 0.045 0.000 2.539 190 A HA 0.510 4.830 4.320 0.000 0.000 0.296 190 A C -0.929 176.709 177.584 0.091 0.000 1.073 190 A CA -0.591 51.523 52.037 0.128 0.000 0.700 190 A CB 1.108 20.314 19.000 0.342 0.000 1.296 190 A HN 0.593 nan 8.150 nan 0.000 0.405 191 D N 2.081 122.523 120.400 0.070 0.000 2.994 191 D HA 0.319 4.959 4.640 0.000 0.000 0.240 191 D C 0.139 176.467 176.300 0.046 0.000 1.195 191 D CA 0.657 54.682 54.000 0.043 0.000 0.957 191 D CB -0.076 40.739 40.800 0.026 0.000 1.105 191 D HN 0.643 nan 8.370 nan 0.000 0.477 192 T N -1.944 112.651 114.554 0.069 0.000 2.907 192 T HA 0.630 4.980 4.350 0.000 0.000 0.292 192 T C -2.929 171.806 174.700 0.058 0.000 1.043 192 T CA -2.164 59.966 62.100 0.050 0.000 1.003 192 T CB 2.647 71.543 68.868 0.046 0.000 1.084 192 T HN -0.147 nan 8.240 nan 0.000 0.483 193 P HA 0.292 nan 4.420 nan 0.000 0.275 193 P C -2.559 174.774 177.300 0.055 0.000 1.227 193 P CA -1.499 61.623 63.100 0.037 0.000 0.781 193 P CB -0.250 31.462 31.700 0.020 0.000 0.906 194 P HA -0.055 nan 4.420 nan 0.000 0.269 194 P C 1.066 178.383 177.300 0.029 0.000 1.209 194 P CA -0.015 63.113 63.100 0.046 0.000 0.776 194 P CB 0.836 32.537 31.700 0.002 0.000 0.876 195 V N 1.141 121.115 119.914 0.099 0.000 2.970 195 V HA -0.053 4.067 4.120 0.000 0.000 0.260 195 V C 0.956 177.010 176.094 -0.066 0.000 1.100 195 V CA 1.930 64.249 62.300 0.033 0.000 1.122 195 V CB -0.217 31.667 31.823 0.101 0.000 0.721 195 V HN 0.753 nan 8.190 nan 0.000 0.483 196 S N -2.608 113.040 115.700 -0.086 0.000 2.579 196 S HA 0.438 4.908 4.470 0.000 0.000 0.272 196 S C 0.140 174.639 174.600 -0.168 0.000 1.141 196 S CA -0.470 57.635 58.200 -0.158 0.000 0.843 196 S CB 1.474 64.641 63.200 -0.054 0.000 1.122 196 S HN 0.473 nan 8.310 nan 0.000 0.468 197 H N 0.588 119.641 119.070 -0.028 0.000 2.548 197 H HA 0.353 4.909 4.556 0.000 0.000 0.268 197 H C 0.209 175.423 175.328 -0.189 0.000 0.975 197 H CA 0.486 56.487 56.048 -0.079 0.000 1.195 197 H CB 0.453 30.163 29.762 -0.087 0.000 1.397 197 H HN 0.440 nan 8.280 nan 0.000 0.572 198 E N 0.226 120.415 120.200 -0.017 0.000 2.369 198 E HA 0.258 4.608 4.350 0.000 0.000 0.270 198 E C -1.092 175.564 176.600 0.094 0.000 0.909 198 E CA -1.067 55.321 56.400 -0.020 0.000 0.775 198 E CB 2.335 32.025 29.700 -0.016 0.000 1.270 198 E HN -0.059 nan 8.360 nan 0.000 0.445 199 L N 1.714 123.049 121.223 0.186 0.000 2.461 199 L HA 0.203 4.543 4.340 0.000 0.000 0.272 199 L C -0.251 176.663 176.870 0.073 0.000 1.197 199 L CA 0.874 55.778 54.840 0.107 0.000 0.836 199 L CB 0.074 42.220 42.059 0.146 0.000 1.105 199 L HN 0.402 nan 8.230 nan 0.000 0.477 200 I N 2.838 123.396 120.570 -0.021 0.000 2.439 200 I HA 0.238 4.408 4.170 0.000 0.000 0.285 200 I C -1.149 174.921 176.117 -0.079 0.000 1.021 200 I CA -0.637 60.673 61.300 0.015 0.000 1.091 200 I CB 1.175 39.173 38.000 -0.002 0.000 1.242 200 I HN 0.348 nan 8.210 nan 0.000 0.439 201 Y N 4.681 124.972 120.300 -0.016 0.000 2.320 201 Y HA 0.663 5.213 4.550 0.000 0.000 0.334 201 Y C 0.429 176.277 175.900 -0.086 0.000 1.055 201 Y CA -0.527 57.544 58.100 -0.047 0.000 1.143 201 Y CB 1.823 40.345 38.460 0.103 0.000 1.193 201 Y HN 0.577 nan 8.280 nan 0.000 0.477 202 A N 3.753 126.495 122.820 -0.130 0.000 2.343 202 A HA 0.422 4.742 4.320 0.000 0.000 0.308 202 A C -1.013 176.548 177.584 -0.038 0.000 1.092 202 A CA -0.873 51.122 52.037 -0.070 0.000 0.751 202 A CB 0.762 19.682 19.000 -0.133 0.000 1.203 202 A HN 0.684 nan 8.150 nan 0.000 0.452 203 N N 2.439 121.192 118.700 0.087 0.000 2.426 203 N HA 0.227 4.967 4.740 0.000 0.000 0.257 203 N C -1.129 174.449 175.510 0.112 0.000 1.002 203 N CA 0.028 53.131 53.050 0.088 0.000 0.942 203 N CB 0.520 39.050 38.487 0.072 0.000 1.112 203 N HN 0.814 nan 8.380 nan 0.000 0.499 204 H N 3.475 122.534 119.070 -0.019 0.000 2.821 204 H HA 0.359 4.915 4.556 0.000 0.000 0.373 204 H C -2.036 173.286 175.328 -0.011 0.000 1.165 204 H CA -1.612 54.423 56.048 -0.021 0.000 1.154 204 H CB 2.586 32.309 29.762 -0.064 0.000 1.765 204 H HN 0.290 nan 8.280 nan 0.000 0.549 205 P HA -0.084 nan 4.420 nan 0.000 0.217 205 P C 1.032 178.343 177.300 0.018 0.000 1.148 205 P CA 1.417 64.404 63.100 -0.189 0.000 0.828 205 P CB 0.205 31.741 31.700 -0.273 0.000 0.783 206 R N -1.479 119.159 120.500 0.229 0.000 2.236 206 R HA 0.278 4.618 4.340 0.000 0.000 0.208 206 R C 1.029 177.390 176.300 0.102 0.000 1.036 206 R CA 0.750 56.962 56.100 0.186 0.000 1.001 206 R CB -0.235 30.186 30.300 0.203 0.000 0.896 206 R HN 0.229 nan 8.270 nan 0.000 0.464 207 G N 0.205 109.060 108.800 0.092 0.000 2.339 207 G HA2 -0.069 3.891 3.960 0.000 0.000 0.381 207 G HA3 -0.069 3.891 3.960 0.000 0.000 0.381 207 G C -1.377 173.520 174.900 -0.006 0.000 1.400 207 G CA -1.009 44.099 45.100 0.013 0.000 1.002 207 G HN 0.100 nan 8.290 nan 0.000 0.633 208 F N 1.242 121.039 119.950 -0.256 0.000 2.506 208 F HA 0.649 5.176 4.527 0.000 0.000 0.351 208 F C 0.476 176.073 175.800 -0.339 0.000 1.136 208 F CA 0.825 58.610 58.000 -0.359 0.000 1.298 208 F CB 0.949 39.531 39.000 -0.696 0.000 1.145 208 F HN 1.240 nan 8.300 nan 0.000 0.593 209 A N 5.897 127.975 122.820 -1.236 0.000 2.515 209 A HA 0.743 5.063 4.320 0.000 0.000 0.298 209 A C -2.254 174.531 177.584 -1.330 0.000 1.059 209 A CA -0.709 50.701 52.037 -1.044 0.000 0.698 209 A CB 1.598 20.273 19.000 -0.541 0.000 1.289 209 A HN 0.973 nan 8.150 nan 0.000 0.404 210 L N 1.198 121.903 121.223 -0.864 0.000 2.470 210 L HA 0.682 5.022 4.340 0.000 0.000 0.268 210 L C -1.397 175.360 176.870 -0.189 0.000 0.964 210 L CA -0.246 54.224 54.840 -0.617 0.000 0.839 210 L CB 1.508 43.174 42.059 -0.656 0.000 1.276 210 L HN 0.663 nan 8.230 nan 0.000 0.403 211 C N 3.405 122.623 119.300 -0.136 0.000 2.223 211 C HA 0.803 5.264 4.460 0.000 0.000 0.324 211 C C 0.753 175.643 174.990 -0.167 0.000 1.196 211 C CA -0.265 58.745 59.018 -0.015 0.000 1.628 211 C CB -0.211 27.607 27.740 0.131 0.000 2.229 211 C HN 0.901 nan 8.230 nan 0.000 0.486 212 S N 1.930 117.457 115.700 -0.289 0.000 2.823 212 S HA 0.821 5.291 4.470 0.000 0.000 0.316 212 S C -1.103 173.353 174.600 -0.240 0.000 1.116 212 S CA -0.399 57.702 58.200 -0.166 0.000 0.911 212 S CB 1.478 64.661 63.200 -0.029 0.000 1.276 212 S HN 0.882 nan 8.310 nan 0.000 0.565 213 Q N -0.372 119.369 119.800 -0.100 0.000 2.630 213 Q HA 0.589 4.929 4.340 0.000 0.000 0.295 213 Q C -0.824 175.160 176.000 -0.028 0.000 0.944 213 Q CA -1.026 54.732 55.803 -0.075 0.000 0.766 213 Q CB 0.976 29.724 28.738 0.017 0.000 1.471 213 Q HN 0.441 nan 8.270 nan 0.000 0.416 214 R N -0.317 120.174 120.500 -0.016 0.000 2.492 214 R HA 0.332 4.672 4.340 0.000 0.000 0.219 214 R C 0.239 176.561 176.300 0.037 0.000 0.886 214 R CA 1.251 57.349 56.100 -0.004 0.000 1.003 214 R CB 1.318 31.597 30.300 -0.035 0.000 1.345 214 R HN 0.905 nan 8.270 nan 0.000 0.631 215 S N -2.126 113.602 115.700 0.048 0.000 2.694 215 S HA 0.457 4.927 4.470 0.000 0.000 0.273 215 S C 0.395 175.039 174.600 0.074 0.000 1.180 215 S CA -0.113 58.130 58.200 0.072 0.000 0.864 215 S CB 0.745 63.980 63.200 0.058 0.000 1.198 215 S HN -0.027 nan 8.310 nan 0.000 0.499 216 A N 0.608 123.473 122.820 0.076 0.000 2.119 216 A HA 0.223 4.543 4.320 0.000 0.000 0.217 216 A C 1.643 179.262 177.584 0.058 0.000 1.153 216 A CA 1.786 53.870 52.037 0.078 0.000 0.692 216 A CB -1.128 17.915 19.000 0.072 0.000 0.799 216 A HN 1.578 nan 8.150 nan 0.000 0.458 217 T N -4.024 110.557 114.554 0.044 0.000 3.231 217 T HA 0.451 4.801 4.350 0.000 0.000 0.292 217 T C 0.131 174.849 174.700 0.029 0.000 1.001 217 T CA -0.406 61.714 62.100 0.034 0.000 0.920 217 T CB -0.102 68.782 68.868 0.027 0.000 1.140 217 T HN 0.312 nan 8.240 nan 0.000 0.525 218 R N 0.719 121.234 120.500 0.025 0.000 2.538 218 R HA 0.652 4.992 4.340 0.000 0.000 0.292 218 R C -1.407 174.884 176.300 -0.016 0.000 1.008 218 R CA -0.229 55.878 56.100 0.011 0.000 0.896 218 R CB 1.758 32.057 30.300 -0.002 0.000 1.187 218 R HN 0.154 nan 8.270 nan 0.000 0.440 219 S N 2.057 117.743 115.700 -0.023 0.000 2.621 219 S HA 0.629 5.100 4.470 0.000 0.000 0.302 219 S C -1.203 173.252 174.600 -0.241 0.000 1.093 219 S CA -0.764 57.343 58.200 -0.154 0.000 1.017 219 S CB 1.751 64.907 63.200 -0.073 0.000 1.077 219 S HN 0.545 nan 8.310 nan 0.000 0.517 220 R N 1.266 121.477 120.500 -0.481 0.000 2.510 220 R HA 0.511 4.851 4.340 0.000 0.000 0.294 220 R C -2.385 173.527 176.300 -0.646 0.000 1.056 220 R CA -0.350 55.481 56.100 -0.448 0.000 0.918 220 R CB 0.154 30.279 30.300 -0.291 0.000 1.187 220 R HN 0.645 nan 8.270 nan 0.000 0.437 221 Y N 3.419 123.511 120.300 -0.347 0.000 2.524 221 Y HA 0.590 5.141 4.550 0.000 0.000 0.344 221 Y C -0.759 174.938 175.900 -0.339 0.000 1.012 221 Y CA -0.570 57.406 58.100 -0.207 0.000 1.068 221 Y CB 1.996 40.490 38.460 0.058 0.000 1.249 221 Y HN 0.456 nan 8.280 nan 0.000 0.468 222 Y N 0.188 120.538 120.300 0.084 0.000 2.553 222 Y HA 0.676 5.227 4.550 0.000 0.000 0.347 222 Y C -0.770 174.980 175.900 -0.251 0.000 1.019 222 Y CA -1.428 56.639 58.100 -0.054 0.000 1.032 222 Y CB 2.152 40.421 38.460 -0.318 0.000 1.284 222 Y HN 0.383 nan 8.280 nan 0.000 0.466 223 V N -0.581 119.305 119.914 -0.047 0.000 2.841 223 V HA 0.521 4.641 4.120 0.000 0.000 0.310 223 V C -0.888 175.136 176.094 -0.117 0.000 1.090 223 V CA -1.129 61.022 62.300 -0.250 0.000 0.930 223 V CB 1.728 33.286 31.823 -0.441 0.000 1.014 223 V HN 0.866 nan 8.190 nan 0.000 0.425 224 Q N 2.417 122.189 119.800 -0.046 0.000 2.332 224 Q HA 0.612 4.952 4.340 0.000 0.000 0.263 224 Q C -0.619 175.385 176.000 0.007 0.000 0.979 224 Q CA -0.189 55.659 55.803 0.075 0.000 0.885 224 Q CB 1.616 30.381 28.738 0.046 0.000 1.218 224 Q HN 1.418 nan 8.270 nan 0.000 0.405 225 V N 1.162 121.120 119.914 0.074 0.000 3.007 225 V HA 0.704 4.824 4.120 0.000 0.000 0.311 225 V C -2.744 173.450 176.094 0.167 0.000 1.120 225 V CA -2.345 59.995 62.300 0.068 0.000 0.980 225 V CB 1.597 33.376 31.823 -0.074 0.000 1.033 225 V HN 0.787 nan 8.190 nan 0.000 0.429 226 P HA 0.199 nan 4.420 nan 0.000 0.272 226 P C 0.520 177.918 177.300 0.164 0.000 1.230 226 P CA -0.250 62.963 63.100 0.188 0.000 0.788 226 P CB 0.946 32.747 31.700 0.168 0.000 0.949 227 L N 1.774 123.079 121.223 0.136 0.000 2.353 227 L HA -0.132 4.208 4.340 0.000 0.000 0.220 227 L C 2.303 179.232 176.870 0.100 0.000 1.133 227 L CA 1.886 56.787 54.840 0.101 0.000 0.798 227 L CB -1.938 40.160 42.059 0.065 0.000 0.922 227 L HN 0.425 nan 8.230 nan 0.000 0.445 228 S N -2.220 113.547 115.700 0.111 0.000 2.561 228 S HA 0.021 4.492 4.470 0.000 0.000 0.225 228 S C 0.725 175.404 174.600 0.132 0.000 0.977 228 S CA -0.157 58.107 58.200 0.106 0.000 0.926 228 S CB -0.330 62.928 63.200 0.096 0.000 0.769 228 S HN 0.333 nan 8.310 nan 0.000 0.533 229 E N 2.165 122.469 120.200 0.173 0.000 2.373 229 E HA 0.310 4.661 4.350 0.000 0.000 0.267 229 E C -0.462 176.256 176.600 0.196 0.000 1.032 229 E CA 0.131 56.677 56.400 0.243 0.000 0.889 229 E CB 0.641 30.562 29.700 0.369 0.000 0.984 229 E HN 0.470 nan 8.360 nan 0.000 0.425 230 K N 1.116 121.649 120.400 0.223 0.000 2.221 230 K HA 0.216 4.536 4.320 0.000 0.000 0.258 230 K C 0.843 177.584 176.600 0.236 0.000 0.944 230 K CA -0.553 55.836 56.287 0.170 0.000 0.823 230 K CB 2.319 34.895 32.500 0.125 0.000 1.113 230 K HN 0.162 nan 8.250 nan 0.000 0.431 231 V N 2.948 122.960 119.914 0.163 0.000 2.469 231 V HA -0.226 3.894 4.120 0.000 0.000 0.251 231 V C 1.766 177.978 176.094 0.196 0.000 1.064 231 V CA 2.003 64.403 62.300 0.166 0.000 1.066 231 V CB -0.396 31.471 31.823 0.073 0.000 0.667 231 V HN 0.842 nan 8.190 nan 0.000 0.461 232 E N -0.874 119.411 120.200 0.140 0.000 2.409 232 E HA -0.196 4.154 4.350 0.000 0.000 0.198 232 E C 1.137 177.799 176.600 0.104 0.000 1.024 232 E CA 1.092 57.555 56.400 0.104 0.000 0.861 232 E CB -0.442 29.298 29.700 0.066 0.000 0.788 232 E HN 0.620 nan 8.360 nan 0.000 0.521 233 D N -0.262 120.227 120.400 0.148 0.000 2.339 233 D HA 0.011 4.651 4.640 0.000 0.000 0.217 233 D C -0.572 175.673 176.300 -0.092 0.000 1.050 233 D CA 0.242 54.252 54.000 0.016 0.000 0.856 233 D CB -0.075 40.709 40.800 -0.027 0.000 0.922 233 D HN 0.225 nan 8.370 nan 0.000 0.518 234 W N 2.247 123.562 121.300 0.025 0.000 2.347 234 W HA 0.261 4.921 4.660 0.000 0.000 0.321 234 W C 0.455 176.983 176.519 0.015 0.000 0.971 234 W CA -0.753 56.611 57.345 0.032 0.000 1.508 234 W CB 0.444 29.942 29.460 0.063 0.000 1.299 234 W HN -0.267 nan 8.180 nan 0.000 0.399 235 S N 0.154 115.941 115.700 0.144 0.000 2.589 235 S HA 0.052 4.522 4.470 0.000 0.000 0.265 235 S C 0.988 175.664 174.600 0.127 0.000 1.342 235 S CA -0.231 58.030 58.200 0.102 0.000 1.005 235 S CB 1.365 64.599 63.200 0.056 0.000 0.909 235 S HN 0.431 nan 8.310 nan 0.000 0.555 236 D N 1.249 121.700 120.400 0.084 0.000 2.104 236 D HA -0.174 4.466 4.640 0.000 0.000 0.194 236 D C 2.029 178.423 176.300 0.158 0.000 0.994 236 D CA 1.992 56.022 54.000 0.050 0.000 0.830 236 D CB -0.522 40.357 40.800 0.132 0.000 0.959 236 D HN 0.960 nan 8.370 nan 0.000 0.452 237 E N 0.920 121.246 120.200 0.211 0.000 2.110 237 E HA -0.230 4.120 4.350 0.000 0.000 0.193 237 E C 2.175 178.885 176.600 0.184 0.000 0.988 237 E CA 0.907 57.452 56.400 0.241 0.000 0.804 237 E CB -0.181 29.608 29.700 0.148 0.000 0.745 237 E HN 0.132 nan 8.360 nan 0.000 0.458 238 R N -0.399 120.180 120.500 0.130 0.000 2.092 238 R HA -0.145 4.195 4.340 0.000 0.000 0.231 238 R C 2.185 178.605 176.300 0.199 0.000 1.119 238 R CA 1.427 57.580 56.100 0.088 0.000 0.970 238 R CB -0.388 29.895 30.300 -0.028 0.000 0.864 238 R HN 0.323 nan 8.270 nan 0.000 0.440 239 F N -0.047 119.963 119.950 0.101 0.000 2.075 239 F HA -0.197 4.330 4.527 0.000 0.000 0.297 239 F C 1.552 177.271 175.800 -0.135 0.000 1.113 239 F CA 1.803 59.784 58.000 -0.031 0.000 1.218 239 F CB -0.431 38.364 39.000 -0.342 0.000 0.984 239 F HN 0.060 nan 8.300 nan 0.000 0.472 240 W N 0.225 121.629 121.300 0.173 0.000 2.358 240 W HA -0.192 4.469 4.660 0.000 0.000 0.303 240 W C 2.551 179.001 176.519 -0.115 0.000 1.208 240 W CA 1.424 58.767 57.345 -0.003 0.000 1.274 240 W CB -1.065 28.408 29.460 0.021 0.000 1.138 240 W HN -0.138 nan 8.180 nan 0.000 0.515 241 T N -0.060 114.581 114.554 0.145 0.000 2.746 241 T HA -0.252 4.098 4.350 0.000 0.000 0.267 241 T C 1.435 176.108 174.700 -0.046 0.000 1.039 241 T CA 1.810 63.933 62.100 0.039 0.000 1.142 241 T CB -0.309 68.579 68.868 0.032 0.000 0.866 241 T HN 0.039 nan 8.240 nan 0.000 0.444 242 E N 0.951 121.104 120.200 -0.079 0.000 2.047 242 E HA -0.049 4.301 4.350 0.000 0.000 0.191 242 E C 2.002 178.437 176.600 -0.275 0.000 0.987 242 E CA 0.663 56.984 56.400 -0.131 0.000 0.799 242 E CB -0.583 29.107 29.700 -0.017 0.000 0.752 242 E HN 0.329 nan 8.360 nan 0.000 0.449 243 L N 0.944 121.912 121.223 -0.424 0.000 2.012 243 L HA -0.159 4.181 4.340 0.000 0.000 0.210 243 L C 1.961 178.672 176.870 -0.265 0.000 1.073 243 L CA 1.960 56.542 54.840 -0.430 0.000 0.748 243 L CB -0.323 41.448 42.059 -0.479 0.000 0.891 243 L HN 0.017 nan 8.230 nan 0.000 0.431 244 K N -0.626 119.673 120.400 -0.169 0.000 2.097 244 K HA -0.097 4.223 4.320 0.000 0.000 0.206 244 K C 2.014 178.510 176.600 -0.174 0.000 1.049 244 K CA 1.228 57.433 56.287 -0.137 0.000 0.933 244 K CB -0.359 32.093 32.500 -0.080 0.000 0.717 244 K HN 0.500 nan 8.250 nan 0.000 0.442 245 A N 1.215 123.920 122.820 -0.193 0.000 2.067 245 A HA -0.107 4.214 4.320 0.000 0.000 0.219 245 A C 1.727 179.029 177.584 -0.471 0.000 1.158 245 A CA 1.016 52.915 52.037 -0.230 0.000 0.661 245 A CB -0.163 18.741 19.000 -0.160 0.000 0.801 245 A HN 0.204 nan 8.150 nan 0.000 0.452 246 R N -1.132 119.064 120.500 -0.508 0.000 2.334 246 R HA 0.353 4.693 4.340 0.000 0.000 0.216 246 R C -0.362 175.662 176.300 -0.460 0.000 0.905 246 R CA -0.115 55.535 56.100 -0.751 0.000 1.064 246 R CB 0.044 30.071 30.300 -0.455 0.000 1.046 246 R HN 0.376 nan 8.270 nan 0.000 0.508 247 L N 0.960 122.005 121.223 -0.297 0.000 2.334 247 L HA 0.453 4.793 4.340 0.000 0.000 0.270 247 L C -2.199 174.612 176.870 -0.098 0.000 1.018 247 L CA -2.522 52.221 54.840 -0.161 0.000 0.811 247 L CB 0.953 42.932 42.059 -0.134 0.000 1.271 247 L HN -0.289 nan 8.230 nan 0.000 0.443 248 P HA 0.013 nan 4.420 nan 0.000 0.268 248 P C 0.477 177.750 177.300 -0.045 0.000 1.205 248 P CA -0.106 62.974 63.100 -0.033 0.000 0.771 248 P CB 0.808 32.489 31.700 -0.031 0.000 0.858 249 S N 2.636 118.313 115.700 -0.038 0.000 2.380 249 S HA -0.270 4.201 4.470 0.000 0.000 0.229 249 S C 1.542 176.116 174.600 -0.044 0.000 1.043 249 S CA 1.555 59.730 58.200 -0.042 0.000 1.038 249 S CB -0.923 62.258 63.200 -0.032 0.000 0.872 249 S HN 0.659 nan 8.310 nan 0.000 0.456 250 E N 1.444 121.620 120.200 -0.039 0.000 2.268 250 E HA -0.073 4.278 4.350 0.000 0.000 0.195 250 E C 1.978 178.553 176.600 -0.042 0.000 0.995 250 E CA 1.182 57.559 56.400 -0.038 0.000 0.836 250 E CB -0.614 29.067 29.700 -0.032 0.000 0.763 250 E HN 0.565 nan 8.360 nan 0.000 0.491 251 V N 1.716 121.603 119.914 -0.045 0.000 2.426 251 V HA -0.030 4.091 4.120 0.000 0.000 0.242 251 V C 2.693 178.752 176.094 -0.058 0.000 1.036 251 V CA 1.410 63.683 62.300 -0.046 0.000 1.044 251 V CB -0.657 31.142 31.823 -0.039 0.000 0.688 251 V HN 0.395 nan 8.190 nan 0.000 0.462 252 A N -0.054 122.725 122.820 -0.068 0.000 1.978 252 A HA -0.296 4.024 4.320 0.000 0.000 0.220 252 A C 2.226 179.762 177.584 -0.081 0.000 1.170 252 A CA 2.115 54.102 52.037 -0.083 0.000 0.636 252 A CB -0.553 18.395 19.000 -0.087 0.000 0.810 252 A HN 0.646 nan 8.150 nan 0.000 0.448 253 E N 0.475 120.635 120.200 -0.068 0.000 2.160 253 E HA -0.227 4.123 4.350 0.000 0.000 0.195 253 E C 1.420 177.978 176.600 -0.070 0.000 0.991 253 E CA 1.566 57.928 56.400 -0.064 0.000 0.810 253 E CB -0.097 29.572 29.700 -0.051 0.000 0.742 253 E HN 0.795 nan 8.360 nan 0.000 0.466 254 K N 0.203 120.561 120.400 -0.070 0.000 2.440 254 K HA 0.225 4.546 4.320 0.000 0.000 0.206 254 K C 0.446 176.995 176.600 -0.085 0.000 1.025 254 K CA -0.316 55.928 56.287 -0.072 0.000 1.135 254 K CB 0.323 32.787 32.500 -0.060 0.000 0.856 254 K HN 0.042 nan 8.250 nan 0.000 0.502 255 L N 2.662 123.822 121.223 -0.106 0.000 2.360 255 L HA 0.180 4.520 4.340 0.000 0.000 0.276 255 L C -0.691 176.055 176.870 -0.207 0.000 1.121 255 L CA -0.316 54.441 54.840 -0.139 0.000 0.845 255 L CB 1.169 43.127 42.059 -0.169 0.000 1.143 255 L HN 0.005 nan 8.230 nan 0.000 0.452 256 V N 4.639 124.432 119.914 -0.202 0.000 2.383 256 V HA 0.260 4.380 4.120 0.000 0.000 0.275 256 V C 0.687 176.508 176.094 -0.455 0.000 1.036 256 V CA -0.485 61.666 62.300 -0.247 0.000 0.889 256 V CB 1.498 33.237 31.823 -0.140 0.000 0.985 256 V HN 0.926 nan 8.190 nan 0.000 0.459 257 T N 2.110 116.265 114.554 -0.666 0.000 2.897 257 T HA 0.932 5.282 4.350 0.000 0.000 0.278 257 T C 0.145 174.445 174.700 -0.667 0.000 0.981 257 T CA -0.159 61.175 62.100 -1.276 0.000 0.973 257 T CB 2.039 69.945 68.868 -1.604 0.000 1.092 257 T HN 1.163 nan 8.240 nan 0.000 0.543 258 G N -0.129 108.386 108.800 -0.474 0.000 2.356 258 G HA2 0.538 4.498 3.960 0.000 0.000 0.294 258 G HA3 0.538 4.498 3.960 0.000 0.000 0.294 258 G C -3.445 171.617 174.900 0.272 0.000 1.423 258 G CA -1.149 43.934 45.100 -0.029 0.000 0.806 258 G HN 0.689 nan 8.290 nan 0.000 0.527 259 P HA 0.284 nan 4.420 nan 0.000 0.268 259 P C 0.295 177.682 177.300 0.145 0.000 1.205 259 P CA -0.112 63.087 63.100 0.165 0.000 0.771 259 P CB 0.872 32.622 31.700 0.083 0.000 0.858 260 S N 2.099 117.846 115.700 0.077 0.000 2.548 260 S HA 0.218 4.688 4.470 0.000 0.000 0.277 260 S C 0.969 175.556 174.600 -0.022 0.000 1.315 260 S CA -0.555 57.636 58.200 -0.015 0.000 1.050 260 S CB 0.202 63.322 63.200 -0.133 0.000 0.918 260 S HN 0.304 nan 8.310 nan 0.000 0.497 261 L N 0.509 121.711 121.223 -0.035 0.000 2.416 261 L HA 0.391 4.731 4.340 0.000 0.000 0.216 261 L C 1.180 178.013 176.870 -0.063 0.000 1.098 261 L CA 0.557 55.375 54.840 -0.037 0.000 0.840 261 L CB -0.084 41.956 42.059 -0.032 0.000 0.981 261 L HN 0.735 nan 8.230 nan 0.000 0.462 262 E N 0.429 120.571 120.200 -0.097 0.000 2.378 262 E HA 0.342 4.693 4.350 0.000 0.000 0.283 262 E C -1.619 174.882 176.600 -0.165 0.000 0.979 262 E CA -0.409 55.925 56.400 -0.111 0.000 0.795 262 E CB 2.455 32.093 29.700 -0.102 0.000 1.221 262 E HN -0.080 nan 8.360 nan 0.000 0.428 263 K N 1.237 121.549 120.400 -0.146 0.000 2.501 263 K HA 0.561 4.881 4.320 0.000 0.000 0.252 263 K C -1.385 175.152 176.600 -0.105 0.000 0.934 263 K CA -0.605 55.572 56.287 -0.184 0.000 0.797 263 K CB 1.979 34.372 32.500 -0.178 0.000 1.270 263 K HN 0.622 nan 8.250 nan 0.000 0.431 264 S N 1.769 117.416 115.700 -0.088 0.000 2.567 264 S HA 0.547 5.017 4.470 0.000 0.000 0.270 264 S C -1.068 173.543 174.600 0.019 0.000 1.152 264 S CA -0.952 57.236 58.200 -0.021 0.000 0.835 264 S CB 0.881 64.078 63.200 -0.004 0.000 1.115 264 S HN 0.451 nan 8.310 nan 0.000 0.459 265 I N 1.537 122.131 120.570 0.040 0.000 2.378 265 I HA 0.668 4.838 4.170 0.000 0.000 0.291 265 I C 0.038 176.207 176.117 0.088 0.000 0.992 265 I CA -0.824 60.520 61.300 0.072 0.000 1.154 265 I CB 1.711 39.740 38.000 0.048 0.000 1.315 265 I HN 0.938 nan 8.210 nan 0.000 0.448 266 A N 8.989 131.884 122.820 0.124 0.000 2.304 266 A HA 0.747 5.067 4.320 0.000 0.000 0.314 266 A C -2.603 174.985 177.584 0.007 0.000 1.187 266 A CA -1.575 50.496 52.037 0.056 0.000 0.810 266 A CB 0.767 19.795 19.000 0.047 0.000 1.183 266 A HN 0.396 nan 8.150 nan 0.000 0.487 267 P HA 0.357 nan 4.420 nan 0.000 0.278 267 P C -0.895 176.317 177.300 -0.146 0.000 1.238 267 P CA -0.271 62.799 63.100 -0.050 0.000 0.794 267 P CB 1.052 32.732 31.700 -0.034 0.000 0.955 268 L N 3.494 124.616 121.223 -0.169 0.000 2.312 268 L HA 0.533 4.873 4.340 0.000 0.000 0.281 268 L C 0.964 177.824 176.870 -0.017 0.000 1.070 268 L CA 0.225 54.926 54.840 -0.233 0.000 0.805 268 L CB 0.317 42.132 42.059 -0.405 0.000 1.174 268 L HN 0.506 nan 8.230 nan 0.000 0.434 269 R N 1.446 121.940 120.500 -0.010 0.000 2.663 269 R HA 0.645 4.985 4.340 0.000 0.000 0.267 269 R C -1.611 174.737 176.300 0.080 0.000 1.038 269 R CA -0.455 55.667 56.100 0.037 0.000 0.886 269 R CB 1.862 32.062 30.300 -0.167 0.000 1.249 269 R HN 0.586 nan 8.270 nan 0.000 0.463 270 S N 2.550 118.326 115.700 0.126 0.000 2.502 270 S HA 0.715 5.185 4.470 0.000 0.000 0.304 270 S C -1.665 173.034 174.600 0.165 0.000 1.097 270 S CA -0.463 57.821 58.200 0.140 0.000 1.045 270 S CB 1.102 64.421 63.200 0.197 0.000 1.019 270 S HN 0.435 nan 8.310 nan 0.000 0.481 271 F N 2.935 122.854 119.950 -0.051 0.000 2.622 271 F HA 0.646 5.173 4.527 0.000 0.000 0.318 271 F C -1.852 173.944 175.800 -0.007 0.000 1.135 271 F CA -0.433 57.568 58.000 0.001 0.000 1.015 271 F CB 0.951 39.943 39.000 -0.013 0.000 1.275 271 F HN 0.371 nan 8.300 nan 0.000 0.457 272 V N 5.519 125.151 119.914 -0.470 0.000 2.888 272 V HA 0.730 4.850 4.120 0.000 0.000 0.309 272 V C -1.033 174.836 176.094 -0.375 0.000 1.114 272 V CA -0.785 61.290 62.300 -0.375 0.000 0.940 272 V CB 1.933 33.391 31.823 -0.610 0.000 1.021 272 V HN 0.811 nan 8.190 nan 0.000 0.426 273 V N 0.518 120.326 119.914 -0.176 0.000 2.680 273 V HA 0.824 4.944 4.120 0.000 0.000 0.309 273 V C -0.766 175.385 176.094 0.094 0.000 1.052 273 V CA -0.535 61.735 62.300 -0.051 0.000 0.908 273 V CB 2.041 33.854 31.823 -0.016 0.000 1.001 273 V HN 0.943 nan 8.190 nan 0.000 0.431 274 E N 4.854 125.155 120.200 0.168 0.000 2.246 274 E HA 0.510 4.860 4.350 0.000 0.000 0.266 274 E C -2.779 173.893 176.600 0.120 0.000 0.880 274 E CA -1.744 54.763 56.400 0.178 0.000 0.762 274 E CB 3.212 33.087 29.700 0.293 0.000 1.180 274 E HN 0.689 nan 8.360 nan 0.000 0.416 275 P HA 0.207 nan 4.420 nan 0.000 0.302 275 P C -0.087 177.280 177.300 0.111 0.000 1.307 275 P CA -0.367 62.796 63.100 0.105 0.000 0.754 275 P CB 0.994 32.755 31.700 0.102 0.000 1.298 276 M N -1.234 118.452 119.600 0.143 0.000 2.576 276 M HA 0.147 4.628 4.480 0.000 0.000 0.322 276 M C 0.440 176.897 176.300 0.262 0.000 1.184 276 M CA 0.175 55.593 55.300 0.196 0.000 0.967 276 M CB 0.088 32.809 32.600 0.202 0.000 1.372 276 M HN 0.336 nan 8.290 nan 0.000 0.509 277 Q N -0.992 118.908 119.800 0.166 0.000 2.590 277 Q HA 0.492 4.833 4.340 0.000 0.000 0.295 277 Q C -1.372 174.644 176.000 0.027 0.000 0.973 277 Q CA -1.040 54.778 55.803 0.026 0.000 0.768 277 Q CB 2.006 30.745 28.738 0.001 0.000 1.479 277 Q HN 0.226 nan 8.270 nan 0.000 0.419 278 H N -0.727 118.205 119.070 -0.229 0.000 3.235 278 H HA 0.446 5.002 4.556 0.000 0.000 0.324 278 H C 0.237 175.443 175.328 -0.204 0.000 1.059 278 H CA 1.025 56.980 56.048 -0.155 0.000 1.497 278 H CB 1.060 30.762 29.762 -0.100 0.000 1.986 278 H HN 1.107 nan 8.280 nan 0.000 0.444 279 G N 4.246 112.741 108.800 -0.508 0.000 2.602 279 G HA2 -0.372 3.588 3.960 0.000 0.000 0.310 279 G HA3 -0.372 3.588 3.960 0.000 0.000 0.310 279 G C 0.773 175.487 174.900 -0.309 0.000 1.183 279 G CA 0.480 45.337 45.100 -0.405 0.000 0.979 279 G HN 0.666 nan 8.290 nan 0.000 0.545 280 R N -0.185 120.183 120.500 -0.221 0.000 2.466 280 R HA 0.408 4.748 4.340 0.000 0.000 0.279 280 R C 0.223 176.452 176.300 -0.119 0.000 0.976 280 R CA -0.187 55.885 56.100 -0.045 0.000 1.081 280 R CB 0.154 30.484 30.300 0.050 0.000 1.215 280 R HN 0.364 nan 8.270 nan 0.000 0.546 281 L N 0.449 121.447 121.223 -0.375 0.000 2.296 281 L HA 0.493 4.833 4.340 0.000 0.000 0.286 281 L C -1.321 175.198 176.870 -0.584 0.000 1.023 281 L CA -0.373 54.307 54.840 -0.265 0.000 0.812 281 L CB 0.769 42.765 42.059 -0.104 0.000 1.223 281 L HN -0.154 nan 8.230 nan 0.000 0.421 282 F N 5.368 125.308 119.950 -0.017 0.000 2.493 282 F HA 0.538 5.066 4.527 0.000 0.000 0.329 282 F C -0.385 175.412 175.800 -0.004 0.000 1.126 282 F CA -0.664 57.288 58.000 -0.080 0.000 0.937 282 F CB 1.507 40.270 39.000 -0.395 0.000 1.146 282 F HN 0.244 nan 8.300 nan 0.000 0.442 283 L N 3.434 124.807 121.223 0.250 0.000 2.334 283 L HA 0.847 5.187 4.340 0.000 0.000 0.277 283 L C 0.011 177.039 176.870 0.265 0.000 1.075 283 L CA -0.725 54.231 54.840 0.193 0.000 0.804 283 L CB 1.314 43.460 42.059 0.145 0.000 1.174 283 L HN 0.773 nan 8.230 nan 0.000 0.438 284 A N 1.604 124.511 122.820 0.145 0.000 2.515 284 A HA 0.827 5.147 4.320 0.000 0.000 0.298 284 A C 0.085 177.663 177.584 -0.009 0.000 1.059 284 A CA 0.113 52.233 52.037 0.139 0.000 0.698 284 A CB 1.496 20.590 19.000 0.157 0.000 1.289 284 A HN 0.989 nan 8.150 nan 0.000 0.404 285 G N 1.257 110.015 108.800 -0.070 0.000 2.552 285 G HA2 -0.235 3.725 3.960 0.000 0.000 0.265 285 G HA3 -0.235 3.725 3.960 0.000 0.000 0.265 285 G C 0.318 174.992 174.900 -0.378 0.000 1.234 285 G CA 0.766 45.779 45.100 -0.145 0.000 0.944 285 G HN 0.856 nan 8.290 nan 0.000 0.568 286 D N 0.803 121.116 120.400 -0.146 0.000 2.354 286 D HA 0.147 4.787 4.640 0.000 0.000 0.216 286 D C 2.548 178.823 176.300 -0.041 0.000 0.970 286 D CA 1.826 55.776 54.000 -0.082 0.000 0.905 286 D CB -0.547 40.255 40.800 0.002 0.000 0.903 286 D HN 0.866 nan 8.370 nan 0.000 0.508 287 A N 0.100 122.876 122.820 -0.073 0.000 2.014 287 A HA 0.147 4.467 4.320 0.000 0.000 0.218 287 A C 2.108 179.705 177.584 0.022 0.000 1.163 287 A CA 1.595 53.616 52.037 -0.028 0.000 0.652 287 A CB -0.028 18.961 19.000 -0.019 0.000 0.808 287 A HN 0.229 nan 8.150 nan 0.000 0.449 288 A N -1.244 121.525 122.820 -0.086 0.000 2.229 288 A HA 0.480 4.800 4.320 0.000 0.000 0.211 288 A C 0.472 178.142 177.584 0.142 0.000 1.193 288 A CA 0.789 52.837 52.037 0.017 0.000 0.879 288 A CB 0.043 19.042 19.000 -0.002 0.000 0.911 288 A HN 0.830 nan 8.150 nan 0.000 0.492 289 H N -2.589 116.618 119.070 0.229 0.000 3.094 289 H HA 0.679 5.235 4.556 0.000 0.000 0.346 289 H C -1.508 173.895 175.328 0.125 0.000 1.238 289 H CA -1.156 55.009 56.048 0.195 0.000 1.209 289 H CB 0.339 30.079 29.762 -0.035 0.000 1.911 289 H HN -0.071 nan 8.280 nan 0.000 0.540 290 I N 2.621 123.343 120.570 0.254 0.000 2.545 290 I HA 0.502 4.672 4.170 0.000 0.000 0.292 290 I C -0.212 175.920 176.117 0.025 0.000 1.040 290 I CA -1.008 60.315 61.300 0.037 0.000 1.068 290 I CB 1.922 39.786 38.000 -0.227 0.000 1.251 290 I HN 0.715 nan 8.210 nan 0.000 0.424 291 V N 3.976 123.879 119.914 -0.017 0.000 2.735 291 V HA 0.694 4.814 4.120 0.000 0.000 0.310 291 V C -2.621 173.410 176.094 -0.105 0.000 1.061 291 V CA -2.137 60.144 62.300 -0.030 0.000 0.913 291 V CB 1.718 33.527 31.823 -0.023 0.000 1.005 291 V HN 0.539 nan 8.190 nan 0.000 0.428 292 P HA 0.276 nan 4.420 nan 0.000 0.269 292 P C -2.367 174.719 177.300 -0.357 0.000 1.209 292 P CA -1.383 61.527 63.100 -0.316 0.000 0.776 292 P CB 0.424 31.871 31.700 -0.421 0.000 0.876 293 P HA -0.143 nan 4.420 nan 0.000 0.221 293 P C 1.329 178.488 177.300 -0.234 0.000 1.145 293 P CA 1.569 64.355 63.100 -0.523 0.000 0.795 293 P CB -0.553 30.543 31.700 -1.008 0.000 0.775 294 T N -1.233 113.195 114.554 -0.210 0.000 2.685 294 T HA -0.186 4.165 4.350 0.000 0.000 0.268 294 T C 1.969 176.796 174.700 0.211 0.000 1.034 294 T CA 1.888 64.130 62.100 0.237 0.000 1.149 294 T CB -1.313 67.591 68.868 0.059 0.000 0.860 294 T HN 0.258 nan 8.240 nan 0.000 0.449 295 G N 0.139 108.957 108.800 0.030 0.000 2.985 295 G HA2 0.387 4.347 3.960 0.000 0.000 0.209 295 G HA3 0.387 4.347 3.960 0.000 0.000 0.209 295 G C 0.786 175.755 174.900 0.115 0.000 1.165 295 G CA 0.248 45.389 45.100 0.069 0.000 0.776 295 G HN 0.886 nan 8.290 nan 0.000 0.541 296 A N -0.177 122.705 122.820 0.103 0.000 2.739 296 A HA -0.149 4.171 4.320 0.000 0.000 0.296 296 A C 1.587 179.175 177.584 0.007 0.000 1.488 296 A CA 1.472 53.545 52.037 0.060 0.000 0.746 296 A CB -1.451 17.586 19.000 0.063 0.000 1.047 296 A HN 0.308 nan 8.150 nan 0.000 0.477 297 K N -1.266 119.146 120.400 0.021 0.000 2.367 297 K HA 0.149 4.469 4.320 0.000 0.000 0.195 297 K C 2.157 178.767 176.600 0.017 0.000 1.060 297 K CA 0.966 57.265 56.287 0.020 0.000 1.022 297 K CB -0.434 32.095 32.500 0.047 0.000 0.894 297 K HN 0.643 nan 8.250 nan 0.000 0.540 298 G N 2.407 111.217 108.800 0.017 0.000 2.586 298 G HA2 -0.279 3.682 3.960 0.000 0.000 0.218 298 G HA3 -0.279 3.682 3.960 0.000 0.000 0.218 298 G C 1.459 176.398 174.900 0.065 0.000 1.216 298 G CA 1.039 46.164 45.100 0.041 0.000 0.786 298 G HN 0.248 nan 8.290 nan 0.000 0.583 299 L N 1.129 122.383 121.223 0.052 0.000 2.083 299 L HA 0.027 4.368 4.340 0.000 0.000 0.209 299 L C 2.259 179.169 176.870 0.067 0.000 1.083 299 L CA 1.804 56.681 54.840 0.061 0.000 0.752 299 L CB -0.623 41.470 42.059 0.056 0.000 0.899 299 L HN 0.140 nan 8.230 nan 0.000 0.433 300 N N -0.422 118.312 118.700 0.056 0.000 2.244 300 N HA -0.143 4.597 4.740 0.000 0.000 0.183 300 N C 1.891 177.421 175.510 0.033 0.000 1.016 300 N CA 1.471 54.556 53.050 0.059 0.000 0.866 300 N CB -0.189 38.326 38.487 0.046 0.000 0.980 300 N HN 0.416 nan 8.380 nan 0.000 0.430 301 L N 0.640 121.875 121.223 0.020 0.000 2.156 301 L HA -0.003 4.337 4.340 0.000 0.000 0.208 301 L C 2.405 179.317 176.870 0.070 0.000 1.095 301 L CA 0.510 55.337 54.840 -0.022 0.000 0.770 301 L CB -0.337 41.665 42.059 -0.095 0.000 0.914 301 L HN 0.084 nan 8.230 nan 0.000 0.439 302 A N 0.158 123.058 122.820 0.133 0.000 1.902 302 A HA -0.184 4.136 4.320 0.000 0.000 0.217 302 A C 2.523 180.158 177.584 0.084 0.000 1.181 302 A CA 1.669 53.782 52.037 0.126 0.000 0.623 302 A CB -0.603 18.453 19.000 0.094 0.000 0.818 302 A HN 0.399 nan 8.150 nan 0.000 0.443 303 A N 0.434 123.298 122.820 0.073 0.000 1.908 303 A HA -0.129 4.191 4.320 0.000 0.000 0.218 303 A C 2.515 180.125 177.584 0.043 0.000 1.181 303 A CA 2.490 54.582 52.037 0.092 0.000 0.627 303 A CB -0.999 18.088 19.000 0.145 0.000 0.818 303 A HN 0.975 nan 8.150 nan 0.000 0.445 304 S N -0.047 115.568 115.700 -0.141 0.000 2.406 304 S HA -0.145 4.325 4.470 0.000 0.000 0.228 304 S C 1.393 175.889 174.600 -0.173 0.000 1.020 304 S CA 1.264 59.187 58.200 -0.462 0.000 0.965 304 S CB -0.453 62.229 63.200 -0.863 0.000 0.798 304 S HN 0.493 nan 8.310 nan 0.000 0.488 305 D N 1.732 122.114 120.400 -0.029 0.000 2.097 305 D HA -0.025 4.615 4.640 0.000 0.000 0.195 305 D C 2.132 178.551 176.300 0.198 0.000 0.989 305 D CA 0.951 55.013 54.000 0.103 0.000 0.827 305 D CB -0.623 40.297 40.800 0.201 0.000 0.966 305 D HN 0.296 nan 8.370 nan 0.000 0.456 306 V N 0.547 120.546 119.914 0.142 0.000 2.295 306 V HA -0.227 3.893 4.120 0.000 0.000 0.246 306 V C 2.589 178.793 176.094 0.182 0.000 1.049 306 V CA 1.911 64.297 62.300 0.142 0.000 1.024 306 V CB -0.572 31.310 31.823 0.098 0.000 0.648 306 V HN 0.211 nan 8.190 nan 0.000 0.447 307 S N -0.499 115.311 115.700 0.184 0.000 2.374 307 S HA -0.257 4.213 4.470 0.000 0.000 0.227 307 S C 2.066 176.809 174.600 0.238 0.000 1.037 307 S CA 2.566 60.929 58.200 0.273 0.000 1.024 307 S CB -0.438 62.968 63.200 0.344 0.000 0.861 307 S HN 0.714 nan 8.310 nan 0.000 0.456 308 T N 2.529 117.179 114.554 0.160 0.000 2.708 308 T HA -0.041 4.309 4.350 0.000 0.000 0.266 308 T C 1.707 176.503 174.700 0.159 0.000 1.037 308 T CA 1.380 63.567 62.100 0.144 0.000 1.146 308 T CB -0.553 68.382 68.868 0.113 0.000 0.865 308 T HN 0.300 nan 8.240 nan 0.000 0.435 309 L N 0.708 122.052 121.223 0.201 0.000 2.017 309 L HA -0.047 4.293 4.340 0.000 0.000 0.208 309 L C 2.191 179.016 176.870 -0.075 0.000 1.073 309 L CA 1.690 56.489 54.840 -0.068 0.000 0.745 309 L CB -1.093 40.857 42.059 -0.182 0.000 0.894 309 L HN 0.360 nan 8.230 nan 0.000 0.432 310 Y N 0.558 120.823 120.300 -0.058 0.000 2.128 310 Y HA -0.269 4.281 4.550 0.000 0.000 0.284 310 Y C 2.650 178.531 175.900 -0.031 0.000 1.154 310 Y CA 2.070 60.146 58.100 -0.039 0.000 1.149 310 Y CB -0.452 38.011 38.460 0.006 0.000 0.976 310 Y HN 0.148 nan 8.280 nan 0.000 0.505 311 R N 0.010 120.299 120.500 -0.351 0.000 2.096 311 R HA -0.099 4.241 4.340 0.000 0.000 0.235 311 R C 2.358 178.502 176.300 -0.261 0.000 1.127 311 R CA 1.718 57.565 56.100 -0.422 0.000 0.968 311 R CB -0.408 29.772 30.300 -0.199 0.000 0.861 311 R HN 0.402 nan 8.270 nan 0.000 0.440 312 L N 0.230 121.343 121.223 -0.184 0.000 2.109 312 L HA -0.136 4.204 4.340 0.000 0.000 0.207 312 L C 2.217 178.943 176.870 -0.239 0.000 1.086 312 L CA 0.995 55.725 54.840 -0.184 0.000 0.760 312 L CB -0.331 41.621 42.059 -0.178 0.000 0.910 312 L HN 0.204 nan 8.230 nan 0.000 0.437 313 L N -0.616 120.451 121.223 -0.260 0.000 2.093 313 L HA -0.218 4.122 4.340 0.000 0.000 0.208 313 L C 2.520 179.378 176.870 -0.021 0.000 1.085 313 L CA 0.973 55.699 54.840 -0.190 0.000 0.755 313 L CB -0.285 41.712 42.059 -0.104 0.000 0.904 313 L HN 0.280 nan 8.230 nan 0.000 0.435 314 L N -0.362 120.793 121.223 -0.114 0.000 2.017 314 L HA -0.240 4.100 4.340 0.000 0.000 0.208 314 L C 2.805 179.649 176.870 -0.043 0.000 1.073 314 L CA 1.383 56.174 54.840 -0.083 0.000 0.745 314 L CB -0.306 41.593 42.059 -0.266 0.000 0.894 314 L HN 0.235 nan 8.230 nan 0.000 0.432 315 K N -0.322 120.019 120.400 -0.098 0.000 2.063 315 K HA -0.194 4.126 4.320 0.000 0.000 0.208 315 K C 2.036 178.598 176.600 -0.064 0.000 1.048 315 K CA 1.505 57.748 56.287 -0.073 0.000 0.928 315 K CB -0.337 32.111 32.500 -0.086 0.000 0.713 315 K HN 0.358 nan 8.250 nan 0.000 0.442 316 A N 0.393 123.148 122.820 -0.109 0.000 1.877 316 A HA -0.164 4.156 4.320 0.000 0.000 0.216 316 A C 2.032 179.518 177.584 -0.163 0.000 1.186 316 A CA 1.324 53.261 52.037 -0.167 0.000 0.620 316 A CB -0.620 18.199 19.000 -0.303 0.000 0.822 316 A HN 0.243 nan 8.150 nan 0.000 0.443 317 Y N -1.101 119.198 120.300 -0.002 0.000 2.176 317 Y HA 0.023 4.573 4.550 0.000 0.000 0.291 317 Y C 2.659 178.564 175.900 0.007 0.000 1.122 317 Y CA 1.666 59.781 58.100 0.024 0.000 1.128 317 Y CB -0.318 38.160 38.460 0.030 0.000 1.005 317 Y HN 0.200 nan 8.280 nan 0.000 0.509 318 R N 0.359 120.951 120.500 0.155 0.000 2.073 318 R HA -0.094 4.246 4.340 0.000 0.000 0.229 318 R C 1.315 177.639 176.300 0.041 0.000 1.120 318 R CA 1.655 57.802 56.100 0.079 0.000 0.967 318 R CB -0.008 30.318 30.300 0.044 0.000 0.862 318 R HN 0.379 nan 8.270 nan 0.000 0.436 319 E N -1.474 118.737 120.200 0.019 0.000 2.481 319 E HA 0.133 4.483 4.350 0.000 0.000 0.198 319 E C 0.408 177.006 176.600 -0.003 0.000 1.027 319 E CA 0.347 56.749 56.400 0.003 0.000 0.900 319 E CB 1.098 30.791 29.700 -0.011 0.000 0.993 319 E HN 0.547 nan 8.360 nan 0.000 0.482 320 G N 2.656 111.452 108.800 -0.006 0.000 2.203 320 G HA2 -0.308 3.652 3.960 0.000 0.000 0.263 320 G HA3 -0.308 3.652 3.960 0.000 0.000 0.263 320 G C 0.412 175.297 174.900 -0.024 0.000 1.012 320 G CA 0.042 45.133 45.100 -0.016 0.000 0.749 320 G HN 0.090 nan 8.290 nan 0.000 0.512 321 R N 0.498 120.977 120.500 -0.034 0.000 4.306 321 R HA 0.313 4.653 4.340 0.000 0.000 0.266 321 R C 1.850 178.122 176.300 -0.046 0.000 1.624 321 R CA 0.281 56.361 56.100 -0.033 0.000 1.487 321 R CB 0.081 30.362 30.300 -0.033 0.000 1.441 321 R HN 0.332 nan 8.270 nan 0.000 0.750 322 G N 1.739 110.515 108.800 -0.040 0.000 2.470 322 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 322 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 322 G C 1.314 176.212 174.900 -0.004 0.000 1.121 322 G CA 0.296 45.377 45.100 -0.031 0.000 0.766 322 G HN 0.431 nan 8.290 nan 0.000 0.553 323 E N 1.011 121.213 120.200 0.003 0.000 2.347 323 E HA -0.050 4.300 4.350 0.000 0.000 0.196 323 E C 2.234 178.845 176.600 0.018 0.000 1.008 323 E CA 0.286 56.697 56.400 0.019 0.000 0.852 323 E CB -0.557 29.152 29.700 0.016 0.000 0.783 323 E HN 0.469 nan 8.360 nan 0.000 0.505 324 L N 0.493 121.713 121.223 -0.005 0.000 2.275 324 L HA -0.064 4.277 4.340 0.000 0.000 0.215 324 L C 2.563 179.437 176.870 0.007 0.000 1.119 324 L CA 0.527 55.364 54.840 -0.005 0.000 0.790 324 L CB -0.444 41.598 42.059 -0.028 0.000 0.919 324 L HN 0.097 nan 8.230 nan 0.000 0.443 325 L N -0.333 120.884 121.223 -0.010 0.000 2.353 325 L HA -0.190 4.150 4.340 0.000 0.000 0.220 325 L C 2.164 179.143 176.870 0.181 0.000 1.133 325 L CA 0.954 55.799 54.840 0.008 0.000 0.798 325 L CB -0.394 41.625 42.059 -0.066 0.000 0.922 325 L HN 0.302 nan 8.230 nan 0.000 0.445 326 E N -0.147 120.138 120.200 0.141 0.000 2.418 326 E HA -0.142 4.208 4.350 0.000 0.000 0.197 326 E C 1.920 178.609 176.600 0.148 0.000 1.026 326 E CA 0.434 56.925 56.400 0.152 0.000 0.862 326 E CB 0.092 29.848 29.700 0.094 0.000 0.799 326 E HN 0.441 nan 8.360 nan 0.000 0.518 327 R N -0.598 119.980 120.500 0.129 0.000 2.297 327 R HA -0.014 4.326 4.340 0.000 0.000 0.197 327 R C 1.589 177.966 176.300 0.127 0.000 0.943 327 R CA 0.043 56.203 56.100 0.100 0.000 1.038 327 R CB -0.047 30.289 30.300 0.059 0.000 0.957 327 R HN 0.204 nan 8.270 nan 0.000 0.484 328 Y N 1.628 121.968 120.300 0.067 0.000 2.040 328 Y HA -0.354 4.196 4.550 0.000 0.000 0.275 328 Y C 2.183 178.132 175.900 0.082 0.000 1.171 328 Y CA 2.064 60.205 58.100 0.069 0.000 1.123 328 Y CB -0.402 38.139 38.460 0.136 0.000 0.963 328 Y HN -0.082 nan 8.280 nan 0.000 0.493 329 S N 0.395 116.104 115.700 0.014 0.000 2.359 329 S HA -0.233 4.237 4.470 0.000 0.000 0.224 329 S C 2.281 176.831 174.600 -0.083 0.000 1.035 329 S CA 1.240 59.389 58.200 -0.085 0.000 1.018 329 S CB -1.010 62.236 63.200 0.078 0.000 0.876 329 S HN 0.668 nan 8.310 nan 0.000 0.448 330 A N 1.237 124.047 122.820 -0.017 0.000 1.933 330 A HA -0.061 4.259 4.320 0.000 0.000 0.218 330 A C 2.090 179.648 177.584 -0.043 0.000 1.175 330 A CA 1.255 53.286 52.037 -0.011 0.000 0.628 330 A CB -0.689 18.319 19.000 0.012 0.000 0.814 330 A HN 0.488 nan 8.150 nan 0.000 0.444 331 I N -0.852 119.676 120.570 -0.071 0.000 2.163 331 I HA -0.288 3.882 4.170 0.000 0.000 0.240 331 I C 2.523 178.557 176.117 -0.137 0.000 1.081 331 I CA 1.125 62.376 61.300 -0.083 0.000 1.353 331 I CB -0.463 37.500 38.000 -0.062 0.000 1.054 331 I HN 0.373 nan 8.210 nan 0.000 0.407 332 C N 0.683 119.834 119.300 -0.248 0.000 2.432 332 C HA -0.133 4.327 4.460 0.000 0.000 0.277 332 C C 2.730 177.604 174.990 -0.193 0.000 1.249 332 C CA 0.550 59.404 59.018 -0.273 0.000 1.725 332 C CB -1.030 26.439 27.740 -0.452 0.000 2.028 332 C HN 0.448 nan 8.230 nan 0.000 0.477 333 L N 0.273 121.413 121.223 -0.139 0.000 2.127 333 L HA -0.177 4.163 4.340 0.000 0.000 0.211 333 L C 2.871 179.749 176.870 0.014 0.000 1.089 333 L CA 1.395 56.195 54.840 -0.067 0.000 0.757 333 L CB -0.612 41.470 42.059 0.038 0.000 0.899 333 L HN 0.375 nan 8.230 nan 0.000 0.434 334 R N -0.360 120.138 120.500 -0.003 0.000 2.083 334 R HA -0.194 4.146 4.340 0.000 0.000 0.237 334 R C 2.439 178.741 176.300 0.002 0.000 1.137 334 R CA 1.577 57.690 56.100 0.020 0.000 0.951 334 R CB -0.303 29.994 30.300 -0.006 0.000 0.851 334 R HN 0.289 nan 8.270 nan 0.000 0.434 335 R N 0.680 121.142 120.500 -0.063 0.000 2.090 335 R HA -0.021 4.319 4.340 0.000 0.000 0.228 335 R C 2.220 178.445 176.300 -0.124 0.000 1.110 335 R CA 0.924 56.972 56.100 -0.087 0.000 0.973 335 R CB -0.090 30.127 30.300 -0.138 0.000 0.869 335 R HN 0.147 nan 8.270 nan 0.000 0.440 336 I N -0.662 119.780 120.570 -0.213 0.000 2.163 336 I HA -0.307 3.863 4.170 0.000 0.000 0.243 336 I C 1.767 177.698 176.117 -0.310 0.000 1.085 336 I CA 1.572 62.647 61.300 -0.376 0.000 1.347 336 I CB -0.286 37.379 38.000 -0.560 0.000 1.044 336 I HN 0.315 nan 8.210 nan 0.000 0.408 337 W N 1.256 122.467 121.300 -0.148 0.000 2.363 337 W HA -0.170 4.490 4.660 0.000 0.000 0.296 337 W C 2.594 179.075 176.519 -0.064 0.000 1.212 337 W CA 0.879 58.147 57.345 -0.127 0.000 1.260 337 W CB -0.093 29.270 29.460 -0.160 0.000 1.131 337 W HN -0.038 nan 8.180 nan 0.000 0.530 338 K N -0.285 120.211 120.400 0.160 0.000 2.097 338 K HA -0.079 4.241 4.320 0.000 0.000 0.205 338 K C 2.207 178.893 176.600 0.142 0.000 1.050 338 K CA 1.270 57.635 56.287 0.129 0.000 0.938 338 K CB -0.440 32.099 32.500 0.065 0.000 0.718 338 K HN 0.089 nan 8.250 nan 0.000 0.442 339 A N 1.522 124.386 122.820 0.074 0.000 1.929 339 A HA -0.144 4.177 4.320 0.000 0.000 0.216 339 A C 1.897 179.569 177.584 0.147 0.000 1.176 339 A CA 1.186 53.285 52.037 0.104 0.000 0.628 339 A CB -0.173 18.824 19.000 -0.005 0.000 0.816 339 A HN 0.144 nan 8.150 nan 0.000 0.444 340 E N -0.264 119.975 120.200 0.066 0.000 2.077 340 E HA -0.198 4.152 4.350 0.000 0.000 0.193 340 E C 2.219 178.988 176.600 0.283 0.000 0.989 340 E CA 0.980 57.436 56.400 0.093 0.000 0.800 340 E CB -0.343 29.316 29.700 -0.068 0.000 0.746 340 E HN 0.615 nan 8.360 nan 0.000 0.452 341 R N 0.073 120.771 120.500 0.331 0.000 2.083 341 R HA -0.162 4.178 4.340 0.000 0.000 0.237 341 R C 2.341 178.968 176.300 0.544 0.000 1.137 341 R CA 1.239 57.604 56.100 0.441 0.000 0.951 341 R CB -0.421 30.073 30.300 0.323 0.000 0.851 341 R HN 0.125 nan 8.270 nan 0.000 0.434 342 F N 1.346 121.450 119.950 0.257 0.000 2.102 342 F HA -0.135 4.392 4.527 0.000 0.000 0.298 342 F C 2.244 178.198 175.800 0.257 0.000 1.105 342 F CA 1.843 59.979 58.000 0.226 0.000 1.239 342 F CB -0.439 38.632 39.000 0.119 0.000 0.991 342 F HN -0.039 nan 8.300 nan 0.000 0.474 343 S N -0.433 115.319 115.700 0.087 0.000 2.399 343 S HA -0.234 4.236 4.470 0.000 0.000 0.231 343 S C 1.586 176.175 174.600 -0.019 0.000 1.022 343 S CA 1.225 59.384 58.200 -0.069 0.000 0.983 343 S CB -0.970 62.244 63.200 0.024 0.000 0.803 343 S HN 0.749 nan 8.310 nan 0.000 0.480 344 W N 1.044 122.362 121.300 0.030 0.000 2.381 344 W HA -0.083 4.578 4.660 0.000 0.000 0.301 344 W C 1.931 178.494 176.519 0.074 0.000 1.205 344 W CA 0.800 58.206 57.345 0.101 0.000 1.285 344 W CB -0.703 28.873 29.460 0.194 0.000 1.133 344 W HN 0.361 nan 8.180 nan 0.000 0.521 345 W N 1.092 122.110 121.300 -0.469 0.000 2.355 345 W HA -0.252 4.408 4.660 0.000 0.000 0.309 345 W C 2.354 178.520 176.519 -0.589 0.000 1.206 345 W CA 2.827 59.717 57.345 -0.758 0.000 1.284 345 W CB -0.650 28.595 29.460 -0.360 0.000 1.145 345 W HN -0.201 nan 8.180 nan 0.000 0.502 346 M N -0.006 119.311 119.600 -0.472 0.000 2.108 346 M HA -0.197 4.283 4.480 0.000 0.000 0.261 346 M C 1.840 177.857 176.300 -0.472 0.000 1.066 346 M CA 2.258 57.212 55.300 -0.578 0.000 1.107 346 M CB -1.816 30.468 32.600 -0.527 0.000 1.356 346 M HN -0.019 nan 8.290 nan 0.000 0.406 347 T N 0.771 115.114 114.554 -0.351 0.000 2.708 347 T HA -0.107 4.243 4.350 0.000 0.000 0.266 347 T C 1.940 176.623 174.700 -0.029 0.000 1.037 347 T CA 2.063 64.065 62.100 -0.164 0.000 1.146 347 T CB -0.379 68.260 68.868 -0.382 0.000 0.865 347 T HN 0.600 nan 8.240 nan 0.000 0.435 348 S N 1.746 117.266 115.700 -0.301 0.000 2.423 348 S HA -0.073 4.397 4.470 0.000 0.000 0.231 348 S C 2.209 176.639 174.600 -0.283 0.000 1.014 348 S CA 1.088 59.157 58.200 -0.220 0.000 0.965 348 S CB -0.717 62.106 63.200 -0.628 0.000 0.785 348 S HN 0.493 nan 8.310 nan 0.000 0.495 349 V N -1.394 118.171 119.914 -0.583 0.000 3.354 349 V HA 0.373 4.493 4.120 0.000 0.000 0.258 349 V C 1.916 177.809 176.094 -0.335 0.000 1.159 349 V CA 0.578 62.541 62.300 -0.562 0.000 1.125 349 V CB -0.746 30.488 31.823 -0.982 0.000 0.774 349 V HN 0.466 nan 8.190 nan 0.000 0.464 350 L N -0.778 120.286 121.223 -0.264 0.000 2.463 350 L HA 0.379 4.719 4.340 0.000 0.000 0.219 350 L C 0.894 177.650 176.870 -0.189 0.000 1.088 350 L CA 0.180 54.912 54.840 -0.181 0.000 0.849 350 L CB -0.134 41.815 42.059 -0.184 0.000 1.012 350 L HN 0.385 nan 8.230 nan 0.000 0.468 351 H N -0.401 118.583 119.070 -0.143 0.000 2.496 351 H HA 0.419 4.975 4.556 0.000 0.000 0.342 351 H C -0.239 175.002 175.328 -0.144 0.000 1.170 351 H CA -0.715 55.150 56.048 -0.305 0.000 1.274 351 H CB 0.807 30.071 29.762 -0.829 0.000 1.538 351 H HN -0.235 nan 8.280 nan 0.000 0.542 352 R N 1.739 122.176 120.500 -0.104 0.000 2.255 352 R HA 0.246 4.587 4.340 0.000 0.000 0.326 352 R C -1.102 175.208 176.300 0.017 0.000 0.986 352 R CA -0.592 55.531 56.100 0.039 0.000 0.847 352 R CB -0.229 30.087 30.300 0.025 0.000 1.111 352 R HN 0.415 nan 8.270 nan 0.000 0.452 353 F N 4.282 124.316 119.950 0.140 0.000 2.385 353 F HA 0.376 4.903 4.527 0.000 0.000 0.336 353 F C -1.198 174.702 175.800 0.167 0.000 1.100 353 F CA -2.053 56.088 58.000 0.235 0.000 1.116 353 F CB 0.682 39.812 39.000 0.217 0.000 1.166 353 F HN 0.331 nan 8.300 nan 0.000 0.511 354 P HA 0.096 nan 4.420 nan 0.000 0.272 354 P C -0.766 176.651 177.300 0.195 0.000 1.223 354 P CA -0.218 63.007 63.100 0.209 0.000 0.784 354 P CB 0.519 32.326 31.700 0.178 0.000 0.923 355 D N -1.331 119.154 120.400 0.142 0.000 2.802 355 D HA -0.151 4.489 4.640 0.000 0.000 0.229 355 D C -1.037 175.338 176.300 0.124 0.000 1.203 355 D CA 0.792 54.863 54.000 0.118 0.000 0.712 355 D CB -2.651 38.209 40.800 0.100 0.000 0.973 355 D HN 0.185 nan 8.370 nan 0.000 0.407 356 T N 0.865 115.495 114.554 0.127 0.000 2.767 356 T HA 0.447 4.797 4.350 0.000 0.000 0.284 356 T C 0.085 174.841 174.700 0.093 0.000 0.973 356 T CA -0.502 61.667 62.100 0.116 0.000 0.996 356 T CB 1.118 70.064 68.868 0.131 0.000 0.927 356 T HN 0.458 nan 8.240 nan 0.000 0.456 357 D N 2.056 122.513 120.400 0.094 0.000 2.358 357 D HA 0.372 5.012 4.640 0.000 0.000 0.244 357 D C 1.396 177.756 176.300 0.101 0.000 1.163 357 D CA -0.640 53.419 54.000 0.098 0.000 0.945 357 D CB 0.534 41.399 40.800 0.108 0.000 1.152 357 D HN 0.391 nan 8.370 nan 0.000 0.451 358 A N 0.776 123.657 122.820 0.102 0.000 1.917 358 A HA -0.190 4.130 4.320 0.000 0.000 0.219 358 A C 1.896 179.543 177.584 0.104 0.000 1.182 358 A CA 1.452 53.543 52.037 0.090 0.000 0.633 358 A CB -1.151 17.902 19.000 0.088 0.000 0.819 358 A HN 0.617 nan 8.150 nan 0.000 0.448 359 F N 1.360 121.324 119.950 0.023 0.000 2.069 359 F HA -0.184 4.343 4.527 0.000 0.000 0.298 359 F C 2.639 178.451 175.800 0.019 0.000 1.113 359 F CA 2.011 60.023 58.000 0.021 0.000 1.214 359 F CB -0.571 38.440 39.000 0.019 0.000 0.978 359 F HN 0.205 nan 8.300 nan 0.000 0.474 360 S N -0.094 115.615 115.700 0.014 0.000 2.370 360 S HA -0.273 4.197 4.470 0.000 0.000 0.226 360 S C 1.910 176.437 174.600 -0.123 0.000 1.033 360 S CA 1.536 59.688 58.200 -0.080 0.000 1.011 360 S CB -0.478 62.738 63.200 0.026 0.000 0.852 360 S HN 0.528 nan 8.310 nan 0.000 0.457 361 Q N 0.243 120.007 119.800 -0.059 0.000 2.084 361 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 361 Q C 2.460 178.410 176.000 -0.085 0.000 0.978 361 Q CA 0.925 56.702 55.803 -0.043 0.000 0.844 361 Q CB -0.050 28.687 28.738 -0.001 0.000 0.898 361 Q HN 0.245 nan 8.270 nan 0.000 0.426 362 R N 0.252 120.674 120.500 -0.129 0.000 2.092 362 R HA -0.064 4.276 4.340 0.000 0.000 0.231 362 R C 2.110 178.289 176.300 -0.203 0.000 1.119 362 R CA 0.805 56.820 56.100 -0.142 0.000 0.970 362 R CB -0.297 29.915 30.300 -0.146 0.000 0.864 362 R HN 0.311 nan 8.270 nan 0.000 0.440 363 I N 1.083 121.447 120.570 -0.343 0.000 2.315 363 I HA -0.249 3.921 4.170 0.000 0.000 0.248 363 I C 2.530 178.555 176.117 -0.152 0.000 1.117 363 I CA 1.130 62.253 61.300 -0.294 0.000 1.404 363 I CB -0.964 36.802 38.000 -0.390 0.000 1.071 363 I HN 0.284 nan 8.210 nan 0.000 0.419 364 Q N 0.727 120.437 119.800 -0.149 0.000 2.050 364 Q HA -0.277 4.063 4.340 0.000 0.000 0.202 364 Q C 2.283 178.204 176.000 -0.132 0.000 0.980 364 Q CA 1.932 57.651 55.803 -0.141 0.000 0.840 364 Q CB -0.089 28.579 28.738 -0.117 0.000 0.898 364 Q HN 0.518 nan 8.270 nan 0.000 0.424 365 Q N -0.689 119.058 119.800 -0.087 0.000 2.084 365 Q HA -0.140 4.201 4.340 0.000 0.000 0.202 365 Q C 1.739 177.719 176.000 -0.033 0.000 0.978 365 Q CA 1.927 57.701 55.803 -0.048 0.000 0.844 365 Q CB 0.070 28.829 28.738 0.035 0.000 0.898 365 Q HN 0.413 nan 8.270 nan 0.000 0.426 366 T N 1.104 115.651 114.554 -0.011 0.000 2.867 366 T HA -0.100 4.250 4.350 0.000 0.000 0.268 366 T C 1.421 176.186 174.700 0.107 0.000 1.057 366 T CA 0.975 63.101 62.100 0.044 0.000 1.136 366 T CB -0.072 68.804 68.868 0.013 0.000 0.874 366 T HN 0.307 nan 8.240 nan 0.000 0.466 367 E N 1.090 121.345 120.200 0.093 0.000 2.051 367 E HA -0.051 4.299 4.350 0.000 0.000 0.192 367 E C 2.292 179.062 176.600 0.284 0.000 0.991 367 E CA 0.864 57.431 56.400 0.279 0.000 0.799 367 E CB -0.330 29.457 29.700 0.145 0.000 0.748 367 E HN 0.469 nan 8.360 nan 0.000 0.449 368 L N 0.745 121.924 121.223 -0.074 0.000 2.017 368 L HA -0.190 4.151 4.340 0.000 0.000 0.208 368 L C 2.442 179.213 176.870 -0.166 0.000 1.073 368 L CA 1.253 55.892 54.840 -0.335 0.000 0.745 368 L CB -0.394 41.006 42.059 -1.099 0.000 0.894 368 L HN 0.097 nan 8.230 nan 0.000 0.432 369 E N -0.867 119.311 120.200 -0.038 0.000 2.085 369 E HA -0.283 4.067 4.350 0.000 0.000 0.194 369 E C 1.974 178.674 176.600 0.167 0.000 0.994 369 E CA 1.694 58.207 56.400 0.188 0.000 0.801 369 E CB -0.189 29.644 29.700 0.221 0.000 0.743 369 E HN 0.429 nan 8.360 nan 0.000 0.453 370 Y N 0.085 120.430 120.300 0.074 0.000 2.130 370 Y HA -0.252 4.298 4.550 0.000 0.000 0.287 370 Y C 1.834 177.719 175.900 -0.024 0.000 1.124 370 Y CA 1.548 59.646 58.100 -0.002 0.000 1.118 370 Y CB -0.595 37.817 38.460 -0.080 0.000 0.994 370 Y HN 0.011 nan 8.280 nan 0.000 0.497 371 Y N -0.677 119.548 120.300 -0.125 0.000 2.333 371 Y HA -0.182 4.368 4.550 0.000 0.000 0.290 371 Y C 1.996 177.814 175.900 -0.137 0.000 1.144 371 Y CA 0.990 58.972 58.100 -0.196 0.000 1.228 371 Y CB -0.289 38.248 38.460 0.128 0.000 0.985 371 Y HN 0.174 nan 8.280 nan 0.000 0.542 372 L N -1.583 119.693 121.223 0.088 0.000 2.558 372 L HA 0.142 4.482 4.340 0.000 0.000 0.225 372 L C 2.114 179.008 176.870 0.039 0.000 1.128 372 L CA 1.106 56.001 54.840 0.092 0.000 0.868 372 L CB -0.677 41.488 42.059 0.176 0.000 1.006 372 L HN 0.169 nan 8.230 nan 0.000 0.454 373 G N -2.459 106.320 108.800 -0.035 0.000 3.192 373 G HA2 0.088 4.048 3.960 0.000 0.000 0.239 373 G HA3 0.088 4.048 3.960 0.000 0.000 0.239 373 G C 0.416 175.252 174.900 -0.107 0.000 1.084 373 G CA 0.346 45.425 45.100 -0.034 0.000 0.784 373 G HN 0.245 nan 8.290 nan 0.000 0.540 374 S N -0.196 115.357 115.700 -0.245 0.000 2.472 374 S HA 0.370 4.840 4.470 0.000 0.000 0.303 374 S C 0.944 175.437 174.600 -0.178 0.000 1.099 374 S CA -0.455 57.589 58.200 -0.261 0.000 1.077 374 S CB 1.681 64.542 63.200 -0.566 0.000 1.031 374 S HN 0.079 nan 8.310 nan 0.000 0.487 375 E N 3.115 123.256 120.200 -0.099 0.000 2.110 375 E HA -0.110 4.240 4.350 0.000 0.000 0.193 375 E C 2.080 178.642 176.600 -0.063 0.000 0.988 375 E CA 1.437 57.802 56.400 -0.059 0.000 0.804 375 E CB -0.386 29.295 29.700 -0.032 0.000 0.745 375 E HN 0.775 nan 8.360 nan 0.000 0.458 376 A N 0.840 123.613 122.820 -0.078 0.000 1.929 376 A HA -0.009 4.311 4.320 0.000 0.000 0.216 376 A C 2.437 179.975 177.584 -0.077 0.000 1.176 376 A CA 1.611 53.615 52.037 -0.054 0.000 0.628 376 A CB -0.801 18.185 19.000 -0.023 0.000 0.816 376 A HN 0.322 nan 8.150 nan 0.000 0.444 377 G N 0.029 108.699 108.800 -0.218 0.000 2.404 377 G HA2 -0.154 3.806 3.960 0.000 0.000 0.215 377 G HA3 -0.154 3.806 3.960 0.000 0.000 0.215 377 G C 1.546 176.462 174.900 0.027 0.000 1.174 377 G CA 1.011 45.975 45.100 -0.226 0.000 0.780 377 G HN 0.413 nan 8.290 nan 0.000 0.537 378 L N 0.786 121.991 121.223 -0.030 0.000 2.042 378 L HA -0.101 4.239 4.340 0.000 0.000 0.210 378 L C 3.395 180.279 176.870 0.023 0.000 1.076 378 L CA 1.082 55.934 54.840 0.021 0.000 0.749 378 L CB -0.362 41.697 42.059 -0.000 0.000 0.893 378 L HN 0.311 nan 8.230 nan 0.000 0.432 379 A N 0.014 122.836 122.820 0.003 0.000 1.972 379 A HA -0.206 4.114 4.320 0.000 0.000 0.219 379 A C 2.444 180.024 177.584 -0.007 0.000 1.169 379 A CA 2.106 54.143 52.037 -0.000 0.000 0.635 379 A CB -0.904 18.093 19.000 -0.006 0.000 0.810 379 A HN 0.544 nan 8.150 nan 0.000 0.446 380 T N -1.406 113.152 114.554 0.007 0.000 2.821 380 T HA -0.060 4.290 4.350 0.000 0.000 0.267 380 T C 1.822 176.475 174.700 -0.078 0.000 1.046 380 T CA 1.396 63.481 62.100 -0.025 0.000 1.139 380 T CB -0.575 68.305 68.868 0.019 0.000 0.871 380 T HN 0.363 nan 8.240 nan 0.000 0.454 381 I N 2.031 122.594 120.570 -0.013 0.000 2.163 381 I HA -0.049 4.121 4.170 0.000 0.000 0.240 381 I C 3.280 179.406 176.117 0.014 0.000 1.081 381 I CA 1.153 62.493 61.300 0.067 0.000 1.353 381 I CB -0.767 37.334 38.000 0.167 0.000 1.054 381 I HN 0.325 nan 8.210 nan 0.000 0.407 382 A N 1.616 124.450 122.820 0.023 0.000 1.865 382 A HA -0.278 4.042 4.320 0.000 0.000 0.217 382 A C 2.246 179.828 177.584 -0.003 0.000 1.191 382 A CA 2.275 54.332 52.037 0.035 0.000 0.623 382 A CB -0.951 18.065 19.000 0.028 0.000 0.826 382 A HN 0.665 nan 8.150 nan 0.000 0.444 383 E N -0.701 119.467 120.200 -0.053 0.000 2.204 383 E HA -0.182 4.168 4.350 0.000 0.000 0.195 383 E C 1.602 178.104 176.600 -0.164 0.000 0.990 383 E CA 1.235 57.590 56.400 -0.075 0.000 0.821 383 E CB -0.376 29.286 29.700 -0.062 0.000 0.750 383 E HN 0.597 nan 8.360 nan 0.000 0.477 384 N N -0.222 118.275 118.700 -0.337 0.000 2.250 384 N HA -0.107 4.633 4.740 0.000 0.000 0.181 384 N C 1.519 176.611 175.510 -0.697 0.000 1.017 384 N CA 0.872 53.515 53.050 -0.678 0.000 0.866 384 N CB -0.181 37.504 38.487 -1.336 0.000 0.985 384 N HN 0.238 nan 8.380 nan 0.000 0.429 385 Y N 2.184 122.147 120.300 -0.562 0.000 2.200 385 Y HA -0.162 4.388 4.550 0.000 0.000 0.290 385 Y C 2.352 178.232 175.900 -0.033 0.000 1.137 385 Y CA 1.180 59.190 58.100 -0.151 0.000 1.163 385 Y CB -0.151 38.346 38.460 0.062 0.000 0.988 385 Y HN -0.109 nan 8.280 nan 0.000 0.518 386 V N -1.889 118.075 119.914 0.083 0.000 2.970 386 V HA 0.295 4.415 4.120 0.000 0.000 0.260 386 V C 0.866 176.956 176.094 -0.007 0.000 1.100 386 V CA 0.698 63.036 62.300 0.064 0.000 1.122 386 V CB -1.220 30.648 31.823 0.077 0.000 0.721 386 V HN 0.623 nan 8.190 nan 0.000 0.483 387 G N 0.303 109.066 108.800 -0.062 0.000 3.225 387 G HA2 0.020 3.980 3.960 0.000 0.000 0.686 387 G HA3 0.020 3.980 3.960 0.000 0.000 0.686 387 G C -1.047 173.848 174.900 -0.009 0.000 1.105 387 G CA -0.430 44.651 45.100 -0.033 0.000 0.831 387 G HN 0.341 nan 8.290 nan 0.000 0.578 388 L N 4.054 125.267 121.223 -0.015 0.000 2.464 388 L HA 0.495 4.835 4.340 0.000 0.000 0.264 388 L C -0.784 176.133 176.870 0.079 0.000 1.199 388 L CA -1.667 53.176 54.840 0.004 0.000 0.818 388 L CB -0.079 41.972 42.059 -0.013 0.000 1.102 388 L HN 0.575 nan 8.230 nan 0.000 0.473 389 P HA -0.014 nan 4.420 nan 0.000 0.267 389 P C -0.960 176.475 177.300 0.225 0.000 1.200 389 P CA -0.098 63.074 63.100 0.119 0.000 0.772 389 P CB 0.242 31.976 31.700 0.057 0.000 0.855 390 Y N 0.081 120.378 120.300 -0.005 0.000 2.326 390 Y HA 0.176 4.726 4.550 0.000 0.000 0.333 390 Y C 1.442 177.341 175.900 -0.002 0.000 1.240 390 Y CA -0.525 57.574 58.100 -0.001 0.000 1.365 390 Y CB 0.152 38.618 38.460 0.011 0.000 1.289 390 Y HN 0.432 nan 8.280 nan 0.000 0.548 391 E N 1.354 121.633 120.200 0.132 0.000 2.283 391 E HA 0.066 4.416 4.350 0.000 0.000 0.278 391 E C 0.722 177.370 176.600 0.081 0.000 1.027 391 E CA -0.180 56.264 56.400 0.072 0.000 0.843 391 E CB 0.765 30.478 29.700 0.022 0.000 1.062 391 E HN 0.779 nan 8.360 nan 0.000 0.401 392 E N 4.994 125.228 120.200 0.057 0.000 2.058 392 E HA -0.151 4.199 4.350 0.000 0.000 0.194 392 E C 0.127 176.747 176.600 0.033 0.000 0.997 392 E CA 0.925 57.352 56.400 0.045 0.000 0.801 392 E CB -0.186 29.530 29.700 0.028 0.000 0.746 392 E HN 0.523 nan 8.360 nan 0.000 0.450 393 I N 0.942 121.526 120.570 0.023 0.000 8.129 393 I HA -0.226 3.944 4.170 0.000 0.000 0.310 393 I C -0.355 175.765 176.117 0.005 0.000 1.855 393 I CA 0.450 61.757 61.300 0.012 0.000 2.035 393 I CB -0.407 37.598 38.000 0.008 0.000 3.774 393 I HN 0.510 nan 8.210 nan 0.000 0.173 394 E N 0.000 120.202 120.200 0.003 0.000 2.725 394 E HA 0.000 4.350 4.350 0.000 0.000 0.291 394 E CA 0.000 56.401 56.400 0.001 0.000 0.976 394 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 394 E HN 0.000 nan 8.360 nan 0.000 0.440