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 1doe_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 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.333 55.300 0.056 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 K N 2.065 122.499 120.400 0.058 0.000 2.523 2 K HA 0.881 5.201 4.320 0.000 0.000 0.257 2 K C -1.772 174.860 176.600 0.054 0.000 0.932 2 K CA -0.185 56.135 56.287 0.056 0.000 0.812 2 K CB 2.829 35.352 32.500 0.037 0.000 1.326 2 K HN 0.705 nan 8.250 nan 0.000 0.433 3 T N 0.853 115.443 114.554 0.060 0.000 2.718 3 T HA 0.292 4.643 4.350 0.000 0.000 0.296 3 T C -0.301 174.436 174.700 0.060 0.000 1.183 3 T CA -0.345 61.785 62.100 0.050 0.000 1.014 3 T CB 1.498 70.396 68.868 0.050 0.000 1.406 3 T HN 0.638 nan 8.240 nan 0.000 0.507 4 Q N -0.261 119.566 119.800 0.045 0.000 2.178 4 Q HA 0.297 4.637 4.340 0.000 0.000 0.195 4 Q C -0.082 176.026 176.000 0.180 0.000 0.960 4 Q CA 0.743 56.595 55.803 0.082 0.000 0.843 4 Q CB 0.454 29.125 28.738 -0.113 0.000 0.927 4 Q HN 0.343 nan 8.270 nan 0.000 0.487 5 V N 1.271 121.263 119.914 0.129 0.000 2.407 5 V HA 0.497 4.617 4.120 0.000 0.000 0.291 5 V C -0.738 175.421 176.094 0.108 0.000 1.018 5 V CA -0.756 61.651 62.300 0.177 0.000 0.842 5 V CB 1.283 33.201 31.823 0.159 0.000 0.996 5 V HN 0.218 nan 8.190 nan 0.000 0.426 6 A N 6.661 129.550 122.820 0.115 0.000 2.328 6 A HA 0.827 5.147 4.320 0.000 0.000 0.284 6 A C -0.464 177.146 177.584 0.043 0.000 1.160 6 A CA -0.272 51.803 52.037 0.062 0.000 0.818 6 A CB 0.215 19.257 19.000 0.070 0.000 1.087 6 A HN 0.789 nan 8.150 nan 0.000 0.504 7 I N 3.833 124.400 120.570 -0.005 0.000 2.389 7 I HA 0.250 4.420 4.170 0.000 0.000 0.288 7 I C -0.778 175.302 176.117 -0.061 0.000 0.999 7 I CA -0.595 60.694 61.300 -0.019 0.000 1.129 7 I CB 1.585 39.570 38.000 -0.025 0.000 1.288 7 I HN 0.400 nan 8.210 nan 0.000 0.444 8 I N 5.475 126.016 120.570 -0.047 0.000 2.297 8 I HA 0.527 4.698 4.170 0.000 0.000 0.291 8 I C 0.701 176.777 176.117 -0.068 0.000 1.033 8 I CA -0.236 61.020 61.300 -0.073 0.000 1.253 8 I CB 0.123 38.091 38.000 -0.053 0.000 1.396 8 I HN 0.820 nan 8.210 nan 0.000 0.476 9 G N 4.809 113.551 108.800 -0.097 0.000 3.225 9 G HA2 0.166 4.126 3.960 0.000 0.000 0.686 9 G HA3 0.166 4.126 3.960 0.000 0.000 0.686 9 G C -0.279 174.575 174.900 -0.076 0.000 1.105 9 G CA -0.384 44.670 45.100 -0.076 0.000 0.831 9 G HN 0.957 nan 8.290 nan 0.000 0.578 10 A N 1.676 124.452 122.820 -0.074 0.000 3.003 10 A HA 0.782 5.103 4.320 0.000 0.000 0.301 10 A C 1.339 178.937 177.584 0.025 0.000 1.280 10 A CA 1.112 53.120 52.037 -0.049 0.000 0.973 10 A CB -0.211 18.721 19.000 -0.114 0.000 1.110 10 A HN 2.084 nan 8.150 nan 0.000 0.590 11 G N -0.155 108.659 108.800 0.024 0.000 2.531 11 G HA2 0.449 4.409 3.960 0.000 0.000 0.281 11 G HA3 0.449 4.409 3.960 0.000 0.000 0.281 11 G C -1.353 173.570 174.900 0.038 0.000 1.382 11 G CA -1.121 44.005 45.100 0.045 0.000 1.045 11 G HN 0.096 nan 8.290 nan 0.000 0.533 12 P HA -0.141 nan 4.420 nan 0.000 0.215 12 P C 2.288 179.610 177.300 0.036 0.000 1.163 12 P CA 2.201 65.326 63.100 0.043 0.000 0.894 12 P CB 0.014 31.744 31.700 0.049 0.000 0.791 13 S N -0.376 115.345 115.700 0.036 0.000 2.365 13 S HA -0.182 4.289 4.470 0.000 0.000 0.221 13 S C 2.266 176.879 174.600 0.021 0.000 1.037 13 S CA 1.818 60.039 58.200 0.035 0.000 1.060 13 S CB -1.801 61.421 63.200 0.036 0.000 0.974 13 S HN 0.309 nan 8.310 nan 0.000 0.427 14 G N 1.565 110.370 108.800 0.009 0.000 2.446 14 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 14 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 14 G C 1.402 176.294 174.900 -0.014 0.000 1.168 14 G CA 0.955 46.050 45.100 -0.009 0.000 0.771 14 G HN 0.415 nan 8.290 nan 0.000 0.551 15 L N -0.493 120.726 121.223 -0.007 0.000 2.027 15 L HA -0.003 4.337 4.340 0.000 0.000 0.206 15 L C 2.685 179.548 176.870 -0.012 0.000 1.074 15 L CA 0.505 55.340 54.840 -0.008 0.000 0.745 15 L CB -0.478 41.588 42.059 0.012 0.000 0.898 15 L HN 0.214 nan 8.230 nan 0.000 0.433 16 L N -0.263 120.959 121.223 -0.003 0.000 2.017 16 L HA -0.219 4.122 4.340 0.000 0.000 0.208 16 L C 2.337 179.179 176.870 -0.047 0.000 1.073 16 L CA 1.657 56.488 54.840 -0.016 0.000 0.745 16 L CB -0.633 41.431 42.059 0.008 0.000 0.894 16 L HN 0.130 nan 8.230 nan 0.000 0.432 17 L N -0.067 121.142 121.223 -0.024 0.000 1.989 17 L HA -0.063 4.277 4.340 0.000 0.000 0.211 17 L C 2.378 179.226 176.870 -0.038 0.000 1.071 17 L CA 2.263 57.088 54.840 -0.025 0.000 0.749 17 L CB -1.601 40.464 42.059 0.011 0.000 0.890 17 L HN 0.326 nan 8.230 nan 0.000 0.431 18 G N -1.597 107.189 108.800 -0.023 0.000 2.440 18 G HA2 -0.361 3.600 3.960 0.000 0.000 0.218 18 G HA3 -0.361 3.600 3.960 0.000 0.000 0.218 18 G C 1.524 176.419 174.900 -0.008 0.000 1.154 18 G CA 0.930 46.023 45.100 -0.013 0.000 0.767 18 G HN 0.471 nan 8.290 nan 0.000 0.552 19 Q N 0.029 119.807 119.800 -0.036 0.000 2.079 19 Q HA 0.097 4.437 4.340 0.000 0.000 0.200 19 Q C 2.599 178.566 176.000 -0.056 0.000 0.974 19 Q CA 0.968 56.752 55.803 -0.030 0.000 0.840 19 Q CB -0.407 28.305 28.738 -0.042 0.000 0.898 19 Q HN 0.525 nan 8.270 nan 0.000 0.430 20 L N -0.521 120.592 121.223 -0.183 0.000 2.017 20 L HA -0.210 4.130 4.340 0.000 0.000 0.208 20 L C 2.294 179.020 176.870 -0.241 0.000 1.073 20 L CA 1.110 55.693 54.840 -0.428 0.000 0.745 20 L CB -0.561 40.938 42.059 -0.933 0.000 0.894 20 L HN 0.264 nan 8.230 nan 0.000 0.432 21 L N -1.117 120.059 121.223 -0.078 0.000 2.042 21 L HA -0.279 4.061 4.340 0.000 0.000 0.210 21 L C 2.675 179.579 176.870 0.057 0.000 1.076 21 L CA 1.463 56.347 54.840 0.074 0.000 0.749 21 L CB -0.760 41.340 42.059 0.068 0.000 0.893 21 L HN 0.333 nan 8.230 nan 0.000 0.432 22 H N 0.601 119.652 119.070 -0.031 0.000 2.321 22 H HA -0.156 4.400 4.556 0.000 0.000 0.300 22 H C 2.225 177.544 175.328 -0.014 0.000 1.087 22 H CA 1.700 57.732 56.048 -0.026 0.000 1.319 22 H CB 0.148 29.893 29.762 -0.029 0.000 1.379 22 H HN 0.062 nan 8.280 nan 0.000 0.501 23 K N -0.319 120.112 120.400 0.051 0.000 2.211 23 K HA -0.081 4.240 4.320 0.000 0.000 0.204 23 K C 1.902 178.490 176.600 -0.020 0.000 1.047 23 K CA 0.899 57.189 56.287 0.005 0.000 0.935 23 K CB -0.007 32.510 32.500 0.028 0.000 0.728 23 K HN 0.408 nan 8.250 nan 0.000 0.452 24 A N 0.031 122.860 122.820 0.016 0.000 2.275 24 A HA 0.228 4.548 4.320 0.000 0.000 0.212 24 A C 1.262 178.829 177.584 -0.027 0.000 1.201 24 A CA 0.787 52.852 52.037 0.046 0.000 0.843 24 A CB 0.100 19.206 19.000 0.175 0.000 0.873 24 A HN 0.374 nan 8.150 nan 0.000 0.492 25 G N -0.864 107.870 108.800 -0.110 0.000 2.131 25 G HA2 -0.179 3.781 3.960 0.000 0.000 0.223 25 G HA3 -0.179 3.781 3.960 0.000 0.000 0.223 25 G C -0.047 174.761 174.900 -0.152 0.000 0.990 25 G CA 0.111 45.123 45.100 -0.146 0.000 0.671 25 G HN 0.430 nan 8.290 nan 0.000 0.521 26 I N 2.048 122.529 120.570 -0.147 0.000 2.307 26 I HA 0.265 4.435 4.170 0.000 0.000 0.289 26 I C -0.332 175.700 176.117 -0.141 0.000 1.021 26 I CA -0.965 60.201 61.300 -0.223 0.000 1.224 26 I CB 0.941 38.799 38.000 -0.238 0.000 1.376 26 I HN -0.048 nan 8.210 nan 0.000 0.470 27 D N 5.978 126.295 120.400 -0.138 0.000 2.443 27 D HA 0.124 4.764 4.640 0.000 0.000 0.239 27 D C -0.366 175.925 176.300 -0.016 0.000 1.136 27 D CA 0.487 54.463 54.000 -0.040 0.000 0.879 27 D CB 0.682 41.464 40.800 -0.030 0.000 1.195 27 D HN 0.666 nan 8.370 nan 0.000 0.443 28 N N -1.214 117.504 118.700 0.031 0.000 2.367 28 N HA 0.498 5.238 4.740 0.000 0.000 0.278 28 N C -1.840 173.679 175.510 0.015 0.000 1.117 28 N CA -0.907 52.159 53.050 0.027 0.000 0.867 28 N CB 1.397 39.902 38.487 0.030 0.000 1.649 28 N HN 0.059 nan 8.380 nan 0.000 0.479 29 V N 1.844 121.758 119.914 -0.001 0.000 2.604 29 V HA 0.514 4.634 4.120 0.000 0.000 0.305 29 V C -0.337 175.711 176.094 -0.078 0.000 1.043 29 V CA -0.674 61.605 62.300 -0.036 0.000 0.888 29 V CB 1.433 33.241 31.823 -0.025 0.000 0.995 29 V HN 0.698 nan 8.190 nan 0.000 0.429 30 I N 5.297 125.791 120.570 -0.127 0.000 2.377 30 I HA 0.449 4.619 4.170 0.000 0.000 0.293 30 I C -0.680 175.275 176.117 -0.271 0.000 0.987 30 I CA -0.485 60.710 61.300 -0.175 0.000 1.185 30 I CB 1.605 39.495 38.000 -0.184 0.000 1.341 30 I HN 0.309 nan 8.210 nan 0.000 0.455 31 L N 5.737 126.794 121.223 -0.276 0.000 2.305 31 L HA 0.480 4.820 4.340 0.000 0.000 0.284 31 L C -0.496 176.199 176.870 -0.291 0.000 1.013 31 L CA -0.503 54.126 54.840 -0.352 0.000 0.819 31 L CB 1.581 43.405 42.059 -0.392 0.000 1.227 31 L HN 0.517 nan 8.230 nan 0.000 0.417 32 E N 2.801 122.803 120.200 -0.329 0.000 2.210 32 E HA 0.258 4.608 4.350 0.000 0.000 0.266 32 E C 0.435 176.963 176.600 -0.121 0.000 0.883 32 E CA -0.578 55.681 56.400 -0.236 0.000 0.761 32 E CB 1.684 31.177 29.700 -0.346 0.000 1.156 32 E HN 0.423 nan 8.360 nan 0.000 0.412 33 R N 2.740 123.189 120.500 -0.084 0.000 2.092 33 R HA -0.034 4.306 4.340 0.000 0.000 0.231 33 R C 0.273 176.538 176.300 -0.059 0.000 1.119 33 R CA 1.060 57.121 56.100 -0.065 0.000 0.970 33 R CB 0.243 30.494 30.300 -0.081 0.000 0.864 33 R HN 0.565 nan 8.270 nan 0.000 0.440 34 Q N 0.206 119.966 119.800 -0.067 0.000 2.162 34 Q HA 0.146 4.486 4.340 0.000 0.000 0.197 34 Q C 0.020 176.085 176.000 0.109 0.000 1.013 34 Q CA 0.001 55.745 55.803 -0.098 0.000 1.040 34 Q CB 1.011 29.573 28.738 -0.294 0.000 1.114 34 Q HN 0.215 nan 8.270 nan 0.000 0.547 35 T N -3.085 111.508 114.554 0.064 0.000 2.918 35 T HA 0.310 4.660 4.350 0.000 0.000 0.283 35 T C -2.009 172.652 174.700 -0.064 0.000 1.001 35 T CA -1.804 60.303 62.100 0.012 0.000 1.041 35 T CB 1.021 69.896 68.868 0.012 0.000 1.028 35 T HN 0.135 nan 8.240 nan 0.000 0.511 36 P HA -0.064 nan 4.420 nan 0.000 0.216 36 P C 1.056 178.294 177.300 -0.103 0.000 1.150 36 P CA 0.947 63.803 63.100 -0.406 0.000 0.837 36 P CB 0.051 31.386 31.700 -0.608 0.000 0.786 37 D N -1.892 118.467 120.400 -0.069 0.000 2.144 37 D HA -0.179 4.461 4.640 0.000 0.000 0.200 37 D C 1.870 178.204 176.300 0.057 0.000 0.978 37 D CA 1.092 55.085 54.000 -0.011 0.000 0.833 37 D CB -0.671 40.117 40.800 -0.020 0.000 0.961 37 D HN 0.208 nan 8.370 nan 0.000 0.470 38 Y N 2.208 122.490 120.300 -0.030 0.000 2.163 38 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 38 Y C 2.331 178.237 175.900 0.009 0.000 1.136 38 Y CA 0.850 58.948 58.100 -0.004 0.000 1.147 38 Y CB -0.436 38.030 38.460 0.010 0.000 0.987 38 Y HN -0.253 nan 8.280 nan 0.000 0.509 39 V N -0.224 119.883 119.914 0.323 0.000 2.332 39 V HA -0.293 3.828 4.120 0.000 0.000 0.248 39 V C 2.267 178.433 176.094 0.120 0.000 1.055 39 V CA 1.609 64.046 62.300 0.228 0.000 1.038 39 V CB -0.852 31.086 31.823 0.192 0.000 0.651 39 V HN 0.313 nan 8.190 nan 0.000 0.450 40 L N 1.086 122.352 121.223 0.071 0.000 2.456 40 L HA 0.031 4.372 4.340 0.000 0.000 0.224 40 L C 2.215 179.080 176.870 -0.008 0.000 1.148 40 L CA 1.813 56.666 54.840 0.021 0.000 0.825 40 L CB -1.326 40.733 42.059 0.000 0.000 0.937 40 L HN 0.359 nan 8.230 nan 0.000 0.450 41 G N -1.310 107.475 108.800 -0.025 0.000 2.985 41 G HA2 -0.043 3.917 3.960 0.000 0.000 0.209 41 G HA3 -0.043 3.917 3.960 0.000 0.000 0.209 41 G C 0.798 175.657 174.900 -0.070 0.000 1.165 41 G CA -0.386 44.668 45.100 -0.076 0.000 0.776 41 G HN 0.232 nan 8.290 nan 0.000 0.541 42 R N 0.715 121.201 120.500 -0.023 0.000 2.267 42 R HA 0.292 4.632 4.340 0.000 0.000 0.319 42 R C -0.631 175.667 176.300 -0.003 0.000 1.067 42 R CA -0.318 55.781 56.100 -0.003 0.000 0.936 42 R CB 1.180 31.509 30.300 0.049 0.000 1.006 42 R HN 0.018 nan 8.270 nan 0.000 0.452 43 I N 4.443 125.009 120.570 -0.006 0.000 2.321 43 I HA 0.292 4.462 4.170 0.000 0.000 0.291 43 I C 0.979 177.118 176.117 0.037 0.000 0.998 43 I CA -0.018 61.280 61.300 -0.003 0.000 1.227 43 I CB 1.189 39.173 38.000 -0.027 0.000 1.368 43 I HN 0.692 nan 8.210 nan 0.000 0.466 44 R N 3.657 124.188 120.500 0.052 0.000 2.727 44 R HA 0.565 4.905 4.340 0.000 0.000 0.105 44 R C -0.010 176.363 176.300 0.120 0.000 1.231 44 R CA -0.509 55.645 56.100 0.090 0.000 1.026 44 R CB -0.104 30.234 30.300 0.062 0.000 0.891 44 R HN 0.566 nan 8.270 nan 0.000 0.392 45 A N 0.188 123.058 122.820 0.083 0.000 2.386 45 A HA 0.496 4.816 4.320 0.000 0.000 0.248 45 A C 0.700 178.327 177.584 0.071 0.000 1.082 45 A CA 0.562 52.650 52.037 0.086 0.000 0.789 45 A CB 0.487 19.523 19.000 0.061 0.000 1.025 45 A HN 0.734 nan 8.150 nan 0.000 0.490 46 G N -0.379 108.470 108.800 0.083 0.000 3.040 46 G HA2 0.405 4.365 3.960 0.000 0.000 0.214 46 G HA3 0.405 4.365 3.960 0.000 0.000 0.214 46 G C -0.323 174.610 174.900 0.055 0.000 1.093 46 G CA 0.259 45.391 45.100 0.054 0.000 0.931 46 G HN 0.648 nan 8.290 nan 0.000 0.632 47 V N 2.643 122.600 119.914 0.071 0.000 2.370 47 V HA 0.540 4.660 4.120 0.000 0.000 0.283 47 V C -0.389 175.736 176.094 0.052 0.000 1.023 47 V CA -0.513 61.824 62.300 0.062 0.000 0.857 47 V CB 1.401 33.284 31.823 0.099 0.000 0.985 47 V HN 0.140 nan 8.190 nan 0.000 0.443 48 L N 4.474 125.730 121.223 0.055 0.000 2.346 48 L HA 0.612 4.952 4.340 0.000 0.000 0.276 48 L C 0.219 177.114 176.870 0.042 0.000 1.006 48 L CA -0.662 54.212 54.840 0.057 0.000 0.817 48 L CB 2.014 44.123 42.059 0.082 0.000 1.272 48 L HN 0.570 nan 8.230 nan 0.000 0.421 49 E N 0.807 121.030 120.200 0.038 0.000 2.369 49 E HA 0.035 4.385 4.350 0.000 0.000 0.255 49 E C 0.189 176.807 176.600 0.031 0.000 1.172 49 E CA -0.402 56.017 56.400 0.033 0.000 0.932 49 E CB 1.067 30.794 29.700 0.045 0.000 1.040 49 E HN 0.443 nan 8.360 nan 0.000 0.454 50 Q N 0.983 120.792 119.800 0.015 0.000 2.096 50 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 50 Q C 1.912 177.876 176.000 -0.060 0.000 0.982 50 Q CA 2.216 58.010 55.803 -0.016 0.000 0.850 50 Q CB -0.624 28.099 28.738 -0.024 0.000 0.901 50 Q HN 0.782 nan 8.270 nan 0.000 0.422 51 G N 0.324 109.072 108.800 -0.087 0.000 2.442 51 G HA2 -0.306 3.654 3.960 0.000 0.000 0.219 51 G HA3 -0.306 3.654 3.960 0.000 0.000 0.219 51 G C 1.447 176.294 174.900 -0.089 0.000 1.141 51 G CA 1.023 45.955 45.100 -0.280 0.000 0.763 51 G HN 0.479 nan 8.290 nan 0.000 0.554 52 M N 0.268 119.907 119.600 0.066 0.000 2.200 52 M HA 0.054 4.534 4.480 0.000 0.000 0.265 52 M C 2.358 178.681 176.300 0.038 0.000 1.066 52 M CA 1.017 56.374 55.300 0.096 0.000 1.127 52 M CB 0.030 32.696 32.600 0.110 0.000 1.379 52 M HN 0.025 nan 8.290 nan 0.000 0.420 53 V N 0.955 120.875 119.914 0.010 0.000 2.490 53 V HA -0.266 3.854 4.120 0.000 0.000 0.250 53 V C 1.669 177.746 176.094 -0.028 0.000 1.061 53 V CA 1.972 64.266 62.300 -0.011 0.000 1.064 53 V CB -0.925 30.887 31.823 -0.017 0.000 0.670 53 V HN 0.492 nan 8.190 nan 0.000 0.461 54 D N -0.487 119.885 120.400 -0.048 0.000 2.194 54 D HA -0.063 4.577 4.640 0.000 0.000 0.204 54 D C 1.899 178.178 176.300 -0.035 0.000 0.964 54 D CA 0.680 54.647 54.000 -0.056 0.000 0.846 54 D CB -0.016 40.726 40.800 -0.098 0.000 0.962 54 D HN 0.305 nan 8.370 nan 0.000 0.490 55 L N 0.407 121.620 121.223 -0.017 0.000 2.156 55 L HA -0.069 4.271 4.340 0.000 0.000 0.208 55 L C 1.925 178.794 176.870 -0.002 0.000 1.095 55 L CA 0.873 55.721 54.840 0.013 0.000 0.770 55 L CB -0.273 41.828 42.059 0.071 0.000 0.914 55 L HN -0.035 nan 8.230 nan 0.000 0.439 56 L N -0.595 120.629 121.223 0.001 0.000 2.056 56 L HA -0.136 4.204 4.340 0.000 0.000 0.207 56 L C 2.703 179.563 176.870 -0.016 0.000 1.078 56 L CA 1.551 56.389 54.840 -0.002 0.000 0.749 56 L CB -0.957 41.105 42.059 0.004 0.000 0.901 56 L HN 0.289 nan 8.230 nan 0.000 0.433 57 R N -0.472 120.015 120.500 -0.021 0.000 2.081 57 R HA -0.185 4.155 4.340 0.000 0.000 0.235 57 R C 2.207 178.498 176.300 -0.015 0.000 1.131 57 R CA 1.542 57.629 56.100 -0.022 0.000 0.960 57 R CB -0.128 30.157 30.300 -0.025 0.000 0.856 57 R HN 0.412 nan 8.270 nan 0.000 0.436 58 E N -0.300 119.892 120.200 -0.013 0.000 2.110 58 E HA -0.157 4.193 4.350 0.000 0.000 0.193 58 E C 1.352 177.937 176.600 -0.025 0.000 0.988 58 E CA 1.116 57.512 56.400 -0.007 0.000 0.804 58 E CB -0.013 29.692 29.700 0.009 0.000 0.745 58 E HN 0.468 nan 8.360 nan 0.000 0.458 59 A N -0.086 122.708 122.820 -0.043 0.000 2.235 59 A HA 0.163 4.484 4.320 0.000 0.000 0.208 59 A C 1.591 179.162 177.584 -0.021 0.000 1.172 59 A CA 0.954 52.959 52.037 -0.054 0.000 0.786 59 A CB -0.431 18.531 19.000 -0.064 0.000 0.804 59 A HN 0.398 nan 8.150 nan 0.000 0.479 60 G N -1.619 107.173 108.800 -0.013 0.000 2.179 60 G HA2 -0.217 3.743 3.960 0.000 0.000 0.257 60 G HA3 -0.217 3.743 3.960 0.000 0.000 0.257 60 G C 0.269 175.168 174.900 -0.003 0.000 1.010 60 G CA 0.388 45.486 45.100 -0.004 0.000 0.736 60 G HN 0.960 nan 8.290 nan 0.000 0.513 61 V N 1.197 121.108 119.914 -0.005 0.000 2.737 61 V HA 0.330 4.451 4.120 0.000 0.000 0.320 61 V C 0.701 176.793 176.094 -0.005 0.000 1.174 61 V CA 0.333 62.635 62.300 0.003 0.000 1.355 61 V CB 0.637 32.468 31.823 0.012 0.000 1.558 61 V HN 0.538 nan 8.190 nan 0.000 0.618 62 D N -0.168 120.218 120.400 -0.022 0.000 2.500 62 D HA 0.012 4.652 4.640 0.000 0.000 0.217 62 D C 1.567 177.825 176.300 -0.070 0.000 1.159 62 D CA -0.406 53.560 54.000 -0.056 0.000 0.828 62 D CB 0.328 41.094 40.800 -0.057 0.000 1.039 62 D HN 0.312 nan 8.370 nan 0.000 0.512 63 R N 1.309 121.786 120.500 -0.038 0.000 2.082 63 R HA -0.090 4.251 4.340 0.000 0.000 0.234 63 R C 2.178 178.450 176.300 -0.046 0.000 1.136 63 R CA 1.438 57.519 56.100 -0.033 0.000 0.935 63 R CB 0.028 30.322 30.300 -0.010 0.000 0.842 63 R HN -0.019 nan 8.270 nan 0.000 0.430 64 R N 0.044 120.529 120.500 -0.025 0.000 2.081 64 R HA -0.122 4.218 4.340 0.000 0.000 0.235 64 R C 2.428 178.645 176.300 -0.140 0.000 1.131 64 R CA 2.052 58.150 56.100 -0.003 0.000 0.960 64 R CB -0.258 30.102 30.300 0.100 0.000 0.856 64 R HN 0.353 nan 8.270 nan 0.000 0.436 65 M N -0.401 118.984 119.600 -0.359 0.000 2.117 65 M HA -0.129 4.351 4.480 0.000 0.000 0.262 65 M C 1.979 178.023 176.300 -0.426 0.000 1.065 65 M CA 2.098 56.890 55.300 -0.848 0.000 1.114 65 M CB -0.089 32.022 32.600 -0.815 0.000 1.361 65 M HN 0.233 nan 8.290 nan 0.000 0.408 66 A N 0.310 122.994 122.820 -0.227 0.000 2.070 66 A HA -0.190 4.130 4.320 0.000 0.000 0.220 66 A C 2.163 179.697 177.584 -0.084 0.000 1.159 66 A CA 1.759 53.720 52.037 -0.127 0.000 0.656 66 A CB -0.708 18.243 19.000 -0.081 0.000 0.800 66 A HN 0.682 nan 8.150 nan 0.000 0.453 67 R N -0.763 119.690 120.500 -0.079 0.000 2.064 67 R HA -0.046 4.295 4.340 0.000 0.000 0.221 67 R C 0.823 177.123 176.300 -0.001 0.000 1.136 67 R CA 1.384 57.468 56.100 -0.026 0.000 0.980 67 R CB -0.035 30.261 30.300 -0.006 0.000 0.876 67 R HN 0.351 nan 8.270 nan 0.000 0.437 68 D N -0.154 120.252 120.400 0.010 0.000 2.327 68 D HA 0.079 4.719 4.640 0.000 0.000 0.205 68 D C 0.505 176.886 176.300 0.135 0.000 0.989 68 D CA 0.505 54.565 54.000 0.100 0.000 0.873 68 D CB 0.066 40.996 40.800 0.216 0.000 0.955 68 D HN 0.317 nan 8.370 nan 0.000 0.515 69 G N 0.974 109.783 108.800 0.016 0.000 2.491 69 G HA2 0.325 4.285 3.960 0.000 0.000 0.242 69 G HA3 0.325 4.285 3.960 0.000 0.000 0.242 69 G C -0.244 174.706 174.900 0.085 0.000 1.266 69 G CA -0.290 44.855 45.100 0.074 0.000 0.844 69 G HN -0.041 nan 8.290 nan 0.000 0.571 70 L N 1.912 123.209 121.223 0.122 0.000 2.282 70 L HA 0.319 4.659 4.340 0.000 0.000 0.288 70 L C 0.313 177.290 176.870 0.178 0.000 1.033 70 L CA -1.040 53.900 54.840 0.167 0.000 0.807 70 L CB 1.203 43.417 42.059 0.257 0.000 1.209 70 L HN 0.167 nan 8.230 nan 0.000 0.423 71 V N 4.048 124.077 119.914 0.192 0.000 2.432 71 V HA 0.268 4.388 4.120 0.000 0.000 0.271 71 V C 0.253 176.540 176.094 0.321 0.000 1.046 71 V CA -0.484 61.925 62.300 0.183 0.000 0.945 71 V CB 0.379 32.267 31.823 0.108 0.000 0.992 71 V HN 0.617 nan 8.190 nan 0.000 0.471 72 H N 3.688 122.806 119.070 0.079 0.000 2.457 72 H HA 0.365 4.921 4.556 0.000 0.000 0.335 72 H C 0.137 175.511 175.328 0.076 0.000 1.115 72 H CA -0.631 55.462 56.048 0.074 0.000 1.219 72 H CB 2.263 32.074 29.762 0.081 0.000 1.471 72 H HN 0.677 nan 8.280 nan 0.000 0.491 73 E N 1.952 122.235 120.200 0.138 0.000 2.489 73 E HA 0.184 4.534 4.350 0.000 0.000 0.204 73 E C 0.586 177.231 176.600 0.076 0.000 1.006 73 E CA -0.262 56.198 56.400 0.099 0.000 0.936 73 E CB 1.340 31.083 29.700 0.072 0.000 1.002 73 E HN 0.704 nan 8.360 nan 0.000 0.488 74 G N 0.737 109.571 108.800 0.057 0.000 2.623 74 G HA2 0.494 4.454 3.960 0.000 0.000 0.290 74 G HA3 0.494 4.454 3.960 0.000 0.000 0.290 74 G C -1.240 173.661 174.900 0.003 0.000 1.437 74 G CA -0.497 44.614 45.100 0.019 0.000 0.798 74 G HN 0.046 nan 8.290 nan 0.000 0.488 75 V N -2.747 117.150 119.914 -0.029 0.000 3.049 75 V HA 0.855 4.976 4.120 0.000 0.000 0.309 75 V C -0.804 175.302 176.094 0.019 0.000 1.148 75 V CA -1.162 61.139 62.300 0.001 0.000 0.990 75 V CB 1.867 33.649 31.823 -0.068 0.000 1.039 75 V HN 0.826 nan 8.190 nan 0.000 0.430 76 E N 2.283 122.527 120.200 0.075 0.000 2.221 76 E HA 0.730 5.080 4.350 0.000 0.000 0.268 76 E C -1.334 175.354 176.600 0.146 0.000 0.933 76 E CA -0.859 55.589 56.400 0.079 0.000 0.809 76 E CB 2.945 32.675 29.700 0.049 0.000 1.190 76 E HN 0.668 nan 8.360 nan 0.000 0.406 77 I N 1.607 122.256 120.570 0.132 0.000 2.478 77 I HA 0.419 4.590 4.170 0.000 0.000 0.287 77 I C -0.800 175.432 176.117 0.192 0.000 1.042 77 I CA -0.764 60.637 61.300 0.168 0.000 1.067 77 I CB 1.825 39.904 38.000 0.132 0.000 1.233 77 I HN 0.470 nan 8.210 nan 0.000 0.431 78 A N 7.306 130.226 122.820 0.166 0.000 2.303 78 A HA 0.893 5.213 4.320 0.000 0.000 0.320 78 A C -0.968 176.744 177.584 0.214 0.000 1.192 78 A CA -0.327 51.789 52.037 0.131 0.000 0.821 78 A CB 0.676 19.704 19.000 0.047 0.000 1.188 78 A HN 0.634 nan 8.150 nan 0.000 0.492 79 F N -0.111 119.842 119.950 0.006 0.000 2.619 79 F HA 0.652 5.179 4.527 0.000 0.000 0.308 79 F C 0.354 176.148 175.800 -0.010 0.000 1.097 79 F CA -0.519 57.478 58.000 -0.006 0.000 0.953 79 F CB 1.320 40.317 39.000 -0.005 0.000 1.287 79 F HN 1.640 nan 8.300 nan 0.000 0.446 80 A N 2.032 124.785 122.820 -0.112 0.000 2.640 80 A HA 0.230 4.550 4.320 0.000 0.000 0.300 80 A C 1.884 179.320 177.584 -0.247 0.000 1.499 80 A CA 1.684 53.603 52.037 -0.196 0.000 0.759 80 A CB -2.200 16.687 19.000 -0.188 0.000 1.048 80 A HN 3.063 nan 8.150 nan 0.000 0.450 81 G N -1.980 106.721 108.800 -0.165 0.000 2.304 81 G HA2 -0.287 3.673 3.960 0.000 0.000 0.252 81 G HA3 -0.287 3.673 3.960 0.000 0.000 0.252 81 G C 0.195 175.003 174.900 -0.153 0.000 1.014 81 G CA 1.434 46.458 45.100 -0.127 0.000 0.619 81 G HN 2.245 nan 8.290 nan 0.000 0.525 82 Q N -0.035 119.605 119.800 -0.266 0.000 2.226 82 Q HA 0.770 5.111 4.340 0.000 0.000 0.256 82 Q C -0.459 175.447 176.000 -0.158 0.000 0.962 82 Q CA -0.945 54.725 55.803 -0.222 0.000 0.887 82 Q CB 1.514 30.083 28.738 -0.282 0.000 1.282 82 Q HN 0.418 nan 8.270 nan 0.000 0.449 83 R N 1.276 121.736 120.500 -0.066 0.000 2.393 83 R HA 0.477 4.817 4.340 0.000 0.000 0.315 83 R C -0.673 175.646 176.300 0.031 0.000 0.952 83 R CA -0.751 55.350 56.100 0.002 0.000 0.842 83 R CB 1.546 31.851 30.300 0.009 0.000 1.163 83 R HN 0.435 nan 8.270 nan 0.000 0.450 84 R N 2.619 123.171 120.500 0.086 0.000 2.437 84 R HA 0.329 4.669 4.340 0.000 0.000 0.310 84 R C -0.390 175.959 176.300 0.082 0.000 0.955 84 R CA -0.871 55.288 56.100 0.098 0.000 0.851 84 R CB 2.264 32.666 30.300 0.170 0.000 1.161 84 R HN 0.489 nan 8.270 nan 0.000 0.446 85 R N 2.653 123.187 120.500 0.058 0.000 2.368 85 R HA 0.365 4.705 4.340 0.000 0.000 0.302 85 R C -0.622 175.699 176.300 0.035 0.000 1.002 85 R CA -0.612 55.514 56.100 0.042 0.000 0.929 85 R CB 0.687 31.009 30.300 0.036 0.000 1.073 85 R HN 0.385 nan 8.270 nan 0.000 0.464 86 I N 3.592 124.174 120.570 0.019 0.000 2.312 86 I HA 0.095 4.265 4.170 0.000 0.000 0.290 86 I C -0.166 175.957 176.117 0.011 0.000 1.008 86 I CA -0.203 61.105 61.300 0.013 0.000 1.226 86 I CB 1.493 39.488 38.000 -0.009 0.000 1.371 86 I HN 0.488 nan 8.210 nan 0.000 0.468 87 D N 6.936 127.348 120.400 0.021 0.000 2.402 87 D HA 0.137 4.777 4.640 0.000 0.000 0.235 87 D C 1.121 177.441 176.300 0.032 0.000 1.226 87 D CA 0.133 54.150 54.000 0.027 0.000 0.918 87 D CB 0.719 41.536 40.800 0.027 0.000 1.043 87 D HN 0.447 nan 8.370 nan 0.000 0.506 88 L N 3.300 124.548 121.223 0.042 0.000 2.017 88 L HA -0.173 4.167 4.340 0.000 0.000 0.208 88 L C 2.549 179.453 176.870 0.058 0.000 1.073 88 L CA 1.043 55.920 54.840 0.063 0.000 0.745 88 L CB -0.335 41.788 42.059 0.106 0.000 0.894 88 L HN 0.352 nan 8.230 nan 0.000 0.432 89 K N -0.003 120.431 120.400 0.057 0.000 2.009 89 K HA -0.233 4.088 4.320 0.000 0.000 0.210 89 K C 2.492 179.112 176.600 0.034 0.000 1.049 89 K CA 1.438 57.754 56.287 0.047 0.000 0.929 89 K CB -0.073 32.456 32.500 0.047 0.000 0.714 89 K HN 0.092 nan 8.250 nan 0.000 0.440 90 R N 0.379 120.897 120.500 0.030 0.000 2.066 90 R HA -0.082 4.258 4.340 0.000 0.000 0.232 90 R C 2.112 178.423 176.300 0.019 0.000 1.131 90 R CA 0.959 57.072 56.100 0.022 0.000 0.955 90 R CB -0.200 30.112 30.300 0.021 0.000 0.851 90 R HN 0.217 nan 8.270 nan 0.000 0.432 91 L N 0.781 122.017 121.223 0.021 0.000 2.291 91 L HA -0.042 4.298 4.340 0.000 0.000 0.214 91 L C 2.118 178.997 176.870 0.015 0.000 1.120 91 L CA 1.604 56.454 54.840 0.016 0.000 0.799 91 L CB -0.862 41.208 42.059 0.018 0.000 0.925 91 L HN 0.235 nan 8.230 nan 0.000 0.446 92 S N -1.772 113.941 115.700 0.021 0.000 2.540 92 S HA 0.292 4.762 4.470 0.000 0.000 0.218 92 S C 1.323 175.931 174.600 0.013 0.000 0.977 92 S CA 0.329 58.539 58.200 0.016 0.000 0.918 92 S CB 0.456 63.672 63.200 0.027 0.000 0.806 92 S HN 0.456 nan 8.310 nan 0.000 0.496 93 G N 0.293 109.102 108.800 0.014 0.000 2.140 93 G HA2 0.227 4.187 3.960 0.000 0.000 0.211 93 G HA3 0.227 4.187 3.960 0.000 0.000 0.211 93 G C 0.916 175.824 174.900 0.013 0.000 1.013 93 G CA 0.096 45.202 45.100 0.011 0.000 0.705 93 G HN 1.809 nan 8.290 nan 0.000 0.508 94 G N -1.473 107.339 108.800 0.019 0.000 2.159 94 G HA2 -0.183 3.777 3.960 0.000 0.000 0.227 94 G HA3 -0.183 3.777 3.960 0.000 0.000 0.227 94 G C 0.317 175.233 174.900 0.027 0.000 0.986 94 G CA 0.833 45.946 45.100 0.022 0.000 0.651 94 G HN 0.967 nan 8.290 nan 0.000 0.523 95 K N 0.804 121.222 120.400 0.030 0.000 2.098 95 K HA 0.670 4.990 4.320 0.000 0.000 0.257 95 K C 0.674 177.310 176.600 0.060 0.000 0.999 95 K CA 0.293 56.601 56.287 0.036 0.000 0.924 95 K CB 1.139 33.657 32.500 0.029 0.000 1.028 95 K HN 0.372 nan 8.250 nan 0.000 0.466 96 T N -2.846 111.749 114.554 0.068 0.000 2.804 96 T HA 0.637 4.987 4.350 0.000 0.000 0.290 96 T C -0.424 174.342 174.700 0.109 0.000 1.099 96 T CA -0.976 61.184 62.100 0.101 0.000 1.011 96 T CB 1.102 70.026 68.868 0.093 0.000 1.291 96 T HN 0.363 nan 8.240 nan 0.000 0.523 97 V N -2.083 117.918 119.914 0.145 0.000 3.046 97 V HA 0.912 5.032 4.120 0.000 0.000 0.316 97 V C -0.588 175.558 176.094 0.086 0.000 1.104 97 V CA -0.765 61.606 62.300 0.119 0.000 1.006 97 V CB 1.648 33.573 31.823 0.170 0.000 1.058 97 V HN 1.093 nan 8.190 nan 0.000 0.440 98 T N 1.895 116.477 114.554 0.047 0.000 2.812 98 T HA 0.572 4.922 4.350 0.000 0.000 0.282 98 T C -0.543 174.159 174.700 0.003 0.000 0.990 98 T CA -0.298 61.816 62.100 0.024 0.000 0.960 98 T CB 1.480 70.365 68.868 0.028 0.000 0.948 98 T HN 0.699 nan 8.240 nan 0.000 0.438 99 V N 5.049 124.919 119.914 -0.073 0.000 2.385 99 V HA 0.463 4.583 4.120 0.000 0.000 0.269 99 V C -0.985 175.183 176.094 0.123 0.000 1.043 99 V CA -0.411 61.851 62.300 -0.064 0.000 0.906 99 V CB 0.090 31.751 31.823 -0.270 0.000 0.995 99 V HN 0.830 nan 8.190 nan 0.000 0.467 100 Y N 3.704 123.989 120.300 -0.024 0.000 2.313 100 Y HA 0.572 5.122 4.550 0.000 0.000 0.320 100 Y C 0.427 176.331 175.900 0.008 0.000 1.171 100 Y CA -0.738 57.361 58.100 -0.002 0.000 1.093 100 Y CB 1.308 39.771 38.460 0.005 0.000 1.224 100 Y HN 0.730 nan 8.280 nan 0.000 0.421 101 G N 3.911 112.532 108.800 -0.300 0.000 2.484 101 G HA2 0.021 3.981 3.960 0.000 0.000 0.235 101 G HA3 0.021 3.981 3.960 0.000 0.000 0.235 101 G C 0.578 175.358 174.900 -0.199 0.000 1.282 101 G CA 0.138 45.112 45.100 -0.210 0.000 0.857 101 G HN 0.910 nan 8.290 nan 0.000 0.571 102 Q N 0.464 120.219 119.800 -0.075 0.000 2.170 102 Q HA -0.141 4.199 4.340 0.000 0.000 0.203 102 Q C 2.397 178.367 176.000 -0.049 0.000 0.976 102 Q CA 1.906 57.691 55.803 -0.030 0.000 0.858 102 Q CB -0.172 28.573 28.738 0.012 0.000 0.907 102 Q HN 0.658 nan 8.270 nan 0.000 0.433 103 T N 0.505 115.015 114.554 -0.074 0.000 2.788 103 T HA -0.147 4.203 4.350 0.000 0.000 0.268 103 T C 1.355 176.000 174.700 -0.092 0.000 1.044 103 T CA 1.479 63.541 62.100 -0.064 0.000 1.139 103 T CB -0.128 68.699 68.868 -0.069 0.000 0.867 103 T HN 0.309 nan 8.240 nan 0.000 0.454 104 E N 0.605 120.684 120.200 -0.201 0.000 2.047 104 E HA -0.047 4.303 4.350 0.000 0.000 0.191 104 E C 2.365 178.919 176.600 -0.077 0.000 0.987 104 E CA 0.576 56.820 56.400 -0.260 0.000 0.799 104 E CB -0.596 28.622 29.700 -0.803 0.000 0.752 104 E HN 0.230 nan 8.360 nan 0.000 0.449 105 V N 0.633 120.522 119.914 -0.041 0.000 2.287 105 V HA -0.312 3.808 4.120 0.000 0.000 0.248 105 V C 2.179 178.316 176.094 0.071 0.000 1.053 105 V CA 2.290 64.662 62.300 0.119 0.000 1.027 105 V CB -1.020 30.874 31.823 0.118 0.000 0.646 105 V HN 0.347 nan 8.190 nan 0.000 0.447 106 T N -0.175 114.400 114.554 0.036 0.000 2.720 106 T HA -0.276 4.074 4.350 0.000 0.000 0.268 106 T C 2.024 176.749 174.700 0.042 0.000 1.037 106 T CA 1.934 64.059 62.100 0.041 0.000 1.144 106 T CB -0.339 68.552 68.868 0.038 0.000 0.864 106 T HN 0.429 nan 8.240 nan 0.000 0.444 107 R N 0.922 121.438 120.500 0.028 0.000 2.096 107 R HA -0.139 4.201 4.340 0.000 0.000 0.235 107 R C 1.713 178.039 176.300 0.043 0.000 1.127 107 R CA 1.742 57.858 56.100 0.027 0.000 0.968 107 R CB -0.277 30.028 30.300 0.009 0.000 0.861 107 R HN 0.292 nan 8.270 nan 0.000 0.440 108 D N 0.647 121.086 120.400 0.066 0.000 2.117 108 D HA -0.131 4.509 4.640 0.000 0.000 0.198 108 D C 2.021 178.352 176.300 0.051 0.000 0.982 108 D CA 1.034 55.078 54.000 0.074 0.000 0.828 108 D CB -0.121 40.752 40.800 0.121 0.000 0.967 108 D HN 0.267 nan 8.370 nan 0.000 0.464 109 L N -0.090 121.163 121.223 0.050 0.000 2.072 109 L HA -0.061 4.279 4.340 0.000 0.000 0.205 109 L C 2.576 179.462 176.870 0.028 0.000 1.079 109 L CA 0.731 55.590 54.840 0.033 0.000 0.752 109 L CB -0.277 41.802 42.059 0.033 0.000 0.906 109 L HN -0.025 nan 8.230 nan 0.000 0.436 110 M N -0.781 118.844 119.600 0.043 0.000 2.159 110 M HA -0.238 4.242 4.480 0.000 0.000 0.263 110 M C 2.204 178.526 176.300 0.035 0.000 1.063 110 M CA 1.670 57.003 55.300 0.055 0.000 1.110 110 M CB -0.325 32.316 32.600 0.070 0.000 1.374 110 M HN 0.228 nan 8.290 nan 0.000 0.411 111 E N 0.262 120.477 120.200 0.026 0.000 2.047 111 E HA -0.155 4.195 4.350 0.000 0.000 0.191 111 E C 2.029 178.633 176.600 0.007 0.000 0.987 111 E CA 1.182 57.592 56.400 0.016 0.000 0.799 111 E CB 0.018 29.730 29.700 0.020 0.000 0.752 111 E HN 0.481 nan 8.360 nan 0.000 0.449 112 A N 1.183 124.006 122.820 0.006 0.000 1.902 112 A HA -0.211 4.109 4.320 0.000 0.000 0.217 112 A C 2.114 179.676 177.584 -0.036 0.000 1.181 112 A CA 1.576 53.608 52.037 -0.008 0.000 0.623 112 A CB -0.479 18.520 19.000 -0.002 0.000 0.818 112 A HN 0.135 nan 8.150 nan 0.000 0.443 113 R N -0.424 120.053 120.500 -0.038 0.000 2.075 113 R HA -0.165 4.175 4.340 0.000 0.000 0.232 113 R C 2.212 178.470 176.300 -0.071 0.000 1.126 113 R CA 1.716 57.769 56.100 -0.078 0.000 0.963 113 R CB -0.239 30.032 30.300 -0.048 0.000 0.858 113 R HN 0.720 nan 8.270 nan 0.000 0.435 114 E N -0.019 120.168 120.200 -0.022 0.000 2.038 114 E HA -0.208 4.143 4.350 0.000 0.000 0.195 114 E C 1.772 178.359 176.600 -0.021 0.000 1.000 114 E CA 1.574 57.968 56.400 -0.010 0.000 0.803 114 E CB -0.180 29.525 29.700 0.008 0.000 0.750 114 E HN 0.428 nan 8.360 nan 0.000 0.448 115 A N 0.622 123.430 122.820 -0.019 0.000 1.908 115 A HA -0.245 4.075 4.320 0.000 0.000 0.218 115 A C 2.572 180.144 177.584 -0.020 0.000 1.181 115 A CA 1.713 53.742 52.037 -0.012 0.000 0.627 115 A CB -1.251 17.747 19.000 -0.004 0.000 0.818 115 A HN 0.722 nan 8.150 nan 0.000 0.445 116 C N -2.041 117.226 119.300 -0.056 0.000 2.522 116 C HA 0.467 4.927 4.460 0.000 0.000 0.271 116 C C 1.963 176.902 174.990 -0.085 0.000 1.425 116 C CA 0.158 59.136 59.018 -0.066 0.000 1.751 116 C CB -1.196 26.445 27.740 -0.164 0.000 1.775 116 C HN 1.793 nan 8.230 nan 0.000 0.557 117 G N 0.490 109.241 108.800 -0.081 0.000 2.155 117 G HA2 0.052 4.012 3.960 0.000 0.000 0.257 117 G HA3 0.052 4.012 3.960 0.000 0.000 0.257 117 G C 0.321 175.180 174.900 -0.068 0.000 0.983 117 G CA 0.439 45.510 45.100 -0.047 0.000 0.676 117 G HN 1.566 nan 8.290 nan 0.000 0.528 118 A N -0.084 122.629 122.820 -0.179 0.000 2.406 118 A HA 0.636 4.956 4.320 0.000 0.000 0.243 118 A C 0.940 178.486 177.584 -0.063 0.000 1.082 118 A CA 1.022 52.975 52.037 -0.140 0.000 0.786 118 A CB 0.258 19.093 19.000 -0.275 0.000 1.029 118 A HN 0.908 nan 8.150 nan 0.000 0.495 119 T N 2.368 116.904 114.554 -0.030 0.000 2.799 119 T HA 0.432 4.782 4.350 0.000 0.000 0.296 119 T C -0.037 174.627 174.700 -0.060 0.000 0.947 119 T CA 0.501 62.587 62.100 -0.024 0.000 1.141 119 T CB 0.054 68.918 68.868 -0.007 0.000 0.891 119 T HN 0.602 nan 8.240 nan 0.000 0.533 120 T N 3.006 117.522 114.554 -0.063 0.000 2.881 120 T HA 0.425 4.775 4.350 0.000 0.000 0.291 120 T C -0.363 174.242 174.700 -0.159 0.000 0.990 120 T CA -0.617 61.388 62.100 -0.159 0.000 0.976 120 T CB 1.285 70.067 68.868 -0.143 0.000 0.970 120 T HN 0.338 nan 8.240 nan 0.000 0.438 121 V N 4.571 124.329 119.914 -0.260 0.000 2.293 121 V HA 0.377 4.497 4.120 0.000 0.000 0.275 121 V C -0.754 175.199 176.094 -0.236 0.000 1.021 121 V CA -0.911 61.288 62.300 -0.169 0.000 0.815 121 V CB -0.350 31.358 31.823 -0.193 0.000 1.025 121 V HN 0.786 nan 8.190 nan 0.000 0.448 122 Y N 2.174 122.451 120.300 -0.038 0.000 2.298 122 Y HA 0.288 4.838 4.550 0.000 0.000 0.329 122 Y C 1.327 177.216 175.900 -0.018 0.000 1.293 122 Y CA -0.210 57.870 58.100 -0.034 0.000 1.388 122 Y CB 0.540 38.990 38.460 -0.018 0.000 1.309 122 Y HN 0.630 nan 8.280 nan 0.000 0.544 123 Q N -0.884 119.009 119.800 0.154 0.000 2.475 123 Q HA -0.227 4.113 4.340 0.000 0.000 0.280 123 Q C -0.579 175.465 176.000 0.074 0.000 1.234 123 Q CA 0.372 56.227 55.803 0.088 0.000 0.873 123 Q CB -1.517 27.277 28.738 0.093 0.000 1.256 123 Q HN 0.645 nan 8.270 nan 0.000 0.475 124 A N 0.361 123.195 122.820 0.024 0.000 2.437 124 A HA 0.613 4.933 4.320 0.000 0.000 0.303 124 A C 0.567 178.192 177.584 0.068 0.000 1.324 124 A CA 0.512 52.570 52.037 0.035 0.000 0.983 124 A CB 0.280 19.151 19.000 -0.215 0.000 1.142 124 A HN 0.484 nan 8.150 nan 0.000 0.541 125 A N 2.510 125.410 122.820 0.132 0.000 2.302 125 A HA 0.616 4.936 4.320 0.000 0.000 0.285 125 A C 0.564 178.216 177.584 0.112 0.000 1.105 125 A CA -0.370 51.722 52.037 0.091 0.000 0.816 125 A CB -0.070 18.974 19.000 0.072 0.000 1.067 125 A HN 0.984 nan 8.150 nan 0.000 0.489 126 E N -0.372 119.868 120.200 0.066 0.000 2.183 126 E HA -0.133 4.217 4.350 0.000 0.000 0.196 126 E C -0.348 176.311 176.600 0.098 0.000 1.364 126 E CA 0.690 57.128 56.400 0.064 0.000 0.700 126 E CB -1.663 28.073 29.700 0.059 0.000 1.106 126 E HN 0.472 nan 8.360 nan 0.000 0.347 127 V N 1.875 121.836 119.914 0.078 0.000 2.585 127 V HA 0.157 4.277 4.120 0.000 0.000 0.296 127 V C 0.853 176.969 176.094 0.037 0.000 1.035 127 V CA 0.411 62.765 62.300 0.091 0.000 1.084 127 V CB 0.908 32.741 31.823 0.016 0.000 0.953 127 V HN 0.234 nan 8.190 nan 0.000 0.483 128 R N 3.991 124.519 120.500 0.046 0.000 2.744 128 R HA 0.616 4.956 4.340 0.000 0.000 0.279 128 R C -1.586 174.517 176.300 -0.328 0.000 0.977 128 R CA -0.960 55.062 56.100 -0.130 0.000 0.906 128 R CB 1.979 32.232 30.300 -0.077 0.000 1.197 128 R HN 0.394 nan 8.270 nan 0.000 0.463 129 L N 3.396 124.305 121.223 -0.524 0.000 2.329 129 L HA 0.498 4.838 4.340 0.000 0.000 0.279 129 L C -0.019 176.362 176.870 -0.815 0.000 1.014 129 L CA -0.231 54.318 54.840 -0.484 0.000 0.814 129 L CB 1.080 43.000 42.059 -0.231 0.000 1.257 129 L HN 0.454 nan 8.230 nan 0.000 0.424 130 H N 1.953 120.786 119.070 -0.395 0.000 2.895 130 H HA 0.279 4.835 4.556 0.000 0.000 0.373 130 H C -0.749 174.309 175.328 -0.449 0.000 1.174 130 H CA -0.696 55.035 56.048 -0.529 0.000 1.144 130 H CB 2.230 31.352 29.762 -1.067 0.000 1.793 130 H HN 0.613 nan 8.280 nan 0.000 0.551 131 D N 1.368 121.703 120.400 -0.109 0.000 2.772 131 D HA -0.167 4.473 4.640 0.000 0.000 0.233 131 D C 1.226 177.493 176.300 -0.054 0.000 1.143 131 D CA 0.293 54.276 54.000 -0.028 0.000 0.700 131 D CB -0.482 40.364 40.800 0.077 0.000 1.076 131 D HN 0.503 nan 8.370 nan 0.000 0.430 132 L N -0.200 120.974 121.223 -0.082 0.000 2.187 132 L HA -0.206 4.134 4.340 0.000 0.000 0.213 132 L C 2.387 179.147 176.870 -0.182 0.000 1.100 132 L CA 1.366 56.134 54.840 -0.119 0.000 0.765 132 L CB -0.290 41.713 42.059 -0.093 0.000 0.904 132 L HN 0.227 nan 8.230 nan 0.000 0.437 133 Q N -0.540 119.164 119.800 -0.160 0.000 2.282 133 Q HA 0.162 4.502 4.340 0.000 0.000 0.206 133 Q C 1.096 177.046 176.000 -0.084 0.000 0.878 133 Q CA 0.119 55.824 55.803 -0.164 0.000 0.944 133 Q CB 0.552 29.195 28.738 -0.158 0.000 1.100 133 Q HN 0.445 nan 8.270 nan 0.000 0.509 134 G N 1.137 109.906 108.800 -0.052 0.000 2.508 134 G HA2 0.030 3.990 3.960 0.000 0.000 0.278 134 G HA3 0.030 3.990 3.960 0.000 0.000 0.278 134 G C 0.275 175.152 174.900 -0.038 0.000 1.389 134 G CA -0.329 44.756 45.100 -0.024 0.000 1.050 134 G HN 0.101 nan 8.290 nan 0.000 0.522 135 E N -0.790 119.393 120.200 -0.029 0.000 2.318 135 E HA 0.060 4.410 4.350 0.000 0.000 0.193 135 E C 0.490 177.053 176.600 -0.061 0.000 0.998 135 E CA 0.422 56.791 56.400 -0.052 0.000 0.859 135 E CB 0.367 30.045 29.700 -0.037 0.000 0.812 135 E HN 0.221 nan 8.360 nan 0.000 0.492 136 R N 1.836 122.328 120.500 -0.013 0.000 2.494 136 R HA 0.234 4.574 4.340 0.000 0.000 0.284 136 R C -2.570 173.790 176.300 0.101 0.000 1.525 136 R CA -1.548 54.564 56.100 0.021 0.000 1.460 136 R CB 1.211 31.530 30.300 0.033 0.000 1.134 136 R HN 0.037 nan 8.270 nan 0.000 0.592 137 P HA 0.092 nan 4.420 nan 0.000 0.276 137 P C -1.242 176.185 177.300 0.211 0.000 1.252 137 P CA -0.140 63.011 63.100 0.083 0.000 0.802 137 P CB 0.683 32.383 31.700 0.001 0.000 1.035 138 Y N -2.159 118.201 120.300 0.099 0.000 2.625 138 Y HA 0.711 5.262 4.550 0.000 0.000 0.338 138 Y C -1.484 174.550 175.900 0.223 0.000 1.123 138 Y CA -1.476 56.700 58.100 0.126 0.000 1.046 138 Y CB 0.651 39.163 38.460 0.086 0.000 1.299 138 Y HN 0.080 nan 8.280 nan 0.000 0.464 139 V N 1.643 121.785 119.914 0.379 0.000 2.680 139 V HA 0.746 4.866 4.120 0.000 0.000 0.309 139 V C -0.444 175.938 176.094 0.481 0.000 1.052 139 V CA -0.341 62.159 62.300 0.333 0.000 0.908 139 V CB 1.929 33.885 31.823 0.221 0.000 1.001 139 V HN 1.036 nan 8.190 nan 0.000 0.431 140 T N 1.339 116.181 114.554 0.479 0.000 2.887 140 T HA 0.927 5.278 4.350 0.000 0.000 0.288 140 T C -0.850 174.088 174.700 0.398 0.000 1.021 140 T CA -0.564 61.750 62.100 0.358 0.000 1.000 140 T CB 1.965 71.009 68.868 0.293 0.000 1.034 140 T HN 0.841 nan 8.240 nan 0.000 0.467 141 F N -1.472 118.533 119.950 0.091 0.000 2.779 141 F HA 0.787 5.314 4.527 0.000 0.000 0.316 141 F C -1.446 174.379 175.800 0.041 0.000 1.164 141 F CA -1.337 56.695 58.000 0.054 0.000 0.924 141 F CB 1.152 40.173 39.000 0.035 0.000 1.348 141 F HN 0.585 nan 8.300 nan 0.000 0.467 142 E N 1.012 121.319 120.200 0.177 0.000 2.191 142 E HA 0.432 4.782 4.350 0.000 0.000 0.263 142 E C -1.361 175.336 176.600 0.161 0.000 0.881 142 E CA -0.960 55.477 56.400 0.061 0.000 0.757 142 E CB 2.589 32.319 29.700 0.050 0.000 1.147 142 E HN 0.567 nan 8.360 nan 0.000 0.414 143 R N 2.940 123.501 120.500 0.102 0.000 2.337 143 R HA 0.092 4.433 4.340 0.000 0.000 0.319 143 R C -0.966 175.374 176.300 0.067 0.000 0.954 143 R CA -0.356 55.828 56.100 0.140 0.000 0.840 143 R CB 0.274 30.688 30.300 0.190 0.000 1.164 143 R HN 0.641 nan 8.270 nan 0.000 0.472 144 D N 2.826 123.264 120.400 0.063 0.000 2.692 144 D HA -0.225 4.415 4.640 0.000 0.000 0.233 144 D C 0.672 176.986 176.300 0.024 0.000 1.172 144 D CA 1.452 55.477 54.000 0.040 0.000 0.636 144 D CB -1.291 39.531 40.800 0.038 0.000 1.028 144 D HN 0.939 nan 8.370 nan 0.000 0.419 145 G N -0.649 108.163 108.800 0.020 0.000 2.345 145 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 145 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 145 G C 0.019 174.914 174.900 -0.009 0.000 1.058 145 G CA 0.169 45.274 45.100 0.007 0.000 0.632 145 G HN 1.047 nan 8.290 nan 0.000 0.508 146 E N 0.660 120.847 120.200 -0.021 0.000 2.231 146 E HA 0.714 5.064 4.350 0.000 0.000 0.277 146 E C -0.134 176.410 176.600 -0.093 0.000 0.999 146 E CA -1.035 55.336 56.400 -0.048 0.000 0.827 146 E CB 1.546 31.217 29.700 -0.048 0.000 1.101 146 E HN 0.219 nan 8.360 nan 0.000 0.393 147 R N 3.166 123.603 120.500 -0.105 0.000 2.267 147 R HA 0.288 4.628 4.340 0.000 0.000 0.319 147 R C -0.900 175.252 176.300 -0.247 0.000 1.067 147 R CA -0.036 55.969 56.100 -0.158 0.000 0.936 147 R CB 0.195 30.440 30.300 -0.091 0.000 1.006 147 R HN 0.575 nan 8.270 nan 0.000 0.452 148 L N 3.829 124.763 121.223 -0.482 0.000 2.342 148 L HA 0.627 4.967 4.340 0.000 0.000 0.271 148 L C 0.086 176.656 176.870 -0.501 0.000 1.008 148 L CA -1.126 53.395 54.840 -0.531 0.000 0.818 148 L CB 1.989 43.624 42.059 -0.706 0.000 1.296 148 L HN 0.513 nan 8.230 nan 0.000 0.427 149 R N 2.031 122.403 120.500 -0.213 0.000 2.514 149 R HA 0.695 5.036 4.340 0.000 0.000 0.301 149 R C -1.684 174.674 176.300 0.096 0.000 0.962 149 R CA -0.706 55.381 56.100 -0.021 0.000 0.882 149 R CB 1.780 32.038 30.300 -0.070 0.000 1.143 149 R HN 0.513 nan 8.270 nan 0.000 0.452 150 L N 3.820 125.196 121.223 0.255 0.000 2.376 150 L HA 0.456 4.796 4.340 0.000 0.000 0.275 150 L C -1.390 175.613 176.870 0.222 0.000 0.987 150 L CA -0.294 54.699 54.840 0.254 0.000 0.828 150 L CB 1.849 44.120 42.059 0.354 0.000 1.249 150 L HN 0.665 nan 8.230 nan 0.000 0.409 151 D N 4.330 124.817 120.400 0.144 0.000 2.193 151 D HA 0.644 5.284 4.640 0.000 0.000 0.249 151 D C -0.549 175.820 176.300 0.114 0.000 1.034 151 D CA 0.125 54.206 54.000 0.134 0.000 0.902 151 D CB 1.788 42.625 40.800 0.061 0.000 1.182 151 D HN 0.836 nan 8.370 nan 0.000 0.436 152 C N -0.417 118.949 119.300 0.110 0.000 3.314 152 C HA 0.409 4.869 4.460 0.000 0.000 0.344 152 C C 0.518 175.531 174.990 0.037 0.000 1.461 152 C CA -0.672 58.399 59.018 0.088 0.000 1.249 152 C CB 1.326 29.132 27.740 0.111 0.000 1.632 152 C HN 0.492 nan 8.230 nan 0.000 0.452 153 D N -0.684 119.723 120.400 0.011 0.000 2.323 153 D HA 0.218 4.858 4.640 0.000 0.000 0.218 153 D C -0.324 175.723 176.300 -0.421 0.000 0.973 153 D CA 1.624 55.483 54.000 -0.234 0.000 0.890 153 D CB 0.117 40.773 40.800 -0.240 0.000 1.011 153 D HN 0.674 nan 8.370 nan 0.000 0.499 154 Y N -0.668 119.729 120.300 0.162 0.000 2.581 154 Y HA 0.530 5.080 4.550 0.000 0.000 0.345 154 Y C -0.340 175.649 175.900 0.149 0.000 1.036 154 Y CA -1.003 57.206 58.100 0.182 0.000 1.042 154 Y CB 1.993 40.601 38.460 0.247 0.000 1.289 154 Y HN -0.348 nan 8.280 nan 0.000 0.471 155 I N 1.755 122.523 120.570 0.330 0.000 2.466 155 I HA 0.684 4.854 4.170 0.000 0.000 0.289 155 I C -0.780 175.463 176.117 0.210 0.000 1.026 155 I CA -1.044 60.371 61.300 0.191 0.000 1.078 155 I CB 1.933 39.988 38.000 0.092 0.000 1.249 155 I HN 0.703 nan 8.210 nan 0.000 0.429 156 A N 4.466 127.371 122.820 0.142 0.000 2.256 156 A HA 0.685 5.005 4.320 0.000 0.000 0.317 156 A C 0.304 177.926 177.584 0.063 0.000 1.318 156 A CA -0.542 51.565 52.037 0.115 0.000 0.894 156 A CB 0.613 19.651 19.000 0.064 0.000 1.165 156 A HN 0.874 nan 8.150 nan 0.000 0.525 157 G N 0.915 109.751 108.800 0.061 0.000 2.519 157 G HA2 0.397 4.357 3.960 0.000 0.000 0.306 157 G HA3 0.397 4.357 3.960 0.000 0.000 0.306 157 G C 0.103 175.015 174.900 0.021 0.000 0.965 157 G CA -0.128 44.987 45.100 0.024 0.000 1.291 157 G HN 0.754 nan 8.290 nan 0.000 0.450 158 C N 2.783 122.086 119.300 0.005 0.000 2.557 158 C HA 0.190 4.650 4.460 0.000 0.000 0.281 158 C C 0.953 175.937 174.990 -0.010 0.000 1.490 158 C CA -0.968 58.053 59.018 0.003 0.000 1.771 158 C CB -0.541 27.203 27.740 0.007 0.000 2.887 158 C HN 0.813 nan 8.230 nan 0.000 0.527 159 D N 0.157 120.546 120.400 -0.019 0.000 2.336 159 D HA 0.327 4.967 4.640 0.000 0.000 0.228 159 D C 1.101 177.394 176.300 -0.012 0.000 1.120 159 D CA 0.608 54.594 54.000 -0.023 0.000 0.839 159 D CB -0.172 40.606 40.800 -0.037 0.000 0.932 159 D HN 0.514 nan 8.370 nan 0.000 0.509 160 G N 0.398 109.194 108.800 -0.005 0.000 2.796 160 G HA2 -0.345 3.615 3.960 0.000 0.000 0.226 160 G HA3 -0.345 3.615 3.960 0.000 0.000 0.226 160 G C 0.239 175.139 174.900 -0.001 0.000 1.381 160 G CA -0.236 44.875 45.100 0.018 0.000 0.867 160 G HN 0.134 nan 8.290 nan 0.000 0.552 161 F N 0.395 120.243 119.950 -0.171 0.000 2.126 161 F HA -0.043 4.484 4.527 0.000 0.000 0.299 161 F C 2.379 177.931 175.800 -0.414 0.000 1.096 161 F CA 2.720 60.511 58.000 -0.349 0.000 1.255 161 F CB -0.179 38.543 39.000 -0.463 0.000 0.997 161 F HN 0.515 nan 8.300 nan 0.000 0.479 162 H N -0.700 118.296 119.070 -0.123 0.000 2.519 162 H HA 0.290 4.846 4.556 0.000 0.000 0.289 162 H C 1.210 176.446 175.328 -0.153 0.000 1.040 162 H CA 0.031 55.964 56.048 -0.191 0.000 1.165 162 H CB -0.531 29.192 29.762 -0.066 0.000 1.462 162 H HN 0.215 nan 8.280 nan 0.000 0.555 163 G N 0.083 108.835 108.800 -0.078 0.000 2.684 163 G HA2 0.051 4.012 3.960 0.000 0.000 0.255 163 G HA3 0.051 4.012 3.960 0.000 0.000 0.255 163 G C 0.894 175.744 174.900 -0.083 0.000 1.219 163 G CA -0.343 44.720 45.100 -0.063 0.000 0.901 163 G HN 0.327 nan 8.290 nan 0.000 0.548 164 I N 0.319 120.849 120.570 -0.066 0.000 2.716 164 I HA -0.052 4.118 4.170 0.000 0.000 0.259 164 I C 2.788 178.859 176.117 -0.077 0.000 1.172 164 I CA 1.625 62.883 61.300 -0.071 0.000 1.478 164 I CB -0.206 37.757 38.000 -0.061 0.000 1.104 164 I HN 0.509 nan 8.210 nan 0.000 0.439 165 S N 0.662 116.321 115.700 -0.067 0.000 2.356 165 S HA -0.270 4.200 4.470 0.000 0.000 0.223 165 S C 2.327 176.893 174.600 -0.057 0.000 1.032 165 S CA 1.336 59.503 58.200 -0.057 0.000 1.005 165 S CB -0.805 62.374 63.200 -0.034 0.000 0.867 165 S HN 0.559 nan 8.310 nan 0.000 0.449 166 R N 0.839 121.300 120.500 -0.065 0.000 2.120 166 R HA -0.024 4.316 4.340 0.000 0.000 0.234 166 R C 2.065 178.319 176.300 -0.076 0.000 1.123 166 R CA 1.304 57.371 56.100 -0.056 0.000 0.975 166 R CB -0.209 30.058 30.300 -0.054 0.000 0.866 166 R HN 0.403 nan 8.270 nan 0.000 0.446 167 Q N -0.262 119.482 119.800 -0.094 0.000 2.436 167 Q HA 0.007 4.347 4.340 0.000 0.000 0.209 167 Q C 1.393 177.341 176.000 -0.088 0.000 0.965 167 Q CA 0.869 56.617 55.803 -0.092 0.000 0.910 167 Q CB 0.471 29.153 28.738 -0.094 0.000 0.980 167 Q HN 0.246 nan 8.270 nan 0.000 0.491 168 S N -0.005 115.642 115.700 -0.087 0.000 2.548 168 S HA 0.196 4.666 4.470 0.000 0.000 0.215 168 S C 0.843 175.384 174.600 -0.098 0.000 0.976 168 S CA -0.105 58.041 58.200 -0.089 0.000 0.908 168 S CB 0.369 63.515 63.200 -0.091 0.000 0.781 168 S HN 0.239 nan 8.310 nan 0.000 0.519 169 I N 2.846 123.336 120.570 -0.134 0.000 2.353 169 I HA 0.276 4.447 4.170 0.000 0.000 0.293 169 I C -2.584 173.378 176.117 -0.258 0.000 0.992 169 I CA -2.658 58.475 61.300 -0.278 0.000 1.268 169 I CB 0.941 38.793 38.000 -0.247 0.000 1.387 169 I HN -0.193 nan 8.210 nan 0.000 0.478 170 P HA -0.041 nan 4.420 nan 0.000 0.260 170 P C 0.527 177.734 177.300 -0.155 0.000 1.185 170 P CA 0.141 63.127 63.100 -0.189 0.000 0.763 170 P CB 0.812 32.405 31.700 -0.178 0.000 0.776 171 A N 4.422 127.179 122.820 -0.105 0.000 2.093 171 A HA -0.250 4.071 4.320 0.000 0.000 0.222 171 A C 1.689 179.228 177.584 -0.076 0.000 1.162 171 A CA 1.612 53.599 52.037 -0.082 0.000 0.655 171 A CB -0.729 18.234 19.000 -0.062 0.000 0.805 171 A HN 0.619 nan 8.150 nan 0.000 0.461 172 E N -1.350 118.806 120.200 -0.074 0.000 2.427 172 E HA -0.054 4.296 4.350 0.000 0.000 0.196 172 E C 1.890 178.457 176.600 -0.056 0.000 1.028 172 E CA 0.396 56.761 56.400 -0.058 0.000 0.864 172 E CB 0.013 29.686 29.700 -0.045 0.000 0.813 172 E HN 0.463 nan 8.360 nan 0.000 0.514 173 R N 0.092 120.545 120.500 -0.078 0.000 2.246 173 R HA 0.166 4.507 4.340 0.000 0.000 0.199 173 R C 0.308 176.581 176.300 -0.045 0.000 0.984 173 R CA 0.240 56.302 56.100 -0.063 0.000 1.015 173 R CB 0.363 30.597 30.300 -0.111 0.000 0.930 173 R HN 0.012 nan 8.270 nan 0.000 0.475 174 L N 0.353 121.541 121.223 -0.060 0.000 2.334 174 L HA 0.406 4.746 4.340 0.000 0.000 0.275 174 L C -0.232 176.601 176.870 -0.062 0.000 1.036 174 L CA -0.696 54.118 54.840 -0.043 0.000 0.807 174 L CB 1.665 43.695 42.059 -0.049 0.000 1.231 174 L HN -0.124 nan 8.230 nan 0.000 0.438 175 K N 2.056 122.424 120.400 -0.052 0.000 2.483 175 K HA 0.496 4.816 4.320 0.000 0.000 0.256 175 K C -1.384 175.043 176.600 -0.288 0.000 0.961 175 K CA -0.501 55.691 56.287 -0.158 0.000 0.873 175 K CB 1.694 34.184 32.500 -0.016 0.000 1.107 175 K HN 0.316 nan 8.250 nan 0.000 0.432 176 V N 5.222 124.868 119.914 -0.447 0.000 2.427 176 V HA 0.467 4.587 4.120 0.000 0.000 0.286 176 V C -0.643 175.030 176.094 -0.702 0.000 1.034 176 V CA -0.610 61.407 62.300 -0.472 0.000 0.893 176 V CB 0.680 32.340 31.823 -0.271 0.000 0.982 176 V HN 0.524 nan 8.190 nan 0.000 0.452 177 F N 2.754 122.576 119.950 -0.213 0.000 2.507 177 F HA 0.734 5.261 4.527 0.000 0.000 0.325 177 F C 0.116 175.857 175.800 -0.099 0.000 1.116 177 F CA -0.531 57.435 58.000 -0.056 0.000 0.930 177 F CB 1.763 40.867 39.000 0.172 0.000 1.146 177 F HN 0.538 nan 8.300 nan 0.000 0.447 178 E N 2.664 122.933 120.200 0.114 0.000 2.363 178 E HA 0.509 4.859 4.350 0.000 0.000 0.281 178 E C -1.692 174.936 176.600 0.047 0.000 0.953 178 E CA -0.928 55.546 56.400 0.123 0.000 0.778 178 E CB 2.283 32.096 29.700 0.190 0.000 1.220 178 E HN 0.738 nan 8.360 nan 0.000 0.431 179 R N 3.233 123.728 120.500 -0.008 0.000 2.574 179 R HA 0.523 4.863 4.340 0.000 0.000 0.288 179 R C -1.910 174.216 176.300 -0.289 0.000 1.004 179 R CA -0.590 55.408 56.100 -0.171 0.000 0.895 179 R CB 1.850 31.998 30.300 -0.252 0.000 1.191 179 R HN 0.264 nan 8.270 nan 0.000 0.444 180 V N 5.107 124.838 119.914 -0.306 0.000 2.435 180 V HA 0.400 4.520 4.120 0.000 0.000 0.290 180 V C -0.810 175.015 176.094 -0.447 0.000 1.030 180 V CA -0.633 61.497 62.300 -0.283 0.000 0.881 180 V CB 1.207 32.947 31.823 -0.138 0.000 0.983 180 V HN 0.633 nan 8.190 nan 0.000 0.445 181 Y N 5.651 125.787 120.300 -0.272 0.000 2.320 181 Y HA 0.371 4.921 4.550 0.000 0.000 0.324 181 Y C -1.319 174.220 175.900 -0.602 0.000 1.190 181 Y CA -2.247 55.532 58.100 -0.536 0.000 1.215 181 Y CB 0.975 38.879 38.460 -0.927 0.000 1.221 181 Y HN 0.440 nan 8.280 nan 0.000 0.486 182 P HA 0.051 nan 4.420 nan 0.000 0.258 182 P C -1.242 175.957 177.300 -0.168 0.000 1.559 182 P CA 0.526 63.487 63.100 -0.232 0.000 0.855 182 P CB -0.631 31.043 31.700 -0.043 0.000 1.594 183 F N -3.196 116.767 119.950 0.021 0.000 2.773 183 F HA 0.781 5.308 4.527 0.000 0.000 0.314 183 F C -0.500 175.307 175.800 0.013 0.000 1.160 183 F CA -1.601 56.407 58.000 0.013 0.000 0.920 183 F CB 0.354 39.345 39.000 -0.015 0.000 1.323 183 F HN -0.079 nan 8.300 nan 0.000 0.457 184 G N -0.974 108.060 108.800 0.389 0.000 3.015 184 G HA2 0.564 4.524 3.960 0.000 0.000 0.281 184 G HA3 0.564 4.524 3.960 0.000 0.000 0.281 184 G C -2.606 172.574 174.900 0.466 0.000 1.386 184 G CA -0.834 44.438 45.100 0.285 0.000 0.959 184 G HN 0.577 nan 8.290 nan 0.000 0.522 185 W N -0.105 121.258 121.300 0.104 0.000 2.529 185 W HA 0.580 5.240 4.660 0.000 0.000 0.321 185 W C -0.736 175.858 176.519 0.125 0.000 1.047 185 W CA -1.170 56.258 57.345 0.138 0.000 1.216 185 W CB 1.710 31.250 29.460 0.134 0.000 1.357 185 W HN 0.298 nan 8.180 nan 0.000 0.489 186 L N 4.281 125.657 121.223 0.254 0.000 2.262 186 L HA 0.774 5.115 4.340 0.000 0.000 0.288 186 L C 0.210 177.185 176.870 0.176 0.000 1.035 186 L CA -0.231 54.654 54.840 0.074 0.000 0.820 186 L CB 0.281 42.195 42.059 -0.241 0.000 1.204 186 L HN 0.413 nan 8.230 nan 0.000 0.424 187 G N 4.960 113.818 108.800 0.096 0.000 2.410 187 G HA2 0.595 4.555 3.960 0.000 0.000 0.330 187 G HA3 0.595 4.555 3.960 0.000 0.000 0.330 187 G C -1.672 172.935 174.900 -0.487 0.000 1.142 187 G CA -0.590 44.346 45.100 -0.272 0.000 0.902 187 G HN 0.721 nan 8.290 nan 0.000 0.491 188 L N 1.403 122.205 121.223 -0.701 0.000 2.470 188 L HA 0.604 4.944 4.340 0.000 0.000 0.268 188 L C -1.455 175.138 176.870 -0.461 0.000 0.964 188 L CA -0.978 53.423 54.840 -0.732 0.000 0.839 188 L CB 2.070 43.254 42.059 -1.459 0.000 1.276 188 L HN 0.476 nan 8.230 nan 0.000 0.403 189 L N 5.180 126.222 121.223 -0.302 0.000 2.282 189 L HA 0.920 5.261 4.340 0.000 0.000 0.288 189 L C -0.559 176.271 176.870 -0.066 0.000 1.033 189 L CA 0.122 54.862 54.840 -0.167 0.000 0.807 189 L CB 1.373 43.351 42.059 -0.136 0.000 1.209 189 L HN 0.694 nan 8.230 nan 0.000 0.423 190 A N 3.171 126.012 122.820 0.035 0.000 2.454 190 A HA 0.557 4.877 4.320 0.000 0.000 0.302 190 A C -0.920 176.718 177.584 0.089 0.000 1.079 190 A CA -0.586 51.526 52.037 0.126 0.000 0.731 190 A CB 1.141 20.350 19.000 0.349 0.000 1.299 190 A HN 0.601 nan 8.150 nan 0.000 0.413 191 D N 1.863 122.306 120.400 0.072 0.000 2.943 191 D HA 0.365 5.005 4.640 0.000 0.000 0.249 191 D C -0.026 176.303 176.300 0.047 0.000 1.231 191 D CA 0.559 54.585 54.000 0.044 0.000 0.979 191 D CB 0.012 40.827 40.800 0.025 0.000 1.053 191 D HN 0.649 nan 8.370 nan 0.000 0.504 192 T N -2.163 112.434 114.554 0.070 0.000 2.906 192 T HA 0.654 5.004 4.350 0.000 0.000 0.295 192 T C -2.952 171.788 174.700 0.066 0.000 1.075 192 T CA -2.434 59.697 62.100 0.052 0.000 1.005 192 T CB 2.208 71.101 68.868 0.042 0.000 1.136 192 T HN -0.226 nan 8.240 nan 0.000 0.498 193 P HA 0.279 nan 4.420 nan 0.000 0.271 193 P C -2.350 175.004 177.300 0.090 0.000 1.216 193 P CA -1.109 62.023 63.100 0.053 0.000 0.771 193 P CB -0.337 31.382 31.700 0.032 0.000 0.864 194 P HA -0.055 nan 4.420 nan 0.000 0.269 194 P C 0.807 178.188 177.300 0.136 0.000 1.215 194 P CA 0.058 63.222 63.100 0.107 0.000 0.780 194 P CB 0.867 32.593 31.700 0.043 0.000 0.898 195 V N 0.807 120.846 119.914 0.207 0.000 2.970 195 V HA -0.051 4.069 4.120 0.000 0.000 0.260 195 V C 1.022 177.179 176.094 0.106 0.000 1.100 195 V CA 1.866 64.257 62.300 0.151 0.000 1.122 195 V CB -0.202 31.729 31.823 0.179 0.000 0.721 195 V HN 0.743 nan 8.190 nan 0.000 0.483 196 S N -2.286 113.474 115.700 0.100 0.000 2.588 196 S HA 0.366 4.836 4.470 0.000 0.000 0.275 196 S C 0.557 175.210 174.600 0.088 0.000 1.130 196 S CA -0.014 58.246 58.200 0.099 0.000 0.855 196 S CB 1.451 64.682 63.200 0.052 0.000 1.116 196 S HN 0.678 nan 8.310 nan 0.000 0.472 197 H N 0.551 119.602 119.070 -0.031 0.000 2.529 197 H HA 0.466 5.022 4.556 0.000 0.000 0.277 197 H C 0.365 175.567 175.328 -0.209 0.000 0.999 197 H CA 0.369 56.367 56.048 -0.083 0.000 1.256 197 H CB 0.259 29.970 29.762 -0.085 0.000 1.402 197 H HN 0.446 nan 8.280 nan 0.000 0.566 198 E N 0.194 120.065 120.200 -0.549 0.000 2.410 198 E HA 0.344 4.695 4.350 0.000 0.000 0.269 198 E C -1.170 175.365 176.600 -0.108 0.000 0.937 198 E CA -1.314 54.819 56.400 -0.446 0.000 0.793 198 E CB 2.134 31.492 29.700 -0.571 0.000 1.314 198 E HN -0.019 nan 8.360 nan 0.000 0.447 199 L N 1.512 122.764 121.223 0.049 0.000 2.439 199 L HA 0.278 4.618 4.340 0.000 0.000 0.269 199 L C -0.327 176.535 176.870 -0.012 0.000 1.179 199 L CA 0.680 55.531 54.840 0.018 0.000 0.828 199 L CB 0.211 42.308 42.059 0.062 0.000 1.106 199 L HN 0.379 nan 8.230 nan 0.000 0.467 200 I N 2.828 123.344 120.570 -0.090 0.000 2.439 200 I HA 0.246 4.416 4.170 0.000 0.000 0.285 200 I C -1.120 174.913 176.117 -0.139 0.000 1.021 200 I CA -0.647 60.631 61.300 -0.037 0.000 1.091 200 I CB 1.107 39.091 38.000 -0.027 0.000 1.242 200 I HN 0.352 nan 8.210 nan 0.000 0.439 201 Y N 4.597 124.869 120.300 -0.047 0.000 2.313 201 Y HA 0.662 5.212 4.550 0.000 0.000 0.332 201 Y C 0.475 176.297 175.900 -0.131 0.000 1.071 201 Y CA -0.503 57.548 58.100 -0.082 0.000 1.169 201 Y CB 1.745 40.252 38.460 0.078 0.000 1.192 201 Y HN 0.582 nan 8.280 nan 0.000 0.487 202 A N 3.544 126.246 122.820 -0.198 0.000 2.359 202 A HA 0.424 4.744 4.320 0.000 0.000 0.303 202 A C -1.108 176.425 177.584 -0.084 0.000 1.066 202 A CA -0.875 51.089 52.037 -0.121 0.000 0.730 202 A CB 0.812 19.710 19.000 -0.169 0.000 1.211 202 A HN 0.676 nan 8.150 nan 0.000 0.439 203 N N 2.376 121.112 118.700 0.060 0.000 2.426 203 N HA 0.242 4.982 4.740 0.000 0.000 0.257 203 N C -1.070 174.496 175.510 0.094 0.000 1.002 203 N CA 0.039 53.133 53.050 0.074 0.000 0.942 203 N CB 0.481 39.015 38.487 0.079 0.000 1.112 203 N HN 0.811 nan 8.380 nan 0.000 0.499 204 H N 3.383 122.434 119.070 -0.032 0.000 2.865 204 H HA 0.380 4.936 4.556 0.000 0.000 0.372 204 H C -2.059 173.258 175.328 -0.018 0.000 1.173 204 H CA -1.631 54.398 56.048 -0.031 0.000 1.147 204 H CB 2.547 32.265 29.762 -0.073 0.000 1.805 204 H HN 0.286 nan 8.280 nan 0.000 0.553 205 P HA -0.046 nan 4.420 nan 0.000 0.219 205 P C 0.934 178.274 177.300 0.066 0.000 1.146 205 P CA 1.311 64.321 63.100 -0.150 0.000 0.808 205 P CB 0.204 31.761 31.700 -0.238 0.000 0.779 206 R N -1.449 119.239 120.500 0.313 0.000 2.276 206 R HA 0.313 4.654 4.340 0.000 0.000 0.203 206 R C 0.996 177.354 176.300 0.095 0.000 1.017 206 R CA 0.618 56.836 56.100 0.196 0.000 1.010 206 R CB -0.160 30.239 30.300 0.166 0.000 0.900 206 R HN 0.208 nan 8.270 nan 0.000 0.469 207 G N 0.394 109.244 108.800 0.083 0.000 2.347 207 G HA2 -0.112 3.848 3.960 0.000 0.000 0.477 207 G HA3 -0.112 3.848 3.960 0.000 0.000 0.477 207 G C -1.324 173.555 174.900 -0.036 0.000 1.349 207 G CA -1.000 44.096 45.100 -0.007 0.000 1.000 207 G HN 0.100 nan 8.290 nan 0.000 0.605 208 F N 1.238 120.998 119.950 -0.315 0.000 2.459 208 F HA 0.650 5.177 4.527 0.000 0.000 0.346 208 F C 0.503 176.067 175.800 -0.394 0.000 1.128 208 F CA 0.815 58.555 58.000 -0.433 0.000 1.268 208 F CB 0.967 39.453 39.000 -0.856 0.000 1.161 208 F HN 1.269 nan 8.300 nan 0.000 0.583 209 A N 5.978 128.048 122.820 -1.251 0.000 2.515 209 A HA 0.726 5.046 4.320 0.000 0.000 0.298 209 A C -2.260 174.535 177.584 -1.315 0.000 1.059 209 A CA -0.703 50.730 52.037 -1.008 0.000 0.698 209 A CB 1.576 20.254 19.000 -0.537 0.000 1.289 209 A HN 0.929 nan 8.150 nan 0.000 0.404 210 L N 1.422 122.133 121.223 -0.852 0.000 2.438 210 L HA 0.702 5.042 4.340 0.000 0.000 0.270 210 L C -1.320 175.426 176.870 -0.207 0.000 0.972 210 L CA -0.284 54.182 54.840 -0.625 0.000 0.831 210 L CB 1.511 43.201 42.059 -0.615 0.000 1.273 210 L HN 0.662 nan 8.230 nan 0.000 0.405 211 C N 3.383 122.586 119.300 -0.163 0.000 2.239 211 C HA 0.814 5.274 4.460 0.000 0.000 0.323 211 C C 0.693 175.561 174.990 -0.203 0.000 1.205 211 C CA -0.345 58.649 59.018 -0.040 0.000 1.584 211 C CB -0.211 27.620 27.740 0.151 0.000 2.201 211 C HN 0.896 nan 8.230 nan 0.000 0.475 212 S N 1.898 117.399 115.700 -0.332 0.000 2.806 212 S HA 0.824 5.294 4.470 0.000 0.000 0.315 212 S C -1.168 173.277 174.600 -0.260 0.000 1.127 212 S CA -0.411 57.669 58.200 -0.201 0.000 0.918 212 S CB 1.550 64.713 63.200 -0.061 0.000 1.240 212 S HN 0.884 nan 8.310 nan 0.000 0.552 213 Q N -0.147 119.585 119.800 -0.113 0.000 2.590 213 Q HA 0.606 4.946 4.340 0.000 0.000 0.295 213 Q C -0.771 175.205 176.000 -0.039 0.000 0.973 213 Q CA -1.039 54.715 55.803 -0.082 0.000 0.768 213 Q CB 1.060 29.801 28.738 0.004 0.000 1.479 213 Q HN 0.452 nan 8.270 nan 0.000 0.419 214 R N -0.340 120.144 120.500 -0.026 0.000 2.492 214 R HA 0.328 4.668 4.340 0.000 0.000 0.219 214 R C 0.165 176.476 176.300 0.017 0.000 0.886 214 R CA 1.247 57.335 56.100 -0.019 0.000 1.003 214 R CB 1.288 31.561 30.300 -0.046 0.000 1.345 214 R HN 0.909 nan 8.270 nan 0.000 0.631 215 S N -2.132 113.587 115.700 0.031 0.000 2.724 215 S HA 0.478 4.949 4.470 0.000 0.000 0.278 215 S C 0.314 174.948 174.600 0.057 0.000 1.190 215 S CA -0.144 58.090 58.200 0.056 0.000 0.860 215 S CB 0.906 64.132 63.200 0.043 0.000 1.206 215 S HN -0.021 nan 8.310 nan 0.000 0.507 216 A N 0.476 123.331 122.820 0.058 0.000 2.168 216 A HA 0.261 4.581 4.320 0.000 0.000 0.215 216 A C 1.632 179.241 177.584 0.041 0.000 1.152 216 A CA 1.619 53.688 52.037 0.054 0.000 0.716 216 A CB -1.104 17.925 19.000 0.049 0.000 0.794 216 A HN 1.506 nan 8.150 nan 0.000 0.465 217 T N -4.345 110.229 114.554 0.035 0.000 3.058 217 T HA 0.394 4.744 4.350 0.000 0.000 0.278 217 T C 0.279 174.996 174.700 0.028 0.000 0.974 217 T CA -0.351 61.767 62.100 0.029 0.000 0.893 217 T CB -0.041 68.841 68.868 0.022 0.000 1.138 217 T HN 0.302 nan 8.240 nan 0.000 0.529 218 R N 0.762 121.275 120.500 0.023 0.000 2.575 218 R HA 0.703 5.043 4.340 0.000 0.000 0.293 218 R C -1.391 174.904 176.300 -0.008 0.000 0.983 218 R CA -0.269 55.838 56.100 0.012 0.000 0.887 218 R CB 1.834 32.131 30.300 -0.005 0.000 1.184 218 R HN 0.141 nan 8.270 nan 0.000 0.445 219 S N 2.151 117.844 115.700 -0.010 0.000 2.600 219 S HA 0.617 5.088 4.470 0.000 0.000 0.300 219 S C -1.211 173.266 174.600 -0.206 0.000 1.087 219 S CA -0.814 57.316 58.200 -0.117 0.000 0.965 219 S CB 1.915 65.113 63.200 -0.004 0.000 1.089 219 S HN 0.604 nan 8.310 nan 0.000 0.496 220 R N 1.012 121.243 120.500 -0.449 0.000 2.538 220 R HA 0.551 4.891 4.340 0.000 0.000 0.292 220 R C -2.235 173.660 176.300 -0.675 0.000 1.008 220 R CA -0.325 55.507 56.100 -0.447 0.000 0.896 220 R CB 0.741 30.863 30.300 -0.297 0.000 1.187 220 R HN 0.681 nan 8.270 nan 0.000 0.440 221 Y N 2.932 123.033 120.300 -0.332 0.000 2.499 221 Y HA 0.532 5.082 4.550 0.000 0.000 0.347 221 Y C -0.933 174.778 175.900 -0.316 0.000 0.987 221 Y CA -0.646 57.344 58.100 -0.184 0.000 1.044 221 Y CB 1.979 40.475 38.460 0.061 0.000 1.245 221 Y HN 0.442 nan 8.280 nan 0.000 0.461 222 Y N 0.406 120.735 120.300 0.048 0.000 2.553 222 Y HA 0.692 5.242 4.550 0.000 0.000 0.347 222 Y C -0.723 175.014 175.900 -0.271 0.000 1.019 222 Y CA -1.434 56.620 58.100 -0.077 0.000 1.032 222 Y CB 2.174 40.442 38.460 -0.322 0.000 1.284 222 Y HN 0.375 nan 8.280 nan 0.000 0.466 223 V N -0.474 119.391 119.914 -0.082 0.000 2.760 223 V HA 0.507 4.627 4.120 0.000 0.000 0.309 223 V C -0.756 175.249 176.094 -0.148 0.000 1.077 223 V CA -1.164 60.969 62.300 -0.277 0.000 0.910 223 V CB 1.639 33.188 31.823 -0.457 0.000 1.008 223 V HN 0.874 nan 8.190 nan 0.000 0.424 224 Q N 2.050 121.801 119.800 -0.083 0.000 2.337 224 Q HA 0.567 4.907 4.340 0.000 0.000 0.270 224 Q C -1.320 174.682 176.000 0.003 0.000 1.002 224 Q CA 0.076 55.909 55.803 0.051 0.000 0.888 224 Q CB 1.532 30.266 28.738 -0.006 0.000 1.222 224 Q HN 0.831 nan 8.270 nan 0.000 0.400 225 V N 6.136 126.104 119.914 0.090 0.000 2.932 225 V HA 0.497 4.617 4.120 0.000 0.000 0.307 225 V C -2.368 173.833 176.094 0.177 0.000 1.147 225 V CA -1.827 60.510 62.300 0.062 0.000 0.951 225 V CB 2.568 34.314 31.823 -0.128 0.000 1.031 225 V HN 0.888 nan 8.190 nan 0.000 0.426 226 P HA 0.133 nan 4.420 nan 0.000 0.272 226 P C 0.558 177.958 177.300 0.168 0.000 1.240 226 P CA -0.227 62.994 63.100 0.201 0.000 0.791 226 P CB 0.772 32.579 31.700 0.179 0.000 0.978 227 L N 1.359 122.664 121.223 0.137 0.000 2.265 227 L HA -0.134 4.206 4.340 0.000 0.000 0.215 227 L C 2.426 179.358 176.870 0.103 0.000 1.117 227 L CA 2.093 56.995 54.840 0.102 0.000 0.782 227 L CB -2.377 39.722 42.059 0.067 0.000 0.914 227 L HN 0.480 nan 8.230 nan 0.000 0.441 228 S N -1.881 113.889 115.700 0.116 0.000 2.481 228 S HA -0.027 4.443 4.470 0.000 0.000 0.231 228 S C 0.809 175.494 174.600 0.143 0.000 0.996 228 S CA -0.075 58.193 58.200 0.113 0.000 0.942 228 S CB -0.229 63.034 63.200 0.105 0.000 0.768 228 S HN 0.339 nan 8.310 nan 0.000 0.520 229 E N 2.068 122.382 120.200 0.191 0.000 2.398 229 E HA 0.335 4.685 4.350 0.000 0.000 0.263 229 E C -0.518 176.214 176.600 0.221 0.000 1.046 229 E CA 0.286 56.854 56.400 0.280 0.000 0.908 229 E CB 0.550 30.502 29.700 0.419 0.000 0.963 229 E HN 0.462 nan 8.360 nan 0.000 0.431 230 K N 0.999 121.554 120.400 0.258 0.000 2.259 230 K HA 0.220 4.540 4.320 0.000 0.000 0.252 230 K C 0.847 177.608 176.600 0.268 0.000 0.936 230 K CA -0.565 55.837 56.287 0.192 0.000 0.810 230 K CB 2.362 34.945 32.500 0.138 0.000 1.143 230 K HN 0.158 nan 8.250 nan 0.000 0.427 231 V N 2.972 122.992 119.914 0.176 0.000 2.469 231 V HA -0.217 3.903 4.120 0.000 0.000 0.251 231 V C 1.753 177.967 176.094 0.199 0.000 1.064 231 V CA 2.042 64.445 62.300 0.172 0.000 1.066 231 V CB -0.323 31.545 31.823 0.074 0.000 0.667 231 V HN 0.831 nan 8.190 nan 0.000 0.461 232 E N -1.146 119.139 120.200 0.142 0.000 2.472 232 E HA -0.191 4.159 4.350 0.000 0.000 0.200 232 E C 1.152 177.812 176.600 0.100 0.000 1.046 232 E CA 0.990 57.451 56.400 0.102 0.000 0.871 232 E CB -0.389 29.349 29.700 0.063 0.000 0.806 232 E HN 0.574 nan 8.360 nan 0.000 0.533 233 D N -0.265 120.226 120.400 0.151 0.000 2.340 233 D HA 0.019 4.659 4.640 0.000 0.000 0.220 233 D C -0.689 175.534 176.300 -0.128 0.000 1.039 233 D CA 0.238 54.245 54.000 0.011 0.000 0.866 233 D CB 0.003 40.802 40.800 -0.002 0.000 0.913 233 D HN 0.205 nan 8.370 nan 0.000 0.523 234 W N 1.931 123.245 121.300 0.023 0.000 2.394 234 W HA 0.271 4.931 4.660 0.000 0.000 0.312 234 W C 0.389 176.917 176.519 0.015 0.000 0.981 234 W CA -0.752 56.611 57.345 0.030 0.000 1.519 234 W CB 0.410 29.905 29.460 0.058 0.000 1.304 234 W HN -0.271 nan 8.180 nan 0.000 0.412 235 S N 0.045 115.828 115.700 0.139 0.000 2.596 235 S HA 0.052 4.522 4.470 0.000 0.000 0.260 235 S C 0.984 175.660 174.600 0.127 0.000 1.336 235 S CA -0.230 58.031 58.200 0.101 0.000 0.993 235 S CB 1.305 64.539 63.200 0.056 0.000 0.923 235 S HN 0.428 nan 8.310 nan 0.000 0.567 236 D N 1.133 121.584 120.400 0.086 0.000 2.133 236 D HA -0.172 4.468 4.640 0.000 0.000 0.195 236 D C 1.973 178.368 176.300 0.158 0.000 0.997 236 D CA 1.982 56.017 54.000 0.058 0.000 0.840 236 D CB -0.511 40.374 40.800 0.142 0.000 0.947 236 D HN 0.946 nan 8.370 nan 0.000 0.452 237 E N 0.833 121.165 120.200 0.221 0.000 2.110 237 E HA -0.215 4.136 4.350 0.000 0.000 0.193 237 E C 2.166 178.882 176.600 0.194 0.000 0.988 237 E CA 0.932 57.484 56.400 0.253 0.000 0.804 237 E CB -0.107 29.685 29.700 0.154 0.000 0.745 237 E HN 0.119 nan 8.360 nan 0.000 0.458 238 R N -0.557 120.025 120.500 0.137 0.000 2.081 238 R HA -0.154 4.187 4.340 0.000 0.000 0.235 238 R C 2.212 178.634 176.300 0.202 0.000 1.131 238 R CA 1.508 57.663 56.100 0.091 0.000 0.960 238 R CB -0.448 29.837 30.300 -0.024 0.000 0.856 238 R HN 0.331 nan 8.270 nan 0.000 0.436 239 F N 0.052 120.069 119.950 0.111 0.000 2.069 239 F HA -0.212 4.315 4.527 0.000 0.000 0.298 239 F C 1.569 177.286 175.800 -0.139 0.000 1.113 239 F CA 1.846 59.828 58.000 -0.031 0.000 1.214 239 F CB -0.536 38.271 39.000 -0.321 0.000 0.978 239 F HN 0.076 nan 8.300 nan 0.000 0.474 240 W N 0.215 121.649 121.300 0.222 0.000 2.342 240 W HA -0.203 4.457 4.660 0.000 0.000 0.297 240 W C 2.534 178.996 176.519 -0.095 0.000 1.213 240 W CA 1.432 58.798 57.345 0.035 0.000 1.251 240 W CB -1.069 28.415 29.460 0.040 0.000 1.136 240 W HN -0.126 nan 8.180 nan 0.000 0.526 241 T N -0.234 114.419 114.554 0.166 0.000 2.821 241 T HA -0.223 4.127 4.350 0.000 0.000 0.267 241 T C 1.421 176.096 174.700 -0.042 0.000 1.046 241 T CA 1.740 63.868 62.100 0.048 0.000 1.139 241 T CB -0.216 68.676 68.868 0.040 0.000 0.871 241 T HN 0.045 nan 8.240 nan 0.000 0.454 242 E N 0.961 121.110 120.200 -0.085 0.000 2.076 242 E HA 0.066 4.416 4.350 0.000 0.000 0.190 242 E C 2.025 178.455 176.600 -0.283 0.000 0.979 242 E CA 0.505 56.817 56.400 -0.147 0.000 0.807 242 E CB -0.544 29.122 29.700 -0.056 0.000 0.761 242 E HN 0.319 nan 8.360 nan 0.000 0.454 243 L N 0.523 121.501 121.223 -0.409 0.000 2.012 243 L HA -0.229 4.112 4.340 0.000 0.000 0.210 243 L C 2.042 178.763 176.870 -0.248 0.000 1.073 243 L CA 1.787 56.382 54.840 -0.409 0.000 0.748 243 L CB -0.279 41.536 42.059 -0.406 0.000 0.891 243 L HN 0.174 nan 8.230 nan 0.000 0.431 244 K N -0.351 119.958 120.400 -0.151 0.000 2.097 244 K HA -0.152 4.168 4.320 0.000 0.000 0.206 244 K C 2.018 178.521 176.600 -0.162 0.000 1.049 244 K CA 1.345 57.559 56.287 -0.121 0.000 0.933 244 K CB -0.215 32.246 32.500 -0.065 0.000 0.717 244 K HN 0.405 nan 8.250 nan 0.000 0.442 245 A N 1.366 124.076 122.820 -0.184 0.000 2.019 245 A HA -0.136 4.184 4.320 0.000 0.000 0.219 245 A C 1.811 179.119 177.584 -0.459 0.000 1.164 245 A CA 1.163 53.063 52.037 -0.229 0.000 0.644 245 A CB -0.228 18.667 19.000 -0.174 0.000 0.805 245 A HN 0.217 nan 8.150 nan 0.000 0.449 246 R N -1.183 119.024 120.500 -0.490 0.000 2.300 246 R HA 0.323 4.664 4.340 0.000 0.000 0.199 246 R C -0.393 175.677 176.300 -0.383 0.000 0.920 246 R CA -0.108 55.573 56.100 -0.699 0.000 1.046 246 R CB -0.021 30.001 30.300 -0.464 0.000 0.984 246 R HN 0.395 nan 8.270 nan 0.000 0.493 247 L N 1.609 122.685 121.223 -0.245 0.000 2.352 247 L HA 0.441 4.781 4.340 0.000 0.000 0.269 247 L C -2.065 174.765 176.870 -0.066 0.000 1.034 247 L CA -2.537 52.228 54.840 -0.125 0.000 0.806 247 L CB 0.794 42.787 42.059 -0.110 0.000 1.244 247 L HN -0.189 nan 8.230 nan 0.000 0.447 248 P HA 0.023 nan 4.420 nan 0.000 0.268 248 P C 0.454 177.737 177.300 -0.029 0.000 1.205 248 P CA -0.223 62.866 63.100 -0.018 0.000 0.771 248 P CB 1.008 32.697 31.700 -0.019 0.000 0.858 249 S N 2.209 117.894 115.700 -0.025 0.000 2.374 249 S HA -0.241 4.229 4.470 0.000 0.000 0.227 249 S C 1.524 176.107 174.600 -0.028 0.000 1.037 249 S CA 1.405 59.588 58.200 -0.029 0.000 1.024 249 S CB -0.931 62.255 63.200 -0.024 0.000 0.861 249 S HN 0.661 nan 8.310 nan 0.000 0.456 250 E N 1.433 121.619 120.200 -0.023 0.000 2.333 250 E HA -0.067 4.283 4.350 0.000 0.000 0.198 250 E C 1.872 178.462 176.600 -0.017 0.000 1.007 250 E CA 1.071 57.460 56.400 -0.019 0.000 0.845 250 E CB -0.541 29.150 29.700 -0.015 0.000 0.766 250 E HN 0.562 nan 8.360 nan 0.000 0.507 251 V N 1.478 121.381 119.914 -0.018 0.000 2.492 251 V HA 0.014 4.134 4.120 0.000 0.000 0.241 251 V C 2.640 178.717 176.094 -0.028 0.000 1.041 251 V CA 1.299 63.592 62.300 -0.013 0.000 1.057 251 V CB -0.504 31.314 31.823 -0.009 0.000 0.711 251 V HN 0.391 nan 8.190 nan 0.000 0.468 252 A N -0.169 122.625 122.820 -0.044 0.000 1.940 252 A HA -0.250 4.070 4.320 0.000 0.000 0.219 252 A C 2.111 179.658 177.584 -0.062 0.000 1.176 252 A CA 1.925 53.925 52.037 -0.061 0.000 0.631 252 A CB -0.474 18.486 19.000 -0.067 0.000 0.814 252 A HN 0.616 nan 8.150 nan 0.000 0.446 253 E N -0.032 120.139 120.200 -0.049 0.000 2.085 253 E HA -0.214 4.136 4.350 0.000 0.000 0.194 253 E C 1.641 178.208 176.600 -0.054 0.000 0.994 253 E CA 1.511 57.882 56.400 -0.049 0.000 0.801 253 E CB -0.155 29.523 29.700 -0.037 0.000 0.743 253 E HN 0.858 nan 8.360 nan 0.000 0.453 254 K N 0.669 121.042 120.400 -0.045 0.000 2.417 254 K HA 0.139 4.459 4.320 0.000 0.000 0.196 254 K C 0.667 177.235 176.600 -0.054 0.000 1.023 254 K CA -0.092 56.170 56.287 -0.042 0.000 1.122 254 K CB 0.241 32.728 32.500 -0.021 0.000 0.850 254 K HN 0.040 nan 8.250 nan 0.000 0.521 255 L N 2.793 123.968 121.223 -0.080 0.000 2.410 255 L HA 0.112 4.452 4.340 0.000 0.000 0.273 255 L C -0.635 176.120 176.870 -0.192 0.000 1.144 255 L CA -0.140 54.626 54.840 -0.123 0.000 0.863 255 L CB 1.128 43.090 42.059 -0.162 0.000 1.140 255 L HN -0.016 nan 8.230 nan 0.000 0.463 256 V N 4.525 124.325 119.914 -0.189 0.000 2.350 256 V HA 0.280 4.400 4.120 0.000 0.000 0.276 256 V C 0.640 176.470 176.094 -0.441 0.000 1.028 256 V CA -0.492 61.668 62.300 -0.234 0.000 0.860 256 V CB 1.566 33.315 31.823 -0.124 0.000 0.990 256 V HN 0.921 nan 8.190 nan 0.000 0.453 257 T N 1.996 116.151 114.554 -0.666 0.000 2.910 257 T HA 0.953 5.303 4.350 0.000 0.000 0.279 257 T C 0.126 174.412 174.700 -0.690 0.000 0.989 257 T CA -0.252 61.057 62.100 -1.318 0.000 0.968 257 T CB 2.080 69.913 68.868 -1.725 0.000 1.135 257 T HN 1.187 nan 8.240 nan 0.000 0.562 258 G N 0.035 108.534 108.800 -0.502 0.000 2.338 258 G HA2 0.531 4.491 3.960 0.000 0.000 0.295 258 G HA3 0.531 4.491 3.960 0.000 0.000 0.295 258 G C -3.363 171.705 174.900 0.280 0.000 1.461 258 G CA -1.094 43.987 45.100 -0.032 0.000 0.817 258 G HN 0.711 nan 8.290 nan 0.000 0.556 259 P HA 0.264 nan 4.420 nan 0.000 0.268 259 P C 0.481 177.863 177.300 0.137 0.000 1.205 259 P CA 0.140 63.340 63.100 0.165 0.000 0.771 259 P CB 1.066 32.816 31.700 0.083 0.000 0.858 260 S N 2.176 117.917 115.700 0.068 0.000 2.565 260 S HA 0.202 4.672 4.470 0.000 0.000 0.276 260 S C 1.256 175.839 174.600 -0.028 0.000 1.326 260 S CA -0.655 57.530 58.200 -0.024 0.000 1.045 260 S CB 0.438 63.552 63.200 -0.145 0.000 0.918 260 S HN 0.364 nan 8.310 nan 0.000 0.505 261 L N 0.383 121.582 121.223 -0.041 0.000 2.298 261 L HA 0.382 4.722 4.340 0.000 0.000 0.209 261 L C 1.281 178.112 176.870 -0.065 0.000 1.084 261 L CA 0.626 55.441 54.840 -0.041 0.000 0.816 261 L CB -0.076 41.962 42.059 -0.035 0.000 0.967 261 L HN 0.735 nan 8.230 nan 0.000 0.460 262 E N 0.542 120.684 120.200 -0.097 0.000 2.392 262 E HA 0.356 4.707 4.350 0.000 0.000 0.279 262 E C -1.652 174.852 176.600 -0.160 0.000 0.964 262 E CA -0.527 55.809 56.400 -0.108 0.000 0.777 262 E CB 2.943 32.585 29.700 -0.097 0.000 1.249 262 E HN -0.093 nan 8.360 nan 0.000 0.449 263 K N 1.541 121.856 120.400 -0.141 0.000 2.550 263 K HA 0.478 4.798 4.320 0.000 0.000 0.252 263 K C -1.820 174.720 176.600 -0.101 0.000 0.943 263 K CA -0.318 55.862 56.287 -0.179 0.000 0.806 263 K CB 1.223 33.614 32.500 -0.183 0.000 1.289 263 K HN 0.616 nan 8.250 nan 0.000 0.435 264 S N 3.124 118.775 115.700 -0.082 0.000 2.587 264 S HA 0.579 5.049 4.470 0.000 0.000 0.269 264 S C -1.083 173.530 174.600 0.020 0.000 1.154 264 S CA -0.990 57.199 58.200 -0.018 0.000 0.824 264 S CB 0.818 64.018 63.200 0.000 0.000 1.118 264 S HN 0.470 nan 8.310 nan 0.000 0.462 265 I N 1.323 121.918 120.570 0.041 0.000 2.389 265 I HA 0.656 4.826 4.170 0.000 0.000 0.288 265 I C -0.120 176.049 176.117 0.085 0.000 0.999 265 I CA -0.859 60.484 61.300 0.071 0.000 1.129 265 I CB 1.699 39.726 38.000 0.045 0.000 1.288 265 I HN 0.924 nan 8.210 nan 0.000 0.444 266 A N 9.045 131.938 122.820 0.120 0.000 2.287 266 A HA 0.756 5.076 4.320 0.000 0.000 0.317 266 A C -2.575 175.019 177.584 0.017 0.000 1.220 266 A CA -1.566 50.506 52.037 0.059 0.000 0.835 266 A CB 0.619 19.649 19.000 0.050 0.000 1.180 266 A HN 0.394 nan 8.150 nan 0.000 0.500 267 P HA 0.323 nan 4.420 nan 0.000 0.278 267 P C -0.837 176.387 177.300 -0.127 0.000 1.238 267 P CA -0.279 62.799 63.100 -0.036 0.000 0.794 267 P CB 1.007 32.691 31.700 -0.025 0.000 0.955 268 L N 3.382 124.520 121.223 -0.143 0.000 2.326 268 L HA 0.489 4.829 4.340 0.000 0.000 0.278 268 L C 1.000 177.874 176.870 0.006 0.000 1.092 268 L CA 0.334 55.054 54.840 -0.200 0.000 0.810 268 L CB 0.157 42.014 42.059 -0.337 0.000 1.153 268 L HN 0.486 nan 8.230 nan 0.000 0.439 269 R N 1.311 121.814 120.500 0.004 0.000 2.680 269 R HA 0.646 4.986 4.340 0.000 0.000 0.269 269 R C -1.578 174.784 176.300 0.103 0.000 1.026 269 R CA -0.480 55.649 56.100 0.050 0.000 0.889 269 R CB 1.953 32.162 30.300 -0.153 0.000 1.241 269 R HN 0.599 nan 8.270 nan 0.000 0.463 270 S N 2.394 118.178 115.700 0.141 0.000 2.502 270 S HA 0.700 5.170 4.470 0.000 0.000 0.304 270 S C -1.676 173.042 174.600 0.197 0.000 1.097 270 S CA -0.464 57.833 58.200 0.161 0.000 1.045 270 S CB 1.150 64.474 63.200 0.207 0.000 1.019 270 S HN 0.434 nan 8.310 nan 0.000 0.481 271 F N 2.977 122.918 119.950 -0.016 0.000 2.622 271 F HA 0.633 5.160 4.527 0.000 0.000 0.318 271 F C -1.870 173.949 175.800 0.032 0.000 1.135 271 F CA -0.430 57.594 58.000 0.040 0.000 1.015 271 F CB 0.947 39.970 39.000 0.039 0.000 1.275 271 F HN 0.369 nan 8.300 nan 0.000 0.457 272 V N 5.653 125.334 119.914 -0.389 0.000 2.888 272 V HA 0.727 4.847 4.120 0.000 0.000 0.309 272 V C -1.022 174.902 176.094 -0.283 0.000 1.114 272 V CA -0.827 61.292 62.300 -0.302 0.000 0.940 272 V CB 1.907 33.395 31.823 -0.559 0.000 1.021 272 V HN 0.792 nan 8.190 nan 0.000 0.426 273 V N 0.673 120.513 119.914 -0.122 0.000 2.680 273 V HA 0.830 4.950 4.120 0.000 0.000 0.309 273 V C -0.756 175.411 176.094 0.122 0.000 1.052 273 V CA -0.564 61.729 62.300 -0.012 0.000 0.908 273 V CB 2.000 33.825 31.823 0.002 0.000 1.001 273 V HN 0.950 nan 8.190 nan 0.000 0.431 274 E N 4.801 125.119 120.200 0.197 0.000 2.263 274 E HA 0.504 4.854 4.350 0.000 0.000 0.268 274 E C -2.805 173.873 176.600 0.131 0.000 0.884 274 E CA -1.774 54.739 56.400 0.188 0.000 0.766 274 E CB 3.138 33.008 29.700 0.283 0.000 1.196 274 E HN 0.652 nan 8.360 nan 0.000 0.416 275 P HA 0.177 nan 4.420 nan 0.000 0.307 275 P C -0.083 177.286 177.300 0.116 0.000 1.306 275 P CA -0.304 62.861 63.100 0.108 0.000 0.742 275 P CB 0.936 32.699 31.700 0.104 0.000 1.349 276 M N -1.283 118.408 119.600 0.152 0.000 2.589 276 M HA 0.147 4.627 4.480 0.000 0.000 0.344 276 M C 0.370 176.822 176.300 0.252 0.000 1.168 276 M CA 0.145 55.566 55.300 0.202 0.000 0.956 276 M CB 0.131 32.867 32.600 0.227 0.000 1.370 276 M HN 0.339 nan 8.290 nan 0.000 0.518 277 Q N -0.934 118.960 119.800 0.158 0.000 2.575 277 Q HA 0.457 4.798 4.340 0.000 0.000 0.290 277 Q C -1.416 174.597 176.000 0.023 0.000 0.963 277 Q CA -1.013 54.801 55.803 0.019 0.000 0.783 277 Q CB 1.990 30.727 28.738 -0.001 0.000 1.467 277 Q HN 0.235 nan 8.270 nan 0.000 0.402 278 H N -0.486 118.446 119.070 -0.231 0.000 3.287 278 H HA 0.459 5.015 4.556 0.000 0.000 0.330 278 H C 0.230 175.434 175.328 -0.206 0.000 1.064 278 H CA 1.031 56.984 56.048 -0.158 0.000 1.544 278 H CB 0.993 30.691 29.762 -0.107 0.000 1.918 278 H HN 1.128 nan 8.280 nan 0.000 0.477 279 G N 4.189 112.726 108.800 -0.440 0.000 2.596 279 G HA2 -0.371 3.589 3.960 0.000 0.000 0.304 279 G HA3 -0.371 3.589 3.960 0.000 0.000 0.304 279 G C 0.816 175.530 174.900 -0.310 0.000 1.189 279 G CA 0.411 45.279 45.100 -0.386 0.000 0.986 279 G HN 0.658 nan 8.290 nan 0.000 0.548 280 R N -0.180 120.184 120.500 -0.227 0.000 2.388 280 R HA 0.382 4.722 4.340 0.000 0.000 0.247 280 R C 0.440 176.648 176.300 -0.153 0.000 0.931 280 R CA -0.130 55.939 56.100 -0.052 0.000 1.082 280 R CB 0.083 30.413 30.300 0.049 0.000 1.135 280 R HN 0.373 nan 8.270 nan 0.000 0.525 281 L N 0.475 121.458 121.223 -0.399 0.000 2.295 281 L HA 0.477 4.817 4.340 0.000 0.000 0.285 281 L C -1.256 175.240 176.870 -0.625 0.000 1.035 281 L CA -0.297 54.369 54.840 -0.291 0.000 0.806 281 L CB 0.713 42.702 42.059 -0.117 0.000 1.214 281 L HN -0.165 nan 8.230 nan 0.000 0.426 282 F N 5.169 125.100 119.950 -0.032 0.000 2.529 282 F HA 0.538 5.065 4.527 0.000 0.000 0.320 282 F C -0.423 175.359 175.800 -0.030 0.000 1.118 282 F CA -0.672 57.267 58.000 -0.102 0.000 0.915 282 F CB 1.536 40.287 39.000 -0.416 0.000 1.161 282 F HN 0.251 nan 8.300 nan 0.000 0.445 283 L N 3.180 124.543 121.223 0.233 0.000 2.357 283 L HA 0.867 5.208 4.340 0.000 0.000 0.273 283 L C -0.045 176.974 176.870 0.248 0.000 1.080 283 L CA -0.792 54.156 54.840 0.180 0.000 0.803 283 L CB 1.393 43.533 42.059 0.136 0.000 1.174 283 L HN 0.781 nan 8.230 nan 0.000 0.443 284 A N 1.402 124.300 122.820 0.130 0.000 2.520 284 A HA 0.783 5.103 4.320 0.000 0.000 0.298 284 A C 0.036 177.616 177.584 -0.007 0.000 1.051 284 A CA 0.140 52.256 52.037 0.130 0.000 0.690 284 A CB 1.474 20.564 19.000 0.150 0.000 1.281 284 A HN 1.006 nan 8.150 nan 0.000 0.402 285 G N 1.523 110.292 108.800 -0.053 0.000 2.547 285 G HA2 -0.238 3.723 3.960 0.000 0.000 0.271 285 G HA3 -0.238 3.723 3.960 0.000 0.000 0.271 285 G C 0.343 175.035 174.900 -0.347 0.000 1.209 285 G CA 0.833 45.869 45.100 -0.107 0.000 0.959 285 G HN 0.865 nan 8.290 nan 0.000 0.563 286 D N 0.885 121.207 120.400 -0.129 0.000 2.311 286 D HA 0.174 4.814 4.640 0.000 0.000 0.212 286 D C 2.577 178.850 176.300 -0.044 0.000 0.972 286 D CA 1.881 55.838 54.000 -0.071 0.000 0.887 286 D CB -0.543 40.263 40.800 0.009 0.000 0.915 286 D HN 0.865 nan 8.370 nan 0.000 0.497 287 A N 0.193 122.965 122.820 -0.081 0.000 2.015 287 A HA 0.112 4.432 4.320 0.000 0.000 0.219 287 A C 2.132 179.709 177.584 -0.012 0.000 1.163 287 A CA 1.695 53.701 52.037 -0.051 0.000 0.646 287 A CB -0.117 18.862 19.000 -0.036 0.000 0.806 287 A HN 0.239 nan 8.150 nan 0.000 0.448 288 A N -1.318 121.434 122.820 -0.114 0.000 2.167 288 A HA 0.478 4.798 4.320 0.000 0.000 0.208 288 A C 0.542 178.203 177.584 0.128 0.000 1.198 288 A CA 0.890 52.915 52.037 -0.020 0.000 0.863 288 A CB 0.035 18.998 19.000 -0.060 0.000 0.904 288 A HN 0.834 nan 8.150 nan 0.000 0.484 289 H N -2.747 116.482 119.070 0.265 0.000 3.068 289 H HA 0.688 5.244 4.556 0.000 0.000 0.342 289 H C -1.503 173.917 175.328 0.153 0.000 1.284 289 H CA -1.271 54.938 56.048 0.267 0.000 1.181 289 H CB 0.343 30.109 29.762 0.007 0.000 1.898 289 H HN -0.069 nan 8.280 nan 0.000 0.540 290 I N 2.187 122.929 120.570 0.286 0.000 2.608 290 I HA 0.534 4.704 4.170 0.000 0.000 0.295 290 I C -0.172 175.967 176.117 0.037 0.000 1.049 290 I CA -1.015 60.315 61.300 0.050 0.000 1.063 290 I CB 1.828 39.700 38.000 -0.213 0.000 1.248 290 I HN 0.730 nan 8.210 nan 0.000 0.424 291 V N 3.433 123.338 119.914 -0.014 0.000 2.914 291 V HA 0.730 4.850 4.120 0.000 0.000 0.314 291 V C -2.672 173.357 176.094 -0.108 0.000 1.084 291 V CA -2.120 60.164 62.300 -0.025 0.000 0.963 291 V CB 1.856 33.664 31.823 -0.025 0.000 1.025 291 V HN 0.554 nan 8.190 nan 0.000 0.432 292 P HA 0.287 nan 4.420 nan 0.000 0.271 292 P C -2.214 174.861 177.300 -0.375 0.000 1.218 292 P CA -1.517 61.380 63.100 -0.338 0.000 0.780 292 P CB 0.560 31.981 31.700 -0.465 0.000 0.901 293 P HA -0.102 nan 4.420 nan 0.000 0.234 293 P C 1.101 178.256 177.300 -0.243 0.000 1.167 293 P CA 1.047 63.843 63.100 -0.506 0.000 0.763 293 P CB -0.560 30.660 31.700 -0.799 0.000 0.835 294 T N -0.320 114.101 114.554 -0.222 0.000 2.721 294 T HA -0.143 4.207 4.350 0.000 0.000 0.268 294 T C 1.986 176.808 174.700 0.203 0.000 1.038 294 T CA 1.960 64.174 62.100 0.190 0.000 1.145 294 T CB -0.944 67.929 68.868 0.009 0.000 0.858 294 T HN 0.275 nan 8.240 nan 0.000 0.459 295 G N -0.233 108.600 108.800 0.055 0.000 3.088 295 G HA2 0.428 4.388 3.960 0.000 0.000 0.217 295 G HA3 0.428 4.388 3.960 0.000 0.000 0.217 295 G C 0.803 175.782 174.900 0.131 0.000 1.159 295 G CA 0.258 45.436 45.100 0.130 0.000 0.760 295 G HN 0.789 nan 8.290 nan 0.000 0.550 296 A N 0.105 122.993 122.820 0.112 0.000 2.869 296 A HA -0.168 4.152 4.320 0.000 0.000 0.280 296 A C 1.721 179.313 177.584 0.013 0.000 1.458 296 A CA 1.511 53.589 52.037 0.067 0.000 0.776 296 A CB -1.682 17.365 19.000 0.079 0.000 1.028 296 A HN 0.362 nan 8.150 nan 0.000 0.547 297 K N -1.017 119.395 120.400 0.020 0.000 2.356 297 K HA 0.093 4.413 4.320 0.000 0.000 0.195 297 K C 2.202 178.808 176.600 0.010 0.000 1.037 297 K CA 0.878 57.173 56.287 0.014 0.000 1.014 297 K CB -0.305 32.217 32.500 0.035 0.000 0.815 297 K HN 0.675 nan 8.250 nan 0.000 0.507 298 G N 2.488 111.294 108.800 0.010 0.000 2.586 298 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 298 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 298 G C 1.462 176.396 174.900 0.057 0.000 1.216 298 G CA 0.878 45.997 45.100 0.032 0.000 0.786 298 G HN 0.238 nan 8.290 nan 0.000 0.583 299 L N 0.816 122.067 121.223 0.046 0.000 2.201 299 L HA 0.098 4.438 4.340 0.000 0.000 0.212 299 L C 2.247 179.154 176.870 0.062 0.000 1.105 299 L CA 1.463 56.337 54.840 0.057 0.000 0.775 299 L CB -0.387 41.705 42.059 0.054 0.000 0.913 299 L HN 0.129 nan 8.230 nan 0.000 0.440 300 N N -0.651 118.078 118.700 0.048 0.000 2.270 300 N HA -0.083 4.658 4.740 0.000 0.000 0.181 300 N C 1.845 177.372 175.510 0.028 0.000 1.016 300 N CA 1.252 54.331 53.050 0.049 0.000 0.870 300 N CB -0.072 38.434 38.487 0.033 0.000 0.979 300 N HN 0.391 nan 8.380 nan 0.000 0.431 301 L N 0.803 122.034 121.223 0.014 0.000 2.109 301 L HA -0.030 4.310 4.340 0.000 0.000 0.207 301 L C 2.450 179.363 176.870 0.070 0.000 1.086 301 L CA 0.623 55.450 54.840 -0.020 0.000 0.760 301 L CB -0.404 41.603 42.059 -0.087 0.000 0.910 301 L HN 0.082 nan 8.230 nan 0.000 0.437 302 A N 0.222 123.116 122.820 0.123 0.000 1.908 302 A HA -0.208 4.113 4.320 0.000 0.000 0.218 302 A C 2.524 180.161 177.584 0.088 0.000 1.181 302 A CA 1.798 53.907 52.037 0.120 0.000 0.627 302 A CB -0.626 18.429 19.000 0.091 0.000 0.818 302 A HN 0.408 nan 8.150 nan 0.000 0.445 303 A N 0.299 123.166 122.820 0.077 0.000 1.902 303 A HA -0.092 4.228 4.320 0.000 0.000 0.217 303 A C 2.502 180.126 177.584 0.066 0.000 1.181 303 A CA 2.352 54.448 52.037 0.098 0.000 0.623 303 A CB -0.945 18.140 19.000 0.142 0.000 0.818 303 A HN 0.959 nan 8.150 nan 0.000 0.443 304 S N 0.024 115.674 115.700 -0.082 0.000 2.406 304 S HA -0.141 4.329 4.470 0.000 0.000 0.228 304 S C 1.377 175.885 174.600 -0.153 0.000 1.020 304 S CA 1.231 59.215 58.200 -0.361 0.000 0.965 304 S CB -0.429 62.349 63.200 -0.703 0.000 0.798 304 S HN 0.492 nan 8.310 nan 0.000 0.488 305 D N 1.762 122.150 120.400 -0.020 0.000 2.097 305 D HA -0.024 4.616 4.640 0.000 0.000 0.195 305 D C 2.140 178.563 176.300 0.205 0.000 0.989 305 D CA 0.960 55.019 54.000 0.097 0.000 0.827 305 D CB -0.645 40.273 40.800 0.197 0.000 0.966 305 D HN 0.288 nan 8.370 nan 0.000 0.456 306 V N 0.546 120.551 119.914 0.151 0.000 2.343 306 V HA -0.221 3.899 4.120 0.000 0.000 0.247 306 V C 2.590 178.797 176.094 0.188 0.000 1.051 306 V CA 1.867 64.255 62.300 0.147 0.000 1.036 306 V CB -0.457 31.426 31.823 0.100 0.000 0.654 306 V HN 0.195 nan 8.190 nan 0.000 0.451 307 S N -0.731 115.083 115.700 0.189 0.000 2.370 307 S HA -0.229 4.241 4.470 0.000 0.000 0.226 307 S C 2.083 176.825 174.600 0.237 0.000 1.033 307 S CA 2.453 60.819 58.200 0.278 0.000 1.011 307 S CB -0.350 63.065 63.200 0.358 0.000 0.852 307 S HN 0.706 nan 8.310 nan 0.000 0.457 308 T N 2.514 117.161 114.554 0.155 0.000 2.737 308 T HA -0.015 4.335 4.350 0.000 0.000 0.265 308 T C 1.696 176.498 174.700 0.170 0.000 1.038 308 T CA 1.297 63.479 62.100 0.137 0.000 1.144 308 T CB -0.503 68.413 68.868 0.080 0.000 0.866 308 T HN 0.267 nan 8.240 nan 0.000 0.434 309 L N 0.794 122.158 121.223 0.235 0.000 2.012 309 L HA -0.066 4.274 4.340 0.000 0.000 0.210 309 L C 2.166 179.001 176.870 -0.058 0.000 1.073 309 L CA 1.730 56.553 54.840 -0.029 0.000 0.748 309 L CB -1.110 40.848 42.059 -0.169 0.000 0.891 309 L HN 0.360 nan 8.230 nan 0.000 0.431 310 Y N 1.105 121.375 120.300 -0.050 0.000 2.097 310 Y HA -0.279 4.271 4.550 0.000 0.000 0.282 310 Y C 2.560 178.444 175.900 -0.027 0.000 1.152 310 Y CA 2.257 60.336 58.100 -0.035 0.000 1.136 310 Y CB -0.482 37.983 38.460 0.008 0.000 0.975 310 Y HN 0.250 nan 8.280 nan 0.000 0.498 311 R N 0.255 120.529 120.500 -0.377 0.000 2.120 311 R HA -0.120 4.220 4.340 0.000 0.000 0.234 311 R C 2.298 178.444 176.300 -0.256 0.000 1.123 311 R CA 1.738 57.580 56.100 -0.429 0.000 0.975 311 R CB -0.895 29.284 30.300 -0.203 0.000 0.866 311 R HN 0.411 nan 8.270 nan 0.000 0.446 312 L N 0.824 121.941 121.223 -0.178 0.000 2.156 312 L HA -0.086 4.254 4.340 0.000 0.000 0.208 312 L C 2.412 179.144 176.870 -0.230 0.000 1.095 312 L CA 0.876 55.611 54.840 -0.176 0.000 0.770 312 L CB -0.340 41.621 42.059 -0.164 0.000 0.914 312 L HN 0.124 nan 8.230 nan 0.000 0.439 313 L N -0.760 120.317 121.223 -0.243 0.000 2.156 313 L HA -0.189 4.151 4.340 0.000 0.000 0.208 313 L C 2.449 179.312 176.870 -0.012 0.000 1.095 313 L CA 0.788 55.527 54.840 -0.168 0.000 0.770 313 L CB -0.225 41.787 42.059 -0.078 0.000 0.914 313 L HN 0.274 nan 8.230 nan 0.000 0.439 314 L N -0.460 120.697 121.223 -0.111 0.000 2.005 314 L HA -0.204 4.136 4.340 0.000 0.000 0.207 314 L C 2.770 179.614 176.870 -0.044 0.000 1.072 314 L CA 1.312 56.104 54.840 -0.080 0.000 0.744 314 L CB -0.301 41.607 42.059 -0.252 0.000 0.895 314 L HN 0.226 nan 8.230 nan 0.000 0.433 315 K N -0.143 120.201 120.400 -0.094 0.000 2.074 315 K HA -0.212 4.108 4.320 0.000 0.000 0.209 315 K C 2.018 178.583 176.600 -0.059 0.000 1.048 315 K CA 1.581 57.826 56.287 -0.069 0.000 0.926 315 K CB -0.393 32.059 32.500 -0.080 0.000 0.713 315 K HN 0.359 nan 8.250 nan 0.000 0.444 316 A N 0.253 123.014 122.820 -0.099 0.000 1.858 316 A HA -0.178 4.142 4.320 0.000 0.000 0.216 316 A C 2.100 179.593 177.584 -0.151 0.000 1.190 316 A CA 1.448 53.392 52.037 -0.154 0.000 0.617 316 A CB -0.737 18.096 19.000 -0.277 0.000 0.827 316 A HN 0.274 nan 8.150 nan 0.000 0.443 317 Y N -1.174 119.124 120.300 -0.002 0.000 2.243 317 Y HA 0.027 4.577 4.550 0.000 0.000 0.293 317 Y C 2.650 178.554 175.900 0.007 0.000 1.124 317 Y CA 1.645 59.758 58.100 0.023 0.000 1.159 317 Y CB -0.176 38.301 38.460 0.029 0.000 1.008 317 Y HN 0.207 nan 8.280 nan 0.000 0.527 318 R N 0.076 120.665 120.500 0.149 0.000 2.100 318 R HA -0.028 4.312 4.340 0.000 0.000 0.220 318 R C 1.164 177.489 176.300 0.041 0.000 1.091 318 R CA 1.238 57.385 56.100 0.079 0.000 0.986 318 R CB 0.121 30.447 30.300 0.044 0.000 0.888 318 R HN 0.343 nan 8.270 nan 0.000 0.444 319 E N -1.513 118.699 120.200 0.020 0.000 2.526 319 E HA 0.148 4.498 4.350 0.000 0.000 0.208 319 E C 0.344 176.941 176.600 -0.004 0.000 0.997 319 E CA 0.346 56.748 56.400 0.003 0.000 0.961 319 E CB 1.329 31.023 29.700 -0.010 0.000 1.030 319 E HN 0.488 nan 8.360 nan 0.000 0.483 320 G N 2.716 111.511 108.800 -0.008 0.000 2.168 320 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 320 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 320 G C 0.417 175.301 174.900 -0.027 0.000 0.997 320 G CA 0.043 45.132 45.100 -0.019 0.000 0.708 320 G HN 0.076 nan 8.290 nan 0.000 0.520 321 R N 0.666 121.145 120.500 -0.035 0.000 4.390 321 R HA 0.315 4.655 4.340 0.000 0.000 0.229 321 R C 1.781 178.053 176.300 -0.047 0.000 1.674 321 R CA 0.222 56.301 56.100 -0.034 0.000 1.526 321 R CB -0.069 30.212 30.300 -0.033 0.000 1.418 321 R HN 0.341 nan 8.270 nan 0.000 0.790 322 G N 1.637 110.413 108.800 -0.039 0.000 2.509 322 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 322 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 322 G C 1.283 176.185 174.900 0.003 0.000 1.124 322 G CA 0.171 45.256 45.100 -0.026 0.000 0.776 322 G HN 0.436 nan 8.290 nan 0.000 0.547 323 E N 0.897 121.100 120.200 0.004 0.000 2.285 323 E HA -0.017 4.333 4.350 0.000 0.000 0.194 323 E C 2.216 178.827 176.600 0.019 0.000 0.997 323 E CA 0.168 56.580 56.400 0.020 0.000 0.845 323 E CB -0.547 29.163 29.700 0.016 0.000 0.782 323 E HN 0.457 nan 8.360 nan 0.000 0.491 324 L N 0.652 121.873 121.223 -0.004 0.000 2.265 324 L HA -0.067 4.273 4.340 0.000 0.000 0.215 324 L C 2.584 179.458 176.870 0.008 0.000 1.117 324 L CA 0.528 55.365 54.840 -0.004 0.000 0.782 324 L CB -0.448 41.595 42.059 -0.026 0.000 0.914 324 L HN 0.079 nan 8.230 nan 0.000 0.441 325 L N -0.435 120.783 121.223 -0.008 0.000 2.353 325 L HA -0.169 4.171 4.340 0.000 0.000 0.220 325 L C 2.416 179.393 176.870 0.179 0.000 1.133 325 L CA 0.658 55.503 54.840 0.007 0.000 0.798 325 L CB -0.403 41.619 42.059 -0.062 0.000 0.922 325 L HN 0.287 nan 8.230 nan 0.000 0.445 326 E N 0.184 120.469 120.200 0.141 0.000 2.268 326 E HA -0.125 4.225 4.350 0.000 0.000 0.195 326 E C 1.954 178.643 176.600 0.149 0.000 0.995 326 E CA 0.684 57.175 56.400 0.151 0.000 0.836 326 E CB -0.032 29.725 29.700 0.094 0.000 0.763 326 E HN 0.487 nan 8.360 nan 0.000 0.491 327 R N -0.318 120.256 120.500 0.124 0.000 2.313 327 R HA -0.017 4.323 4.340 0.000 0.000 0.199 327 R C 1.802 178.174 176.300 0.121 0.000 0.958 327 R CA -0.068 56.090 56.100 0.096 0.000 1.047 327 R CB -0.151 30.182 30.300 0.054 0.000 0.955 327 R HN 0.174 nan 8.270 nan 0.000 0.481 328 Y N 1.696 122.032 120.300 0.061 0.000 2.040 328 Y HA -0.342 4.208 4.550 0.000 0.000 0.275 328 Y C 2.280 178.225 175.900 0.075 0.000 1.171 328 Y CA 2.026 60.163 58.100 0.063 0.000 1.123 328 Y CB -0.365 38.171 38.460 0.127 0.000 0.963 328 Y HN -0.086 nan 8.280 nan 0.000 0.493 329 S N 0.287 116.008 115.700 0.036 0.000 2.370 329 S HA -0.228 4.242 4.470 0.000 0.000 0.226 329 S C 2.264 176.822 174.600 -0.069 0.000 1.033 329 S CA 1.138 59.306 58.200 -0.054 0.000 1.011 329 S CB -0.935 62.321 63.200 0.092 0.000 0.852 329 S HN 0.663 nan 8.310 nan 0.000 0.457 330 A N 1.490 124.301 122.820 -0.015 0.000 1.877 330 A HA -0.058 4.262 4.320 0.000 0.000 0.216 330 A C 2.087 179.642 177.584 -0.049 0.000 1.186 330 A CA 1.275 53.305 52.037 -0.012 0.000 0.620 330 A CB -0.741 18.265 19.000 0.009 0.000 0.822 330 A HN 0.474 nan 8.150 nan 0.000 0.443 331 I N -0.677 119.848 120.570 -0.074 0.000 2.142 331 I HA -0.337 3.833 4.170 0.000 0.000 0.240 331 I C 2.611 178.637 176.117 -0.152 0.000 1.078 331 I CA 1.365 62.609 61.300 -0.093 0.000 1.343 331 I CB -0.589 37.365 38.000 -0.077 0.000 1.046 331 I HN 0.385 nan 8.210 nan 0.000 0.405 332 C N 0.706 119.848 119.300 -0.264 0.000 2.432 332 C HA -0.146 4.314 4.460 0.000 0.000 0.277 332 C C 2.768 177.634 174.990 -0.206 0.000 1.249 332 C CA 0.610 59.453 59.018 -0.293 0.000 1.725 332 C CB -1.009 26.443 27.740 -0.480 0.000 2.028 332 C HN 0.450 nan 8.230 nan 0.000 0.477 333 L N 0.124 121.255 121.223 -0.153 0.000 2.127 333 L HA -0.191 4.150 4.340 0.000 0.000 0.211 333 L C 2.872 179.735 176.870 -0.011 0.000 1.089 333 L CA 1.413 56.200 54.840 -0.089 0.000 0.757 333 L CB -0.600 41.467 42.059 0.013 0.000 0.899 333 L HN 0.384 nan 8.230 nan 0.000 0.434 334 R N -0.374 120.116 120.500 -0.017 0.000 2.073 334 R HA -0.198 4.142 4.340 0.000 0.000 0.234 334 R C 2.445 178.739 176.300 -0.009 0.000 1.134 334 R CA 1.634 57.742 56.100 0.012 0.000 0.952 334 R CB -0.288 30.005 30.300 -0.012 0.000 0.850 334 R HN 0.264 nan 8.270 nan 0.000 0.433 335 R N 0.693 121.147 120.500 -0.077 0.000 2.092 335 R HA -0.051 4.289 4.340 0.000 0.000 0.231 335 R C 2.189 178.409 176.300 -0.134 0.000 1.119 335 R CA 1.099 57.138 56.100 -0.101 0.000 0.970 335 R CB -0.129 30.077 30.300 -0.157 0.000 0.864 335 R HN 0.171 nan 8.270 nan 0.000 0.440 336 I N -0.787 119.650 120.570 -0.221 0.000 2.179 336 I HA -0.292 3.878 4.170 0.000 0.000 0.242 336 I C 1.742 177.664 176.117 -0.324 0.000 1.088 336 I CA 1.462 62.534 61.300 -0.380 0.000 1.357 336 I CB -0.264 37.398 38.000 -0.563 0.000 1.051 336 I HN 0.325 nan 8.210 nan 0.000 0.409 337 W N 1.316 122.529 121.300 -0.145 0.000 2.363 337 W HA -0.158 4.502 4.660 0.000 0.000 0.296 337 W C 2.563 179.047 176.519 -0.059 0.000 1.212 337 W CA 0.806 58.076 57.345 -0.124 0.000 1.260 337 W CB -0.043 29.322 29.460 -0.159 0.000 1.131 337 W HN -0.039 nan 8.180 nan 0.000 0.530 338 K N -0.314 120.181 120.400 0.158 0.000 2.155 338 K HA -0.068 4.253 4.320 0.000 0.000 0.203 338 K C 2.194 178.879 176.600 0.141 0.000 1.052 338 K CA 1.207 57.573 56.287 0.131 0.000 0.948 338 K CB -0.406 32.132 32.500 0.064 0.000 0.728 338 K HN 0.093 nan 8.250 nan 0.000 0.448 339 A N 1.641 124.501 122.820 0.066 0.000 1.929 339 A HA -0.137 4.183 4.320 0.000 0.000 0.216 339 A C 1.912 179.578 177.584 0.137 0.000 1.176 339 A CA 1.138 53.229 52.037 0.089 0.000 0.628 339 A CB -0.167 18.818 19.000 -0.026 0.000 0.816 339 A HN 0.136 nan 8.150 nan 0.000 0.444 340 E N -0.263 119.971 120.200 0.058 0.000 2.077 340 E HA -0.204 4.146 4.350 0.000 0.000 0.193 340 E C 2.192 178.968 176.600 0.293 0.000 0.989 340 E CA 1.020 57.479 56.400 0.098 0.000 0.800 340 E CB -0.319 29.349 29.700 -0.053 0.000 0.746 340 E HN 0.610 nan 8.360 nan 0.000 0.452 341 R N -0.077 120.629 120.500 0.342 0.000 2.075 341 R HA -0.123 4.217 4.340 0.000 0.000 0.232 341 R C 2.299 178.921 176.300 0.536 0.000 1.126 341 R CA 0.839 57.215 56.100 0.460 0.000 0.963 341 R CB -0.344 30.164 30.300 0.347 0.000 0.858 341 R HN 0.107 nan 8.270 nan 0.000 0.435 342 F N 1.367 121.471 119.950 0.256 0.000 2.134 342 F HA -0.132 4.396 4.527 0.000 0.000 0.299 342 F C 2.241 178.193 175.800 0.253 0.000 1.097 342 F CA 1.708 59.847 58.000 0.232 0.000 1.264 342 F CB -0.432 38.646 39.000 0.131 0.000 1.001 342 F HN -0.052 nan 8.300 nan 0.000 0.479 343 S N -0.433 115.339 115.700 0.121 0.000 2.382 343 S HA -0.242 4.228 4.470 0.000 0.000 0.228 343 S C 1.607 176.189 174.600 -0.031 0.000 1.027 343 S CA 1.308 59.487 58.200 -0.036 0.000 0.991 343 S CB -0.955 62.272 63.200 0.045 0.000 0.823 343 S HN 0.734 nan 8.310 nan 0.000 0.469 344 W N 1.150 122.463 121.300 0.022 0.000 2.379 344 W HA -0.115 4.546 4.660 0.000 0.000 0.307 344 W C 1.964 178.502 176.519 0.033 0.000 1.200 344 W CA 1.017 58.411 57.345 0.082 0.000 1.297 344 W CB -0.843 28.728 29.460 0.184 0.000 1.140 344 W HN 0.364 nan 8.180 nan 0.000 0.507 345 W N 1.252 122.223 121.300 -0.547 0.000 2.332 345 W HA -0.310 4.350 4.660 0.000 0.000 0.321 345 W C 2.418 178.564 176.519 -0.622 0.000 1.219 345 W CA 3.200 60.066 57.345 -0.798 0.000 1.277 345 W CB -0.900 28.318 29.460 -0.404 0.000 1.161 345 W HN -0.183 nan 8.180 nan 0.000 0.476 346 M N 0.047 119.254 119.600 -0.656 0.000 2.106 346 M HA -0.229 4.251 4.480 0.000 0.000 0.259 346 M C 1.823 177.785 176.300 -0.563 0.000 1.068 346 M CA 2.435 57.290 55.300 -0.741 0.000 1.100 346 M CB -1.921 30.321 32.600 -0.598 0.000 1.351 346 M HN 0.033 nan 8.290 nan 0.000 0.404 347 T N 0.813 115.107 114.554 -0.432 0.000 2.708 347 T HA -0.100 4.250 4.350 0.000 0.000 0.266 347 T C 1.927 176.543 174.700 -0.140 0.000 1.037 347 T CA 2.041 63.976 62.100 -0.274 0.000 1.146 347 T CB -0.355 68.244 68.868 -0.448 0.000 0.865 347 T HN 0.618 nan 8.240 nan 0.000 0.435 348 S N 1.663 117.157 115.700 -0.343 0.000 2.447 348 S HA -0.064 4.406 4.470 0.000 0.000 0.233 348 S C 2.213 176.682 174.600 -0.219 0.000 1.006 348 S CA 1.016 59.114 58.200 -0.171 0.000 0.957 348 S CB -0.699 62.162 63.200 -0.565 0.000 0.773 348 S HN 0.500 nan 8.310 nan 0.000 0.507 349 V N -1.363 118.229 119.914 -0.535 0.000 3.174 349 V HA 0.371 4.491 4.120 0.000 0.000 0.254 349 V C 1.903 177.822 176.094 -0.291 0.000 1.120 349 V CA 0.546 62.549 62.300 -0.496 0.000 1.114 349 V CB -0.732 30.573 31.823 -0.864 0.000 0.756 349 V HN 0.462 nan 8.190 nan 0.000 0.467 350 L N -0.610 120.470 121.223 -0.239 0.000 2.513 350 L HA 0.368 4.708 4.340 0.000 0.000 0.222 350 L C 0.771 177.554 176.870 -0.144 0.000 1.096 350 L CA 0.188 54.950 54.840 -0.130 0.000 0.857 350 L CB -0.181 41.823 42.059 -0.092 0.000 1.026 350 L HN 0.393 nan 8.230 nan 0.000 0.469 351 H N -1.010 117.950 119.070 -0.183 0.000 2.525 351 H HA 0.435 4.991 4.556 0.000 0.000 0.340 351 H C -0.389 174.809 175.328 -0.217 0.000 1.168 351 H CA -0.654 55.180 56.048 -0.356 0.000 1.247 351 H CB 0.965 30.217 29.762 -0.849 0.000 1.568 351 H HN -0.244 nan 8.280 nan 0.000 0.536 352 R N 1.493 121.905 120.500 -0.146 0.000 2.207 352 R HA 0.277 4.617 4.340 0.000 0.000 0.334 352 R C -1.250 175.037 176.300 -0.022 0.000 1.013 352 R CA -0.450 55.655 56.100 0.007 0.000 0.858 352 R CB -0.147 30.162 30.300 0.014 0.000 1.094 352 R HN 0.376 nan 8.270 nan 0.000 0.457 353 F N 4.922 124.964 119.950 0.154 0.000 2.384 353 F HA 0.309 4.837 4.527 0.000 0.000 0.338 353 F C -0.660 175.244 175.800 0.174 0.000 1.103 353 F CA -1.862 56.280 58.000 0.237 0.000 1.157 353 F CB 0.743 39.872 39.000 0.215 0.000 1.167 353 F HN 0.517 nan 8.300 nan 0.000 0.529 354 P HA -0.178 nan 4.420 nan 0.000 0.213 354 P C -0.248 177.161 177.300 0.182 0.000 1.170 354 P CA 1.570 64.799 63.100 0.215 0.000 0.902 354 P CB -0.117 31.696 31.700 0.189 0.000 0.789 355 D N 0.277 120.788 120.400 0.185 0.000 2.970 355 D HA 0.175 4.815 4.640 0.000 0.000 0.282 355 D C -0.319 176.060 176.300 0.132 0.000 1.291 355 D CA -0.575 53.506 54.000 0.136 0.000 0.967 355 D CB -0.714 40.151 40.800 0.109 0.000 1.017 355 D HN 0.094 nan 8.370 nan 0.000 0.512 356 T N -1.177 113.463 114.554 0.143 0.000 2.806 356 T HA 0.393 4.743 4.350 0.000 0.000 0.290 356 T C 0.175 174.935 174.700 0.100 0.000 0.966 356 T CA -1.047 61.126 62.100 0.121 0.000 1.060 356 T CB 1.436 70.385 68.868 0.135 0.000 0.927 356 T HN 0.244 nan 8.240 nan 0.000 0.485 357 D N 2.410 122.869 120.400 0.098 0.000 2.398 357 D HA 0.364 5.004 4.640 0.000 0.000 0.247 357 D C 1.486 177.850 176.300 0.107 0.000 1.227 357 D CA -0.544 53.517 54.000 0.102 0.000 0.980 357 D CB 0.341 41.209 40.800 0.112 0.000 1.106 357 D HN 0.534 nan 8.370 nan 0.000 0.493 358 A N 0.175 123.062 122.820 0.110 0.000 1.883 358 A HA -0.158 4.163 4.320 0.000 0.000 0.217 358 A C 1.969 179.625 177.584 0.120 0.000 1.186 358 A CA 1.393 53.491 52.037 0.102 0.000 0.624 358 A CB -1.155 17.904 19.000 0.099 0.000 0.822 358 A HN 0.579 nan 8.150 nan 0.000 0.444 359 F N 1.529 121.495 119.950 0.027 0.000 2.043 359 F HA -0.230 4.298 4.527 0.000 0.000 0.297 359 F C 2.650 178.465 175.800 0.025 0.000 1.121 359 F CA 2.109 60.124 58.000 0.025 0.000 1.199 359 F CB -0.645 38.368 39.000 0.021 0.000 0.968 359 F HN 0.210 nan 8.300 nan 0.000 0.478 360 S N -0.154 115.549 115.700 0.005 0.000 2.387 360 S HA -0.289 4.181 4.470 0.000 0.000 0.230 360 S C 1.883 176.416 174.600 -0.112 0.000 1.035 360 S CA 1.602 59.751 58.200 -0.085 0.000 1.014 360 S CB -0.475 62.737 63.200 0.020 0.000 0.836 360 S HN 0.549 nan 8.310 nan 0.000 0.466 361 Q N 0.287 120.057 119.800 -0.049 0.000 2.050 361 Q HA -0.010 4.330 4.340 0.000 0.000 0.202 361 Q C 2.500 178.455 176.000 -0.074 0.000 0.980 361 Q CA 0.868 56.653 55.803 -0.030 0.000 0.840 361 Q CB -0.094 28.651 28.738 0.013 0.000 0.898 361 Q HN 0.259 nan 8.270 nan 0.000 0.424 362 R N 0.398 120.829 120.500 -0.115 0.000 2.096 362 R HA -0.101 4.239 4.340 0.000 0.000 0.235 362 R C 2.131 178.319 176.300 -0.186 0.000 1.127 362 R CA 0.932 56.955 56.100 -0.128 0.000 0.968 362 R CB -0.360 29.865 30.300 -0.125 0.000 0.861 362 R HN 0.323 nan 8.270 nan 0.000 0.440 363 I N 0.952 121.327 120.570 -0.326 0.000 2.315 363 I HA -0.257 3.913 4.170 0.000 0.000 0.248 363 I C 2.549 178.582 176.117 -0.139 0.000 1.117 363 I CA 1.155 62.285 61.300 -0.282 0.000 1.404 363 I CB -1.012 36.760 38.000 -0.379 0.000 1.071 363 I HN 0.289 nan 8.210 nan 0.000 0.419 364 Q N 0.787 120.508 119.800 -0.132 0.000 2.084 364 Q HA -0.274 4.066 4.340 0.000 0.000 0.202 364 Q C 2.278 178.210 176.000 -0.113 0.000 0.978 364 Q CA 1.887 57.621 55.803 -0.114 0.000 0.844 364 Q CB -0.057 28.629 28.738 -0.086 0.000 0.898 364 Q HN 0.543 nan 8.270 nan 0.000 0.426 365 Q N -0.625 119.129 119.800 -0.078 0.000 2.079 365 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 365 Q C 1.699 177.664 176.000 -0.059 0.000 0.974 365 Q CA 1.917 57.688 55.803 -0.052 0.000 0.840 365 Q CB 0.052 28.811 28.738 0.035 0.000 0.898 365 Q HN 0.381 nan 8.270 nan 0.000 0.430 366 T N 1.229 115.770 114.554 -0.022 0.000 2.867 366 T HA -0.099 4.251 4.350 0.000 0.000 0.268 366 T C 1.427 176.181 174.700 0.090 0.000 1.057 366 T CA 1.001 63.118 62.100 0.028 0.000 1.136 366 T CB -0.078 68.793 68.868 0.005 0.000 0.874 366 T HN 0.307 nan 8.240 nan 0.000 0.466 367 E N 1.132 121.385 120.200 0.089 0.000 2.051 367 E HA -0.052 4.299 4.350 0.000 0.000 0.192 367 E C 2.301 179.081 176.600 0.299 0.000 0.991 367 E CA 0.875 57.447 56.400 0.286 0.000 0.799 367 E CB -0.365 29.438 29.700 0.172 0.000 0.748 367 E HN 0.465 nan 8.360 nan 0.000 0.449 368 L N 0.770 121.956 121.223 -0.062 0.000 2.017 368 L HA -0.196 4.144 4.340 0.000 0.000 0.208 368 L C 2.438 179.171 176.870 -0.228 0.000 1.073 368 L CA 1.290 55.938 54.840 -0.320 0.000 0.745 368 L CB -0.406 41.045 42.059 -1.014 0.000 0.894 368 L HN 0.111 nan 8.230 nan 0.000 0.432 369 E N -0.930 119.181 120.200 -0.149 0.000 2.118 369 E HA -0.276 4.074 4.350 0.000 0.000 0.195 369 E C 1.953 178.628 176.600 0.125 0.000 0.992 369 E CA 1.589 58.052 56.400 0.105 0.000 0.804 369 E CB -0.162 29.648 29.700 0.184 0.000 0.741 369 E HN 0.441 nan 8.360 nan 0.000 0.458 370 Y N 0.085 120.407 120.300 0.036 0.000 2.130 370 Y HA -0.238 4.312 4.550 0.000 0.000 0.287 370 Y C 1.812 177.672 175.900 -0.067 0.000 1.124 370 Y CA 1.486 59.563 58.100 -0.039 0.000 1.118 370 Y CB -0.598 37.794 38.460 -0.113 0.000 0.994 370 Y HN -0.008 nan 8.280 nan 0.000 0.497 371 Y N -0.629 119.592 120.300 -0.132 0.000 2.333 371 Y HA -0.193 4.357 4.550 0.000 0.000 0.290 371 Y C 2.018 177.833 175.900 -0.142 0.000 1.144 371 Y CA 1.045 59.030 58.100 -0.192 0.000 1.228 371 Y CB -0.283 38.254 38.460 0.127 0.000 0.985 371 Y HN 0.183 nan 8.280 nan 0.000 0.542 372 L N -1.677 119.585 121.223 0.065 0.000 2.509 372 L HA 0.149 4.489 4.340 0.000 0.000 0.222 372 L C 2.136 179.021 176.870 0.026 0.000 1.123 372 L CA 1.134 56.018 54.840 0.073 0.000 0.856 372 L CB -0.688 41.458 42.059 0.146 0.000 0.985 372 L HN 0.162 nan 8.230 nan 0.000 0.456 373 G N -2.443 106.330 108.800 -0.045 0.000 3.192 373 G HA2 0.082 4.042 3.960 0.000 0.000 0.239 373 G HA3 0.082 4.042 3.960 0.000 0.000 0.239 373 G C 0.394 175.224 174.900 -0.116 0.000 1.084 373 G CA 0.276 45.352 45.100 -0.041 0.000 0.784 373 G HN 0.229 nan 8.290 nan 0.000 0.540 374 S N -0.043 115.505 115.700 -0.254 0.000 2.454 374 S HA 0.359 4.830 4.470 0.000 0.000 0.306 374 S C 1.001 175.488 174.600 -0.189 0.000 1.100 374 S CA -0.489 57.541 58.200 -0.283 0.000 1.087 374 S CB 1.498 64.319 63.200 -0.631 0.000 1.019 374 S HN 0.102 nan 8.310 nan 0.000 0.480 375 E N 3.399 123.535 120.200 -0.106 0.000 2.118 375 E HA -0.131 4.219 4.350 0.000 0.000 0.195 375 E C 2.079 178.639 176.600 -0.065 0.000 0.992 375 E CA 1.499 57.861 56.400 -0.063 0.000 0.804 375 E CB -0.391 29.289 29.700 -0.034 0.000 0.741 375 E HN 0.774 nan 8.360 nan 0.000 0.458 376 A N 0.820 123.590 122.820 -0.082 0.000 1.929 376 A HA -0.007 4.313 4.320 0.000 0.000 0.216 376 A C 2.450 179.983 177.584 -0.085 0.000 1.176 376 A CA 1.634 53.635 52.037 -0.060 0.000 0.628 376 A CB -0.821 18.161 19.000 -0.031 0.000 0.816 376 A HN 0.324 nan 8.150 nan 0.000 0.444 377 G N 0.082 108.744 108.800 -0.229 0.000 2.421 377 G HA2 -0.157 3.803 3.960 0.000 0.000 0.216 377 G HA3 -0.157 3.803 3.960 0.000 0.000 0.216 377 G C 1.532 176.444 174.900 0.019 0.000 1.171 377 G CA 1.033 45.993 45.100 -0.235 0.000 0.775 377 G HN 0.420 nan 8.290 nan 0.000 0.543 378 L N 0.824 122.029 121.223 -0.032 0.000 2.079 378 L HA -0.083 4.257 4.340 0.000 0.000 0.210 378 L C 3.354 180.241 176.870 0.028 0.000 1.081 378 L CA 1.047 55.901 54.840 0.023 0.000 0.752 378 L CB -0.337 41.723 42.059 0.001 0.000 0.896 378 L HN 0.303 nan 8.230 nan 0.000 0.433 379 A N 0.006 122.829 122.820 0.006 0.000 1.969 379 A HA -0.183 4.137 4.320 0.000 0.000 0.218 379 A C 2.455 180.040 177.584 0.001 0.000 1.169 379 A CA 1.954 53.994 52.037 0.004 0.000 0.635 379 A CB -0.861 18.136 19.000 -0.004 0.000 0.810 379 A HN 0.533 nan 8.150 nan 0.000 0.445 380 T N -1.309 113.254 114.554 0.015 0.000 2.777 380 T HA -0.070 4.280 4.350 0.000 0.000 0.266 380 T C 1.825 176.498 174.700 -0.044 0.000 1.040 380 T CA 1.429 63.521 62.100 -0.012 0.000 1.141 380 T CB -0.562 68.322 68.868 0.026 0.000 0.868 380 T HN 0.349 nan 8.240 nan 0.000 0.444 381 I N 1.987 122.576 120.570 0.033 0.000 2.163 381 I HA -0.048 4.122 4.170 0.000 0.000 0.240 381 I C 3.263 179.422 176.117 0.071 0.000 1.081 381 I CA 1.138 62.525 61.300 0.146 0.000 1.353 381 I CB -0.711 37.420 38.000 0.218 0.000 1.054 381 I HN 0.327 nan 8.210 nan 0.000 0.407 382 A N 1.531 124.381 122.820 0.050 0.000 1.865 382 A HA -0.273 4.047 4.320 0.000 0.000 0.217 382 A C 2.253 179.842 177.584 0.009 0.000 1.191 382 A CA 2.202 54.270 52.037 0.051 0.000 0.623 382 A CB -0.937 18.086 19.000 0.038 0.000 0.826 382 A HN 0.650 nan 8.150 nan 0.000 0.444 383 E N -0.674 119.500 120.200 -0.044 0.000 2.204 383 E HA -0.191 4.159 4.350 0.000 0.000 0.195 383 E C 1.562 178.064 176.600 -0.163 0.000 0.990 383 E CA 1.249 57.607 56.400 -0.071 0.000 0.821 383 E CB -0.395 29.269 29.700 -0.059 0.000 0.750 383 E HN 0.586 nan 8.360 nan 0.000 0.477 384 N N -0.228 118.272 118.700 -0.334 0.000 2.250 384 N HA -0.110 4.630 4.740 0.000 0.000 0.181 384 N C 1.507 176.602 175.510 -0.691 0.000 1.017 384 N CA 0.885 53.521 53.050 -0.689 0.000 0.866 384 N CB -0.187 37.439 38.487 -1.435 0.000 0.985 384 N HN 0.248 nan 8.380 nan 0.000 0.429 385 Y N 2.146 122.135 120.300 -0.519 0.000 2.200 385 Y HA -0.168 4.382 4.550 0.000 0.000 0.290 385 Y C 2.411 178.290 175.900 -0.034 0.000 1.137 385 Y CA 1.214 59.234 58.100 -0.134 0.000 1.163 385 Y CB -0.221 38.278 38.460 0.064 0.000 0.988 385 Y HN -0.107 nan 8.280 nan 0.000 0.518 386 V N -2.022 117.935 119.914 0.072 0.000 2.667 386 V HA 0.268 4.388 4.120 0.000 0.000 0.252 386 V C 0.897 176.977 176.094 -0.023 0.000 1.065 386 V CA 0.903 63.233 62.300 0.050 0.000 1.083 386 V CB -1.179 30.690 31.823 0.076 0.000 0.692 386 V HN 0.628 nan 8.190 nan 0.000 0.468 387 G N 0.279 109.038 108.800 -0.069 0.000 3.326 387 G HA2 0.095 4.055 3.960 0.000 0.000 0.681 387 G HA3 0.095 4.055 3.960 0.000 0.000 0.681 387 G C -1.104 173.786 174.900 -0.017 0.000 1.255 387 G CA -0.474 44.601 45.100 -0.043 0.000 0.976 387 G HN 0.328 nan 8.290 nan 0.000 0.563 388 L N 3.802 125.007 121.223 -0.029 0.000 2.473 388 L HA 0.466 4.806 4.340 0.000 0.000 0.268 388 L C -0.835 176.073 176.870 0.063 0.000 1.215 388 L CA -1.608 53.227 54.840 -0.007 0.000 0.823 388 L CB -0.193 41.851 42.059 -0.026 0.000 1.099 388 L HN 0.556 nan 8.230 nan 0.000 0.483 389 P HA -0.033 nan 4.420 nan 0.000 0.266 389 P C -1.050 176.366 177.300 0.193 0.000 1.195 389 P CA -0.116 63.051 63.100 0.111 0.000 0.768 389 P CB 0.168 31.902 31.700 0.057 0.000 0.838 390 Y N 0.585 120.879 120.300 -0.010 0.000 2.425 390 Y HA 0.091 4.641 4.550 0.000 0.000 0.331 390 Y C 1.489 177.386 175.900 -0.006 0.000 1.157 390 Y CA -0.191 57.906 58.100 -0.006 0.000 1.372 390 Y CB 0.152 38.615 38.460 0.006 0.000 1.253 390 Y HN 0.427 nan 8.280 nan 0.000 0.536 391 E N 1.849 122.111 120.200 0.103 0.000 2.338 391 E HA -0.012 4.338 4.350 0.000 0.000 0.272 391 E C 0.152 176.796 176.600 0.074 0.000 1.029 391 E CA -0.163 56.272 56.400 0.059 0.000 0.872 391 E CB 0.909 30.615 29.700 0.010 0.000 1.015 391 E HN 0.658 nan 8.360 nan 0.000 0.417 392 E N 3.695 123.929 120.200 0.057 0.000 2.478 392 E HA 0.114 4.464 4.350 0.000 0.000 0.194 392 E C -0.324 176.293 176.600 0.028 0.000 1.045 392 E CA 0.122 56.553 56.400 0.051 0.000 0.868 392 E CB -0.333 29.390 29.700 0.039 0.000 0.885 392 E HN 0.594 nan 8.360 nan 0.000 0.505 393 I N -0.096 120.484 120.570 0.018 0.000 9.046 393 I HA -0.351 3.820 4.170 0.000 0.000 0.126 393 I C 0.299 176.418 176.117 0.003 0.000 1.867 393 I CA 1.035 62.339 61.300 0.007 0.000 2.038 393 I CB -0.447 37.554 38.000 0.002 0.000 3.945 393 I HN 0.228 nan 8.210 nan 0.000 0.169 394 E N 0.000 120.200 120.200 0.000 0.000 2.725 394 E HA 0.000 4.350 4.350 0.000 0.000 0.291 394 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 394 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 394 E HN 0.000 nan 8.360 nan 0.000 0.440