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 3lmd_1_A DATA FIRST_RESID 18 DATA SEQUENCE GVSTTGASQV EFGDPELTAR INDAMVQVEE LLHTELSSGE DFLVDIVMHL DATA SEQUENCE TRAGGKRFRP MFALLASEFG EKPLSENVIK AAVVVEITHL ATLYHDDVMD DATA SEQUENCE XXXXXXXXXX XNARWDNSVA ILAGDILLAH ASGLMSQLGT DTVAHFAETF DATA SEQUENCE GELVTGQMRE TVGPRDTDPI EHYTNVIREK TGVLIASAGY LGAMHAGAAP DATA SEQUENCE EHIDALKNFG AAVGMIFQIV DDIIDIFSXX XXXXXXPGTD LREGVFTLPV DATA SEQUENCE LYALREDTPV GAELRDILTG PLEDDETVNH VLELLSQSGG RQAALDEVYR DATA SEQUENCE YMDIANAELD RLPDSTVKEA LRNLATFTVK RVGEGH 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 18 G C 0.000 174.843 174.900 -0.095 0.000 0.946 18 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 19 V N -0.014 119.857 119.914 -0.072 0.000 2.469 19 V HA -0.053 4.068 4.120 0.001 0.000 0.251 19 V C 2.370 178.380 176.094 -0.140 0.000 1.064 19 V CA 3.257 65.514 62.300 -0.072 0.000 1.066 19 V CB -0.863 30.942 31.823 -0.030 0.000 0.667 19 V HN 0.542 nan 8.190 nan 0.000 0.461 20 S N 0.874 116.452 115.700 -0.203 0.000 2.351 20 S HA -0.193 4.277 4.470 0.001 0.000 0.220 20 S C 2.000 176.093 174.600 -0.845 0.000 1.035 20 S CA 2.281 60.254 58.200 -0.379 0.000 1.031 20 S CB -0.841 62.195 63.200 -0.273 0.000 0.928 20 S HN 0.796 nan 8.310 nan 0.000 0.433 21 T N 1.705 115.711 114.554 -0.913 0.000 2.833 21 T HA -0.068 4.283 4.350 0.001 0.000 0.269 21 T C 1.983 176.381 174.700 -0.504 0.000 1.054 21 T CA 1.567 63.050 62.100 -1.028 0.000 1.135 21 T CB -0.552 67.982 68.868 -0.557 0.000 0.869 21 T HN 0.408 nan 8.240 nan 0.000 0.466 22 T N 1.162 115.547 114.554 -0.283 0.000 2.732 22 T HA 0.016 4.367 4.350 0.001 0.000 0.261 22 T C 2.350 176.993 174.700 -0.095 0.000 1.040 22 T CA 1.247 63.274 62.100 -0.122 0.000 1.145 22 T CB -0.835 67.992 68.868 -0.068 0.000 0.866 22 T HN 0.493 nan 8.240 nan 0.000 0.427 23 G N 1.052 109.794 108.800 -0.095 0.000 2.432 23 G HA2 -0.058 3.903 3.960 0.001 0.000 0.219 23 G HA3 -0.058 3.903 3.960 0.001 0.000 0.219 23 G C 1.791 176.657 174.900 -0.058 0.000 1.135 23 G CA 0.959 46.049 45.100 -0.016 0.000 0.767 23 G HN 0.568 nan 8.290 nan 0.000 0.550 24 A N 1.057 123.801 122.820 -0.126 0.000 1.908 24 A HA -0.019 4.301 4.320 0.001 0.000 0.218 24 A C 2.672 180.348 177.584 0.153 0.000 1.181 24 A CA 2.221 54.246 52.037 -0.021 0.000 0.627 24 A CB -0.613 18.219 19.000 -0.280 0.000 0.818 24 A HN 0.323 nan 8.150 nan 0.000 0.445 25 S N -0.480 115.315 115.700 0.158 0.000 2.442 25 S HA -0.150 4.321 4.470 0.001 0.000 0.236 25 S C 1.426 176.039 174.600 0.021 0.000 1.007 25 S CA 1.508 59.813 58.200 0.175 0.000 0.965 25 S CB -0.155 63.131 63.200 0.143 0.000 0.773 25 S HN 0.730 nan 8.310 nan 0.000 0.504 26 Q N 0.580 120.352 119.800 -0.047 0.000 2.175 26 Q HA 0.259 4.600 4.340 0.001 0.000 0.225 26 Q C -0.980 174.896 176.000 -0.206 0.000 0.837 26 Q CA -0.155 55.575 55.803 -0.122 0.000 1.032 26 Q CB 0.934 29.617 28.738 -0.091 0.000 1.137 26 Q HN 0.198 nan 8.270 nan 0.000 0.483 27 V N 2.180 121.968 119.914 -0.210 0.000 2.389 27 V HA 0.065 4.185 4.120 0.001 0.000 0.264 27 V C 0.320 176.337 176.094 -0.129 0.000 1.049 27 V CA -0.275 61.861 62.300 -0.273 0.000 0.932 27 V CB 0.605 32.276 31.823 -0.253 0.000 1.011 27 V HN 0.291 nan 8.190 nan 0.000 0.475 28 E N 4.670 124.785 120.200 -0.142 0.000 2.417 28 E HA 0.132 4.483 4.350 0.001 0.000 0.261 28 E C -0.644 175.994 176.600 0.064 0.000 1.000 28 E CA -0.128 56.194 56.400 -0.130 0.000 0.919 28 E CB 0.324 29.974 29.700 -0.085 0.000 0.955 28 E HN 0.469 nan 8.360 nan 0.000 0.455 29 F N 0.958 120.903 119.950 -0.009 0.000 2.484 29 F HA 0.143 4.671 4.527 0.001 0.000 0.360 29 F C 1.665 177.464 175.800 -0.002 0.000 1.101 29 F CA -0.811 57.190 58.000 0.001 0.000 1.251 29 F CB 0.321 39.322 39.000 0.001 0.000 1.132 29 F HN 0.564 nan 8.300 nan 0.000 0.570 30 G N 0.746 109.663 108.800 0.194 0.000 2.956 30 G HA2 -0.088 3.872 3.960 0.001 0.000 0.207 30 G HA3 -0.088 3.872 3.960 0.001 0.000 0.207 30 G C -0.133 174.820 174.900 0.089 0.000 1.162 30 G CA 0.117 45.281 45.100 0.106 0.000 0.796 30 G HN 0.541 nan 8.290 nan 0.000 0.527 31 D N -0.293 120.182 120.400 0.125 0.000 2.453 31 D HA 0.320 4.961 4.640 0.001 0.000 0.238 31 D C -1.749 174.613 176.300 0.104 0.000 1.088 31 D CA -2.169 51.881 54.000 0.082 0.000 0.854 31 D CB 2.216 43.041 40.800 0.041 0.000 1.076 31 D HN -0.100 nan 8.370 nan 0.000 0.533 32 P HA -0.092 nan 4.420 nan 0.000 0.216 32 P C 0.714 178.041 177.300 0.045 0.000 1.150 32 P CA 1.090 64.218 63.100 0.047 0.000 0.837 32 P CB 0.637 32.352 31.700 0.025 0.000 0.786 33 E N -0.838 119.383 120.200 0.035 0.000 2.046 33 E HA -0.117 4.234 4.350 0.001 0.000 0.190 33 E C 1.848 178.473 176.600 0.042 0.000 0.982 33 E CA 0.518 56.932 56.400 0.024 0.000 0.800 33 E CB -1.195 28.507 29.700 0.004 0.000 0.756 33 E HN 0.035 nan 8.360 nan 0.000 0.449 34 L N 1.060 122.314 121.223 0.051 0.000 1.997 34 L HA -0.285 4.056 4.340 0.001 0.000 0.216 34 L C 2.030 179.019 176.870 0.200 0.000 1.074 34 L CA 2.205 57.089 54.840 0.074 0.000 0.763 34 L CB -1.134 40.944 42.059 0.032 0.000 0.890 34 L HN 0.155 nan 8.230 nan 0.000 0.434 35 T N -0.152 114.559 114.554 0.261 0.000 2.665 35 T HA -0.243 4.108 4.350 0.001 0.000 0.268 35 T C 1.855 176.602 174.700 0.079 0.000 1.035 35 T CA 1.728 63.939 62.100 0.185 0.000 1.151 35 T CB -0.650 68.246 68.868 0.046 0.000 0.862 35 T HN 0.585 nan 8.240 nan 0.000 0.438 36 A N 1.493 124.344 122.820 0.052 0.000 1.898 36 A HA -0.080 4.241 4.320 0.001 0.000 0.216 36 A C 2.393 179.993 177.584 0.026 0.000 1.181 36 A CA 1.326 53.377 52.037 0.024 0.000 0.620 36 A CB -0.465 18.543 19.000 0.013 0.000 0.819 36 A HN 0.400 nan 8.150 nan 0.000 0.442 37 R N -0.577 119.942 120.500 0.032 0.000 2.073 37 R HA -0.083 4.258 4.340 0.001 0.000 0.234 37 R C 1.996 178.315 176.300 0.031 0.000 1.134 37 R CA 1.468 57.579 56.100 0.019 0.000 0.952 37 R CB -0.435 29.868 30.300 0.005 0.000 0.850 37 R HN 0.432 nan 8.270 nan 0.000 0.433 38 I N 1.623 122.235 120.570 0.071 0.000 2.142 38 I HA -0.262 3.909 4.170 0.001 0.000 0.240 38 I C 1.780 177.934 176.117 0.061 0.000 1.078 38 I CA 1.392 62.749 61.300 0.096 0.000 1.343 38 I CB -1.304 36.839 38.000 0.238 0.000 1.046 38 I HN 0.168 nan 8.210 nan 0.000 0.405 39 N N 1.386 120.112 118.700 0.043 0.000 2.061 39 N HA -0.210 4.531 4.740 0.001 0.000 0.193 39 N C 1.439 176.953 175.510 0.007 0.000 1.030 39 N CA 1.634 54.690 53.050 0.009 0.000 0.856 39 N CB -0.500 37.979 38.487 -0.013 0.000 1.023 39 N HN 0.358 nan 8.380 nan 0.000 0.424 40 D N 0.399 120.803 120.400 0.007 0.000 2.117 40 D HA -0.054 4.587 4.640 0.001 0.000 0.197 40 D C 1.771 178.073 176.300 0.002 0.000 0.987 40 D CA 1.255 55.256 54.000 0.002 0.000 0.829 40 D CB -0.377 40.423 40.800 -0.000 0.000 0.961 40 D HN 0.287 nan 8.370 nan 0.000 0.460 41 A N 0.474 123.298 122.820 0.006 0.000 1.968 41 A HA -0.096 4.225 4.320 0.001 0.000 0.217 41 A C 2.109 179.696 177.584 0.005 0.000 1.169 41 A CA 0.906 52.944 52.037 0.002 0.000 0.638 41 A CB -0.323 18.677 19.000 0.000 0.000 0.812 41 A HN 0.075 nan 8.150 nan 0.000 0.446 42 M N -0.339 119.268 119.600 0.012 0.000 2.213 42 M HA -0.091 4.390 4.480 0.001 0.000 0.263 42 M C 2.131 178.436 176.300 0.009 0.000 1.062 42 M CA 1.129 56.437 55.300 0.014 0.000 1.105 42 M CB -1.066 31.545 32.600 0.019 0.000 1.385 42 M HN 0.263 nan 8.290 nan 0.000 0.417 43 V N 0.287 120.204 119.914 0.004 0.000 2.358 43 V HA -0.275 3.846 4.120 0.001 0.000 0.246 43 V C 2.315 178.410 176.094 0.002 0.000 1.047 43 V CA 1.576 63.876 62.300 0.000 0.000 1.035 43 V CB -0.755 31.065 31.823 -0.004 0.000 0.658 43 V HN 0.511 nan 8.190 nan 0.000 0.452 44 Q N -0.571 119.229 119.800 -0.000 0.000 2.084 44 Q HA -0.161 4.180 4.340 0.001 0.000 0.202 44 Q C 2.354 178.354 176.000 -0.000 0.000 0.978 44 Q CA 1.721 57.523 55.803 -0.002 0.000 0.844 44 Q CB -0.346 28.387 28.738 -0.008 0.000 0.898 44 Q HN 0.535 nan 8.270 nan 0.000 0.426 45 V N 1.490 121.405 119.914 0.002 0.000 2.255 45 V HA -0.261 3.859 4.120 0.001 0.000 0.247 45 V C 2.190 178.295 176.094 0.018 0.000 1.051 45 V CA 1.835 64.139 62.300 0.006 0.000 1.018 45 V CB -0.523 31.307 31.823 0.011 0.000 0.641 45 V HN 0.349 nan 8.190 nan 0.000 0.445 46 E N -0.064 120.150 120.200 0.023 0.000 2.118 46 E HA -0.262 4.089 4.350 0.001 0.000 0.195 46 E C 2.197 178.828 176.600 0.051 0.000 0.992 46 E CA 1.492 57.913 56.400 0.035 0.000 0.804 46 E CB -0.195 29.518 29.700 0.022 0.000 0.741 46 E HN 0.707 nan 8.360 nan 0.000 0.458 47 E N 0.304 120.526 120.200 0.036 0.000 2.047 47 E HA -0.162 4.189 4.350 0.001 0.000 0.191 47 E C 2.102 178.736 176.600 0.057 0.000 0.987 47 E CA 0.639 57.070 56.400 0.052 0.000 0.799 47 E CB -0.073 29.642 29.700 0.025 0.000 0.752 47 E HN 0.035 nan 8.360 nan 0.000 0.449 48 L N 0.822 122.056 121.223 0.019 0.000 2.109 48 L HA -0.080 4.261 4.340 0.001 0.000 0.207 48 L C 2.106 178.963 176.870 -0.021 0.000 1.086 48 L CA 1.174 56.008 54.840 -0.011 0.000 0.760 48 L CB -0.446 41.598 42.059 -0.025 0.000 0.910 48 L HN 0.135 nan 8.230 nan 0.000 0.437 49 L N -0.562 120.665 121.223 0.006 0.000 2.012 49 L HA -0.262 4.079 4.340 0.001 0.000 0.210 49 L C 2.618 179.492 176.870 0.007 0.000 1.073 49 L CA 2.430 57.274 54.840 0.006 0.000 0.748 49 L CB -0.974 41.107 42.059 0.037 0.000 0.891 49 L HN 0.594 nan 8.230 nan 0.000 0.431 50 H N -1.255 117.799 119.070 -0.027 0.000 2.387 50 H HA -0.133 4.423 4.556 0.001 0.000 0.299 50 H C 1.983 177.279 175.328 -0.054 0.000 1.090 50 H CA 2.242 58.274 56.048 -0.026 0.000 1.332 50 H CB -0.380 29.373 29.762 -0.014 0.000 1.386 50 H HN 0.382 nan 8.280 nan 0.000 0.516 51 T N 0.906 115.363 114.554 -0.162 0.000 2.684 51 T HA -0.157 4.194 4.350 0.001 0.000 0.267 51 T C 1.752 176.269 174.700 -0.304 0.000 1.036 51 T CA 1.594 63.553 62.100 -0.235 0.000 1.148 51 T CB -0.112 68.692 68.868 -0.107 0.000 0.863 51 T HN 0.432 nan 8.240 nan 0.000 0.436 52 E N 1.009 121.042 120.200 -0.279 0.000 2.051 52 E HA -0.034 4.316 4.350 0.001 0.000 0.192 52 E C 2.367 178.628 176.600 -0.565 0.000 0.991 52 E CA 0.833 56.959 56.400 -0.455 0.000 0.799 52 E CB -0.455 29.060 29.700 -0.308 0.000 0.748 52 E HN 0.476 nan 8.360 nan 0.000 0.449 53 L N 1.179 122.233 121.223 -0.282 0.000 2.191 53 L HA -0.121 4.220 4.340 0.001 0.000 0.212 53 L C 2.059 178.833 176.870 -0.160 0.000 1.103 53 L CA 1.312 56.073 54.840 -0.131 0.000 0.769 53 L CB -0.367 41.678 42.059 -0.023 0.000 0.908 53 L HN 0.066 nan 8.230 nan 0.000 0.438 54 S N -2.551 112.965 115.700 -0.307 0.000 2.583 54 S HA 0.207 4.678 4.470 0.001 0.000 0.239 54 S C 0.485 174.958 174.600 -0.211 0.000 0.966 54 S CA -0.668 57.377 58.200 -0.258 0.000 0.973 54 S CB 0.184 63.138 63.200 -0.410 0.000 0.794 54 S HN 0.093 nan 8.310 nan 0.000 0.463 55 S N 1.301 116.859 115.700 -0.236 0.000 2.541 55 S HA 0.844 5.315 4.470 0.001 0.000 0.283 55 S C 0.550 175.127 174.600 -0.037 0.000 1.196 55 S CA 0.074 58.172 58.200 -0.169 0.000 1.062 55 S CB 1.138 64.181 63.200 -0.262 0.000 1.009 55 S HN 1.112 nan 8.310 nan 0.000 0.502 56 G N 2.073 110.843 108.800 -0.050 0.000 2.373 56 G HA2 -0.025 3.936 3.960 0.001 0.000 0.634 56 G HA3 -0.025 3.936 3.960 0.001 0.000 0.634 56 G C -1.521 173.283 174.900 -0.161 0.000 1.267 56 G CA -1.044 44.017 45.100 -0.066 0.000 1.008 56 G HN 0.531 nan 8.290 nan 0.000 0.497 57 E N 0.926 120.951 120.200 -0.291 0.000 2.392 57 E HA 0.130 4.481 4.350 0.001 0.000 0.264 57 E C 1.336 177.630 176.600 -0.510 0.000 1.024 57 E CA 0.414 56.531 56.400 -0.472 0.000 0.903 57 E CB 0.839 29.999 29.700 -0.901 0.000 0.963 57 E HN 0.650 nan 8.360 nan 0.000 0.432 58 D N 2.955 123.172 120.400 -0.305 0.000 2.133 58 D HA -0.277 4.364 4.640 0.001 0.000 0.192 58 D C 1.675 177.899 176.300 -0.127 0.000 1.001 58 D CA 1.688 55.600 54.000 -0.146 0.000 0.844 58 D CB -0.745 40.045 40.800 -0.015 0.000 0.944 58 D HN 0.554 nan 8.370 nan 0.000 0.447 59 F N 0.089 120.065 119.950 0.044 0.000 2.293 59 F HA 0.109 4.637 4.527 0.001 0.000 0.300 59 F C 2.397 178.234 175.800 0.062 0.000 1.086 59 F CA 0.319 58.355 58.000 0.060 0.000 1.375 59 F CB -0.892 38.146 39.000 0.063 0.000 1.045 59 F HN 0.070 nan 8.300 nan 0.000 0.516 60 L N 0.200 121.215 121.223 -0.347 0.000 2.068 60 L HA -0.028 4.313 4.340 0.001 0.000 0.204 60 L C 2.274 179.111 176.870 -0.054 0.000 1.076 60 L CA 0.838 55.606 54.840 -0.119 0.000 0.753 60 L CB -0.350 41.560 42.059 -0.249 0.000 0.910 60 L HN 0.034 nan 8.230 nan 0.000 0.439 61 V N 0.460 120.311 119.914 -0.104 0.000 2.407 61 V HA -0.298 3.823 4.120 0.001 0.000 0.248 61 V C 2.160 178.267 176.094 0.021 0.000 1.055 61 V CA 2.000 64.279 62.300 -0.034 0.000 1.049 61 V CB -0.781 31.006 31.823 -0.061 0.000 0.662 61 V HN 0.509 nan 8.190 nan 0.000 0.455 62 D N 0.044 120.467 120.400 0.038 0.000 2.133 62 D HA -0.167 4.474 4.640 0.001 0.000 0.195 62 D C 2.014 178.385 176.300 0.118 0.000 0.997 62 D CA 1.477 55.527 54.000 0.083 0.000 0.840 62 D CB -0.215 40.645 40.800 0.100 0.000 0.947 62 D HN 0.422 nan 8.370 nan 0.000 0.452 63 I N 0.207 120.848 120.570 0.119 0.000 2.202 63 I HA -0.214 3.956 4.170 0.001 0.000 0.242 63 I C 2.433 178.592 176.117 0.070 0.000 1.091 63 I CA 0.551 61.921 61.300 0.117 0.000 1.368 63 I CB -0.045 37.997 38.000 0.070 0.000 1.058 63 I HN -0.124 nan 8.210 nan 0.000 0.410 64 V N 0.366 120.310 119.914 0.049 0.000 2.407 64 V HA -0.279 3.842 4.120 0.001 0.000 0.248 64 V C 2.467 178.596 176.094 0.057 0.000 1.055 64 V CA 1.480 63.806 62.300 0.043 0.000 1.049 64 V CB -0.475 31.396 31.823 0.080 0.000 0.662 64 V HN 0.380 nan 8.190 nan 0.000 0.455 65 M N -0.682 118.967 119.600 0.081 0.000 2.229 65 M HA -0.132 4.348 4.480 0.001 0.000 0.264 65 M C 2.208 178.582 176.300 0.123 0.000 1.063 65 M CA 1.685 57.046 55.300 0.101 0.000 1.114 65 M CB -1.295 31.369 32.600 0.105 0.000 1.387 65 M HN 0.482 nan 8.290 nan 0.000 0.420 66 H N 0.428 119.514 119.070 0.027 0.000 2.457 66 H HA 0.054 4.610 4.556 0.001 0.000 0.294 66 H C 1.750 177.070 175.328 -0.013 0.000 1.064 66 H CA 1.292 57.353 56.048 0.021 0.000 1.330 66 H CB -0.004 29.784 29.762 0.044 0.000 1.395 66 H HN 0.282 nan 8.280 nan 0.000 0.541 67 L N -0.450 120.677 121.223 -0.161 0.000 2.509 67 L HA 0.071 4.412 4.340 0.001 0.000 0.222 67 L C 0.372 177.138 176.870 -0.173 0.000 1.123 67 L CA 0.210 54.867 54.840 -0.306 0.000 0.856 67 L CB 0.203 41.957 42.059 -0.509 0.000 0.985 67 L HN 0.080 nan 8.230 nan 0.000 0.456 68 T N 2.448 116.983 114.554 -0.031 0.000 2.751 68 T HA 0.093 4.444 4.350 0.001 0.000 0.290 68 T C 0.432 175.160 174.700 0.047 0.000 0.919 68 T CA -0.298 61.848 62.100 0.078 0.000 1.136 68 T CB -0.087 68.848 68.868 0.111 0.000 0.875 68 T HN 0.297 nan 8.240 nan 0.000 0.532 69 R N 2.411 122.950 120.500 0.064 0.000 2.248 69 R HA 0.592 4.933 4.340 0.001 0.000 0.337 69 R C 0.191 176.525 176.300 0.056 0.000 1.106 69 R CA -0.740 55.385 56.100 0.042 0.000 0.959 69 R CB 0.219 30.546 30.300 0.044 0.000 1.075 69 R HN 0.510 nan 8.270 nan 0.000 0.480 70 A N 3.313 126.160 122.820 0.046 0.000 2.573 70 A HA -0.019 4.302 4.320 0.001 0.000 0.266 70 A C 1.188 178.799 177.584 0.045 0.000 1.007 70 A CA 0.757 52.819 52.037 0.043 0.000 0.878 70 A CB -0.223 18.796 19.000 0.031 0.000 0.886 70 A HN 1.005 nan 8.150 nan 0.000 0.507 71 G N 1.795 110.627 108.800 0.053 0.000 2.564 71 G HA2 0.493 4.454 3.960 0.001 0.000 0.212 71 G HA3 0.493 4.454 3.960 0.001 0.000 0.212 71 G C 1.123 176.050 174.900 0.045 0.000 1.199 71 G CA 1.186 46.321 45.100 0.059 0.000 0.832 71 G HN 2.172 nan 8.290 nan 0.000 0.565 72 G N -0.363 108.461 108.800 0.040 0.000 2.344 72 G HA2 -0.078 3.882 3.960 0.001 0.000 0.215 72 G HA3 -0.078 3.882 3.960 0.001 0.000 0.215 72 G C -0.516 174.404 174.900 0.033 0.000 1.293 72 G CA -0.135 44.982 45.100 0.029 0.000 1.305 72 G HN 0.492 nan 8.290 nan 0.000 0.484 73 K N 1.380 121.803 120.400 0.039 0.000 2.244 73 K HA 0.559 4.880 4.320 0.001 0.000 0.260 73 K C -0.455 176.195 176.600 0.083 0.000 0.951 73 K CA -0.649 55.668 56.287 0.050 0.000 0.826 73 K CB 1.815 34.337 32.500 0.036 0.000 1.108 73 K HN 0.364 nan 8.250 nan 0.000 0.433 74 R N 3.177 123.729 120.500 0.088 0.000 2.230 74 R HA 0.105 4.446 4.340 0.001 0.000 0.337 74 R C 0.726 177.101 176.300 0.126 0.000 1.063 74 R CA -0.251 55.914 56.100 0.108 0.000 0.935 74 R CB 0.224 30.577 30.300 0.089 0.000 1.121 74 R HN 0.671 nan 8.270 nan 0.000 0.486 75 F N 3.557 123.531 119.950 0.040 0.000 2.134 75 F HA -0.186 4.342 4.527 0.001 0.000 0.299 75 F C 1.919 177.809 175.800 0.149 0.000 1.097 75 F CA 1.603 59.653 58.000 0.084 0.000 1.264 75 F CB 0.240 39.268 39.000 0.046 0.000 1.001 75 F HN 0.343 nan 8.300 nan 0.000 0.479 76 R N 0.307 120.841 120.500 0.056 0.000 2.073 76 R HA -0.112 4.229 4.340 0.001 0.000 0.234 76 R C -0.535 175.762 176.300 -0.005 0.000 1.134 76 R CA 1.851 57.970 56.100 0.033 0.000 0.952 76 R CB -1.973 28.384 30.300 0.094 0.000 0.850 76 R HN 0.329 nan 8.270 nan 0.000 0.433 77 P HA -0.173 nan 4.420 nan 0.000 0.219 77 P C 1.278 178.563 177.300 -0.026 0.000 1.150 77 P CA 1.298 64.400 63.100 0.003 0.000 0.814 77 P CB -0.090 31.624 31.700 0.024 0.000 0.787 78 M N -1.576 117.997 119.600 -0.046 0.000 2.108 78 M HA -0.184 4.297 4.480 0.001 0.000 0.261 78 M C 2.027 178.312 176.300 -0.026 0.000 1.066 78 M CA 1.933 57.221 55.300 -0.020 0.000 1.107 78 M CB -0.589 32.015 32.600 0.006 0.000 1.356 78 M HN -0.205 nan 8.290 nan 0.000 0.406 79 F N 1.133 120.868 119.950 -0.359 0.000 2.134 79 F HA -0.095 4.433 4.527 0.001 0.000 0.299 79 F C 2.265 178.019 175.800 -0.077 0.000 1.097 79 F CA 1.414 59.254 58.000 -0.267 0.000 1.264 79 F CB -0.950 37.793 39.000 -0.429 0.000 1.001 79 F HN 0.198 nan 8.300 nan 0.000 0.479 80 A N 0.681 123.369 122.820 -0.220 0.000 1.902 80 A HA -0.140 4.181 4.320 0.001 0.000 0.217 80 A C 2.379 179.860 177.584 -0.172 0.000 1.181 80 A CA 1.834 53.724 52.037 -0.245 0.000 0.623 80 A CB -1.151 17.795 19.000 -0.090 0.000 0.818 80 A HN 0.486 nan 8.150 nan 0.000 0.443 81 L N -0.765 120.401 121.223 -0.095 0.000 2.027 81 L HA -0.166 4.174 4.340 0.001 0.000 0.206 81 L C 2.584 179.412 176.870 -0.069 0.000 1.074 81 L CA 1.041 55.847 54.840 -0.058 0.000 0.745 81 L CB -0.664 41.387 42.059 -0.013 0.000 0.898 81 L HN 0.364 nan 8.230 nan 0.000 0.433 82 L N -0.071 121.118 121.223 -0.057 0.000 2.012 82 L HA -0.225 4.116 4.340 0.001 0.000 0.210 82 L C 2.933 179.781 176.870 -0.036 0.000 1.073 82 L CA 1.310 56.118 54.840 -0.054 0.000 0.748 82 L CB -0.825 41.255 42.059 0.035 0.000 0.891 82 L HN 0.255 nan 8.230 nan 0.000 0.431 83 A N 0.183 122.926 122.820 -0.128 0.000 1.940 83 A HA -0.243 4.078 4.320 0.001 0.000 0.219 83 A C 2.509 180.117 177.584 0.040 0.000 1.176 83 A CA 2.062 54.059 52.037 -0.067 0.000 0.631 83 A CB -0.755 18.007 19.000 -0.397 0.000 0.814 83 A HN 0.549 nan 8.150 nan 0.000 0.446 84 S N -0.320 115.347 115.700 -0.054 0.000 2.474 84 S HA -0.126 4.345 4.470 0.001 0.000 0.235 84 S C 1.355 175.924 174.600 -0.053 0.000 0.997 84 S CA 1.177 59.353 58.200 -0.039 0.000 0.949 84 S CB -0.360 62.810 63.200 -0.050 0.000 0.766 84 S HN 0.547 nan 8.310 nan 0.000 0.517 85 E N 0.561 120.686 120.200 -0.125 0.000 2.401 85 E HA -0.018 4.333 4.350 0.001 0.000 0.199 85 E C 0.618 176.990 176.600 -0.381 0.000 1.023 85 E CA 0.629 56.861 56.400 -0.279 0.000 0.859 85 E CB -0.331 29.122 29.700 -0.413 0.000 0.780 85 E HN 0.762 nan 8.360 nan 0.000 0.523 86 F N -0.022 119.869 119.950 -0.098 0.000 2.765 86 F HA 0.200 4.727 4.527 0.001 0.000 0.302 86 F C 1.550 177.330 175.800 -0.033 0.000 1.111 86 F CA 0.026 57.974 58.000 -0.086 0.000 1.359 86 F CB 0.378 39.306 39.000 -0.120 0.000 1.097 86 F HN -0.145 nan 8.300 nan 0.000 0.577 87 G N -0.346 108.499 108.800 0.074 0.000 2.705 87 G HA2 0.281 4.242 3.960 0.001 0.000 0.299 87 G HA3 0.281 4.242 3.960 0.001 0.000 0.299 87 G C 0.449 175.354 174.900 0.007 0.000 1.315 87 G CA -0.414 44.714 45.100 0.046 0.000 1.045 87 G HN 0.206 nan 8.290 nan 0.000 0.517 88 E N -0.566 119.634 120.200 0.001 0.000 2.358 88 E HA 0.002 4.353 4.350 0.001 0.000 0.195 88 E C 0.143 176.733 176.600 -0.017 0.000 1.010 88 E CA 0.711 57.105 56.400 -0.009 0.000 0.856 88 E CB 0.145 29.840 29.700 -0.008 0.000 0.795 88 E HN 0.292 nan 8.360 nan 0.000 0.504 89 K N 1.574 121.964 120.400 -0.017 0.000 2.877 89 K HA 0.268 4.589 4.320 0.001 0.000 0.176 89 K C -2.747 173.840 176.600 -0.022 0.000 1.075 89 K CA -1.739 54.538 56.287 -0.017 0.000 0.939 89 K CB 1.327 33.821 32.500 -0.010 0.000 1.237 89 K HN -0.092 nan 8.250 nan 0.000 0.607 90 P HA 0.023 nan 4.420 nan 0.000 0.268 90 P C 0.372 177.649 177.300 -0.038 0.000 1.205 90 P CA -0.035 63.037 63.100 -0.046 0.000 0.771 90 P CB 0.481 32.138 31.700 -0.071 0.000 0.858 91 L N -0.790 120.412 121.223 -0.036 0.000 4.232 91 L HA -0.273 4.068 4.340 0.001 0.000 0.415 91 L C 0.790 177.645 176.870 -0.025 0.000 1.168 91 L CA 0.505 55.327 54.840 -0.030 0.000 0.966 91 L CB -2.654 39.389 42.059 -0.028 0.000 2.052 91 L HN 0.494 nan 8.230 nan 0.000 0.887 92 S N -1.008 114.679 115.700 -0.022 0.000 2.641 92 S HA 0.172 4.643 4.470 0.001 0.000 0.261 92 S C 1.169 175.752 174.600 -0.028 0.000 1.257 92 S CA 0.077 58.265 58.200 -0.020 0.000 0.983 92 S CB 1.607 64.800 63.200 -0.012 0.000 0.990 92 S HN 0.395 nan 8.310 nan 0.000 0.572 93 E N 0.811 120.994 120.200 -0.029 0.000 2.110 93 E HA -0.236 4.115 4.350 0.001 0.000 0.193 93 E C 1.136 177.697 176.600 -0.065 0.000 0.988 93 E CA 1.360 57.736 56.400 -0.040 0.000 0.804 93 E CB -0.331 29.348 29.700 -0.034 0.000 0.745 93 E HN 0.635 nan 8.360 nan 0.000 0.458 94 N N 0.223 118.880 118.700 -0.072 0.000 2.354 94 N HA -0.083 4.658 4.740 0.001 0.000 0.179 94 N C 1.873 177.262 175.510 -0.201 0.000 1.021 94 N CA 0.724 53.679 53.050 -0.158 0.000 0.887 94 N CB -0.098 38.311 38.487 -0.130 0.000 0.974 94 N HN 0.041 nan 8.380 nan 0.000 0.437 95 V N 1.671 121.539 119.914 -0.077 0.000 2.295 95 V HA -0.189 3.932 4.120 0.001 0.000 0.246 95 V C 2.189 178.245 176.094 -0.064 0.000 1.049 95 V CA 1.089 63.361 62.300 -0.047 0.000 1.024 95 V CB -0.349 31.462 31.823 -0.020 0.000 0.648 95 V HN 0.192 nan 8.190 nan 0.000 0.447 96 I N 0.184 120.719 120.570 -0.058 0.000 2.163 96 I HA -0.255 3.916 4.170 0.001 0.000 0.243 96 I C 2.416 178.497 176.117 -0.060 0.000 1.085 96 I CA 1.846 63.118 61.300 -0.047 0.000 1.347 96 I CB -1.235 36.742 38.000 -0.038 0.000 1.044 96 I HN 0.376 nan 8.210 nan 0.000 0.408 97 K N 0.918 121.263 120.400 -0.092 0.000 2.057 97 K HA -0.120 4.201 4.320 0.001 0.000 0.206 97 K C 2.226 178.760 176.600 -0.111 0.000 1.050 97 K CA 1.434 57.658 56.287 -0.103 0.000 0.935 97 K CB -0.035 32.387 32.500 -0.131 0.000 0.715 97 K HN 0.241 nan 8.250 nan 0.000 0.439 98 A N 1.045 123.768 122.820 -0.162 0.000 1.908 98 A HA -0.150 4.171 4.320 0.001 0.000 0.218 98 A C 2.304 179.882 177.584 -0.010 0.000 1.181 98 A CA 1.971 53.950 52.037 -0.097 0.000 0.627 98 A CB -0.822 18.120 19.000 -0.097 0.000 0.818 98 A HN 0.482 nan 8.150 nan 0.000 0.445 99 A N -0.737 122.073 122.820 -0.017 0.000 1.933 99 A HA 0.038 4.359 4.320 0.001 0.000 0.218 99 A C 2.202 179.799 177.584 0.021 0.000 1.175 99 A CA 1.695 53.737 52.037 0.008 0.000 0.628 99 A CB -0.762 18.235 19.000 -0.006 0.000 0.814 99 A HN 0.379 nan 8.150 nan 0.000 0.444 100 V N -0.550 119.364 119.914 0.000 0.000 2.358 100 V HA -0.197 3.924 4.120 0.001 0.000 0.246 100 V C 2.558 178.660 176.094 0.012 0.000 1.047 100 V CA 1.810 64.112 62.300 0.004 0.000 1.035 100 V CB -0.613 31.199 31.823 -0.019 0.000 0.658 100 V HN 0.367 nan 8.190 nan 0.000 0.452 101 V N -0.196 119.720 119.914 0.004 0.000 2.332 101 V HA -0.237 3.884 4.120 0.001 0.000 0.248 101 V C 2.439 178.581 176.094 0.079 0.000 1.055 101 V CA 1.998 64.305 62.300 0.013 0.000 1.038 101 V CB -0.410 31.412 31.823 -0.001 0.000 0.651 101 V HN 0.408 nan 8.190 nan 0.000 0.450 102 V N -0.044 119.934 119.914 0.108 0.000 2.287 102 V HA -0.287 3.834 4.120 0.001 0.000 0.248 102 V C 2.531 178.711 176.094 0.142 0.000 1.053 102 V CA 2.385 64.775 62.300 0.150 0.000 1.027 102 V CB -0.619 31.291 31.823 0.146 0.000 0.646 102 V HN 0.620 nan 8.190 nan 0.000 0.447 103 E N 0.239 120.506 120.200 0.111 0.000 2.106 103 E HA -0.168 4.183 4.350 0.001 0.000 0.192 103 E C 1.953 178.615 176.600 0.104 0.000 0.984 103 E CA 1.373 57.853 56.400 0.133 0.000 0.806 103 E CB -0.323 29.439 29.700 0.103 0.000 0.750 103 E HN 0.611 nan 8.360 nan 0.000 0.458 104 I N 0.040 120.642 120.570 0.052 0.000 2.286 104 I HA -0.251 3.920 4.170 0.001 0.000 0.248 104 I C 2.063 178.162 176.117 -0.030 0.000 1.115 104 I CA 1.448 62.747 61.300 -0.001 0.000 1.392 104 I CB -0.314 37.684 38.000 -0.003 0.000 1.065 104 I HN 0.156 nan 8.210 nan 0.000 0.418 105 T N -1.025 113.554 114.554 0.042 0.000 2.777 105 T HA -0.252 4.099 4.350 0.001 0.000 0.266 105 T C 1.844 176.577 174.700 0.055 0.000 1.040 105 T CA 1.710 63.847 62.100 0.061 0.000 1.141 105 T CB -0.407 68.576 68.868 0.192 0.000 0.868 105 T HN 0.426 nan 8.240 nan 0.000 0.444 106 H N 1.461 120.533 119.070 0.003 0.000 2.289 106 H HA -0.006 4.551 4.556 0.002 0.000 0.296 106 H C 1.987 177.240 175.328 -0.124 0.000 1.091 106 H CA 1.549 57.588 56.048 -0.016 0.000 1.274 106 H CB -0.700 29.077 29.762 0.026 0.000 1.364 106 H HN 0.272 nan 8.280 nan 0.000 0.490 107 L N -0.329 120.658 121.223 -0.393 0.000 2.046 107 L HA -0.133 4.208 4.340 0.001 0.000 0.208 107 L C 2.931 179.221 176.870 -0.967 0.000 1.077 107 L CA 1.018 55.425 54.840 -0.721 0.000 0.747 107 L CB -0.811 40.943 42.059 -0.508 0.000 0.896 107 L HN 0.451 nan 8.230 nan 0.000 0.432 108 A N -0.502 121.977 122.820 -0.569 0.000 1.883 108 A HA -0.247 4.074 4.320 0.001 0.000 0.217 108 A C 2.394 179.731 177.584 -0.412 0.000 1.186 108 A CA 2.511 54.261 52.037 -0.478 0.000 0.624 108 A CB -1.021 17.799 19.000 -0.300 0.000 0.822 108 A HN 0.355 nan 8.150 nan 0.000 0.444 109 T N 0.204 114.613 114.554 -0.242 0.000 2.665 109 T HA -0.143 4.208 4.350 0.001 0.000 0.268 109 T C 1.798 176.442 174.700 -0.092 0.000 1.035 109 T CA 1.646 63.692 62.100 -0.090 0.000 1.151 109 T CB -0.429 68.435 68.868 -0.007 0.000 0.862 109 T HN 0.386 nan 8.240 nan 0.000 0.438 110 L N -0.281 120.808 121.223 -0.224 0.000 2.012 110 L HA -0.143 4.197 4.340 0.001 0.000 0.210 110 L C 2.535 179.482 176.870 0.129 0.000 1.073 110 L CA 1.458 56.235 54.840 -0.104 0.000 0.748 110 L CB -0.639 41.290 42.059 -0.216 0.000 0.891 110 L HN 0.320 nan 8.230 nan 0.000 0.431 111 Y N -0.515 119.755 120.300 -0.050 0.000 2.224 111 Y HA -0.238 4.313 4.550 0.002 0.000 0.289 111 Y C 2.619 178.603 175.900 0.139 0.000 1.146 111 Y CA 0.928 59.037 58.100 0.016 0.000 1.182 111 Y CB -1.322 37.135 38.460 -0.006 0.000 0.983 111 Y HN 0.344 nan 8.280 nan 0.000 0.524 112 H N -1.280 117.878 119.070 0.147 0.000 2.436 112 H HA -0.105 4.452 4.556 0.002 0.000 0.294 112 H C 1.604 176.964 175.328 0.054 0.000 1.048 112 H CA 0.466 56.565 56.048 0.085 0.000 1.353 112 H CB 0.252 30.060 29.762 0.077 0.000 1.414 112 H HN 0.207 nan 8.280 nan 0.000 0.536 113 D N 0.774 121.276 120.400 0.171 0.000 2.104 113 D HA -0.136 4.505 4.640 0.001 0.000 0.194 113 D C 1.657 178.004 176.300 0.079 0.000 0.994 113 D CA 1.126 55.181 54.000 0.092 0.000 0.830 113 D CB -0.324 40.512 40.800 0.060 0.000 0.959 113 D HN 0.327 nan 8.370 nan 0.000 0.452 114 D N -0.207 120.252 120.400 0.098 0.000 2.149 114 D HA -0.105 4.536 4.640 0.001 0.000 0.198 114 D C 2.193 178.524 176.300 0.052 0.000 0.990 114 D CA 0.320 54.363 54.000 0.072 0.000 0.839 114 D CB -0.269 40.580 40.800 0.082 0.000 0.948 114 D HN 0.085 nan 8.370 nan 0.000 0.460 115 V N 0.640 120.591 119.914 0.062 0.000 2.490 115 V HA -0.216 3.905 4.120 0.001 0.000 0.250 115 V C 2.279 178.383 176.094 0.015 0.000 1.061 115 V CA 1.306 63.624 62.300 0.029 0.000 1.064 115 V CB -0.318 31.515 31.823 0.016 0.000 0.670 115 V HN 0.247 nan 8.190 nan 0.000 0.461 116 M N -1.154 118.458 119.600 0.021 0.000 2.248 116 M HA 0.049 4.530 4.480 0.001 0.000 0.265 116 M C 0.823 177.128 176.300 0.009 0.000 1.079 116 M CA 0.724 56.029 55.300 0.009 0.000 1.150 116 M CB -0.364 32.241 32.600 0.009 0.000 1.366 116 M HN 0.244 nan 8.290 nan 0.000 0.433 130 A N -0.318 122.558 122.820 0.092 0.000 2.115 130 A HA 0.245 4.566 4.320 0.001 0.000 0.211 130 A C 1.823 179.469 177.584 0.102 0.000 1.169 130 A CA 0.218 52.311 52.037 0.093 0.000 0.787 130 A CB -0.313 18.721 19.000 0.057 0.000 0.858 130 A HN 0.500 nan 8.150 nan 0.000 0.474 131 R N -1.729 118.836 120.500 0.108 0.000 2.120 131 R HA -0.187 4.154 4.340 0.001 0.000 0.234 131 R C 1.868 178.250 176.300 0.138 0.000 1.123 131 R CA 1.525 57.684 56.100 0.098 0.000 0.975 131 R CB -0.292 30.062 30.300 0.091 0.000 0.866 131 R HN 0.738 nan 8.270 nan 0.000 0.446 132 W N 2.306 123.608 121.300 0.005 0.000 2.441 132 W HA -0.089 4.571 4.660 -0.001 0.000 0.302 132 W C 1.443 177.970 176.519 0.013 0.000 1.191 132 W CA 1.247 58.597 57.345 0.008 0.000 1.327 132 W CB -0.077 29.388 29.460 0.009 0.000 1.128 132 W HN -0.015 nan 8.180 nan 0.000 0.522 133 D N -0.065 120.464 120.400 0.215 0.000 2.149 133 D HA -0.213 4.427 4.640 0.001 0.000 0.198 133 D C 1.649 177.915 176.300 -0.057 0.000 0.990 133 D CA 1.424 55.467 54.000 0.071 0.000 0.839 133 D CB -0.608 40.268 40.800 0.127 0.000 0.948 133 D HN 0.188 nan 8.370 nan 0.000 0.460 134 N N -0.063 118.618 118.700 -0.032 0.000 2.135 134 N HA -0.042 4.698 4.740 0.001 0.000 0.186 134 N C 1.856 177.303 175.510 -0.104 0.000 1.027 134 N CA 0.598 53.618 53.050 -0.050 0.000 0.849 134 N CB -0.417 38.057 38.487 -0.022 0.000 1.002 134 N HN -0.055 nan 8.380 nan 0.000 0.425 135 S N 0.274 115.889 115.700 -0.143 0.000 2.365 135 S HA -0.129 4.341 4.470 0.001 0.000 0.225 135 S C 2.161 176.613 174.600 -0.248 0.000 1.039 135 S CA 1.549 59.637 58.200 -0.187 0.000 1.033 135 S CB -0.373 62.699 63.200 -0.213 0.000 0.887 135 S HN 0.389 nan 8.310 nan 0.000 0.447 136 V N 0.102 119.776 119.914 -0.400 0.000 2.548 136 V HA 0.118 4.238 4.120 0.001 0.000 0.249 136 V C 2.212 178.185 176.094 -0.202 0.000 1.055 136 V CA 1.370 63.428 62.300 -0.403 0.000 1.065 136 V CB -1.265 30.128 31.823 -0.717 0.000 0.681 136 V HN 0.390 nan 8.190 nan 0.000 0.462 137 A N 0.835 123.565 122.820 -0.151 0.000 1.933 137 A HA -0.053 4.268 4.320 0.001 0.000 0.218 137 A C 2.195 179.836 177.584 0.096 0.000 1.175 137 A CA 2.142 54.145 52.037 -0.057 0.000 0.628 137 A CB -0.690 18.288 19.000 -0.038 0.000 0.814 137 A HN 0.595 nan 8.150 nan 0.000 0.444 138 I N -0.413 120.177 120.570 0.034 0.000 2.179 138 I HA -0.258 3.913 4.170 0.001 0.000 0.242 138 I C 2.320 178.538 176.117 0.168 0.000 1.088 138 I CA 1.185 62.507 61.300 0.037 0.000 1.357 138 I CB -0.270 37.660 38.000 -0.117 0.000 1.051 138 I HN 0.294 nan 8.210 nan 0.000 0.409 139 L N 0.202 121.452 121.223 0.044 0.000 2.109 139 L HA -0.120 4.221 4.340 0.001 0.000 0.207 139 L C 2.830 179.736 176.870 0.060 0.000 1.086 139 L CA 0.991 55.855 54.840 0.039 0.000 0.760 139 L CB -0.706 41.340 42.059 -0.022 0.000 0.910 139 L HN 0.217 nan 8.230 nan 0.000 0.437 140 A N 0.601 123.456 122.820 0.058 0.000 1.902 140 A HA -0.135 4.186 4.320 0.001 0.000 0.217 140 A C 2.411 180.101 177.584 0.177 0.000 1.181 140 A CA 1.777 53.870 52.037 0.093 0.000 0.623 140 A CB -1.232 17.786 19.000 0.030 0.000 0.818 140 A HN 0.427 nan 8.150 nan 0.000 0.443 141 G N -0.245 108.694 108.800 0.231 0.000 2.418 141 G HA2 -0.244 3.716 3.960 0.001 0.000 0.217 141 G HA3 -0.244 3.716 3.960 0.001 0.000 0.217 141 G C 1.131 176.002 174.900 -0.048 0.000 1.158 141 G CA 1.265 46.359 45.100 -0.010 0.000 0.771 141 G HN 0.463 nan 8.290 nan 0.000 0.545 142 D N 0.200 120.669 120.400 0.116 0.000 2.117 142 D HA -0.076 4.565 4.640 0.001 0.000 0.198 142 D C 2.265 178.524 176.300 -0.069 0.000 0.982 142 D CA 0.418 54.451 54.000 0.055 0.000 0.828 142 D CB -0.188 40.670 40.800 0.097 0.000 0.967 142 D HN 0.306 nan 8.370 nan 0.000 0.464 143 I N 0.213 120.725 120.570 -0.098 0.000 2.394 143 I HA -0.173 3.997 4.170 0.001 0.000 0.251 143 I C 1.819 177.667 176.117 -0.448 0.000 1.136 143 I CA 0.667 61.805 61.300 -0.270 0.000 1.425 143 I CB 0.013 37.872 38.000 -0.236 0.000 1.079 143 I HN -0.126 nan 8.210 nan 0.000 0.425 144 L N -0.144 120.959 121.223 -0.199 0.000 2.042 144 L HA -0.208 4.133 4.340 0.001 0.000 0.210 144 L C 2.341 179.122 176.870 -0.147 0.000 1.076 144 L CA 1.866 56.646 54.840 -0.100 0.000 0.749 144 L CB -0.864 41.171 42.059 -0.040 0.000 0.893 144 L HN 0.221 nan 8.230 nan 0.000 0.432 145 L N -1.356 119.759 121.223 -0.180 0.000 2.083 145 L HA -0.220 4.121 4.340 0.001 0.000 0.209 145 L C 2.646 179.391 176.870 -0.209 0.000 1.083 145 L CA 1.164 55.879 54.840 -0.209 0.000 0.752 145 L CB -0.868 41.071 42.059 -0.199 0.000 0.899 145 L HN 0.283 nan 8.230 nan 0.000 0.433 146 A N -0.730 121.964 122.820 -0.211 0.000 1.902 146 A HA -0.221 4.100 4.320 0.001 0.000 0.217 146 A C 2.124 179.621 177.584 -0.146 0.000 1.181 146 A CA 1.426 53.349 52.037 -0.191 0.000 0.623 146 A CB -0.715 18.161 19.000 -0.207 0.000 0.818 146 A HN 0.400 nan 8.150 nan 0.000 0.443 147 H N 0.008 119.016 119.070 -0.103 0.000 2.319 147 H HA -0.093 4.463 4.556 0.001 0.000 0.299 147 H C 2.557 177.803 175.328 -0.136 0.000 1.092 147 H CA 1.459 57.445 56.048 -0.104 0.000 1.302 147 H CB -0.904 28.805 29.762 -0.088 0.000 1.373 147 H HN 0.510 nan 8.280 nan 0.000 0.497 148 A N 0.580 123.371 122.820 -0.049 0.000 1.902 148 A HA -0.174 4.147 4.320 0.001 0.000 0.217 148 A C 2.734 180.164 177.584 -0.256 0.000 1.181 148 A CA 1.947 53.884 52.037 -0.167 0.000 0.623 148 A CB -0.678 18.173 19.000 -0.248 0.000 0.818 148 A HN 0.390 nan 8.150 nan 0.000 0.443 149 S N -0.285 115.242 115.700 -0.287 0.000 2.382 149 S HA -0.071 4.400 4.470 0.001 0.000 0.228 149 S C 2.072 176.580 174.600 -0.153 0.000 1.027 149 S CA 1.074 59.111 58.200 -0.270 0.000 0.991 149 S CB -0.736 62.333 63.200 -0.217 0.000 0.823 149 S HN 0.792 nan 8.310 nan 0.000 0.469 150 G N 2.031 110.772 108.800 -0.098 0.000 2.491 150 G HA2 -0.187 3.774 3.960 0.001 0.000 0.218 150 G HA3 -0.187 3.774 3.960 0.001 0.000 0.218 150 G C 1.326 176.186 174.900 -0.068 0.000 1.180 150 G CA 0.829 45.894 45.100 -0.059 0.000 0.774 150 G HN 0.444 nan 8.290 nan 0.000 0.562 151 L N -0.210 120.965 121.223 -0.079 0.000 2.046 151 L HA -0.044 4.297 4.340 0.001 0.000 0.208 151 L C 3.130 179.946 176.870 -0.090 0.000 1.077 151 L CA 1.001 55.791 54.840 -0.083 0.000 0.747 151 L CB -0.353 41.654 42.059 -0.086 0.000 0.896 151 L HN 0.238 nan 8.230 nan 0.000 0.432 152 M N -0.351 119.180 119.600 -0.116 0.000 2.213 152 M HA -0.177 4.303 4.480 0.001 0.000 0.263 152 M C 2.569 178.838 176.300 -0.052 0.000 1.062 152 M CA 1.928 57.172 55.300 -0.093 0.000 1.105 152 M CB -0.502 31.998 32.600 -0.167 0.000 1.385 152 M HN 0.412 nan 8.290 nan 0.000 0.417 153 S N 0.126 115.791 115.700 -0.059 0.000 2.440 153 S HA -0.188 4.283 4.470 0.001 0.000 0.238 153 S C 1.603 176.192 174.600 -0.019 0.000 1.010 153 S CA 1.113 59.294 58.200 -0.032 0.000 0.972 153 S CB -0.395 62.784 63.200 -0.034 0.000 0.774 153 S HN 0.608 nan 8.310 nan 0.000 0.501 154 Q N -0.099 119.683 119.800 -0.030 0.000 2.384 154 Q HA 0.356 4.697 4.340 0.001 0.000 0.207 154 Q C 1.746 177.736 176.000 -0.016 0.000 0.904 154 Q CA 0.255 56.043 55.803 -0.025 0.000 0.933 154 Q CB 0.007 28.721 28.738 -0.040 0.000 1.077 154 Q HN 0.540 nan 8.270 nan 0.000 0.522 155 L N -0.669 120.547 121.223 -0.012 0.000 2.416 155 L HA 0.230 4.571 4.340 0.001 0.000 0.216 155 L C 0.840 177.799 176.870 0.148 0.000 1.098 155 L CA 0.357 55.215 54.840 0.029 0.000 0.840 155 L CB 0.334 42.363 42.059 -0.050 0.000 0.981 155 L HN 0.220 nan 8.230 nan 0.000 0.462 156 G N -0.517 108.337 108.800 0.090 0.000 2.515 156 G HA2 -0.191 3.769 3.960 0.001 0.000 0.686 156 G HA3 -0.191 3.769 3.960 0.001 0.000 0.686 156 G C 0.438 175.391 174.900 0.089 0.000 1.274 156 G CA -0.195 44.957 45.100 0.087 0.000 0.874 156 G HN 0.058 nan 8.290 nan 0.000 0.631 157 T N -2.385 112.212 114.554 0.072 0.000 2.915 157 T HA -0.039 4.311 4.350 0.001 0.000 0.269 157 T C 1.655 176.417 174.700 0.102 0.000 1.071 157 T CA 2.169 64.314 62.100 0.076 0.000 1.132 157 T CB -0.112 68.790 68.868 0.058 0.000 0.878 157 T HN 0.657 nan 8.240 nan 0.000 0.479 158 D N 1.259 121.721 120.400 0.103 0.000 2.178 158 D HA -0.079 4.562 4.640 0.001 0.000 0.201 158 D C 2.119 178.540 176.300 0.201 0.000 0.980 158 D CA 1.312 55.391 54.000 0.131 0.000 0.842 158 D CB -0.479 40.383 40.800 0.103 0.000 0.948 158 D HN 0.384 nan 8.370 nan 0.000 0.472 159 T N -0.836 113.843 114.554 0.209 0.000 2.777 159 T HA -0.090 4.261 4.350 0.001 0.000 0.266 159 T C 2.045 176.918 174.700 0.289 0.000 1.040 159 T CA 1.069 63.343 62.100 0.291 0.000 1.141 159 T CB -0.244 68.810 68.868 0.310 0.000 0.868 159 T HN -0.003 nan 8.240 nan 0.000 0.444 160 V N 1.744 121.778 119.914 0.200 0.000 2.343 160 V HA -0.153 3.968 4.120 0.001 0.000 0.247 160 V C 2.880 179.121 176.094 0.245 0.000 1.051 160 V CA 1.673 64.087 62.300 0.191 0.000 1.036 160 V CB -1.196 30.690 31.823 0.105 0.000 0.654 160 V HN 0.514 nan 8.190 nan 0.000 0.451 161 A N -0.314 122.619 122.820 0.188 0.000 1.902 161 A HA -0.299 4.022 4.320 0.001 0.000 0.217 161 A C 2.127 179.792 177.584 0.136 0.000 1.181 161 A CA 2.315 54.438 52.037 0.143 0.000 0.623 161 A CB -0.853 18.214 19.000 0.112 0.000 0.818 161 A HN 0.753 nan 8.150 nan 0.000 0.443 162 H N -1.701 117.422 119.070 0.088 0.000 2.357 162 H HA -0.134 4.423 4.556 0.002 0.000 0.301 162 H C 1.680 177.052 175.328 0.075 0.000 1.082 162 H CA 1.985 58.041 56.048 0.013 0.000 1.342 162 H CB -0.384 29.373 29.762 -0.008 0.000 1.389 162 H HN 0.459 nan 8.280 nan 0.000 0.511 163 F N 0.983 120.970 119.950 0.061 0.000 2.095 163 F HA -0.183 4.345 4.527 0.001 0.000 0.298 163 F C 2.484 178.298 175.800 0.023 0.000 1.104 163 F CA 1.710 59.729 58.000 0.032 0.000 1.232 163 F CB -0.919 38.123 39.000 0.071 0.000 0.987 163 F HN 0.275 nan 8.300 nan 0.000 0.475 164 A N -0.068 122.799 122.820 0.078 0.000 1.908 164 A HA -0.276 4.044 4.320 0.001 0.000 0.218 164 A C 2.268 179.766 177.584 -0.142 0.000 1.181 164 A CA 1.995 54.032 52.037 -0.000 0.000 0.627 164 A CB -1.093 17.974 19.000 0.112 0.000 0.818 164 A HN 0.633 nan 8.150 nan 0.000 0.445 165 E N -0.973 119.127 120.200 -0.168 0.000 2.047 165 E HA -0.141 4.210 4.350 0.001 0.000 0.191 165 E C 2.047 178.486 176.600 -0.268 0.000 0.987 165 E CA 1.588 57.867 56.400 -0.202 0.000 0.799 165 E CB -0.162 29.411 29.700 -0.211 0.000 0.752 165 E HN 0.544 nan 8.360 nan 0.000 0.449 166 T N 0.810 115.139 114.554 -0.375 0.000 2.652 166 T HA -0.185 4.166 4.350 0.001 0.000 0.267 166 T C 1.446 176.000 174.700 -0.244 0.000 1.039 166 T CA 1.446 63.355 62.100 -0.318 0.000 1.153 166 T CB -0.500 68.163 68.868 -0.341 0.000 0.863 166 T HN 0.220 nan 8.240 nan 0.000 0.428 167 F N 2.019 121.631 119.950 -0.564 0.000 2.134 167 F HA 0.080 4.608 4.527 0.001 0.000 0.299 167 F C 2.394 178.010 175.800 -0.306 0.000 1.097 167 F CA 1.001 58.682 58.000 -0.532 0.000 1.264 167 F CB -1.006 37.390 39.000 -1.006 0.000 1.001 167 F HN 0.167 nan 8.300 nan 0.000 0.479 168 G N 0.067 108.643 108.800 -0.373 0.000 2.440 168 G HA2 -0.253 3.708 3.960 0.001 0.000 0.218 168 G HA3 -0.253 3.708 3.960 0.001 0.000 0.218 168 G C 1.604 176.330 174.900 -0.290 0.000 1.154 168 G CA 0.886 45.786 45.100 -0.334 0.000 0.767 168 G HN 0.323 nan 8.290 nan 0.000 0.552 169 E N 0.432 120.491 120.200 -0.235 0.000 2.077 169 E HA -0.058 4.293 4.350 0.001 0.000 0.193 169 E C 2.718 179.203 176.600 -0.191 0.000 0.989 169 E CA 0.499 56.788 56.400 -0.185 0.000 0.800 169 E CB -0.424 29.186 29.700 -0.151 0.000 0.746 169 E HN 0.447 nan 8.360 nan 0.000 0.452 170 L N 0.382 121.478 121.223 -0.212 0.000 2.046 170 L HA -0.175 4.166 4.340 0.001 0.000 0.208 170 L C 2.554 179.292 176.870 -0.221 0.000 1.077 170 L CA 0.805 55.542 54.840 -0.172 0.000 0.747 170 L CB -0.400 41.596 42.059 -0.104 0.000 0.896 170 L HN -0.004 nan 8.230 nan 0.000 0.432 171 V N -0.855 118.834 119.914 -0.374 0.000 2.427 171 V HA -0.253 3.868 4.120 0.001 0.000 0.248 171 V C 2.507 178.478 176.094 -0.205 0.000 1.051 171 V CA 2.180 64.277 62.300 -0.338 0.000 1.048 171 V CB -0.608 30.913 31.823 -0.503 0.000 0.666 171 V HN 0.480 nan 8.190 nan 0.000 0.456 172 T N 0.360 114.797 114.554 -0.196 0.000 2.746 172 T HA -0.119 4.232 4.350 0.001 0.000 0.267 172 T C 1.930 176.563 174.700 -0.111 0.000 1.039 172 T CA 1.565 63.585 62.100 -0.134 0.000 1.142 172 T CB -0.624 68.170 68.868 -0.124 0.000 0.866 172 T HN 0.615 nan 8.240 nan 0.000 0.444 173 G N 1.044 109.770 108.800 -0.123 0.000 2.418 173 G HA2 -0.236 3.725 3.960 0.001 0.000 0.217 173 G HA3 -0.236 3.725 3.960 0.001 0.000 0.217 173 G C 1.508 176.350 174.900 -0.097 0.000 1.158 173 G CA 0.662 45.692 45.100 -0.117 0.000 0.771 173 G HN 0.494 nan 8.290 nan 0.000 0.545 174 Q N -0.933 118.815 119.800 -0.087 0.000 2.084 174 Q HA -0.085 4.256 4.340 0.001 0.000 0.202 174 Q C 2.459 178.433 176.000 -0.044 0.000 0.978 174 Q CA 1.559 57.327 55.803 -0.057 0.000 0.844 174 Q CB -0.243 28.468 28.738 -0.045 0.000 0.898 174 Q HN 0.469 nan 8.270 nan 0.000 0.426 175 M N 0.640 120.207 119.600 -0.054 0.000 2.132 175 M HA -0.150 4.330 4.480 0.001 0.000 0.263 175 M C 2.025 178.318 176.300 -0.012 0.000 1.065 175 M CA 1.589 56.867 55.300 -0.036 0.000 1.122 175 M CB -0.112 32.459 32.600 -0.048 0.000 1.365 175 M HN -0.027 nan 8.290 nan 0.000 0.411 176 R N -0.330 120.160 120.500 -0.017 0.000 2.073 176 R HA -0.213 4.128 4.340 0.001 0.000 0.234 176 R C 2.233 178.593 176.300 0.100 0.000 1.134 176 R CA 2.085 58.205 56.100 0.033 0.000 0.952 176 R CB -0.448 29.837 30.300 -0.025 0.000 0.850 176 R HN 0.635 nan 8.270 nan 0.000 0.433 177 E N -0.733 119.475 120.200 0.013 0.000 2.077 177 E HA -0.151 4.200 4.350 0.001 0.000 0.193 177 E C 1.435 178.070 176.600 0.059 0.000 0.989 177 E CA 1.747 58.171 56.400 0.040 0.000 0.800 177 E CB 0.065 29.748 29.700 -0.028 0.000 0.746 177 E HN 0.333 nan 8.360 nan 0.000 0.452 178 T N 0.811 115.379 114.554 0.023 0.000 2.708 178 T HA -0.153 4.198 4.350 0.001 0.000 0.266 178 T C 1.971 176.677 174.700 0.010 0.000 1.037 178 T CA 1.763 63.869 62.100 0.009 0.000 1.146 178 T CB -0.277 68.589 68.868 -0.005 0.000 0.865 178 T HN 0.317 nan 8.240 nan 0.000 0.435 179 V N -0.694 119.231 119.914 0.018 0.000 2.871 179 V HA 0.422 4.543 4.120 0.001 0.000 0.256 179 V C 1.212 177.296 176.094 -0.016 0.000 1.082 179 V CA 0.609 62.910 62.300 0.002 0.000 1.105 179 V CB -1.596 30.228 31.823 0.002 0.000 0.713 179 V HN 0.708 nan 8.190 nan 0.000 0.473 180 G N 0.622 109.429 108.800 0.013 0.000 2.757 180 G HA2 -0.129 3.832 3.960 0.001 0.000 0.638 180 G HA3 -0.129 3.832 3.960 0.001 0.000 0.638 180 G C -1.469 173.165 174.900 -0.443 0.000 1.344 180 G CA -0.118 44.902 45.100 -0.134 0.000 0.855 180 G HN 0.355 nan 8.290 nan 0.000 0.537 181 P HA -0.010 nan 4.420 nan 0.000 0.229 181 P C 1.390 178.524 177.300 -0.277 0.000 1.160 181 P CA 1.133 63.762 63.100 -0.785 0.000 0.777 181 P CB 0.063 31.419 31.700 -0.573 0.000 0.814 182 R N 0.431 120.819 120.500 -0.187 0.000 3.812 182 R HA -0.214 4.126 4.340 0.001 0.000 0.448 182 R C 1.096 177.353 176.300 -0.072 0.000 0.241 182 R CA 2.353 58.396 56.100 -0.095 0.000 1.418 182 R CB -2.378 27.884 30.300 -0.064 0.000 0.951 182 R HN 0.321 nan 8.270 nan 0.000 0.584 183 D N 1.147 121.518 120.400 -0.048 0.000 2.368 183 D HA 0.037 4.677 4.640 0.001 0.000 0.218 183 D C 0.134 176.422 176.300 -0.020 0.000 1.112 183 D CA 0.660 54.643 54.000 -0.029 0.000 0.834 183 D CB -0.077 40.713 40.800 -0.018 0.000 0.953 183 D HN 0.537 nan 8.370 nan 0.000 0.505 184 T N -2.173 112.365 114.554 -0.026 0.000 2.847 184 T HA 0.128 4.479 4.350 0.001 0.000 0.279 184 T C 0.241 174.947 174.700 0.010 0.000 0.984 184 T CA -0.863 61.238 62.100 0.002 0.000 0.988 184 T CB 1.618 70.502 68.868 0.027 0.000 1.040 184 T HN -0.078 nan 8.240 nan 0.000 0.528 185 D N 1.705 122.122 120.400 0.029 0.000 2.472 185 D HA 0.074 4.715 4.640 0.001 0.000 0.248 185 D C -1.422 174.913 176.300 0.059 0.000 1.174 185 D CA -1.642 52.379 54.000 0.034 0.000 0.883 185 D CB 1.230 42.051 40.800 0.035 0.000 1.149 185 D HN 0.218 nan 8.370 nan 0.000 0.488 186 P HA -0.063 nan 4.420 nan 0.000 0.220 186 P C 1.529 178.896 177.300 0.112 0.000 1.148 186 P CA 0.796 63.945 63.100 0.083 0.000 0.803 186 P CB 0.304 32.033 31.700 0.048 0.000 0.782 187 I N -0.546 120.041 120.570 0.028 0.000 2.406 187 I HA -0.144 4.027 4.170 0.001 0.000 0.249 187 I C 2.276 178.449 176.117 0.093 0.000 1.122 187 I CA 1.136 62.426 61.300 -0.015 0.000 1.431 187 I CB -0.507 37.393 38.000 -0.167 0.000 1.087 187 I HN -0.062 nan 8.210 nan 0.000 0.424 188 E N -0.017 120.235 120.200 0.087 0.000 2.085 188 E HA -0.316 4.035 4.350 0.001 0.000 0.194 188 E C 2.016 178.683 176.600 0.112 0.000 0.994 188 E CA 1.624 58.080 56.400 0.093 0.000 0.801 188 E CB -0.277 29.467 29.700 0.074 0.000 0.743 188 E HN 0.528 nan 8.360 nan 0.000 0.453 189 H N 0.058 119.158 119.070 0.049 0.000 2.290 189 H HA -0.227 4.330 4.556 0.001 0.000 0.298 189 H C 1.988 177.351 175.328 0.058 0.000 1.087 189 H CA 2.151 58.223 56.048 0.041 0.000 1.291 189 H CB -0.461 29.325 29.762 0.039 0.000 1.369 189 H HN 0.260 nan 8.280 nan 0.000 0.492 190 Y N 0.652 120.914 120.300 -0.063 0.000 2.128 190 Y HA -0.234 4.317 4.550 0.001 0.000 0.284 190 Y C 2.485 178.306 175.900 -0.131 0.000 1.154 190 Y CA 2.273 60.300 58.100 -0.122 0.000 1.149 190 Y CB -0.669 37.769 38.460 -0.037 0.000 0.976 190 Y HN 0.248 nan 8.280 nan 0.000 0.505 191 T N 1.036 115.618 114.554 0.047 0.000 2.746 191 T HA -0.176 4.175 4.350 0.001 0.000 0.267 191 T C 1.580 176.194 174.700 -0.144 0.000 1.039 191 T CA 1.512 63.593 62.100 -0.032 0.000 1.142 191 T CB -0.320 68.617 68.868 0.115 0.000 0.866 191 T HN 0.406 nan 8.240 nan 0.000 0.444 192 N N 0.946 119.572 118.700 -0.124 0.000 2.120 192 N HA -0.053 4.688 4.740 0.001 0.000 0.188 192 N C 2.014 177.396 175.510 -0.213 0.000 1.024 192 N CA 0.713 53.681 53.050 -0.136 0.000 0.852 192 N CB -0.801 37.629 38.487 -0.095 0.000 1.003 192 N HN 0.194 nan 8.380 nan 0.000 0.424 193 V N 1.972 121.690 119.914 -0.326 0.000 2.287 193 V HA -0.209 3.911 4.120 0.001 0.000 0.248 193 V C 2.296 178.214 176.094 -0.293 0.000 1.053 193 V CA 1.352 63.452 62.300 -0.333 0.000 1.027 193 V CB -0.436 31.131 31.823 -0.427 0.000 0.646 193 V HN 0.232 nan 8.190 nan 0.000 0.447 194 I N -0.522 119.820 120.570 -0.380 0.000 2.179 194 I HA -0.252 3.918 4.170 0.001 0.000 0.242 194 I C 2.749 178.723 176.117 -0.240 0.000 1.088 194 I CA 1.791 62.887 61.300 -0.340 0.000 1.357 194 I CB -0.476 37.254 38.000 -0.451 0.000 1.051 194 I HN 0.227 nan 8.210 nan 0.000 0.409 195 R N 1.182 121.550 120.500 -0.219 0.000 2.091 195 R HA -0.224 4.116 4.340 0.001 0.000 0.238 195 R C 2.081 178.303 176.300 -0.130 0.000 1.136 195 R CA 1.994 57.997 56.100 -0.161 0.000 0.959 195 R CB -0.076 30.154 30.300 -0.117 0.000 0.856 195 R HN 0.430 nan 8.270 nan 0.000 0.437 196 E N -0.248 119.871 120.200 -0.135 0.000 2.051 196 E HA -0.098 4.253 4.350 0.001 0.000 0.189 196 E C 2.055 178.590 176.600 -0.107 0.000 0.979 196 E CA 0.929 57.258 56.400 -0.119 0.000 0.803 196 E CB 0.115 29.741 29.700 -0.124 0.000 0.761 196 E HN 0.266 nan 8.360 nan 0.000 0.451 197 K N -0.143 120.188 120.400 -0.115 0.000 2.155 197 K HA -0.024 4.297 4.320 0.001 0.000 0.203 197 K C 1.602 178.174 176.600 -0.048 0.000 1.052 197 K CA 1.340 57.578 56.287 -0.082 0.000 0.948 197 K CB 0.208 32.653 32.500 -0.092 0.000 0.728 197 K HN 0.059 nan 8.250 nan 0.000 0.448 198 T N -1.457 113.055 114.554 -0.071 0.000 3.125 198 T HA 0.050 4.401 4.350 0.001 0.000 0.252 198 T C 1.763 176.435 174.700 -0.046 0.000 0.981 198 T CA 0.438 62.512 62.100 -0.042 0.000 1.069 198 T CB 0.128 68.957 68.868 -0.065 0.000 1.091 198 T HN 0.287 nan 8.240 nan 0.000 0.460 199 G N 2.242 110.984 108.800 -0.096 0.000 2.418 199 G HA2 -0.177 3.784 3.960 0.001 0.000 0.217 199 G HA3 -0.177 3.784 3.960 0.001 0.000 0.217 199 G C 1.773 176.651 174.900 -0.036 0.000 1.158 199 G CA 1.462 46.500 45.100 -0.103 0.000 0.771 199 G HN 0.514 nan 8.290 nan 0.000 0.545 200 V N -1.138 118.757 119.914 -0.033 0.000 2.626 200 V HA 0.013 4.133 4.120 0.001 0.000 0.252 200 V C 2.511 178.634 176.094 0.048 0.000 1.067 200 V CA 1.513 63.808 62.300 -0.010 0.000 1.081 200 V CB -0.486 31.304 31.823 -0.056 0.000 0.686 200 V HN 0.195 nan 8.190 nan 0.000 0.468 201 L N -0.116 121.144 121.223 0.063 0.000 2.179 201 L HA 0.226 4.567 4.340 0.001 0.000 0.208 201 L C 2.213 179.194 176.870 0.185 0.000 1.096 201 L CA 1.547 56.460 54.840 0.122 0.000 0.779 201 L CB -0.403 41.728 42.059 0.120 0.000 0.922 201 L HN 0.244 nan 8.230 nan 0.000 0.443 202 I N -0.616 120.058 120.570 0.173 0.000 2.252 202 I HA -0.235 3.936 4.170 0.001 0.000 0.245 202 I C 2.573 178.908 176.117 0.364 0.000 1.102 202 I CA 1.024 62.484 61.300 0.268 0.000 1.385 202 I CB -0.649 37.451 38.000 0.167 0.000 1.064 202 I HN 0.286 nan 8.210 nan 0.000 0.414 203 A N 0.061 123.027 122.820 0.243 0.000 1.917 203 A HA -0.284 4.036 4.320 0.001 0.000 0.219 203 A C 2.507 180.298 177.584 0.345 0.000 1.182 203 A CA 2.429 54.637 52.037 0.285 0.000 0.633 203 A CB -0.884 18.214 19.000 0.163 0.000 0.819 203 A HN 0.421 nan 8.150 nan 0.000 0.448 204 S N -0.500 115.398 115.700 0.330 0.000 2.368 204 S HA -0.024 4.447 4.470 0.001 0.000 0.225 204 S C 2.181 176.983 174.600 0.337 0.000 1.030 204 S CA 1.551 60.026 58.200 0.460 0.000 0.999 204 S CB -0.523 62.943 63.200 0.443 0.000 0.844 204 S HN 0.874 nan 8.310 nan 0.000 0.459 205 A N 0.894 123.883 122.820 0.282 0.000 1.908 205 A HA 0.070 4.391 4.320 0.001 0.000 0.218 205 A C 2.363 179.907 177.584 -0.067 0.000 1.181 205 A CA 1.942 54.074 52.037 0.159 0.000 0.627 205 A CB -1.713 17.431 19.000 0.241 0.000 0.818 205 A HN 0.650 nan 8.150 nan 0.000 0.445 206 G N -1.898 106.857 108.800 -0.076 0.000 2.404 206 G HA2 -0.245 3.716 3.960 0.001 0.000 0.215 206 G HA3 -0.245 3.716 3.960 0.001 0.000 0.215 206 G C 1.557 176.386 174.900 -0.117 0.000 1.174 206 G CA 1.222 46.074 45.100 -0.413 0.000 0.780 206 G HN 0.590 nan 8.290 nan 0.000 0.537 207 Y N 1.054 121.316 120.300 -0.063 0.000 2.097 207 Y HA -0.073 4.477 4.550 0.001 0.000 0.282 207 Y C 2.562 178.361 175.900 -0.168 0.000 1.152 207 Y CA 1.617 59.643 58.100 -0.123 0.000 1.136 207 Y CB -0.246 38.096 38.460 -0.197 0.000 0.975 207 Y HN 0.104 nan 8.280 nan 0.000 0.498 208 L N -0.771 120.424 121.223 -0.047 0.000 2.072 208 L HA -0.087 4.253 4.340 0.001 0.000 0.205 208 L C 2.729 179.582 176.870 -0.029 0.000 1.079 208 L CA 1.107 55.937 54.840 -0.017 0.000 0.752 208 L CB -1.203 40.960 42.059 0.174 0.000 0.906 208 L HN 0.410 nan 8.230 nan 0.000 0.436 209 G N -0.250 108.505 108.800 -0.076 0.000 2.446 209 G HA2 -0.276 3.685 3.960 0.001 0.000 0.217 209 G HA3 -0.276 3.685 3.960 0.001 0.000 0.217 209 G C 1.743 176.580 174.900 -0.104 0.000 1.168 209 G CA 0.895 45.940 45.100 -0.091 0.000 0.771 209 G HN 0.464 nan 8.290 nan 0.000 0.551 210 A N 0.251 122.970 122.820 -0.167 0.000 1.898 210 A HA 0.109 4.430 4.320 0.001 0.000 0.216 210 A C 2.308 179.770 177.584 -0.203 0.000 1.181 210 A CA 1.906 53.857 52.037 -0.143 0.000 0.620 210 A CB -0.397 18.516 19.000 -0.145 0.000 0.819 210 A HN 0.348 nan 8.150 nan 0.000 0.442 211 M N -0.619 118.756 119.600 -0.374 0.000 2.086 211 M HA -0.147 4.334 4.480 0.001 0.000 0.261 211 M C 1.795 177.878 176.300 -0.361 0.000 1.067 211 M CA 1.811 56.832 55.300 -0.466 0.000 1.116 211 M CB -1.015 31.114 32.600 -0.785 0.000 1.348 211 M HN 0.561 nan 8.290 nan 0.000 0.407 212 H N -0.307 118.666 119.070 -0.162 0.000 2.521 212 H HA 0.078 4.635 4.556 0.001 0.000 0.286 212 H C 1.608 176.890 175.328 -0.077 0.000 1.034 212 H CA 1.269 57.259 56.048 -0.097 0.000 1.278 212 H CB -0.162 29.556 29.762 -0.074 0.000 1.386 212 H HN 0.503 nan 8.280 nan 0.000 0.567 213 A N 0.014 122.831 122.820 -0.004 0.000 2.251 213 A HA 0.295 4.616 4.320 0.001 0.000 0.209 213 A C 1.887 179.455 177.584 -0.027 0.000 1.187 213 A CA 0.727 52.757 52.037 -0.012 0.000 0.823 213 A CB -0.176 18.814 19.000 -0.017 0.000 0.846 213 A HN 0.422 nan 8.150 nan 0.000 0.486 214 G N -1.139 107.625 108.800 -0.059 0.000 2.176 214 G HA2 0.063 4.024 3.960 0.001 0.000 0.252 214 G HA3 0.063 4.024 3.960 0.001 0.000 0.252 214 G C 0.483 175.356 174.900 -0.046 0.000 1.024 214 G CA 0.439 45.502 45.100 -0.062 0.000 0.755 214 G HN 1.571 nan 8.290 nan 0.000 0.507 215 A N -0.208 122.588 122.820 -0.040 0.000 2.448 215 A HA 0.742 5.063 4.320 0.001 0.000 0.239 215 A C 1.304 178.861 177.584 -0.045 0.000 1.080 215 A CA 0.929 52.973 52.037 0.011 0.000 0.779 215 A CB 0.210 19.242 19.000 0.054 0.000 1.026 215 A HN 2.213 nan 8.150 nan 0.000 0.499 216 A N 2.626 125.410 122.820 -0.061 0.000 2.531 216 A HA 0.435 4.756 4.320 0.001 0.000 0.236 216 A C -1.122 176.355 177.584 -0.178 0.000 1.062 216 A CA -0.542 51.383 52.037 -0.186 0.000 0.760 216 A CB -0.497 18.264 19.000 -0.398 0.000 0.995 216 A HN 0.622 nan 8.150 nan 0.000 0.501 217 P HA -0.196 nan 4.420 nan 0.000 0.216 217 P C 1.157 178.413 177.300 -0.074 0.000 1.154 217 P CA 1.456 64.502 63.100 -0.090 0.000 0.865 217 P CB 0.171 31.832 31.700 -0.065 0.000 0.789 218 E N -1.380 118.744 120.200 -0.125 0.000 2.153 218 E HA -0.188 4.163 4.350 0.001 0.000 0.194 218 E C 2.051 178.659 176.600 0.014 0.000 0.988 218 E CA 1.252 57.610 56.400 -0.070 0.000 0.811 218 E CB -0.782 28.855 29.700 -0.105 0.000 0.746 218 E HN 0.580 nan 8.360 nan 0.000 0.466 219 H N -0.111 118.911 119.070 -0.080 0.000 2.403 219 H HA 0.094 4.651 4.556 0.001 0.000 0.298 219 H C 2.322 177.563 175.328 -0.145 0.000 1.059 219 H CA 0.450 56.411 56.048 -0.144 0.000 1.363 219 H CB 0.178 29.856 29.762 -0.141 0.000 1.410 219 H HN 0.043 nan 8.280 nan 0.000 0.528 220 I N 0.817 121.385 120.570 -0.002 0.000 2.163 220 I HA -0.281 3.890 4.170 0.001 0.000 0.243 220 I C 2.187 178.322 176.117 0.030 0.000 1.085 220 I CA 1.633 62.888 61.300 -0.076 0.000 1.347 220 I CB -0.163 37.722 38.000 -0.191 0.000 1.044 220 I HN 0.264 nan 8.210 nan 0.000 0.408 221 D N 0.720 121.159 120.400 0.065 0.000 2.117 221 D HA -0.164 4.477 4.640 0.001 0.000 0.197 221 D C 2.166 178.530 176.300 0.105 0.000 0.987 221 D CA 1.458 55.527 54.000 0.114 0.000 0.829 221 D CB 0.066 40.917 40.800 0.084 0.000 0.961 221 D HN 0.312 nan 8.370 nan 0.000 0.460 222 A N -0.188 122.671 122.820 0.065 0.000 1.902 222 A HA -0.089 4.232 4.320 0.001 0.000 0.217 222 A C 2.292 179.935 177.584 0.099 0.000 1.181 222 A CA 0.991 53.062 52.037 0.056 0.000 0.623 222 A CB -0.751 18.240 19.000 -0.016 0.000 0.818 222 A HN 0.345 nan 8.150 nan 0.000 0.443 223 L N -0.714 120.543 121.223 0.057 0.000 2.109 223 L HA -0.136 4.205 4.340 0.001 0.000 0.207 223 L C 2.548 179.622 176.870 0.340 0.000 1.086 223 L CA 1.686 56.618 54.840 0.154 0.000 0.760 223 L CB -0.317 41.720 42.059 -0.036 0.000 0.910 223 L HN 0.458 nan 8.230 nan 0.000 0.437 224 K N 0.274 120.824 120.400 0.251 0.000 2.009 224 K HA -0.219 4.102 4.320 0.001 0.000 0.210 224 K C 1.902 178.654 176.600 0.253 0.000 1.049 224 K CA 1.908 58.369 56.287 0.290 0.000 0.929 224 K CB -0.007 32.665 32.500 0.287 0.000 0.714 224 K HN 0.243 nan 8.250 nan 0.000 0.440 225 N N 0.125 118.950 118.700 0.207 0.000 2.244 225 N HA -0.140 4.601 4.740 0.001 0.000 0.183 225 N C 1.505 177.113 175.510 0.164 0.000 1.016 225 N CA 0.920 54.063 53.050 0.156 0.000 0.866 225 N CB -0.371 38.195 38.487 0.132 0.000 0.980 225 N HN 0.213 nan 8.380 nan 0.000 0.430 226 F N 1.374 121.380 119.950 0.093 0.000 2.134 226 F HA 0.011 4.539 4.527 0.002 0.000 0.299 226 F C 2.185 177.983 175.800 -0.003 0.000 1.097 226 F CA 1.546 59.581 58.000 0.058 0.000 1.264 226 F CB -0.653 38.404 39.000 0.095 0.000 1.001 226 F HN 0.013 nan 8.300 nan 0.000 0.479 227 G N -0.196 108.678 108.800 0.124 0.000 2.418 227 G HA2 -0.229 3.731 3.960 0.001 0.000 0.217 227 G HA3 -0.229 3.731 3.960 0.001 0.000 0.217 227 G C 1.836 176.625 174.900 -0.185 0.000 1.158 227 G CA 0.817 45.852 45.100 -0.107 0.000 0.771 227 G HN 0.618 nan 8.290 nan 0.000 0.545 228 A N 1.208 123.989 122.820 -0.065 0.000 1.908 228 A HA 0.218 4.538 4.320 0.001 0.000 0.218 228 A C 2.819 180.263 177.584 -0.233 0.000 1.181 228 A CA 2.399 54.371 52.037 -0.107 0.000 0.627 228 A CB -0.807 18.177 19.000 -0.025 0.000 0.818 228 A HN 0.792 nan 8.150 nan 0.000 0.445 229 A N -0.878 121.798 122.820 -0.240 0.000 1.898 229 A HA 0.044 4.364 4.320 0.001 0.000 0.216 229 A C 2.234 179.532 177.584 -0.477 0.000 1.181 229 A CA 1.629 53.511 52.037 -0.258 0.000 0.620 229 A CB -0.887 18.047 19.000 -0.110 0.000 0.819 229 A HN 0.373 nan 8.150 nan 0.000 0.442 230 V N -0.027 119.460 119.914 -0.711 0.000 2.407 230 V HA -0.181 3.940 4.120 0.001 0.000 0.248 230 V C 2.779 178.263 176.094 -1.017 0.000 1.055 230 V CA 1.926 63.650 62.300 -0.961 0.000 1.049 230 V CB -1.229 29.868 31.823 -1.210 0.000 0.662 230 V HN 0.625 nan 8.190 nan 0.000 0.455 231 G N -0.518 107.875 108.800 -0.678 0.000 2.440 231 G HA2 -0.282 3.679 3.960 0.001 0.000 0.218 231 G HA3 -0.282 3.679 3.960 0.001 0.000 0.218 231 G C 1.519 176.190 174.900 -0.383 0.000 1.154 231 G CA 1.187 46.028 45.100 -0.431 0.000 0.767 231 G HN 0.336 nan 8.290 nan 0.000 0.552 232 M N 0.322 119.632 119.600 -0.483 0.000 2.086 232 M HA 0.056 4.537 4.480 0.001 0.000 0.261 232 M C 2.692 178.755 176.300 -0.395 0.000 1.067 232 M CA 0.970 55.931 55.300 -0.566 0.000 1.116 232 M CB -1.134 30.751 32.600 -1.192 0.000 1.348 232 M HN 0.233 nan 8.290 nan 0.000 0.407 233 I N -0.359 119.982 120.570 -0.383 0.000 2.163 233 I HA -0.321 3.850 4.170 0.001 0.000 0.243 233 I C 2.311 178.408 176.117 -0.034 0.000 1.085 233 I CA 1.204 62.396 61.300 -0.179 0.000 1.347 233 I CB -0.509 37.374 38.000 -0.196 0.000 1.044 233 I HN 0.053 nan 8.210 nan 0.000 0.408 234 F N 0.913 120.754 119.950 -0.182 0.000 2.091 234 F HA -0.290 4.238 4.527 0.001 0.000 0.299 234 F C 2.762 178.491 175.800 -0.119 0.000 1.103 234 F CA 1.740 59.640 58.000 -0.167 0.000 1.228 234 F CB -1.264 37.594 39.000 -0.237 0.000 0.984 234 F HN 0.139 nan 8.300 nan 0.000 0.477 235 Q N 0.500 120.343 119.800 0.071 0.000 2.083 235 Q HA -0.067 4.274 4.340 0.001 0.000 0.198 235 Q C 2.127 178.167 176.000 0.067 0.000 0.969 235 Q CA 1.463 57.281 55.803 0.025 0.000 0.838 235 Q CB -0.469 28.231 28.738 -0.063 0.000 0.900 235 Q HN 0.479 nan 8.270 nan 0.000 0.436 236 I N -0.716 119.896 120.570 0.070 0.000 2.252 236 I HA -0.230 3.941 4.170 0.001 0.000 0.245 236 I C 2.023 178.194 176.117 0.089 0.000 1.102 236 I CA 0.704 62.085 61.300 0.136 0.000 1.385 236 I CB -0.273 37.809 38.000 0.138 0.000 1.064 236 I HN 0.041 nan 8.210 nan 0.000 0.414 237 V N 0.833 120.782 119.914 0.059 0.000 2.343 237 V HA -0.300 3.821 4.120 0.001 0.000 0.247 237 V C 2.104 178.217 176.094 0.033 0.000 1.051 237 V CA 2.026 64.346 62.300 0.033 0.000 1.036 237 V CB -0.633 31.212 31.823 0.037 0.000 0.654 237 V HN 0.390 nan 8.190 nan 0.000 0.451 238 D N 0.050 120.473 120.400 0.038 0.000 2.123 238 D HA -0.169 4.472 4.640 0.001 0.000 0.196 238 D C 1.925 178.253 176.300 0.046 0.000 0.992 238 D CA 1.477 55.492 54.000 0.026 0.000 0.833 238 D CB -0.340 40.470 40.800 0.016 0.000 0.954 238 D HN 0.429 nan 8.370 nan 0.000 0.455 239 D N -0.013 120.434 120.400 0.078 0.000 2.144 239 D HA -0.064 4.577 4.640 0.001 0.000 0.200 239 D C 2.315 178.672 176.300 0.095 0.000 0.978 239 D CA 0.309 54.366 54.000 0.095 0.000 0.833 239 D CB -0.215 40.678 40.800 0.156 0.000 0.961 239 D HN 0.281 nan 8.370 nan 0.000 0.470 240 I N 0.694 121.335 120.570 0.117 0.000 2.179 240 I HA -0.237 3.933 4.170 0.001 0.000 0.242 240 I C 2.397 178.629 176.117 0.191 0.000 1.088 240 I CA 0.790 62.211 61.300 0.201 0.000 1.357 240 I CB -0.152 37.912 38.000 0.107 0.000 1.051 240 I HN -0.052 nan 8.210 nan 0.000 0.409 241 I N 0.704 121.322 120.570 0.080 0.000 2.208 241 I HA -0.342 3.829 4.170 0.001 0.000 0.245 241 I C 2.200 178.337 176.117 0.033 0.000 1.097 241 I CA 1.766 63.093 61.300 0.045 0.000 1.363 241 I CB -0.441 37.562 38.000 0.005 0.000 1.051 241 I HN 0.290 nan 8.210 nan 0.000 0.413 242 D N 0.976 121.387 120.400 0.018 0.000 2.182 242 D HA -0.179 4.462 4.640 0.001 0.000 0.201 242 D C 2.000 178.260 176.300 -0.068 0.000 0.986 242 D CA 1.459 55.452 54.000 -0.012 0.000 0.847 242 D CB 0.069 40.868 40.800 -0.001 0.000 0.942 242 D HN 0.339 nan 8.370 nan 0.000 0.467 243 I N -1.479 119.011 120.570 -0.132 0.000 2.731 243 I HA -0.009 4.162 4.170 0.001 0.000 0.260 243 I C 0.954 176.762 176.117 -0.515 0.000 1.138 243 I CA 0.356 61.420 61.300 -0.394 0.000 1.461 243 I CB 0.124 37.718 38.000 -0.675 0.000 1.128 243 I HN -0.048 nan 8.210 nan 0.000 0.438 244 F N -0.241 119.700 119.950 -0.015 0.000 2.678 244 F HA 0.335 4.863 4.527 0.002 0.000 0.305 244 F C 1.026 176.821 175.800 -0.008 0.000 1.090 244 F CA 0.025 58.017 58.000 -0.014 0.000 1.272 244 F CB 0.390 39.375 39.000 -0.025 0.000 1.060 244 F HN -0.010 nan 8.300 nan 0.000 0.576 255 G N 1.301 110.076 108.800 -0.042 0.000 2.298 255 G HA2 -0.224 3.737 3.960 0.001 0.000 0.287 255 G HA3 -0.224 3.737 3.960 0.001 0.000 0.287 255 G C 0.811 175.700 174.900 -0.018 0.000 1.075 255 G CA 1.518 46.588 45.100 -0.050 0.000 0.960 255 G HN 0.821 nan 8.290 nan 0.000 0.502 256 T N -3.535 111.013 114.554 -0.010 0.000 2.951 256 T HA -0.033 4.317 4.350 0.001 0.000 0.268 256 T C 1.704 176.406 174.700 0.004 0.000 1.073 256 T CA 1.708 63.808 62.100 -0.000 0.000 1.134 256 T CB 0.001 68.870 68.868 0.001 0.000 0.884 256 T HN 0.217 nan 8.240 nan 0.000 0.479 257 D N 1.583 121.988 120.400 0.008 0.000 2.123 257 D HA -0.026 4.615 4.640 0.001 0.000 0.196 257 D C 2.163 178.479 176.300 0.026 0.000 0.992 257 D CA 0.928 54.937 54.000 0.014 0.000 0.833 257 D CB -0.362 40.457 40.800 0.031 0.000 0.954 257 D HN 0.383 nan 8.370 nan 0.000 0.455 258 L N 0.673 121.930 121.223 0.058 0.000 2.013 258 L HA -0.211 4.130 4.340 0.001 0.000 0.212 258 L C 2.667 179.590 176.870 0.089 0.000 1.073 258 L CA 1.382 56.296 54.840 0.124 0.000 0.753 258 L CB -0.340 41.771 42.059 0.086 0.000 0.890 258 L HN -0.019 nan 8.230 nan 0.000 0.432 259 R N -0.057 120.469 120.500 0.043 0.000 2.117 259 R HA -0.180 4.161 4.340 0.001 0.000 0.243 259 R C 2.017 178.321 176.300 0.007 0.000 1.143 259 R CA 1.476 57.593 56.100 0.028 0.000 0.968 259 R CB -0.471 29.838 30.300 0.016 0.000 0.863 259 R HN 0.498 nan 8.270 nan 0.000 0.444 260 E N -0.439 119.751 120.200 -0.016 0.000 2.347 260 E HA -0.052 4.299 4.350 0.001 0.000 0.196 260 E C 1.225 177.761 176.600 -0.105 0.000 1.008 260 E CA 0.931 57.303 56.400 -0.048 0.000 0.852 260 E CB 0.092 29.763 29.700 -0.049 0.000 0.783 260 E HN 0.600 nan 8.360 nan 0.000 0.505 261 G N 1.153 109.864 108.800 -0.149 0.000 2.136 261 G HA2 -0.260 3.701 3.960 0.001 0.000 0.242 261 G HA3 -0.260 3.701 3.960 0.001 0.000 0.242 261 G C 0.227 174.696 174.900 -0.718 0.000 0.989 261 G CA 0.261 45.118 45.100 -0.405 0.000 0.682 261 G HN 0.164 nan 8.290 nan 0.000 0.522 262 V N 1.672 121.341 119.914 -0.409 0.000 2.334 262 V HA 0.543 4.664 4.120 0.001 0.000 0.267 262 V C -0.098 175.907 176.094 -0.148 0.000 1.040 262 V CA -0.567 61.558 62.300 -0.291 0.000 0.866 262 V CB 0.242 32.011 31.823 -0.090 0.000 1.019 262 V HN 0.217 nan 8.190 nan 0.000 0.468 263 F N 3.670 123.632 119.950 0.020 0.000 2.334 263 F HA 0.478 5.006 4.527 0.002 0.000 0.367 263 F C 1.110 176.890 175.800 -0.033 0.000 1.115 263 F CA -1.103 56.887 58.000 -0.017 0.000 1.116 263 F CB 0.763 39.745 39.000 -0.030 0.000 1.230 263 F HN 0.537 nan 8.300 nan 0.000 0.484 264 T N -0.511 114.110 114.554 0.112 0.000 2.814 264 T HA 0.260 4.610 4.350 0.001 0.000 0.284 264 T C 1.315 175.786 174.700 -0.381 0.000 0.998 264 T CA -0.699 61.355 62.100 -0.077 0.000 0.935 264 T CB 0.833 69.746 68.868 0.074 0.000 1.167 264 T HN 0.405 nan 8.240 nan 0.000 0.545 265 L N 1.555 122.270 121.223 -0.847 0.000 1.997 265 L HA 0.043 4.384 4.340 0.001 0.000 0.216 265 L C -0.821 175.904 176.870 -0.240 0.000 1.074 265 L CA 2.184 56.584 54.840 -0.733 0.000 0.763 265 L CB -1.697 40.016 42.059 -0.576 0.000 0.890 265 L HN 0.567 nan 8.230 nan 0.000 0.434 266 P HA -0.110 nan 4.420 nan 0.000 0.218 266 P C 2.016 179.378 177.300 0.104 0.000 1.149 266 P CA 1.318 64.521 63.100 0.171 0.000 0.817 266 P CB -0.044 31.850 31.700 0.322 0.000 0.785 267 V N -0.548 119.367 119.914 0.002 0.000 2.358 267 V HA -0.193 3.928 4.120 0.001 0.000 0.246 267 V C 2.477 178.519 176.094 -0.087 0.000 1.047 267 V CA 1.508 63.775 62.300 -0.054 0.000 1.035 267 V CB -1.289 30.493 31.823 -0.068 0.000 0.658 267 V HN 0.047 nan 8.190 nan 0.000 0.452 268 L N -1.615 119.535 121.223 -0.121 0.000 2.056 268 L HA -0.163 4.178 4.340 0.001 0.000 0.207 268 L C 2.590 179.393 176.870 -0.111 0.000 1.078 268 L CA 1.641 56.391 54.840 -0.149 0.000 0.749 268 L CB -0.723 41.189 42.059 -0.246 0.000 0.901 268 L HN 0.260 nan 8.230 nan 0.000 0.433 269 Y N 0.293 120.554 120.300 -0.065 0.000 2.145 269 Y HA -0.241 4.310 4.550 0.002 0.000 0.286 269 Y C 2.675 178.549 175.900 -0.042 0.000 1.145 269 Y CA 0.991 59.063 58.100 -0.046 0.000 1.148 269 Y CB -0.919 37.514 38.460 -0.044 0.000 0.981 269 Y HN 0.117 nan 8.280 nan 0.000 0.507 270 A N -0.166 122.727 122.820 0.121 0.000 1.902 270 A HA -0.157 4.163 4.320 0.001 0.000 0.217 270 A C 2.256 179.838 177.584 -0.004 0.000 1.181 270 A CA 1.475 53.538 52.037 0.043 0.000 0.623 270 A CB -1.166 17.848 19.000 0.023 0.000 0.818 270 A HN 0.473 nan 8.150 nan 0.000 0.443 271 L N -1.302 119.897 121.223 -0.041 0.000 2.353 271 L HA -0.134 4.207 4.340 0.001 0.000 0.220 271 L C 2.618 179.472 176.870 -0.027 0.000 1.133 271 L CA 0.975 55.775 54.840 -0.066 0.000 0.798 271 L CB -0.281 41.711 42.059 -0.113 0.000 0.922 271 L HN 0.350 nan 8.230 nan 0.000 0.445 272 R N -0.478 120.028 120.500 0.009 0.000 2.276 272 R HA 0.056 4.396 4.340 0.001 0.000 0.196 272 R C 0.226 176.539 176.300 0.022 0.000 0.961 272 R CA -0.047 56.068 56.100 0.025 0.000 1.024 272 R CB 0.236 30.575 30.300 0.065 0.000 0.940 272 R HN 0.383 nan 8.270 nan 0.000 0.480 273 E N 1.104 121.314 120.200 0.016 0.000 2.360 273 E HA -0.064 4.287 4.350 0.001 0.000 0.269 273 E C -0.581 176.018 176.600 -0.000 0.000 1.022 273 E CA 0.001 56.406 56.400 0.008 0.000 0.887 273 E CB 0.688 30.389 29.700 0.002 0.000 0.990 273 E HN -0.059 nan 8.360 nan 0.000 0.426 274 D N 3.052 123.452 120.400 -0.001 0.000 2.896 274 D HA 0.043 4.684 4.640 0.001 0.000 0.240 274 D C -0.915 175.382 176.300 -0.005 0.000 1.193 274 D CA -0.110 53.888 54.000 -0.003 0.000 0.983 274 D CB -0.269 40.531 40.800 -0.001 0.000 1.074 274 D HN 0.402 nan 8.370 nan 0.000 0.496 275 T N -2.188 112.362 114.554 -0.006 0.000 2.865 275 T HA 0.483 4.834 4.350 0.001 0.000 0.294 275 T C -2.086 172.609 174.700 -0.008 0.000 1.119 275 T CA -1.554 60.542 62.100 -0.007 0.000 1.007 275 T CB 1.681 70.544 68.868 -0.008 0.000 1.225 275 T HN -0.295 nan 8.240 nan 0.000 0.515 276 P HA 0.017 nan 4.420 nan 0.000 0.218 276 P C 1.692 178.986 177.300 -0.009 0.000 1.149 276 P CA 0.367 63.464 63.100 -0.004 0.000 0.817 276 P CB -0.118 31.583 31.700 0.001 0.000 0.785 277 V N 0.078 119.984 119.914 -0.014 0.000 2.358 277 V HA -0.140 3.981 4.120 0.001 0.000 0.246 277 V C 2.603 178.675 176.094 -0.036 0.000 1.047 277 V CA 2.438 64.722 62.300 -0.028 0.000 1.035 277 V CB -1.758 30.050 31.823 -0.026 0.000 0.658 277 V HN 0.164 nan 8.190 nan 0.000 0.452 278 G N -0.333 108.451 108.800 -0.027 0.000 2.418 278 G HA2 -0.231 3.729 3.960 0.001 0.000 0.217 278 G HA3 -0.231 3.729 3.960 0.001 0.000 0.217 278 G C 1.773 176.653 174.900 -0.034 0.000 1.158 278 G CA 1.062 46.143 45.100 -0.030 0.000 0.771 278 G HN 0.599 nan 8.290 nan 0.000 0.545 279 A N 0.556 123.362 122.820 -0.023 0.000 1.902 279 A HA -0.027 4.294 4.320 0.001 0.000 0.217 279 A C 2.160 179.731 177.584 -0.021 0.000 1.181 279 A CA 2.034 54.060 52.037 -0.019 0.000 0.623 279 A CB -0.424 18.571 19.000 -0.009 0.000 0.818 279 A HN 0.486 nan 8.150 nan 0.000 0.443 280 E N -0.291 119.896 120.200 -0.021 0.000 2.107 280 E HA -0.102 4.249 4.350 0.001 0.000 0.191 280 E C 1.919 178.495 176.600 -0.041 0.000 0.982 280 E CA 0.746 57.138 56.400 -0.014 0.000 0.809 280 E CB -0.171 29.529 29.700 -0.001 0.000 0.756 280 E HN 0.624 nan 8.360 nan 0.000 0.459 281 L N 0.338 121.517 121.223 -0.073 0.000 2.046 281 L HA -0.169 4.172 4.340 0.001 0.000 0.208 281 L C 2.758 179.558 176.870 -0.116 0.000 1.077 281 L CA 1.209 55.980 54.840 -0.114 0.000 0.747 281 L CB -0.318 41.661 42.059 -0.134 0.000 0.896 281 L HN 0.089 nan 8.230 nan 0.000 0.432 282 R N -0.226 120.223 120.500 -0.085 0.000 2.081 282 R HA -0.211 4.130 4.340 0.001 0.000 0.235 282 R C 1.948 178.220 176.300 -0.047 0.000 1.131 282 R CA 1.826 57.883 56.100 -0.071 0.000 0.960 282 R CB -0.450 29.823 30.300 -0.045 0.000 0.856 282 R HN 0.321 nan 8.270 nan 0.000 0.436 283 D N 0.545 120.926 120.400 -0.031 0.000 2.104 283 D HA -0.126 4.515 4.640 0.001 0.000 0.194 283 D C 1.724 178.019 176.300 -0.008 0.000 0.994 283 D CA 1.225 55.218 54.000 -0.012 0.000 0.830 283 D CB 0.061 40.861 40.800 -0.000 0.000 0.959 283 D HN 0.158 nan 8.370 nan 0.000 0.452 284 I N -0.280 120.279 120.570 -0.019 0.000 2.333 284 I HA -0.082 4.089 4.170 0.001 0.000 0.246 284 I C 0.851 176.959 176.117 -0.015 0.000 1.106 284 I CA 0.374 61.671 61.300 -0.006 0.000 1.411 284 I CB 0.036 38.037 38.000 0.002 0.000 1.082 284 I HN -0.039 nan 8.210 nan 0.000 0.420 285 L N 2.189 123.364 121.223 -0.080 0.000 2.466 285 L HA 0.111 4.452 4.340 0.001 0.000 0.248 285 L C 1.084 177.969 176.870 0.024 0.000 1.240 285 L CA -0.096 54.671 54.840 -0.121 0.000 1.180 285 L CB -0.364 41.381 42.059 -0.523 0.000 1.413 285 L HN 0.290 nan 8.230 nan 0.000 0.406 286 T N -3.455 111.163 114.554 0.107 0.000 3.040 286 T HA 0.451 4.801 4.350 0.001 0.000 0.250 286 T C 0.775 175.575 174.700 0.166 0.000 1.058 286 T CA 0.220 62.392 62.100 0.119 0.000 0.988 286 T CB 0.939 69.846 68.868 0.065 0.000 0.993 286 T HN 0.530 nan 8.240 nan 0.000 0.519 287 G N 1.247 110.188 108.800 0.235 0.000 2.325 287 G HA2 0.492 4.453 3.960 0.001 0.000 0.295 287 G HA3 0.492 4.453 3.960 0.001 0.000 0.295 287 G C -3.256 171.735 174.900 0.153 0.000 1.274 287 G CA -1.027 44.161 45.100 0.147 0.000 0.857 287 G HN 0.023 nan 8.290 nan 0.000 0.499 288 P HA 0.527 nan 4.420 nan 0.000 0.272 288 P C -0.423 176.919 177.300 0.069 0.000 1.230 288 P CA -0.166 62.959 63.100 0.042 0.000 0.788 288 P CB 0.601 32.300 31.700 -0.003 0.000 0.949 289 L N 1.128 122.392 121.223 0.070 0.000 2.319 289 L HA 0.474 4.815 4.340 0.001 0.000 0.267 289 L C 1.116 178.009 176.870 0.038 0.000 1.011 289 L CA -0.651 54.225 54.840 0.060 0.000 0.818 289 L CB 1.588 43.690 42.059 0.071 0.000 1.316 289 L HN 0.309 nan 8.230 nan 0.000 0.432 290 E N 0.376 120.596 120.200 0.032 0.000 2.905 290 E HA 0.087 4.437 4.350 0.001 0.000 0.197 290 E C -0.718 175.893 176.600 0.019 0.000 1.016 290 E CA 0.270 56.684 56.400 0.023 0.000 1.307 290 E CB 0.464 30.176 29.700 0.021 0.000 1.255 290 E HN 0.814 nan 8.360 nan 0.000 0.527 291 D N 1.130 121.542 120.400 0.020 0.000 2.229 291 D HA 0.150 4.791 4.640 0.001 0.000 0.249 291 D C 0.205 176.517 176.300 0.020 0.000 1.027 291 D CA -0.437 53.574 54.000 0.017 0.000 0.923 291 D CB 0.888 41.696 40.800 0.013 0.000 1.174 291 D HN -0.275 nan 8.370 nan 0.000 0.443 292 D N 0.310 120.720 120.400 0.016 0.000 2.271 292 D HA -0.200 4.441 4.640 0.001 0.000 0.207 292 D C 1.338 177.652 176.300 0.023 0.000 0.983 292 D CA 1.049 55.060 54.000 0.017 0.000 0.878 292 D CB 0.011 40.819 40.800 0.013 0.000 0.920 292 D HN 0.684 nan 8.370 nan 0.000 0.479 293 E N -0.343 119.871 120.200 0.022 0.000 2.028 293 E HA -0.096 4.255 4.350 0.001 0.000 0.190 293 E C 1.688 178.319 176.600 0.051 0.000 0.984 293 E CA 1.189 57.603 56.400 0.025 0.000 0.800 293 E CB 0.206 29.910 29.700 0.007 0.000 0.758 293 E HN 0.114 nan 8.360 nan 0.000 0.448 294 T N 0.303 114.888 114.554 0.051 0.000 2.777 294 T HA -0.101 4.250 4.350 0.001 0.000 0.266 294 T C 1.926 176.673 174.700 0.079 0.000 1.040 294 T CA 1.019 63.167 62.100 0.080 0.000 1.141 294 T CB -0.144 68.759 68.868 0.058 0.000 0.868 294 T HN -0.013 nan 8.240 nan 0.000 0.444 295 V N 2.419 122.362 119.914 0.048 0.000 2.255 295 V HA -0.220 3.901 4.120 0.001 0.000 0.247 295 V C 2.515 178.621 176.094 0.019 0.000 1.051 295 V CA 2.016 64.332 62.300 0.027 0.000 1.018 295 V CB -0.764 31.071 31.823 0.019 0.000 0.641 295 V HN 0.472 nan 8.190 nan 0.000 0.445 296 N N -0.338 118.382 118.700 0.034 0.000 2.149 296 N HA -0.247 4.494 4.740 0.001 0.000 0.188 296 N C 1.846 177.394 175.510 0.063 0.000 1.019 296 N CA 2.025 55.096 53.050 0.036 0.000 0.857 296 N CB -0.294 38.218 38.487 0.042 0.000 0.997 296 N HN 0.681 nan 8.380 nan 0.000 0.426 297 H N -0.555 118.506 119.070 -0.015 0.000 2.357 297 H HA 0.068 4.625 4.556 0.001 0.000 0.301 297 H C 1.894 177.208 175.328 -0.023 0.000 1.082 297 H CA 1.639 57.679 56.048 -0.014 0.000 1.342 297 H CB -0.435 29.320 29.762 -0.011 0.000 1.389 297 H HN 0.057 nan 8.280 nan 0.000 0.511 298 V N 0.786 120.632 119.914 -0.113 0.000 2.287 298 V HA -0.267 3.853 4.120 0.001 0.000 0.248 298 V C 2.753 178.751 176.094 -0.161 0.000 1.053 298 V CA 1.917 64.112 62.300 -0.174 0.000 1.027 298 V CB -0.745 31.018 31.823 -0.100 0.000 0.646 298 V HN 0.389 nan 8.190 nan 0.000 0.447 299 L N -0.160 120.993 121.223 -0.118 0.000 2.079 299 L HA -0.215 4.126 4.340 0.001 0.000 0.210 299 L C 2.634 179.446 176.870 -0.097 0.000 1.081 299 L CA 1.755 56.512 54.840 -0.138 0.000 0.752 299 L CB -0.521 41.472 42.059 -0.110 0.000 0.896 299 L HN 0.384 nan 8.230 nan 0.000 0.433 300 E N 0.701 120.857 120.200 -0.074 0.000 2.047 300 E HA -0.171 4.179 4.350 0.001 0.000 0.191 300 E C 2.183 178.743 176.600 -0.066 0.000 0.987 300 E CA 1.266 57.642 56.400 -0.039 0.000 0.799 300 E CB -0.268 29.432 29.700 0.000 0.000 0.752 300 E HN 0.345 nan 8.360 nan 0.000 0.449 301 L N 0.074 121.196 121.223 -0.169 0.000 2.012 301 L HA -0.216 4.124 4.340 0.001 0.000 0.210 301 L C 2.610 179.445 176.870 -0.058 0.000 1.073 301 L CA 1.197 55.946 54.840 -0.152 0.000 0.748 301 L CB -0.551 41.354 42.059 -0.257 0.000 0.891 301 L HN 0.217 nan 8.230 nan 0.000 0.431 302 L N -0.330 120.859 121.223 -0.056 0.000 2.042 302 L HA -0.231 4.110 4.340 0.001 0.000 0.210 302 L C 2.850 179.856 176.870 0.227 0.000 1.076 302 L CA 1.682 56.547 54.840 0.041 0.000 0.749 302 L CB -0.640 41.363 42.059 -0.094 0.000 0.893 302 L HN 0.429 nan 8.230 nan 0.000 0.432 303 S N -1.027 114.799 115.700 0.210 0.000 2.447 303 S HA -0.197 4.274 4.470 0.001 0.000 0.233 303 S C 1.738 176.408 174.600 0.117 0.000 1.006 303 S CA 0.788 59.151 58.200 0.272 0.000 0.957 303 S CB -0.204 63.121 63.200 0.208 0.000 0.773 303 S HN 0.518 nan 8.310 nan 0.000 0.507 304 Q N 1.444 121.283 119.800 0.065 0.000 2.425 304 Q HA 0.183 4.524 4.340 0.001 0.000 0.204 304 Q C 1.098 177.109 176.000 0.018 0.000 0.933 304 Q CA 0.483 56.302 55.803 0.027 0.000 0.939 304 Q CB 0.348 29.090 28.738 0.007 0.000 1.044 304 Q HN 0.777 nan 8.270 nan 0.000 0.513 305 S N -1.535 114.186 115.700 0.034 0.000 2.694 305 S HA 0.451 4.922 4.470 0.001 0.000 0.278 305 S C 0.976 175.578 174.600 0.003 0.000 1.152 305 S CA -0.345 57.866 58.200 0.019 0.000 1.010 305 S CB 1.235 64.454 63.200 0.033 0.000 1.104 305 S HN 0.139 nan 8.310 nan 0.000 0.547 306 G N -1.147 107.645 108.800 -0.012 0.000 3.284 306 G HA2 0.403 4.364 3.960 0.001 0.000 0.236 306 G HA3 0.403 4.364 3.960 0.001 0.000 0.236 306 G C 0.928 175.791 174.900 -0.062 0.000 1.158 306 G CA 0.078 45.147 45.100 -0.051 0.000 0.774 306 G HN 0.904 nan 8.290 nan 0.000 0.545 307 G N 0.831 109.638 108.800 0.013 0.000 2.408 307 G HA2 -0.173 3.788 3.960 0.001 0.000 0.217 307 G HA3 -0.173 3.788 3.960 0.001 0.000 0.217 307 G C 1.645 176.562 174.900 0.028 0.000 1.150 307 G CA 0.745 45.895 45.100 0.084 0.000 0.776 307 G HN 0.455 nan 8.290 nan 0.000 0.542 308 R N -0.219 120.200 120.500 -0.134 0.000 2.073 308 R HA -0.102 4.239 4.340 0.001 0.000 0.234 308 R C 2.566 178.695 176.300 -0.284 0.000 1.134 308 R CA 1.857 57.697 56.100 -0.434 0.000 0.952 308 R CB -0.252 29.362 30.300 -1.143 0.000 0.850 308 R HN 0.379 nan 8.270 nan 0.000 0.433 309 Q N 0.152 119.809 119.800 -0.239 0.000 2.167 309 Q HA -0.012 4.329 4.340 0.001 0.000 0.202 309 Q C 1.753 177.620 176.000 -0.222 0.000 0.970 309 Q CA 1.837 57.519 55.803 -0.200 0.000 0.855 309 Q CB -0.152 28.499 28.738 -0.145 0.000 0.911 309 Q HN 0.441 nan 8.270 nan 0.000 0.438 310 A N 0.216 122.871 122.820 -0.274 0.000 1.902 310 A HA -0.051 4.270 4.320 0.001 0.000 0.217 310 A C 2.266 179.634 177.584 -0.359 0.000 1.181 310 A CA 1.792 53.526 52.037 -0.506 0.000 0.623 310 A CB -1.108 17.333 19.000 -0.931 0.000 0.818 310 A HN 0.501 nan 8.150 nan 0.000 0.443 311 A N -0.672 122.103 122.820 -0.075 0.000 1.898 311 A HA 0.019 4.340 4.320 0.001 0.000 0.216 311 A C 2.099 179.647 177.584 -0.061 0.000 1.181 311 A CA 1.640 53.739 52.037 0.102 0.000 0.620 311 A CB -0.565 18.509 19.000 0.123 0.000 0.819 311 A HN 0.635 nan 8.150 nan 0.000 0.442 312 L N 0.166 121.268 121.223 -0.203 0.000 2.083 312 L HA -0.144 4.197 4.340 0.001 0.000 0.209 312 L C 1.443 177.955 176.870 -0.597 0.000 1.083 312 L CA 2.345 56.935 54.840 -0.416 0.000 0.752 312 L CB -0.682 41.117 42.059 -0.435 0.000 0.899 312 L HN 0.319 nan 8.230 nan 0.000 0.433 313 D N -0.702 119.499 120.400 -0.332 0.000 2.178 313 D HA -0.196 4.445 4.640 0.001 0.000 0.202 313 D C 2.058 178.314 176.300 -0.073 0.000 0.974 313 D CA 1.092 55.005 54.000 -0.146 0.000 0.841 313 D CB 0.139 40.895 40.800 -0.074 0.000 0.953 313 D HN 0.454 nan 8.370 nan 0.000 0.478 314 E N 0.536 120.705 120.200 -0.052 0.000 2.072 314 E HA -0.101 4.249 4.350 0.001 0.000 0.191 314 E C 2.032 178.697 176.600 0.109 0.000 0.985 314 E CA 0.511 56.941 56.400 0.050 0.000 0.801 314 E CB -0.138 29.685 29.700 0.205 0.000 0.750 314 E HN -0.026 nan 8.360 nan 0.000 0.452 315 V N 0.486 120.430 119.914 0.050 0.000 2.324 315 V HA -0.290 3.831 4.120 0.001 0.000 0.250 315 V C 1.982 178.153 176.094 0.128 0.000 1.060 315 V CA 2.016 64.358 62.300 0.070 0.000 1.042 315 V CB -0.748 31.018 31.823 -0.095 0.000 0.650 315 V HN 0.358 nan 8.190 nan 0.000 0.450 316 Y N 0.201 120.531 120.300 0.050 0.000 2.293 316 Y HA -0.133 4.418 4.550 0.002 0.000 0.291 316 Y C 2.612 178.511 175.900 -0.002 0.000 1.137 316 Y CA 1.374 59.487 58.100 0.022 0.000 1.202 316 Y CB -0.766 37.693 38.460 -0.002 0.000 0.990 316 Y HN 0.177 nan 8.280 nan 0.000 0.537 317 R N -0.843 119.719 120.500 0.103 0.000 2.075 317 R HA -0.194 4.146 4.340 0.001 0.000 0.232 317 R C 1.820 178.050 176.300 -0.116 0.000 1.126 317 R CA 1.543 57.608 56.100 -0.058 0.000 0.963 317 R CB -0.503 29.683 30.300 -0.190 0.000 0.858 317 R HN 0.252 nan 8.270 nan 0.000 0.435 318 Y N -0.190 120.135 120.300 0.041 0.000 2.293 318 Y HA -0.166 4.385 4.550 0.001 0.000 0.291 318 Y C 2.215 178.116 175.900 0.002 0.000 1.137 318 Y CA 1.327 59.427 58.100 -0.000 0.000 1.202 318 Y CB -0.234 38.204 38.460 -0.037 0.000 0.990 318 Y HN 0.133 nan 8.280 nan 0.000 0.537 319 M N 0.205 119.916 119.600 0.185 0.000 2.175 319 M HA -0.156 4.325 4.480 0.001 0.000 0.264 319 M C 1.333 177.703 176.300 0.116 0.000 1.063 319 M CA 1.646 57.032 55.300 0.144 0.000 1.119 319 M CB -0.374 32.333 32.600 0.179 0.000 1.377 319 M HN 0.014 nan 8.290 nan 0.000 0.415 320 D N 0.038 120.492 120.400 0.090 0.000 2.117 320 D HA -0.118 4.523 4.640 0.001 0.000 0.197 320 D C 2.071 178.409 176.300 0.064 0.000 0.987 320 D CA 1.579 55.614 54.000 0.058 0.000 0.829 320 D CB -0.351 40.465 40.800 0.027 0.000 0.961 320 D HN 0.432 nan 8.370 nan 0.000 0.460 321 I N 1.206 121.814 120.570 0.063 0.000 2.163 321 I HA -0.279 3.892 4.170 0.001 0.000 0.243 321 I C 2.484 178.673 176.117 0.119 0.000 1.085 321 I CA 1.114 62.461 61.300 0.079 0.000 1.347 321 I CB -0.215 37.839 38.000 0.090 0.000 1.044 321 I HN -0.073 nan 8.210 nan 0.000 0.408 322 A N 0.867 123.767 122.820 0.133 0.000 1.883 322 A HA -0.234 4.086 4.320 0.001 0.000 0.217 322 A C 2.091 179.854 177.584 0.299 0.000 1.186 322 A CA 2.029 54.201 52.037 0.225 0.000 0.624 322 A CB -0.702 18.365 19.000 0.112 0.000 0.822 322 A HN 0.417 nan 8.150 nan 0.000 0.444 323 N N 0.248 119.060 118.700 0.187 0.000 2.166 323 N HA -0.085 4.656 4.740 0.001 0.000 0.186 323 N C 1.833 177.396 175.510 0.088 0.000 1.019 323 N CA 1.448 54.574 53.050 0.128 0.000 0.856 323 N CB -0.506 38.035 38.487 0.090 0.000 0.993 323 N HN 0.476 nan 8.380 nan 0.000 0.426 324 A N 1.325 124.196 122.820 0.085 0.000 1.969 324 A HA -0.095 4.226 4.320 0.001 0.000 0.218 324 A C 2.016 179.640 177.584 0.066 0.000 1.169 324 A CA 1.074 53.147 52.037 0.061 0.000 0.635 324 A CB -0.135 18.896 19.000 0.052 0.000 0.810 324 A HN 0.140 nan 8.150 nan 0.000 0.445 325 E N 0.249 120.514 120.200 0.108 0.000 2.072 325 E HA -0.079 4.272 4.350 0.001 0.000 0.190 325 E C 2.013 178.624 176.600 0.019 0.000 0.982 325 E CA 0.761 57.223 56.400 0.102 0.000 0.803 325 E CB -0.455 29.366 29.700 0.202 0.000 0.755 325 E HN 0.670 nan 8.360 nan 0.000 0.453 326 L N 1.310 122.533 121.223 -0.000 0.000 2.191 326 L HA -0.170 4.171 4.340 0.001 0.000 0.212 326 L C 1.929 178.749 176.870 -0.083 0.000 1.103 326 L CA 0.814 55.579 54.840 -0.125 0.000 0.769 326 L CB -0.376 41.605 42.059 -0.130 0.000 0.908 326 L HN -0.018 nan 8.230 nan 0.000 0.438 327 D N 0.515 120.900 120.400 -0.025 0.000 2.221 327 D HA -0.165 4.476 4.640 0.001 0.000 0.204 327 D C 2.165 178.452 176.300 -0.022 0.000 0.982 327 D CA 1.082 55.074 54.000 -0.014 0.000 0.857 327 D CB -0.010 40.794 40.800 0.008 0.000 0.934 327 D HN 0.310 nan 8.370 nan 0.000 0.475 328 R N -0.595 119.888 120.500 -0.029 0.000 2.307 328 R HA 0.159 4.500 4.340 0.001 0.000 0.199 328 R C 0.481 176.750 176.300 -0.051 0.000 1.000 328 R CA 0.163 56.260 56.100 -0.006 0.000 1.023 328 R CB 0.299 30.612 30.300 0.021 0.000 0.908 328 R HN 0.142 nan 8.270 nan 0.000 0.473 329 L N 1.812 122.924 121.223 -0.184 0.000 2.334 329 L HA 0.435 4.776 4.340 0.001 0.000 0.272 329 L C -2.161 174.591 176.870 -0.197 0.000 1.020 329 L CA -2.680 51.918 54.840 -0.402 0.000 0.812 329 L CB 1.464 43.147 42.059 -0.628 0.000 1.264 329 L HN -0.189 nan 8.230 nan 0.000 0.439 330 P HA 0.052 nan 4.420 nan 0.000 0.271 330 P C -1.297 176.033 177.300 0.049 0.000 1.216 330 P CA -0.441 62.652 63.100 -0.012 0.000 0.776 330 P CB 0.496 32.207 31.700 0.018 0.000 0.881 331 D N 1.169 121.581 120.400 0.020 0.000 2.488 331 D HA 0.275 4.916 4.640 0.001 0.000 0.238 331 D C 0.670 176.973 176.300 0.005 0.000 1.138 331 D CA 0.872 54.881 54.000 0.015 0.000 0.873 331 D CB 0.048 40.851 40.800 0.004 0.000 1.183 331 D HN 0.476 nan 8.370 nan 0.000 0.458 332 S N -1.278 114.416 115.700 -0.009 0.000 2.633 332 S HA 0.211 4.682 4.470 0.001 0.000 0.271 332 S C 0.748 175.306 174.600 -0.069 0.000 1.112 332 S CA -0.289 57.875 58.200 -0.060 0.000 0.828 332 S CB 0.670 63.790 63.200 -0.134 0.000 1.086 332 S HN 0.361 nan 8.310 nan 0.000 0.461 333 T N -1.058 113.438 114.554 -0.097 0.000 2.915 333 T HA -0.027 4.324 4.350 0.001 0.000 0.269 333 T C 1.731 176.339 174.700 -0.153 0.000 1.071 333 T CA 1.491 63.534 62.100 -0.096 0.000 1.132 333 T CB -0.669 68.147 68.868 -0.086 0.000 0.878 333 T HN 0.607 nan 8.240 nan 0.000 0.479 334 V N 1.753 121.534 119.914 -0.222 0.000 2.379 334 V HA -0.073 4.048 4.120 0.001 0.000 0.245 334 V C 2.785 178.824 176.094 -0.092 0.000 1.044 334 V CA 1.850 63.985 62.300 -0.276 0.000 1.036 334 V CB -0.682 30.862 31.823 -0.465 0.000 0.664 334 V HN 0.513 nan 8.190 nan 0.000 0.453 335 K N 0.062 120.486 120.400 0.039 0.000 2.074 335 K HA -0.244 4.077 4.320 0.001 0.000 0.209 335 K C 2.106 178.701 176.600 -0.009 0.000 1.048 335 K CA 1.811 58.164 56.287 0.109 0.000 0.926 335 K CB -0.084 32.485 32.500 0.115 0.000 0.713 335 K HN 0.348 nan 8.250 nan 0.000 0.444 336 E N 0.069 120.258 120.200 -0.017 0.000 2.152 336 E HA -0.093 4.258 4.350 0.001 0.000 0.192 336 E C 1.878 178.485 176.600 0.013 0.000 0.983 336 E CA 1.000 57.401 56.400 0.001 0.000 0.818 336 E CB -0.166 29.538 29.700 0.007 0.000 0.758 336 E HN 0.455 nan 8.360 nan 0.000 0.467 337 A N 1.084 123.876 122.820 -0.047 0.000 1.902 337 A HA -0.120 4.201 4.320 0.001 0.000 0.217 337 A C 2.349 179.965 177.584 0.052 0.000 1.181 337 A CA 0.959 52.963 52.037 -0.056 0.000 0.623 337 A CB -0.634 18.117 19.000 -0.415 0.000 0.818 337 A HN 0.187 nan 8.150 nan 0.000 0.443 338 L N -1.197 120.041 121.223 0.025 0.000 2.046 338 L HA -0.169 4.172 4.340 0.001 0.000 0.208 338 L C 2.816 179.801 176.870 0.193 0.000 1.077 338 L CA 1.703 56.602 54.840 0.098 0.000 0.747 338 L CB -0.501 41.451 42.059 -0.179 0.000 0.896 338 L HN 0.427 nan 8.230 nan 0.000 0.432 339 R N 0.687 121.239 120.500 0.087 0.000 2.073 339 R HA -0.172 4.169 4.340 0.001 0.000 0.234 339 R C 1.979 178.409 176.300 0.217 0.000 1.134 339 R CA 2.056 58.254 56.100 0.163 0.000 0.952 339 R CB -0.288 30.064 30.300 0.087 0.000 0.850 339 R HN 0.508 nan 8.270 nan 0.000 0.433 340 N N 0.378 119.191 118.700 0.188 0.000 2.223 340 N HA -0.167 4.574 4.740 0.001 0.000 0.185 340 N C 1.817 177.497 175.510 0.283 0.000 1.016 340 N CA 1.200 54.379 53.050 0.215 0.000 0.863 340 N CB -0.136 38.459 38.487 0.180 0.000 0.983 340 N HN 0.217 nan 8.380 nan 0.000 0.429 341 L N -0.955 120.451 121.223 0.305 0.000 2.156 341 L HA 0.219 4.560 4.340 0.001 0.000 0.208 341 L C 2.184 179.285 176.870 0.385 0.000 1.095 341 L CA 1.146 56.200 54.840 0.357 0.000 0.770 341 L CB -0.623 41.682 42.059 0.410 0.000 0.914 341 L HN -0.084 nan 8.230 nan 0.000 0.439 342 A N 0.212 123.233 122.820 0.335 0.000 1.855 342 A HA -0.120 4.200 4.320 0.001 0.000 0.215 342 A C 2.330 180.054 177.584 0.234 0.000 1.191 342 A CA 2.225 54.400 52.037 0.231 0.000 0.613 342 A CB -1.311 17.808 19.000 0.198 0.000 0.829 342 A HN 0.499 nan 8.150 nan 0.000 0.442 343 T N -0.783 113.917 114.554 0.244 0.000 2.746 343 T HA -0.140 4.211 4.350 0.001 0.000 0.267 343 T C 1.612 176.444 174.700 0.221 0.000 1.039 343 T CA 1.622 63.847 62.100 0.207 0.000 1.142 343 T CB -0.407 68.574 68.868 0.189 0.000 0.866 343 T HN 0.461 nan 8.240 nan 0.000 0.444 344 F N 1.898 121.928 119.950 0.134 0.000 2.171 344 F HA -0.155 4.372 4.527 0.001 0.000 0.300 344 F C 2.391 178.256 175.800 0.108 0.000 1.090 344 F CA 1.292 59.362 58.000 0.116 0.000 1.293 344 F CB -0.606 38.465 39.000 0.118 0.000 1.013 344 F HN 0.068 nan 8.300 nan 0.000 0.486 345 T N -0.069 114.647 114.554 0.269 0.000 2.737 345 T HA -0.151 4.200 4.350 0.001 0.000 0.265 345 T C 2.159 176.888 174.700 0.047 0.000 1.038 345 T CA 1.602 63.798 62.100 0.162 0.000 1.144 345 T CB -0.685 68.369 68.868 0.311 0.000 0.866 345 T HN 0.122 nan 8.240 nan 0.000 0.434 346 V N 1.432 121.400 119.914 0.089 0.000 2.392 346 V HA -0.176 3.945 4.120 0.001 0.000 0.249 346 V C 2.383 178.498 176.094 0.035 0.000 1.059 346 V CA 1.581 63.930 62.300 0.082 0.000 1.051 346 V CB -0.519 31.402 31.823 0.163 0.000 0.658 346 V HN 0.433 nan 8.190 nan 0.000 0.455 347 K N -0.329 120.065 120.400 -0.010 0.000 2.360 347 K HA -0.108 4.213 4.320 0.001 0.000 0.201 347 K C 2.234 178.770 176.600 -0.107 0.000 1.046 347 K CA 0.826 57.085 56.287 -0.047 0.000 0.945 347 K CB -0.158 32.285 32.500 -0.095 0.000 0.750 347 K HN 0.442 nan 8.250 nan 0.000 0.464 348 R N -0.090 120.294 120.500 -0.193 0.000 2.193 348 R HA -0.100 4.241 4.340 0.001 0.000 0.229 348 R C 1.855 178.020 176.300 -0.225 0.000 1.110 348 R CA 1.515 57.503 56.100 -0.186 0.000 0.988 348 R CB 0.007 30.203 30.300 -0.173 0.000 0.871 348 R HN 0.191 nan 8.270 nan 0.000 0.458 349 V N -5.006 114.782 119.914 -0.211 0.000 3.497 349 V HA 0.371 4.492 4.120 0.001 0.000 0.272 349 V C 0.987 176.975 176.094 -0.176 0.000 1.474 349 V CA 0.116 62.193 62.300 -0.371 0.000 1.025 349 V CB 0.257 31.940 31.823 -0.234 0.000 0.820 349 V HN 0.131 nan 8.190 nan 0.000 0.437 350 G N 0.227 109.041 108.800 0.023 0.000 2.553 350 G HA2 0.316 4.277 3.960 0.001 0.000 0.278 350 G HA3 0.316 4.277 3.960 0.001 0.000 0.278 350 G C -0.383 174.651 174.900 0.223 0.000 1.349 350 G CA -0.409 44.796 45.100 0.175 0.000 1.037 350 G HN 0.400 nan 8.290 nan 0.000 0.508 351 E N -0.140 120.187 120.200 0.211 0.000 2.351 351 E HA 0.332 4.682 4.350 0.001 0.000 0.266 351 E C 1.093 177.736 176.600 0.071 0.000 1.031 351 E CA 0.848 57.325 56.400 0.129 0.000 0.911 351 E CB 0.062 29.812 29.700 0.084 0.000 0.986 351 E HN 0.941 nan 8.360 nan 0.000 0.446 352 G N 3.923 112.736 108.800 0.022 0.000 2.176 352 G HA2 -0.314 3.647 3.960 0.001 0.000 0.252 352 G HA3 -0.314 3.647 3.960 0.001 0.000 0.252 352 G C 0.113 174.968 174.900 -0.075 0.000 1.024 352 G CA 0.819 45.889 45.100 -0.050 0.000 0.755 352 G HN 0.939 nan 8.290 nan 0.000 0.507 353 H N 0.000 119.064 119.070 -0.010 0.000 2.539 353 H HA 0.000 4.557 4.556 0.001 0.000 0.296 353 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 353 H CB 0.000 29.743 29.762 -0.032 0.000 1.292 353 H HN 0.000 nan 8.280 nan 0.000 0.496