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 1bf3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTQVAIIGA GPSGLLLGQL LHKAGIDNVI LERQTPDYVL GKIRAGVLEQ DATA SEQUENCE GMVDLLREAG VDRRMARDGL VHEGVEIAFA GQRRRIDLKR LSGGKTVTVY DATA SEQUENCE GQTEVTRDLM EAREASGATT VYQAAEVRLH DLQGERPYVT FERDGERLRL DATA SEQUENCE DCDYIAGCDG FHGISRQSIP AERLKVFERV YPFGWLGLLA DTPPVSHELI DATA SEQUENCE YANHPRGFAL CSQRSATRSR YYVQVPLTEK VEDWSDERFW TELKARLPAE DATA SEQUENCE VAEKLVTGPS LEKSIAPLRS FVVEPMQHGR LFLAGDAAHI VPPTGAKGLN DATA SEQUENCE LAASDVSTLY RLLLKAYREG RGELLERYSA ICLRRIWKAE RFSWWMTSVL DATA SEQUENCE HRFPDTDAFS QRIQQTELEY YLGSEAGLAT IAENYVGLPY E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.064 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.653 32.600 0.089 0.000 1.302 2 K N 0.388 120.823 120.400 0.058 0.000 2.508 2 K HA 0.908 5.228 4.320 0.000 0.000 0.260 2 K C -1.681 174.953 176.600 0.058 0.000 0.949 2 K CA 0.002 56.325 56.287 0.059 0.000 0.834 2 K CB 2.943 35.467 32.500 0.040 0.000 1.365 2 K HN 0.943 nan 8.250 nan 0.000 0.437 3 T N 0.491 115.083 114.554 0.064 0.000 2.731 3 T HA 0.295 4.645 4.350 0.000 0.000 0.300 3 T C -0.317 174.423 174.700 0.066 0.000 1.283 3 T CA -0.301 61.832 62.100 0.055 0.000 1.005 3 T CB 1.369 70.271 68.868 0.055 0.000 1.420 3 T HN 0.604 nan 8.240 nan 0.000 0.503 4 Q N -0.209 119.622 119.800 0.052 0.000 2.063 4 Q HA 0.303 4.643 4.340 0.000 0.000 0.194 4 Q C -0.015 176.094 176.000 0.182 0.000 0.974 4 Q CA 0.745 56.604 55.803 0.093 0.000 0.827 4 Q CB 0.320 29.003 28.738 -0.092 0.000 0.902 4 Q HN 0.366 nan 8.270 nan 0.000 0.462 5 V N 1.243 121.237 119.914 0.134 0.000 2.384 5 V HA 0.515 4.636 4.120 0.000 0.000 0.287 5 V C -0.708 175.453 176.094 0.111 0.000 1.020 5 V CA -0.741 61.669 62.300 0.183 0.000 0.850 5 V CB 1.245 33.170 31.823 0.171 0.000 0.987 5 V HN 0.241 nan 8.190 nan 0.000 0.436 6 A N 6.665 129.554 122.820 0.115 0.000 2.289 6 A HA 0.828 5.148 4.320 0.000 0.000 0.298 6 A C -0.490 177.120 177.584 0.044 0.000 1.208 6 A CA -0.347 51.726 52.037 0.061 0.000 0.845 6 A CB 0.238 19.277 19.000 0.064 0.000 1.125 6 A HN 0.792 nan 8.150 nan 0.000 0.517 7 I N 4.024 124.593 120.570 -0.002 0.000 2.389 7 I HA 0.256 4.426 4.170 0.000 0.000 0.288 7 I C -0.747 175.336 176.117 -0.057 0.000 0.999 7 I CA -0.582 60.710 61.300 -0.014 0.000 1.129 7 I CB 1.507 39.496 38.000 -0.018 0.000 1.288 7 I HN 0.408 nan 8.210 nan 0.000 0.444 8 I N 5.476 126.019 120.570 -0.045 0.000 2.304 8 I HA 0.544 4.714 4.170 0.000 0.000 0.291 8 I C 0.685 176.766 176.117 -0.060 0.000 1.018 8 I CA -0.350 60.908 61.300 -0.071 0.000 1.260 8 I CB 0.156 38.123 38.000 -0.055 0.000 1.390 8 I HN 0.817 nan 8.210 nan 0.000 0.475 9 G N 4.717 113.467 108.800 -0.083 0.000 3.367 9 G HA2 0.170 4.130 3.960 0.000 0.000 0.686 9 G HA3 0.170 4.130 3.960 0.000 0.000 0.686 9 G C -0.241 174.626 174.900 -0.056 0.000 1.146 9 G CA -0.387 44.679 45.100 -0.057 0.000 0.913 9 G HN 0.972 nan 8.290 nan 0.000 0.554 10 A N 1.733 124.523 122.820 -0.049 0.000 2.833 10 A HA 0.768 5.088 4.320 0.000 0.000 0.293 10 A C 1.376 178.989 177.584 0.048 0.000 1.338 10 A CA 1.106 53.129 52.037 -0.023 0.000 0.959 10 A CB -0.228 18.730 19.000 -0.070 0.000 1.094 10 A HN 2.062 nan 8.150 nan 0.000 0.569 11 G N 0.069 108.892 108.800 0.039 0.000 2.510 11 G HA2 0.453 4.414 3.960 0.000 0.000 0.280 11 G HA3 0.453 4.414 3.960 0.000 0.000 0.280 11 G C -0.855 174.071 174.900 0.043 0.000 1.386 11 G CA -0.839 44.293 45.100 0.054 0.000 1.047 11 G HN 0.115 nan 8.290 nan 0.000 0.527 12 P HA -0.109 nan 4.420 nan 0.000 0.215 12 P C 1.928 179.250 177.300 0.036 0.000 1.153 12 P CA 1.579 64.703 63.100 0.041 0.000 0.853 12 P CB 0.080 31.807 31.700 0.044 0.000 0.788 13 S N 0.328 116.050 115.700 0.036 0.000 2.354 13 S HA -0.105 4.365 4.470 0.000 0.000 0.219 13 S C 2.383 176.998 174.600 0.025 0.000 1.035 13 S CA 1.780 60.002 58.200 0.036 0.000 1.037 13 S CB -1.542 61.679 63.200 0.037 0.000 0.956 13 S HN 0.320 nan 8.310 nan 0.000 0.428 14 G N 1.507 110.316 108.800 0.015 0.000 2.440 14 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 14 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 14 G C 1.374 176.271 174.900 -0.005 0.000 1.154 14 G CA 0.831 45.931 45.100 0.000 0.000 0.767 14 G HN 0.419 nan 8.290 nan 0.000 0.552 15 L N -0.512 120.712 121.223 0.001 0.000 2.056 15 L HA 0.004 4.344 4.340 0.000 0.000 0.207 15 L C 2.676 179.543 176.870 -0.005 0.000 1.078 15 L CA 0.410 55.250 54.840 -0.000 0.000 0.749 15 L CB -0.414 41.656 42.059 0.019 0.000 0.901 15 L HN 0.216 nan 8.230 nan 0.000 0.433 16 L N -0.191 121.033 121.223 0.002 0.000 2.017 16 L HA -0.198 4.142 4.340 0.000 0.000 0.208 16 L C 2.314 179.159 176.870 -0.041 0.000 1.073 16 L CA 1.622 56.455 54.840 -0.012 0.000 0.745 16 L CB -0.604 41.460 42.059 0.009 0.000 0.894 16 L HN 0.126 nan 8.230 nan 0.000 0.432 17 L N -0.120 121.093 121.223 -0.018 0.000 2.012 17 L HA -0.034 4.306 4.340 0.000 0.000 0.210 17 L C 2.340 179.198 176.870 -0.020 0.000 1.073 17 L CA 2.180 57.010 54.840 -0.016 0.000 0.748 17 L CB -1.483 40.587 42.059 0.019 0.000 0.891 17 L HN 0.310 nan 8.230 nan 0.000 0.431 18 G N -1.533 107.261 108.800 -0.011 0.000 2.442 18 G HA2 -0.343 3.617 3.960 0.000 0.000 0.219 18 G HA3 -0.343 3.617 3.960 0.000 0.000 0.219 18 G C 1.524 176.428 174.900 0.006 0.000 1.141 18 G CA 0.891 45.990 45.100 -0.001 0.000 0.763 18 G HN 0.467 nan 8.290 nan 0.000 0.554 19 Q N -0.024 119.763 119.800 -0.022 0.000 2.083 19 Q HA 0.146 4.486 4.340 0.000 0.000 0.198 19 Q C 2.551 178.526 176.000 -0.041 0.000 0.969 19 Q CA 0.879 56.673 55.803 -0.015 0.000 0.838 19 Q CB -0.379 28.341 28.738 -0.030 0.000 0.900 19 Q HN 0.499 nan 8.270 nan 0.000 0.436 20 L N -0.483 120.641 121.223 -0.165 0.000 2.017 20 L HA -0.181 4.159 4.340 0.000 0.000 0.208 20 L C 2.266 179.019 176.870 -0.194 0.000 1.073 20 L CA 0.993 55.596 54.840 -0.395 0.000 0.745 20 L CB -0.466 41.053 42.059 -0.901 0.000 0.894 20 L HN 0.264 nan 8.230 nan 0.000 0.432 21 L N -1.158 120.048 121.223 -0.027 0.000 2.046 21 L HA -0.267 4.073 4.340 0.000 0.000 0.208 21 L C 2.672 179.586 176.870 0.073 0.000 1.077 21 L CA 1.347 56.256 54.840 0.114 0.000 0.747 21 L CB -0.700 41.416 42.059 0.093 0.000 0.896 21 L HN 0.324 nan 8.230 nan 0.000 0.432 22 H N 0.586 119.647 119.070 -0.015 0.000 2.319 22 H HA -0.164 4.392 4.556 0.000 0.000 0.299 22 H C 2.234 177.559 175.328 -0.006 0.000 1.092 22 H CA 1.731 57.769 56.048 -0.016 0.000 1.302 22 H CB 0.169 29.919 29.762 -0.020 0.000 1.373 22 H HN 0.085 nan 8.280 nan 0.000 0.497 23 K N -0.400 120.026 120.400 0.043 0.000 2.147 23 K HA -0.032 4.288 4.320 0.000 0.000 0.205 23 K C 1.918 178.512 176.600 -0.010 0.000 1.049 23 K CA 0.891 57.180 56.287 0.003 0.000 0.936 23 K CB 0.036 32.549 32.500 0.022 0.000 0.722 23 K HN 0.361 nan 8.250 nan 0.000 0.446 24 A N 0.241 123.084 122.820 0.038 0.000 2.251 24 A HA 0.206 4.526 4.320 0.000 0.000 0.209 24 A C 1.282 178.855 177.584 -0.018 0.000 1.187 24 A CA 0.780 52.857 52.037 0.067 0.000 0.823 24 A CB -0.205 18.919 19.000 0.207 0.000 0.846 24 A HN 0.409 nan 8.150 nan 0.000 0.486 25 G N -0.896 107.844 108.800 -0.100 0.000 2.157 25 G HA2 -0.216 3.744 3.960 0.000 0.000 0.248 25 G HA3 -0.216 3.744 3.960 0.000 0.000 0.248 25 G C 0.050 174.861 174.900 -0.149 0.000 0.979 25 G CA 0.260 45.276 45.100 -0.141 0.000 0.650 25 G HN 0.491 nan 8.290 nan 0.000 0.529 26 I N 2.124 122.610 120.570 -0.141 0.000 2.307 26 I HA 0.253 4.423 4.170 0.000 0.000 0.289 26 I C -0.296 175.742 176.117 -0.131 0.000 1.021 26 I CA -0.906 60.264 61.300 -0.216 0.000 1.224 26 I CB 0.852 38.699 38.000 -0.256 0.000 1.376 26 I HN -0.032 nan 8.210 nan 0.000 0.470 27 D N 6.237 126.563 120.400 -0.124 0.000 2.414 27 D HA 0.145 4.785 4.640 0.000 0.000 0.242 27 D C -0.405 175.893 176.300 -0.003 0.000 1.129 27 D CA 0.384 54.371 54.000 -0.023 0.000 0.885 27 D CB 0.889 41.681 40.800 -0.013 0.000 1.198 27 D HN 0.647 nan 8.370 nan 0.000 0.437 28 N N -1.200 117.527 118.700 0.044 0.000 2.396 28 N HA 0.538 5.278 4.740 0.000 0.000 0.275 28 N C -1.718 173.804 175.510 0.020 0.000 1.218 28 N CA -0.929 52.142 53.050 0.035 0.000 0.812 28 N CB 1.494 40.004 38.487 0.038 0.000 1.592 28 N HN 0.053 nan 8.380 nan 0.000 0.480 29 V N 1.338 121.254 119.914 0.003 0.000 2.540 29 V HA 0.495 4.615 4.120 0.000 0.000 0.302 29 V C -0.407 175.643 176.094 -0.075 0.000 1.035 29 V CA -0.676 61.604 62.300 -0.033 0.000 0.873 29 V CB 1.425 33.234 31.823 -0.023 0.000 0.992 29 V HN 0.682 nan 8.190 nan 0.000 0.428 30 I N 5.217 125.714 120.570 -0.123 0.000 2.377 30 I HA 0.397 4.567 4.170 0.000 0.000 0.293 30 I C -1.125 174.835 176.117 -0.262 0.000 0.987 30 I CA -0.714 60.485 61.300 -0.167 0.000 1.185 30 I CB 1.762 39.659 38.000 -0.172 0.000 1.341 30 I HN 0.288 nan 8.210 nan 0.000 0.455 31 L N 6.191 127.251 121.223 -0.271 0.000 2.305 31 L HA 0.419 4.759 4.340 0.000 0.000 0.284 31 L C -0.266 176.432 176.870 -0.288 0.000 1.013 31 L CA -0.421 54.206 54.840 -0.354 0.000 0.819 31 L CB 1.171 42.985 42.059 -0.408 0.000 1.227 31 L HN 0.470 nan 8.230 nan 0.000 0.417 32 E N 2.566 122.572 120.200 -0.322 0.000 2.199 32 E HA 0.350 4.700 4.350 0.000 0.000 0.265 32 E C 0.688 177.218 176.600 -0.116 0.000 0.882 32 E CA -0.450 55.820 56.400 -0.218 0.000 0.759 32 E CB 1.362 30.883 29.700 -0.299 0.000 1.148 32 E HN 0.419 nan 8.360 nan 0.000 0.412 33 R N 2.855 123.307 120.500 -0.080 0.000 2.092 33 R HA -0.051 4.289 4.340 0.000 0.000 0.231 33 R C 0.297 176.561 176.300 -0.060 0.000 1.119 33 R CA 1.158 57.218 56.100 -0.066 0.000 0.970 33 R CB 0.250 30.501 30.300 -0.081 0.000 0.864 33 R HN 0.588 nan 8.270 nan 0.000 0.440 34 Q N 0.022 119.789 119.800 -0.055 0.000 2.298 34 Q HA 0.167 4.507 4.340 0.000 0.000 0.181 34 Q C 0.105 176.172 176.000 0.113 0.000 1.004 34 Q CA -0.042 55.708 55.803 -0.088 0.000 1.050 34 Q CB 0.797 29.372 28.738 -0.271 0.000 1.254 34 Q HN 0.191 nan 8.270 nan 0.000 0.531 35 T N -3.016 111.586 114.554 0.080 0.000 2.927 35 T HA 0.315 4.666 4.350 0.000 0.000 0.281 35 T C -2.055 172.601 174.700 -0.074 0.000 0.998 35 T CA -1.848 60.265 62.100 0.021 0.000 1.019 35 T CB 1.079 69.951 68.868 0.006 0.000 1.061 35 T HN 0.112 nan 8.240 nan 0.000 0.518 36 P HA -0.064 nan 4.420 nan 0.000 0.216 36 P C 0.587 177.816 177.300 -0.119 0.000 1.150 36 P CA 1.145 63.983 63.100 -0.437 0.000 0.837 36 P CB -0.088 31.261 31.700 -0.584 0.000 0.786 37 D N -2.115 118.238 120.400 -0.077 0.000 2.117 37 D HA -0.206 4.434 4.640 0.000 0.000 0.198 37 D C 1.822 178.142 176.300 0.033 0.000 0.982 37 D CA 0.894 54.882 54.000 -0.021 0.000 0.828 37 D CB -0.941 39.849 40.800 -0.017 0.000 0.967 37 D HN 0.166 nan 8.370 nan 0.000 0.464 38 Y N 1.453 121.733 120.300 -0.033 0.000 2.128 38 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 38 Y C 2.161 178.063 175.900 0.003 0.000 1.154 38 Y CA 1.121 59.217 58.100 -0.007 0.000 1.149 38 Y CB -0.405 38.060 38.460 0.009 0.000 0.976 38 Y HN -0.164 nan 8.280 nan 0.000 0.505 39 V N -0.294 119.778 119.914 0.263 0.000 2.332 39 V HA -0.291 3.829 4.120 0.000 0.000 0.248 39 V C 2.154 178.286 176.094 0.064 0.000 1.055 39 V CA 1.559 63.968 62.300 0.183 0.000 1.038 39 V CB -0.796 31.134 31.823 0.179 0.000 0.651 39 V HN 0.318 nan 8.190 nan 0.000 0.450 40 L N 1.091 122.330 121.223 0.026 0.000 2.551 40 L HA 0.093 4.433 4.340 0.000 0.000 0.228 40 L C 2.203 179.046 176.870 -0.046 0.000 1.153 40 L CA 1.624 56.456 54.840 -0.013 0.000 0.851 40 L CB -1.298 40.747 42.059 -0.023 0.000 0.959 40 L HN 0.339 nan 8.230 nan 0.000 0.451 41 G N -1.285 107.468 108.800 -0.078 0.000 2.712 41 G HA2 -0.095 3.865 3.960 0.000 0.000 0.212 41 G HA3 -0.095 3.865 3.960 0.000 0.000 0.212 41 G C 0.778 175.612 174.900 -0.109 0.000 1.142 41 G CA -0.232 44.796 45.100 -0.120 0.000 0.789 41 G HN 0.279 nan 8.290 nan 0.000 0.535 42 K N 0.930 121.282 120.400 -0.080 0.000 2.297 42 K HA 0.266 4.586 4.320 0.000 0.000 0.286 42 K C 0.727 177.307 176.600 -0.033 0.000 1.053 42 K CA -0.670 55.587 56.287 -0.050 0.000 0.940 42 K CB 1.684 34.177 32.500 -0.012 0.000 1.019 42 K HN -0.112 nan 8.250 nan 0.000 0.475 43 I N 2.354 122.907 120.570 -0.028 0.000 2.188 43 I HA -0.122 4.048 4.170 0.000 0.000 0.237 43 I C 1.467 177.590 176.117 0.010 0.000 1.073 43 I CA 1.070 62.357 61.300 -0.021 0.000 1.359 43 I CB -0.909 37.075 38.000 -0.027 0.000 1.083 43 I HN 0.787 nan 8.210 nan 0.000 0.412 44 R N -0.060 120.467 120.500 0.045 0.000 3.750 44 R HA -0.252 4.088 4.340 0.000 0.000 0.495 44 R C 0.735 177.090 176.300 0.091 0.000 0.241 44 R CA 1.204 57.346 56.100 0.069 0.000 1.551 44 R CB -2.043 28.280 30.300 0.038 0.000 0.956 44 R HN 0.427 nan 8.270 nan 0.000 0.584 45 A N 0.211 123.069 122.820 0.064 0.000 2.547 45 A HA 0.350 4.670 4.320 0.000 0.000 0.233 45 A C 1.301 178.920 177.584 0.059 0.000 1.067 45 A CA 0.989 53.068 52.037 0.069 0.000 0.763 45 A CB 0.095 19.124 19.000 0.049 0.000 1.007 45 A HN 0.769 nan 8.150 nan 0.000 0.506 46 G N -0.200 108.647 108.800 0.078 0.000 2.626 46 G HA2 0.402 4.362 3.960 0.000 0.000 0.193 46 G HA3 0.402 4.362 3.960 0.000 0.000 0.193 46 G C -0.224 174.707 174.900 0.052 0.000 1.195 46 G CA 0.449 45.581 45.100 0.053 0.000 0.864 46 G HN 0.750 nan 8.290 nan 0.000 0.790 47 V N 2.543 122.500 119.914 0.072 0.000 2.370 47 V HA 0.562 4.682 4.120 0.000 0.000 0.283 47 V C -0.464 175.658 176.094 0.047 0.000 1.023 47 V CA -0.546 61.791 62.300 0.061 0.000 0.857 47 V CB 1.455 33.342 31.823 0.106 0.000 0.985 47 V HN 0.138 nan 8.190 nan 0.000 0.443 48 L N 4.199 125.451 121.223 0.049 0.000 2.346 48 L HA 0.598 4.938 4.340 0.000 0.000 0.276 48 L C 0.244 177.135 176.870 0.035 0.000 1.006 48 L CA -0.613 54.258 54.840 0.052 0.000 0.817 48 L CB 2.084 44.191 42.059 0.081 0.000 1.272 48 L HN 0.582 nan 8.230 nan 0.000 0.421 49 E N 0.745 120.963 120.200 0.030 0.000 2.371 49 E HA 0.006 4.356 4.350 0.000 0.000 0.257 49 E C 0.179 176.795 176.600 0.026 0.000 1.134 49 E CA -0.373 56.042 56.400 0.024 0.000 0.919 49 E CB 1.102 30.825 29.700 0.038 0.000 1.025 49 E HN 0.421 nan 8.360 nan 0.000 0.438 50 Q N 1.233 121.038 119.800 0.008 0.000 2.124 50 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 50 Q C 1.807 177.771 176.000 -0.060 0.000 0.977 50 Q CA 2.139 57.931 55.803 -0.019 0.000 0.850 50 Q CB -0.590 28.132 28.738 -0.027 0.000 0.901 50 Q HN 0.770 nan 8.270 nan 0.000 0.429 51 G N 0.363 109.110 108.800 -0.089 0.000 2.422 51 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 51 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 51 G C 1.466 176.329 174.900 -0.062 0.000 1.146 51 G CA 1.015 45.959 45.100 -0.260 0.000 0.769 51 G HN 0.499 nan 8.290 nan 0.000 0.547 52 M N 0.265 119.912 119.600 0.077 0.000 2.200 52 M HA 0.073 4.553 4.480 0.000 0.000 0.265 52 M C 2.368 178.695 176.300 0.046 0.000 1.066 52 M CA 1.113 56.475 55.300 0.103 0.000 1.127 52 M CB -0.047 32.619 32.600 0.109 0.000 1.379 52 M HN -0.002 nan 8.290 nan 0.000 0.420 53 V N 1.116 121.041 119.914 0.019 0.000 2.343 53 V HA -0.283 3.837 4.120 0.000 0.000 0.247 53 V C 1.800 177.883 176.094 -0.019 0.000 1.051 53 V CA 2.198 64.497 62.300 -0.002 0.000 1.036 53 V CB -0.947 30.869 31.823 -0.011 0.000 0.654 53 V HN 0.498 nan 8.190 nan 0.000 0.451 54 D N -0.444 119.933 120.400 -0.038 0.000 2.183 54 D HA -0.100 4.540 4.640 0.000 0.000 0.203 54 D C 1.895 178.178 176.300 -0.028 0.000 0.969 54 D CA 0.796 54.767 54.000 -0.048 0.000 0.842 54 D CB -0.169 40.578 40.800 -0.087 0.000 0.957 54 D HN 0.312 nan 8.370 nan 0.000 0.484 55 L N 0.473 121.690 121.223 -0.009 0.000 2.141 55 L HA -0.018 4.322 4.340 0.000 0.000 0.209 55 L C 2.102 178.972 176.870 0.001 0.000 1.094 55 L CA 1.049 55.900 54.840 0.018 0.000 0.763 55 L CB -0.297 41.809 42.059 0.080 0.000 0.908 55 L HN -0.002 nan 8.230 nan 0.000 0.437 56 L N -1.109 120.118 121.223 0.007 0.000 2.141 56 L HA -0.170 4.170 4.340 0.000 0.000 0.209 56 L C 2.703 179.566 176.870 -0.011 0.000 1.094 56 L CA 1.102 55.944 54.840 0.003 0.000 0.763 56 L CB -0.408 41.660 42.059 0.016 0.000 0.908 56 L HN 0.270 nan 8.230 nan 0.000 0.437 57 R N 0.347 120.837 120.500 -0.016 0.000 2.075 57 R HA -0.202 4.138 4.340 0.000 0.000 0.232 57 R C 2.222 178.513 176.300 -0.014 0.000 1.126 57 R CA 1.557 57.646 56.100 -0.018 0.000 0.963 57 R CB -0.085 30.201 30.300 -0.022 0.000 0.858 57 R HN 0.320 nan 8.270 nan 0.000 0.435 58 E N -0.192 119.999 120.200 -0.014 0.000 2.110 58 E HA -0.158 4.192 4.350 0.000 0.000 0.193 58 E C 1.351 177.934 176.600 -0.029 0.000 0.988 58 E CA 1.126 57.520 56.400 -0.010 0.000 0.804 58 E CB -0.048 29.654 29.700 0.002 0.000 0.745 58 E HN 0.484 nan 8.360 nan 0.000 0.458 59 A N 0.110 122.901 122.820 -0.048 0.000 2.235 59 A HA 0.178 4.498 4.320 0.000 0.000 0.208 59 A C 1.543 179.113 177.584 -0.023 0.000 1.172 59 A CA 0.915 52.915 52.037 -0.061 0.000 0.786 59 A CB -0.500 18.457 19.000 -0.072 0.000 0.804 59 A HN 0.432 nan 8.150 nan 0.000 0.479 60 G N -1.647 107.145 108.800 -0.013 0.000 2.198 60 G HA2 -0.125 3.835 3.960 0.000 0.000 0.257 60 G HA3 -0.125 3.835 3.960 0.000 0.000 0.257 60 G C 0.278 175.178 174.900 -0.000 0.000 1.042 60 G CA 0.403 45.501 45.100 -0.003 0.000 0.791 60 G HN 1.374 nan 8.290 nan 0.000 0.502 61 V N 0.716 120.629 119.914 -0.002 0.000 2.562 61 V HA 0.472 4.592 4.120 0.000 0.000 0.274 61 V C 0.515 176.610 176.094 0.002 0.000 1.075 61 V CA 0.349 62.654 62.300 0.008 0.000 1.204 61 V CB 0.572 32.406 31.823 0.017 0.000 1.478 61 V HN 0.465 nan 8.190 nan 0.000 0.622 62 D N 0.451 120.840 120.400 -0.018 0.000 2.503 62 D HA 0.033 4.673 4.640 0.000 0.000 0.218 62 D C 1.459 177.716 176.300 -0.071 0.000 1.183 62 D CA -0.370 53.599 54.000 -0.051 0.000 0.827 62 D CB 0.187 40.957 40.800 -0.050 0.000 1.034 62 D HN 0.454 nan 8.370 nan 0.000 0.510 63 R N 1.451 121.927 120.500 -0.040 0.000 2.088 63 R HA -0.080 4.260 4.340 0.000 0.000 0.232 63 R C 2.280 178.547 176.300 -0.056 0.000 1.136 63 R CA 1.318 57.396 56.100 -0.037 0.000 0.926 63 R CB -0.065 30.228 30.300 -0.012 0.000 0.837 63 R HN 0.018 nan 8.270 nan 0.000 0.429 64 R N 0.098 120.575 120.500 -0.037 0.000 2.120 64 R HA -0.129 4.211 4.340 0.000 0.000 0.234 64 R C 2.427 178.615 176.300 -0.188 0.000 1.123 64 R CA 1.774 57.858 56.100 -0.026 0.000 0.975 64 R CB -0.172 30.174 30.300 0.076 0.000 0.866 64 R HN 0.371 nan 8.270 nan 0.000 0.446 65 M N -0.494 118.885 119.600 -0.368 0.000 2.156 65 M HA -0.073 4.407 4.480 0.000 0.000 0.264 65 M C 2.039 178.066 176.300 -0.457 0.000 1.067 65 M CA 1.915 56.709 55.300 -0.845 0.000 1.131 65 M CB -0.048 32.126 32.600 -0.710 0.000 1.368 65 M HN 0.213 nan 8.290 nan 0.000 0.416 66 A N 0.572 123.249 122.820 -0.239 0.000 1.972 66 A HA -0.197 4.124 4.320 0.000 0.000 0.219 66 A C 2.222 179.745 177.584 -0.103 0.000 1.169 66 A CA 1.808 53.762 52.037 -0.138 0.000 0.635 66 A CB -0.733 18.216 19.000 -0.085 0.000 0.810 66 A HN 0.657 nan 8.150 nan 0.000 0.446 67 R N -0.748 119.692 120.500 -0.099 0.000 2.066 67 R HA -0.074 4.266 4.340 0.000 0.000 0.224 67 R C 0.715 176.998 176.300 -0.028 0.000 1.122 67 R CA 1.541 57.613 56.100 -0.047 0.000 0.974 67 R CB -0.072 30.213 30.300 -0.025 0.000 0.871 67 R HN 0.374 nan 8.270 nan 0.000 0.435 68 D N -0.334 120.041 120.400 -0.041 0.000 2.367 68 D HA 0.087 4.727 4.640 0.000 0.000 0.207 68 D C 0.472 176.814 176.300 0.069 0.000 1.034 68 D CA 0.387 54.417 54.000 0.051 0.000 0.861 68 D CB 0.249 41.156 40.800 0.178 0.000 0.943 68 D HN 0.294 nan 8.370 nan 0.000 0.515 69 G N 0.588 109.333 108.800 -0.092 0.000 2.544 69 G HA2 0.409 4.369 3.960 0.000 0.000 0.242 69 G HA3 0.409 4.369 3.960 0.000 0.000 0.242 69 G C -0.272 174.659 174.900 0.053 0.000 1.247 69 G CA -0.339 44.747 45.100 -0.023 0.000 0.840 69 G HN 0.094 nan 8.290 nan 0.000 0.578 70 L N 1.619 122.904 121.223 0.103 0.000 2.305 70 L HA 0.306 4.646 4.340 0.000 0.000 0.284 70 L C -0.185 176.802 176.870 0.195 0.000 1.013 70 L CA -0.971 53.967 54.840 0.163 0.000 0.819 70 L CB 1.951 44.155 42.059 0.242 0.000 1.227 70 L HN 0.146 nan 8.230 nan 0.000 0.417 71 V N 2.951 122.985 119.914 0.200 0.000 2.461 71 V HA 0.204 4.324 4.120 0.000 0.000 0.275 71 V C 0.054 176.348 176.094 0.332 0.000 1.047 71 V CA -0.267 62.150 62.300 0.194 0.000 0.955 71 V CB 0.509 32.398 31.823 0.110 0.000 0.988 71 V HN 0.614 nan 8.190 nan 0.000 0.471 72 H N 3.693 122.805 119.070 0.070 0.000 2.466 72 H HA 0.354 4.910 4.556 0.000 0.000 0.338 72 H C 0.106 175.474 175.328 0.067 0.000 1.091 72 H CA -0.585 55.499 56.048 0.061 0.000 1.207 72 H CB 2.237 32.040 29.762 0.069 0.000 1.466 72 H HN 0.693 nan 8.280 nan 0.000 0.493 73 E N 2.098 122.370 120.200 0.121 0.000 2.476 73 E HA 0.179 4.529 4.350 0.000 0.000 0.199 73 E C 0.608 177.249 176.600 0.069 0.000 1.021 73 E CA -0.276 56.178 56.400 0.090 0.000 0.907 73 E CB 1.252 30.990 29.700 0.064 0.000 0.974 73 E HN 0.695 nan 8.360 nan 0.000 0.489 74 G N 0.646 109.474 108.800 0.047 0.000 2.660 74 G HA2 0.497 4.457 3.960 0.000 0.000 0.290 74 G HA3 0.497 4.457 3.960 0.000 0.000 0.290 74 G C -1.126 173.775 174.900 0.001 0.000 1.432 74 G CA -0.510 44.600 45.100 0.017 0.000 0.807 74 G HN 0.037 nan 8.290 nan 0.000 0.485 75 V N -2.536 117.366 119.914 -0.020 0.000 3.159 75 V HA 0.913 5.033 4.120 0.000 0.000 0.308 75 V C -0.777 175.329 176.094 0.021 0.000 1.190 75 V CA -1.060 61.240 62.300 0.001 0.000 1.037 75 V CB 1.885 33.663 31.823 -0.074 0.000 1.060 75 V HN 1.007 nan 8.190 nan 0.000 0.437 76 E N 1.085 121.332 120.200 0.078 0.000 2.288 76 E HA 0.653 5.003 4.350 0.000 0.000 0.268 76 E C -1.869 174.822 176.600 0.151 0.000 0.885 76 E CA -0.914 55.539 56.400 0.089 0.000 0.767 76 E CB 2.241 31.979 29.700 0.064 0.000 1.220 76 E HN 0.714 nan 8.360 nan 0.000 0.427 77 I N 2.624 123.280 120.570 0.143 0.000 2.418 77 I HA 0.452 4.622 4.170 0.000 0.000 0.287 77 I C -0.464 175.783 176.117 0.217 0.000 1.008 77 I CA -0.632 60.775 61.300 0.178 0.000 1.104 77 I CB 1.097 39.178 38.000 0.135 0.000 1.264 77 I HN 0.556 nan 8.210 nan 0.000 0.438 78 A N 7.624 130.559 122.820 0.191 0.000 2.318 78 A HA 0.910 5.231 4.320 0.000 0.000 0.324 78 A C -0.968 176.764 177.584 0.246 0.000 1.170 78 A CA -0.329 51.802 52.037 0.157 0.000 0.810 78 A CB 0.927 19.963 19.000 0.061 0.000 1.198 78 A HN 0.614 nan 8.150 nan 0.000 0.484 79 F N -0.595 119.359 119.950 0.008 0.000 2.678 79 F HA 0.636 5.163 4.527 0.000 0.000 0.308 79 F C 0.342 176.137 175.800 -0.010 0.000 1.118 79 F CA -0.586 57.410 58.000 -0.005 0.000 0.959 79 F CB 1.173 40.169 39.000 -0.007 0.000 1.305 79 F HN 1.673 nan 8.300 nan 0.000 0.443 80 A N 1.530 124.263 122.820 -0.146 0.000 2.550 80 A HA 0.247 4.567 4.320 0.000 0.000 0.298 80 A C 1.722 179.129 177.584 -0.294 0.000 1.485 80 A CA 1.728 53.631 52.037 -0.224 0.000 0.780 80 A CB -2.274 16.623 19.000 -0.172 0.000 1.045 80 A HN 3.022 nan 8.150 nan 0.000 0.423 81 G N -2.255 106.418 108.800 -0.212 0.000 2.198 81 G HA2 -0.178 3.782 3.960 0.000 0.000 0.260 81 G HA3 -0.178 3.782 3.960 0.000 0.000 0.260 81 G C -0.144 174.627 174.900 -0.215 0.000 1.025 81 G CA 1.101 46.101 45.100 -0.167 0.000 0.769 81 G HN 1.446 nan 8.290 nan 0.000 0.507 82 Q N -1.459 118.144 119.800 -0.328 0.000 2.451 82 Q HA 0.777 5.117 4.340 0.000 0.000 0.281 82 Q C -0.075 175.826 176.000 -0.165 0.000 1.099 82 Q CA -0.940 54.686 55.803 -0.294 0.000 0.806 82 Q CB 1.825 30.257 28.738 -0.510 0.000 1.419 82 Q HN 0.327 nan 8.270 nan 0.000 0.427 83 R N 1.254 121.719 120.500 -0.060 0.000 2.507 83 R HA 0.437 4.777 4.340 0.000 0.000 0.298 83 R C -1.064 175.269 176.300 0.056 0.000 1.087 83 R CA -0.850 55.262 56.100 0.020 0.000 0.917 83 R CB 1.245 31.553 30.300 0.013 0.000 1.173 83 R HN 0.264 nan 8.270 nan 0.000 0.472 84 R N 2.363 122.934 120.500 0.118 0.000 2.346 84 R HA 0.371 4.711 4.340 0.000 0.000 0.311 84 R C -0.129 176.228 176.300 0.095 0.000 0.983 84 R CA -0.814 55.358 56.100 0.120 0.000 0.880 84 R CB 1.747 32.162 30.300 0.192 0.000 1.100 84 R HN 0.476 nan 8.270 nan 0.000 0.453 85 R N 2.846 123.387 120.500 0.068 0.000 2.407 85 R HA 0.452 4.792 4.340 0.000 0.000 0.303 85 R C -0.544 175.782 176.300 0.042 0.000 0.981 85 R CA -0.504 55.627 56.100 0.051 0.000 0.905 85 R CB 0.803 31.131 30.300 0.046 0.000 1.099 85 R HN 0.572 nan 8.270 nan 0.000 0.459 86 I N 3.484 124.069 120.570 0.026 0.000 2.330 86 I HA 0.112 4.282 4.170 0.000 0.000 0.289 86 I C -0.304 175.822 176.117 0.015 0.000 1.001 86 I CA -0.566 60.745 61.300 0.018 0.000 1.193 86 I CB 1.599 39.598 38.000 -0.001 0.000 1.345 86 I HN 0.514 nan 8.210 nan 0.000 0.461 87 D N 7.350 127.764 120.400 0.024 0.000 2.435 87 D HA 0.144 4.784 4.640 0.000 0.000 0.230 87 D C 1.031 177.351 176.300 0.033 0.000 1.215 87 D CA 0.085 54.102 54.000 0.029 0.000 0.947 87 D CB 0.809 41.626 40.800 0.029 0.000 1.048 87 D HN 0.474 nan 8.370 nan 0.000 0.512 88 L N 3.218 124.466 121.223 0.042 0.000 2.012 88 L HA -0.212 4.128 4.340 0.000 0.000 0.210 88 L C 2.402 179.306 176.870 0.056 0.000 1.073 88 L CA 1.150 56.027 54.840 0.062 0.000 0.748 88 L CB -0.399 41.723 42.059 0.106 0.000 0.891 88 L HN 0.298 nan 8.230 nan 0.000 0.431 89 K N 0.621 121.054 120.400 0.056 0.000 2.020 89 K HA -0.252 4.068 4.320 0.000 0.000 0.212 89 K C 2.300 178.920 176.600 0.033 0.000 1.050 89 K CA 1.765 58.080 56.287 0.046 0.000 0.929 89 K CB -0.218 32.310 32.500 0.046 0.000 0.714 89 K HN 0.072 nan 8.250 nan 0.000 0.443 90 R N -0.042 120.476 120.500 0.029 0.000 2.073 90 R HA -0.003 4.337 4.340 0.000 0.000 0.229 90 R C 2.169 178.479 176.300 0.018 0.000 1.120 90 R CA 1.450 57.563 56.100 0.022 0.000 0.967 90 R CB -0.198 30.114 30.300 0.021 0.000 0.862 90 R HN 0.261 nan 8.270 nan 0.000 0.436 91 L N 0.697 121.932 121.223 0.020 0.000 2.395 91 L HA -0.003 4.337 4.340 0.000 0.000 0.218 91 L C 2.036 178.913 176.870 0.012 0.000 1.130 91 L CA 0.987 55.836 54.840 0.015 0.000 0.826 91 L CB 0.072 42.140 42.059 0.015 0.000 0.941 91 L HN 0.297 nan 8.230 nan 0.000 0.451 92 S N -1.266 114.445 115.700 0.017 0.000 2.540 92 S HA 0.256 4.726 4.470 0.000 0.000 0.218 92 S C 1.283 175.888 174.600 0.009 0.000 0.977 92 S CA 0.278 58.485 58.200 0.012 0.000 0.918 92 S CB 0.711 63.924 63.200 0.023 0.000 0.806 92 S HN 0.420 nan 8.310 nan 0.000 0.496 93 G N 0.173 108.979 108.800 0.011 0.000 2.164 93 G HA2 0.244 4.204 3.960 0.000 0.000 0.212 93 G HA3 0.244 4.204 3.960 0.000 0.000 0.212 93 G C 0.975 175.881 174.900 0.010 0.000 1.031 93 G CA 0.183 45.287 45.100 0.008 0.000 0.730 93 G HN 1.787 nan 8.290 nan 0.000 0.501 94 G N -1.381 107.429 108.800 0.016 0.000 2.194 94 G HA2 -0.213 3.748 3.960 0.000 0.000 0.236 94 G HA3 -0.213 3.748 3.960 0.000 0.000 0.236 94 G C 0.460 175.373 174.900 0.023 0.000 0.987 94 G CA 0.888 45.999 45.100 0.018 0.000 0.635 94 G HN 1.005 nan 8.290 nan 0.000 0.520 95 K N 1.052 121.466 120.400 0.024 0.000 2.126 95 K HA 0.610 4.930 4.320 0.000 0.000 0.257 95 K C 0.654 177.286 176.600 0.054 0.000 1.007 95 K CA 0.495 56.799 56.287 0.030 0.000 0.928 95 K CB 0.985 33.498 32.500 0.022 0.000 1.013 95 K HN 0.430 nan 8.250 nan 0.000 0.473 96 T N -2.942 111.650 114.554 0.063 0.000 2.778 96 T HA 0.591 4.941 4.350 0.000 0.000 0.293 96 T C -0.448 174.314 174.700 0.105 0.000 1.144 96 T CA -1.005 61.154 62.100 0.098 0.000 1.010 96 T CB 1.039 69.963 68.868 0.093 0.000 1.325 96 T HN 0.380 nan 8.240 nan 0.000 0.515 97 V N -1.944 118.056 119.914 0.143 0.000 3.019 97 V HA 0.925 5.045 4.120 0.000 0.000 0.317 97 V C -0.573 175.573 176.094 0.086 0.000 1.094 97 V CA -0.742 61.628 62.300 0.116 0.000 1.000 97 V CB 1.610 33.533 31.823 0.165 0.000 1.060 97 V HN 1.112 nan 8.190 nan 0.000 0.443 98 T N 1.781 116.363 114.554 0.046 0.000 2.824 98 T HA 0.589 4.939 4.350 0.000 0.000 0.282 98 T C -0.589 174.110 174.700 -0.002 0.000 0.993 98 T CA -0.318 61.797 62.100 0.025 0.000 0.967 98 T CB 1.568 70.456 68.868 0.032 0.000 0.960 98 T HN 0.694 nan 8.240 nan 0.000 0.441 99 V N 4.774 124.645 119.914 -0.071 0.000 2.364 99 V HA 0.489 4.609 4.120 0.000 0.000 0.272 99 V C -1.135 175.035 176.094 0.128 0.000 1.036 99 V CA -0.390 61.872 62.300 -0.064 0.000 0.880 99 V CB 0.273 31.936 31.823 -0.267 0.000 0.991 99 V HN 0.830 nan 8.190 nan 0.000 0.460 100 Y N 3.773 124.058 120.300 -0.026 0.000 2.299 100 Y HA 0.551 5.101 4.550 0.000 0.000 0.318 100 Y C 0.406 176.309 175.900 0.004 0.000 1.205 100 Y CA -0.796 57.302 58.100 -0.004 0.000 1.106 100 Y CB 1.255 39.717 38.460 0.003 0.000 1.246 100 Y HN 0.715 nan 8.280 nan 0.000 0.415 101 G N 4.004 112.619 108.800 -0.308 0.000 2.391 101 G HA2 0.016 3.976 3.960 0.000 0.000 0.234 101 G HA3 0.016 3.976 3.960 0.000 0.000 0.234 101 G C 0.611 175.359 174.900 -0.253 0.000 1.284 101 G CA 0.147 45.103 45.100 -0.239 0.000 0.873 101 G HN 0.907 nan 8.290 nan 0.000 0.549 102 Q N 0.841 120.576 119.800 -0.107 0.000 2.170 102 Q HA -0.144 4.196 4.340 0.000 0.000 0.203 102 Q C 2.397 178.348 176.000 -0.082 0.000 0.976 102 Q CA 1.906 57.673 55.803 -0.060 0.000 0.858 102 Q CB -0.148 28.585 28.738 -0.009 0.000 0.907 102 Q HN 0.664 nan 8.270 nan 0.000 0.433 103 T N 0.655 115.146 114.554 -0.105 0.000 2.746 103 T HA -0.152 4.198 4.350 0.000 0.000 0.267 103 T C 1.330 175.956 174.700 -0.124 0.000 1.039 103 T CA 1.565 63.610 62.100 -0.093 0.000 1.142 103 T CB -0.136 68.677 68.868 -0.091 0.000 0.866 103 T HN 0.332 nan 8.240 nan 0.000 0.444 104 E N 0.633 120.682 120.200 -0.252 0.000 2.047 104 E HA -0.035 4.315 4.350 0.000 0.000 0.191 104 E C 2.385 178.906 176.600 -0.133 0.000 0.987 104 E CA 0.502 56.717 56.400 -0.308 0.000 0.799 104 E CB -0.721 28.463 29.700 -0.859 0.000 0.752 104 E HN 0.223 nan 8.360 nan 0.000 0.449 105 V N 0.792 120.633 119.914 -0.121 0.000 2.287 105 V HA -0.305 3.815 4.120 0.000 0.000 0.248 105 V C 2.137 178.264 176.094 0.055 0.000 1.053 105 V CA 2.283 64.632 62.300 0.083 0.000 1.027 105 V CB -0.867 31.008 31.823 0.087 0.000 0.646 105 V HN 0.348 nan 8.190 nan 0.000 0.447 106 T N -0.487 114.076 114.554 0.016 0.000 2.708 106 T HA -0.217 4.133 4.350 0.000 0.000 0.266 106 T C 2.049 176.768 174.700 0.032 0.000 1.037 106 T CA 1.689 63.806 62.100 0.029 0.000 1.146 106 T CB -0.279 68.603 68.868 0.024 0.000 0.865 106 T HN 0.392 nan 8.240 nan 0.000 0.435 107 R N 0.940 121.449 120.500 0.014 0.000 2.081 107 R HA -0.149 4.191 4.340 0.000 0.000 0.235 107 R C 1.778 178.100 176.300 0.036 0.000 1.131 107 R CA 1.854 57.964 56.100 0.017 0.000 0.960 107 R CB -0.314 29.985 30.300 -0.001 0.000 0.856 107 R HN 0.289 nan 8.270 nan 0.000 0.436 108 D N 0.679 121.114 120.400 0.059 0.000 2.097 108 D HA -0.162 4.478 4.640 0.000 0.000 0.195 108 D C 2.027 178.358 176.300 0.052 0.000 0.989 108 D CA 1.108 55.151 54.000 0.072 0.000 0.827 108 D CB -0.231 40.641 40.800 0.120 0.000 0.966 108 D HN 0.258 nan 8.370 nan 0.000 0.456 109 L N -0.118 121.136 121.223 0.051 0.000 2.056 109 L HA -0.118 4.222 4.340 0.000 0.000 0.207 109 L C 2.582 179.471 176.870 0.032 0.000 1.078 109 L CA 0.831 55.692 54.840 0.036 0.000 0.749 109 L CB -0.273 41.808 42.059 0.036 0.000 0.901 109 L HN 0.014 nan 8.230 nan 0.000 0.433 110 M N -0.796 118.830 119.600 0.044 0.000 2.108 110 M HA -0.238 4.242 4.480 0.000 0.000 0.261 110 M C 2.142 178.463 176.300 0.036 0.000 1.066 110 M CA 1.770 57.103 55.300 0.055 0.000 1.107 110 M CB -0.330 32.308 32.600 0.063 0.000 1.356 110 M HN 0.212 nan 8.290 nan 0.000 0.406 111 E N 0.049 120.265 120.200 0.027 0.000 2.106 111 E HA -0.128 4.222 4.350 0.000 0.000 0.192 111 E C 2.101 178.707 176.600 0.011 0.000 0.984 111 E CA 1.110 57.521 56.400 0.018 0.000 0.806 111 E CB -0.132 29.580 29.700 0.020 0.000 0.750 111 E HN 0.516 nan 8.360 nan 0.000 0.458 112 A N 1.540 124.367 122.820 0.011 0.000 1.930 112 A HA -0.187 4.134 4.320 0.000 0.000 0.217 112 A C 2.102 179.671 177.584 -0.025 0.000 1.175 112 A CA 1.363 53.400 52.037 0.000 0.000 0.627 112 A CB -0.372 18.631 19.000 0.005 0.000 0.815 112 A HN 0.052 nan 8.150 nan 0.000 0.443 113 R N -0.324 120.158 120.500 -0.030 0.000 2.075 113 R HA -0.176 4.164 4.340 0.000 0.000 0.232 113 R C 2.198 178.459 176.300 -0.065 0.000 1.126 113 R CA 1.749 57.806 56.100 -0.072 0.000 0.963 113 R CB -0.232 30.039 30.300 -0.047 0.000 0.858 113 R HN 0.602 nan 8.270 nan 0.000 0.435 114 E N 0.496 120.686 120.200 -0.016 0.000 2.070 114 E HA -0.209 4.141 4.350 0.000 0.000 0.197 114 E C 1.663 178.254 176.600 -0.015 0.000 1.004 114 E CA 2.022 58.420 56.400 -0.003 0.000 0.805 114 E CB -0.304 29.404 29.700 0.014 0.000 0.744 114 E HN 0.409 nan 8.360 nan 0.000 0.451 115 A N 0.423 123.234 122.820 -0.014 0.000 1.902 115 A HA -0.187 4.133 4.320 0.000 0.000 0.217 115 A C 2.445 180.021 177.584 -0.015 0.000 1.181 115 A CA 2.326 54.358 52.037 -0.007 0.000 0.623 115 A CB -1.103 17.898 19.000 0.001 0.000 0.818 115 A HN 0.479 nan 8.150 nan 0.000 0.443 116 S N -1.597 114.075 115.700 -0.048 0.000 2.447 116 S HA 0.247 4.717 4.470 0.000 0.000 0.233 116 S C 1.624 176.180 174.600 -0.075 0.000 1.006 116 S CA 1.410 59.571 58.200 -0.066 0.000 0.957 116 S CB -0.605 62.463 63.200 -0.220 0.000 0.773 116 S HN 2.029 nan 8.310 nan 0.000 0.507 117 G N 0.708 109.458 108.800 -0.083 0.000 2.176 117 G HA2 -0.101 3.859 3.960 0.000 0.000 0.253 117 G HA3 -0.101 3.859 3.960 0.000 0.000 0.253 117 G C 0.274 175.129 174.900 -0.074 0.000 0.979 117 G CA 0.100 45.174 45.100 -0.045 0.000 0.641 117 G HN 1.346 nan 8.290 nan 0.000 0.530 118 A N 0.230 122.924 122.820 -0.211 0.000 2.425 118 A HA 0.608 4.929 4.320 0.000 0.000 0.242 118 A C 0.910 178.444 177.584 -0.082 0.000 1.077 118 A CA 1.157 53.085 52.037 -0.183 0.000 0.781 118 A CB 0.216 18.992 19.000 -0.373 0.000 1.020 118 A HN 0.894 nan 8.150 nan 0.000 0.494 119 T N 2.458 116.988 114.554 -0.040 0.000 2.834 119 T HA 0.439 4.789 4.350 0.000 0.000 0.298 119 T C -0.008 174.650 174.700 -0.070 0.000 0.966 119 T CA 0.544 62.625 62.100 -0.032 0.000 1.141 119 T CB 0.123 68.986 68.868 -0.008 0.000 0.905 119 T HN 0.619 nan 8.240 nan 0.000 0.535 120 T N 2.962 117.468 114.554 -0.079 0.000 2.937 120 T HA 0.418 4.768 4.350 0.000 0.000 0.297 120 T C -0.482 174.104 174.700 -0.189 0.000 0.991 120 T CA -0.590 61.402 62.100 -0.180 0.000 0.990 120 T CB 1.292 70.056 68.868 -0.173 0.000 0.991 120 T HN 0.331 nan 8.240 nan 0.000 0.440 121 V N 4.513 124.257 119.914 -0.283 0.000 2.293 121 V HA 0.379 4.499 4.120 0.000 0.000 0.275 121 V C -0.737 175.182 176.094 -0.293 0.000 1.021 121 V CA -0.901 61.280 62.300 -0.199 0.000 0.815 121 V CB -0.165 31.546 31.823 -0.188 0.000 1.025 121 V HN 0.783 nan 8.190 nan 0.000 0.448 122 Y N 2.327 122.606 120.300 -0.035 0.000 2.298 122 Y HA 0.252 4.802 4.550 0.000 0.000 0.329 122 Y C 1.335 177.224 175.900 -0.020 0.000 1.293 122 Y CA -0.114 57.967 58.100 -0.031 0.000 1.388 122 Y CB 0.466 38.918 38.460 -0.013 0.000 1.309 122 Y HN 0.652 nan 8.280 nan 0.000 0.544 123 Q N -0.680 119.207 119.800 0.145 0.000 2.457 123 Q HA -0.231 4.109 4.340 0.000 0.000 0.283 123 Q C -0.650 175.385 176.000 0.058 0.000 1.234 123 Q CA 0.359 56.207 55.803 0.075 0.000 0.877 123 Q CB -1.392 27.396 28.738 0.083 0.000 1.250 123 Q HN 0.619 nan 8.270 nan 0.000 0.481 124 A N 0.251 123.074 122.820 0.005 0.000 2.437 124 A HA 0.646 4.966 4.320 0.000 0.000 0.303 124 A C 0.515 178.127 177.584 0.047 0.000 1.324 124 A CA 0.430 52.477 52.037 0.018 0.000 0.983 124 A CB 0.342 19.199 19.000 -0.238 0.000 1.142 124 A HN 0.500 nan 8.150 nan 0.000 0.541 125 A N 2.678 125.566 122.820 0.112 0.000 2.264 125 A HA 0.629 4.949 4.320 0.000 0.000 0.304 125 A C 0.558 178.203 177.584 0.102 0.000 1.100 125 A CA -0.454 51.628 52.037 0.074 0.000 0.839 125 A CB 0.046 19.081 19.000 0.058 0.000 1.121 125 A HN 0.969 nan 8.150 nan 0.000 0.496 126 E N -0.814 119.420 120.200 0.057 0.000 2.238 126 E HA -0.145 4.205 4.350 0.000 0.000 0.219 126 E C -0.288 176.362 176.600 0.085 0.000 1.275 126 E CA 0.787 57.221 56.400 0.056 0.000 0.714 126 E CB -2.410 27.323 29.700 0.055 0.000 1.154 126 E HN 0.426 nan 8.360 nan 0.000 0.363 127 V N 1.481 121.436 119.914 0.068 0.000 2.599 127 V HA 0.037 4.158 4.120 0.000 0.000 0.300 127 V C 1.027 177.128 176.094 0.012 0.000 1.034 127 V CA 0.612 62.955 62.300 0.071 0.000 1.115 127 V CB 0.692 32.515 31.823 -0.000 0.000 0.934 127 V HN 0.162 nan 8.190 nan 0.000 0.485 128 R N 4.848 125.351 120.500 0.005 0.000 2.673 128 R HA 0.605 4.945 4.340 0.000 0.000 0.281 128 R C -1.200 174.878 176.300 -0.371 0.000 0.991 128 R CA -0.727 55.272 56.100 -0.167 0.000 0.896 128 R CB 2.055 32.281 30.300 -0.124 0.000 1.201 128 R HN 0.559 nan 8.270 nan 0.000 0.457 129 L N 3.469 124.397 121.223 -0.492 0.000 2.322 129 L HA 0.567 4.907 4.340 0.000 0.000 0.279 129 L C 0.067 176.469 176.870 -0.780 0.000 1.036 129 L CA -0.755 53.805 54.840 -0.466 0.000 0.807 129 L CB 1.269 43.193 42.059 -0.225 0.000 1.226 129 L HN 0.394 nan 8.230 nan 0.000 0.433 130 H N 1.670 120.507 119.070 -0.389 0.000 2.768 130 H HA 0.191 4.747 4.556 0.000 0.000 0.371 130 H C -0.886 174.221 175.328 -0.368 0.000 1.151 130 H CA -0.746 54.990 56.048 -0.520 0.000 1.165 130 H CB 2.173 31.219 29.762 -1.193 0.000 1.722 130 H HN 0.615 nan 8.280 nan 0.000 0.543 131 D N 1.801 122.167 120.400 -0.057 0.000 2.686 131 D HA -0.177 4.464 4.640 0.000 0.000 0.235 131 D C 1.380 177.664 176.300 -0.026 0.000 1.160 131 D CA 0.401 54.405 54.000 0.007 0.000 0.645 131 D CB -1.101 39.760 40.800 0.102 0.000 1.039 131 D HN 0.520 nan 8.370 nan 0.000 0.423 132 L N -0.406 120.787 121.223 -0.049 0.000 2.127 132 L HA -0.219 4.121 4.340 0.000 0.000 0.211 132 L C 2.347 179.127 176.870 -0.150 0.000 1.089 132 L CA 1.370 56.161 54.840 -0.083 0.000 0.757 132 L CB -0.324 41.718 42.059 -0.028 0.000 0.899 132 L HN 0.226 nan 8.230 nan 0.000 0.434 133 Q N -0.287 119.431 119.800 -0.137 0.000 2.360 133 Q HA 0.139 4.479 4.340 0.000 0.000 0.202 133 Q C 1.081 177.035 176.000 -0.078 0.000 0.915 133 Q CA 0.069 55.780 55.803 -0.152 0.000 0.943 133 Q CB 0.462 29.111 28.738 -0.149 0.000 1.064 133 Q HN 0.467 nan 8.270 nan 0.000 0.511 134 G N 0.584 109.358 108.800 -0.044 0.000 2.563 134 G HA2 0.039 3.999 3.960 0.000 0.000 0.283 134 G HA3 0.039 3.999 3.960 0.000 0.000 0.283 134 G C 0.525 175.404 174.900 -0.035 0.000 1.309 134 G CA -0.342 44.746 45.100 -0.019 0.000 1.022 134 G HN -0.004 nan 8.290 nan 0.000 0.501 135 E N -0.489 119.694 120.200 -0.027 0.000 2.318 135 E HA 0.018 4.368 4.350 0.000 0.000 0.193 135 E C 0.928 177.496 176.600 -0.053 0.000 0.998 135 E CA 0.437 56.807 56.400 -0.050 0.000 0.859 135 E CB 0.466 30.144 29.700 -0.037 0.000 0.812 135 E HN 0.345 nan 8.360 nan 0.000 0.492 136 R N 1.549 122.045 120.500 -0.007 0.000 2.651 136 R HA 0.226 4.566 4.340 0.000 0.000 0.282 136 R C -2.387 173.978 176.300 0.109 0.000 1.565 136 R CA -1.359 54.758 56.100 0.027 0.000 1.661 136 R CB 1.215 31.533 30.300 0.030 0.000 1.189 136 R HN 0.019 nan 8.270 nan 0.000 0.621 137 P HA 0.027 nan 4.420 nan 0.000 0.272 137 P C -1.203 176.234 177.300 0.227 0.000 1.230 137 P CA 0.021 63.184 63.100 0.105 0.000 0.788 137 P CB 0.625 32.333 31.700 0.012 0.000 0.949 138 Y N -1.888 118.469 120.300 0.096 0.000 2.597 138 Y HA 0.666 5.216 4.550 0.000 0.000 0.340 138 Y C -1.553 174.476 175.900 0.215 0.000 1.097 138 Y CA -1.506 56.668 58.100 0.124 0.000 1.037 138 Y CB 0.674 39.187 38.460 0.088 0.000 1.305 138 Y HN 0.085 nan 8.280 nan 0.000 0.463 139 V N 2.066 122.171 119.914 0.319 0.000 2.555 139 V HA 0.722 4.843 4.120 0.000 0.000 0.302 139 V C -0.267 176.093 176.094 0.444 0.000 1.038 139 V CA -0.303 62.161 62.300 0.274 0.000 0.887 139 V CB 1.685 33.621 31.823 0.189 0.000 0.991 139 V HN 1.029 nan 8.190 nan 0.000 0.434 140 T N 1.563 116.379 114.554 0.437 0.000 2.912 140 T HA 0.930 5.281 4.350 0.000 0.000 0.288 140 T C -0.807 174.132 174.700 0.399 0.000 1.030 140 T CA -0.563 61.752 62.100 0.359 0.000 1.020 140 T CB 1.955 71.009 68.868 0.310 0.000 1.056 140 T HN 0.840 nan 8.240 nan 0.000 0.480 141 F N -1.630 118.369 119.950 0.082 0.000 2.817 141 F HA 0.774 5.301 4.527 0.000 0.000 0.317 141 F C -1.401 174.420 175.800 0.036 0.000 1.168 141 F CA -1.332 56.695 58.000 0.045 0.000 0.911 141 F CB 1.089 40.105 39.000 0.026 0.000 1.337 141 F HN 0.600 nan 8.300 nan 0.000 0.464 142 E N 1.109 121.415 120.200 0.177 0.000 2.187 142 E HA 0.529 4.879 4.350 0.000 0.000 0.268 142 E C -1.307 175.387 176.600 0.156 0.000 0.896 142 E CA -1.070 55.364 56.400 0.057 0.000 0.766 142 E CB 2.655 32.385 29.700 0.051 0.000 1.142 142 E HN 0.607 nan 8.360 nan 0.000 0.408 143 R N 3.052 123.603 120.500 0.085 0.000 2.502 143 R HA 0.135 4.476 4.340 0.000 0.000 0.298 143 R C -1.165 175.168 176.300 0.056 0.000 1.018 143 R CA -0.300 55.876 56.100 0.128 0.000 0.899 143 R CB 0.629 31.054 30.300 0.208 0.000 1.181 143 R HN 0.498 nan 8.270 nan 0.000 0.444 144 D N 3.519 123.950 120.400 0.052 0.000 2.800 144 D HA -0.173 4.467 4.640 0.000 0.000 0.232 144 D C 0.805 177.115 176.300 0.015 0.000 1.137 144 D CA 1.951 55.970 54.000 0.032 0.000 0.718 144 D CB -1.062 39.755 40.800 0.029 0.000 1.084 144 D HN 1.084 nan 8.370 nan 0.000 0.432 145 G N -0.392 108.417 108.800 0.015 0.000 2.284 145 G HA2 -0.358 3.602 3.960 0.000 0.000 0.261 145 G HA3 -0.358 3.602 3.960 0.000 0.000 0.261 145 G C 0.061 174.953 174.900 -0.013 0.000 0.997 145 G CA 0.785 45.887 45.100 0.004 0.000 0.621 145 G HN 0.614 nan 8.290 nan 0.000 0.534 146 E N 0.565 120.751 120.200 -0.025 0.000 2.197 146 E HA 0.634 4.984 4.350 0.000 0.000 0.281 146 E C 0.225 176.762 176.600 -0.104 0.000 0.995 146 E CA -1.023 55.344 56.400 -0.054 0.000 0.808 146 E CB 1.510 31.178 29.700 -0.054 0.000 1.093 146 E HN 0.240 nan 8.360 nan 0.000 0.394 147 R N 4.432 124.863 120.500 -0.115 0.000 2.216 147 R HA 0.241 4.581 4.340 0.000 0.000 0.332 147 R C -0.765 175.375 176.300 -0.266 0.000 1.056 147 R CA -0.234 55.762 56.100 -0.174 0.000 0.901 147 R CB 0.261 30.506 30.300 -0.092 0.000 1.039 147 R HN 0.651 nan 8.270 nan 0.000 0.456 148 L N 3.639 124.542 121.223 -0.534 0.000 2.332 148 L HA 0.615 4.955 4.340 0.000 0.000 0.269 148 L C 0.272 176.863 176.870 -0.465 0.000 1.016 148 L CA -1.066 53.441 54.840 -0.555 0.000 0.809 148 L CB 1.483 43.076 42.059 -0.778 0.000 1.280 148 L HN 0.484 nan 8.230 nan 0.000 0.447 149 R N 1.425 121.809 120.500 -0.193 0.000 2.599 149 R HA 0.678 5.018 4.340 0.000 0.000 0.295 149 R C -1.818 174.557 176.300 0.126 0.000 0.963 149 R CA -0.704 55.407 56.100 0.019 0.000 0.883 149 R CB 1.915 32.200 30.300 -0.025 0.000 1.171 149 R HN 0.498 nan 8.270 nan 0.000 0.450 150 L N 3.761 125.151 121.223 0.278 0.000 2.376 150 L HA 0.478 4.819 4.340 0.000 0.000 0.275 150 L C -1.419 175.588 176.870 0.228 0.000 0.987 150 L CA -0.298 54.697 54.840 0.258 0.000 0.828 150 L CB 1.840 44.099 42.059 0.334 0.000 1.249 150 L HN 0.663 nan 8.230 nan 0.000 0.409 151 D N 4.334 124.825 120.400 0.151 0.000 2.193 151 D HA 0.662 5.303 4.640 0.000 0.000 0.249 151 D C -0.484 175.885 176.300 0.114 0.000 1.034 151 D CA 0.107 54.190 54.000 0.137 0.000 0.902 151 D CB 1.818 42.656 40.800 0.063 0.000 1.182 151 D HN 0.847 nan 8.370 nan 0.000 0.436 152 C N -0.679 118.684 119.300 0.105 0.000 3.284 152 C HA 0.390 4.850 4.460 0.000 0.000 0.348 152 C C 0.365 175.370 174.990 0.025 0.000 1.448 152 C CA -0.668 58.400 59.018 0.082 0.000 1.223 152 C CB 1.308 29.111 27.740 0.106 0.000 1.588 152 C HN 0.505 nan 8.230 nan 0.000 0.451 153 D N -0.665 119.730 120.400 -0.009 0.000 2.323 153 D HA 0.219 4.860 4.640 0.000 0.000 0.218 153 D C -0.372 175.622 176.300 -0.511 0.000 0.973 153 D CA 1.604 55.441 54.000 -0.273 0.000 0.890 153 D CB 0.156 40.789 40.800 -0.278 0.000 1.011 153 D HN 0.668 nan 8.370 nan 0.000 0.499 154 Y N -0.547 119.851 120.300 0.164 0.000 2.581 154 Y HA 0.525 5.075 4.550 0.000 0.000 0.345 154 Y C -0.314 175.675 175.900 0.149 0.000 1.036 154 Y CA -0.970 57.241 58.100 0.184 0.000 1.042 154 Y CB 2.030 40.642 38.460 0.253 0.000 1.289 154 Y HN -0.341 nan 8.280 nan 0.000 0.471 155 I N 1.869 122.629 120.570 0.317 0.000 2.498 155 I HA 0.694 4.865 4.170 0.000 0.000 0.290 155 I C -0.752 175.486 176.117 0.202 0.000 1.032 155 I CA -1.054 60.355 61.300 0.183 0.000 1.073 155 I CB 1.935 39.985 38.000 0.083 0.000 1.251 155 I HN 0.712 nan 8.210 nan 0.000 0.426 156 A N 4.424 127.328 122.820 0.139 0.000 2.256 156 A HA 0.694 5.014 4.320 0.000 0.000 0.317 156 A C 0.265 177.886 177.584 0.063 0.000 1.318 156 A CA -0.538 51.567 52.037 0.114 0.000 0.894 156 A CB 0.675 19.719 19.000 0.072 0.000 1.165 156 A HN 0.872 nan 8.150 nan 0.000 0.525 157 G N 0.894 109.730 108.800 0.061 0.000 2.530 157 G HA2 0.410 4.370 3.960 0.000 0.000 0.313 157 G HA3 0.410 4.370 3.960 0.000 0.000 0.313 157 G C 0.053 174.967 174.900 0.023 0.000 0.971 157 G CA -0.148 44.968 45.100 0.025 0.000 1.237 157 G HN 0.749 nan 8.290 nan 0.000 0.446 158 C N 2.823 122.128 119.300 0.008 0.000 2.557 158 C HA 0.201 4.661 4.460 0.000 0.000 0.281 158 C C 0.825 175.813 174.990 -0.004 0.000 1.490 158 C CA -0.975 58.047 59.018 0.007 0.000 1.771 158 C CB -0.597 27.150 27.740 0.011 0.000 2.887 158 C HN 0.813 nan 8.230 nan 0.000 0.527 159 D N -0.031 120.361 120.400 -0.013 0.000 2.395 159 D HA 0.353 4.993 4.640 0.000 0.000 0.226 159 D C 1.070 177.367 176.300 -0.005 0.000 1.146 159 D CA 0.444 54.434 54.000 -0.015 0.000 0.830 159 D CB -0.202 40.579 40.800 -0.031 0.000 0.958 159 D HN 0.496 nan 8.370 nan 0.000 0.501 160 G N 0.379 109.178 108.800 -0.001 0.000 2.804 160 G HA2 -0.355 3.605 3.960 0.000 0.000 0.230 160 G HA3 -0.355 3.605 3.960 0.000 0.000 0.230 160 G C 0.304 175.199 174.900 -0.010 0.000 1.386 160 G CA -0.222 44.889 45.100 0.018 0.000 0.875 160 G HN 0.146 nan 8.290 nan 0.000 0.557 161 F N 0.468 120.306 119.950 -0.186 0.000 2.120 161 F HA -0.070 4.458 4.527 0.000 0.000 0.300 161 F C 2.364 177.898 175.800 -0.444 0.000 1.095 161 F CA 2.762 60.535 58.000 -0.378 0.000 1.249 161 F CB -0.209 38.496 39.000 -0.493 0.000 0.995 161 F HN 0.512 nan 8.300 nan 0.000 0.480 162 H N -0.749 118.225 119.070 -0.160 0.000 2.519 162 H HA 0.303 4.859 4.556 0.000 0.000 0.289 162 H C 1.182 176.416 175.328 -0.157 0.000 1.040 162 H CA -0.005 55.915 56.048 -0.214 0.000 1.165 162 H CB -0.522 29.187 29.762 -0.088 0.000 1.462 162 H HN 0.214 nan 8.280 nan 0.000 0.555 163 G N 0.116 108.870 108.800 -0.077 0.000 2.667 163 G HA2 0.036 3.996 3.960 0.000 0.000 0.250 163 G HA3 0.036 3.996 3.960 0.000 0.000 0.250 163 G C 0.934 175.788 174.900 -0.078 0.000 1.212 163 G CA -0.347 44.718 45.100 -0.058 0.000 0.874 163 G HN 0.336 nan 8.290 nan 0.000 0.561 164 I N -0.073 120.458 120.570 -0.065 0.000 2.617 164 I HA -0.037 4.133 4.170 0.000 0.000 0.256 164 I C 2.669 178.738 176.117 -0.078 0.000 1.167 164 I CA 1.187 62.444 61.300 -0.071 0.000 1.469 164 I CB -0.192 37.769 38.000 -0.065 0.000 1.098 164 I HN 0.410 nan 8.210 nan 0.000 0.436 165 S N 0.874 116.533 115.700 -0.068 0.000 2.377 165 S HA -0.303 4.167 4.470 0.000 0.000 0.224 165 S C 2.170 176.734 174.600 -0.060 0.000 1.042 165 S CA 1.956 60.122 58.200 -0.057 0.000 1.086 165 S CB -0.550 62.629 63.200 -0.034 0.000 0.995 165 S HN 0.489 nan 8.310 nan 0.000 0.428 166 R N 0.959 121.420 120.500 -0.065 0.000 2.127 166 R HA -0.094 4.246 4.340 0.000 0.000 0.238 166 R C 2.253 178.506 176.300 -0.080 0.000 1.134 166 R CA 1.334 57.399 56.100 -0.059 0.000 0.975 166 R CB -0.172 30.092 30.300 -0.059 0.000 0.865 166 R HN 0.517 nan 8.270 nan 0.000 0.447 167 Q N -0.894 118.848 119.800 -0.096 0.000 2.369 167 Q HA -0.005 4.335 4.340 0.000 0.000 0.206 167 Q C 1.481 177.426 176.000 -0.092 0.000 0.963 167 Q CA 1.175 56.921 55.803 -0.094 0.000 0.894 167 Q CB 0.451 29.133 28.738 -0.093 0.000 0.965 167 Q HN 0.232 nan 8.270 nan 0.000 0.475 168 S N 0.242 115.886 115.700 -0.094 0.000 2.558 168 S HA 0.125 4.595 4.470 0.000 0.000 0.217 168 S C 0.681 175.212 174.600 -0.115 0.000 0.975 168 S CA 0.125 58.266 58.200 -0.099 0.000 0.912 168 S CB 0.214 63.353 63.200 -0.102 0.000 0.776 168 S HN 0.229 nan 8.310 nan 0.000 0.526 169 I N 2.730 123.212 120.570 -0.147 0.000 2.428 169 I HA 0.239 4.409 4.170 0.000 0.000 0.289 169 I C -2.526 173.431 176.117 -0.267 0.000 1.019 169 I CA -2.634 58.489 61.300 -0.296 0.000 1.351 169 I CB 0.733 38.578 38.000 -0.259 0.000 1.412 169 I HN -0.180 nan 8.210 nan 0.000 0.513 170 P HA -0.017 nan 4.420 nan 0.000 0.262 170 P C 0.411 177.620 177.300 -0.152 0.000 1.199 170 P CA 0.141 63.126 63.100 -0.192 0.000 0.763 170 P CB 0.883 32.478 31.700 -0.175 0.000 0.790 171 A N 4.660 127.419 122.820 -0.102 0.000 1.927 171 A HA -0.284 4.036 4.320 0.000 0.000 0.220 171 A C 1.806 179.348 177.584 -0.070 0.000 1.185 171 A CA 1.730 53.721 52.037 -0.076 0.000 0.639 171 A CB -0.995 17.971 19.000 -0.057 0.000 0.820 171 A HN 0.612 nan 8.150 nan 0.000 0.451 172 E N -1.273 118.888 120.200 -0.064 0.000 2.401 172 E HA -0.157 4.193 4.350 0.000 0.000 0.199 172 E C 2.010 178.581 176.600 -0.049 0.000 1.023 172 E CA 0.714 57.084 56.400 -0.051 0.000 0.859 172 E CB -0.094 29.583 29.700 -0.039 0.000 0.780 172 E HN 0.568 nan 8.360 nan 0.000 0.523 173 R N 0.010 120.468 120.500 -0.069 0.000 2.276 173 R HA 0.141 4.481 4.340 0.000 0.000 0.196 173 R C 0.152 176.433 176.300 -0.032 0.000 0.961 173 R CA 0.080 56.148 56.100 -0.053 0.000 1.024 173 R CB 0.386 30.629 30.300 -0.095 0.000 0.940 173 R HN -0.003 nan 8.270 nan 0.000 0.480 174 L N 1.684 122.881 121.223 -0.043 0.000 2.334 174 L HA 0.380 4.720 4.340 0.000 0.000 0.276 174 L C -0.643 176.201 176.870 -0.043 0.000 1.014 174 L CA -0.885 53.942 54.840 -0.021 0.000 0.815 174 L CB 1.886 43.932 42.059 -0.022 0.000 1.268 174 L HN -0.036 nan 8.230 nan 0.000 0.428 175 K N 2.036 122.417 120.400 -0.031 0.000 2.339 175 K HA 0.627 4.947 4.320 0.000 0.000 0.264 175 K C -1.251 175.192 176.600 -0.260 0.000 0.986 175 K CA -0.706 55.486 56.287 -0.159 0.000 0.866 175 K CB 1.980 34.398 32.500 -0.138 0.000 1.103 175 K HN 0.246 nan 8.250 nan 0.000 0.441 176 V N 4.150 123.827 119.914 -0.396 0.000 2.439 176 V HA 0.398 4.519 4.120 0.000 0.000 0.282 176 V C -0.888 174.822 176.094 -0.641 0.000 1.039 176 V CA -0.583 61.472 62.300 -0.408 0.000 0.913 176 V CB 0.155 31.856 31.823 -0.204 0.000 0.983 176 V HN 0.601 nan 8.190 nan 0.000 0.460 177 F N 3.102 122.937 119.950 -0.192 0.000 2.477 177 F HA 0.669 5.196 4.527 0.000 0.000 0.335 177 F C 0.114 175.843 175.800 -0.118 0.000 1.130 177 F CA -0.506 57.467 58.000 -0.046 0.000 0.948 177 F CB 1.598 40.707 39.000 0.182 0.000 1.154 177 F HN 0.538 nan 8.300 nan 0.000 0.439 178 E N 3.079 123.334 120.200 0.091 0.000 2.356 178 E HA 0.586 4.936 4.350 0.000 0.000 0.275 178 E C -1.550 175.088 176.600 0.063 0.000 0.904 178 E CA -0.964 55.508 56.400 0.121 0.000 0.757 178 E CB 2.162 31.992 29.700 0.217 0.000 1.232 178 E HN 0.539 nan 8.360 nan 0.000 0.442 179 R N 2.986 123.494 120.500 0.015 0.000 2.533 179 R HA 0.398 4.739 4.340 0.000 0.000 0.288 179 R C -1.972 174.176 176.300 -0.253 0.000 1.039 179 R CA -0.582 55.431 56.100 -0.144 0.000 0.909 179 R CB 1.967 32.147 30.300 -0.199 0.000 1.195 179 R HN 0.388 nan 8.270 nan 0.000 0.438 180 V N 5.594 125.339 119.914 -0.282 0.000 2.417 180 V HA 0.404 4.525 4.120 0.000 0.000 0.291 180 V C -0.573 175.268 176.094 -0.422 0.000 1.024 180 V CA -0.775 61.371 62.300 -0.256 0.000 0.861 180 V CB 1.288 33.039 31.823 -0.119 0.000 0.985 180 V HN 0.561 nan 8.190 nan 0.000 0.436 181 Y N 6.025 126.156 120.300 -0.282 0.000 2.304 181 Y HA 0.308 4.858 4.550 0.000 0.000 0.327 181 Y C -1.152 174.384 175.900 -0.608 0.000 1.209 181 Y CA -1.985 55.780 58.100 -0.558 0.000 1.299 181 Y CB 0.699 38.606 38.460 -0.922 0.000 1.249 181 Y HN 0.447 nan 8.280 nan 0.000 0.519 182 P HA 0.024 nan 4.420 nan 0.000 0.258 182 P C -1.180 176.045 177.300 -0.125 0.000 1.403 182 P CA 0.608 63.561 63.100 -0.244 0.000 0.826 182 P CB -0.539 31.135 31.700 -0.043 0.000 1.414 183 F N -3.117 116.845 119.950 0.020 0.000 2.741 183 F HA 0.795 5.323 4.527 0.000 0.000 0.313 183 F C -0.271 175.535 175.800 0.010 0.000 1.153 183 F CA -1.534 56.473 58.000 0.012 0.000 0.931 183 F CB 0.438 39.428 39.000 -0.017 0.000 1.335 183 F HN -0.121 nan 8.300 nan 0.000 0.460 184 G N -0.962 108.044 108.800 0.344 0.000 2.818 184 G HA2 0.544 4.504 3.960 0.000 0.000 0.286 184 G HA3 0.544 4.504 3.960 0.000 0.000 0.286 184 G C -2.625 172.533 174.900 0.429 0.000 1.364 184 G CA -0.828 44.421 45.100 0.249 0.000 0.938 184 G HN 0.566 nan 8.290 nan 0.000 0.490 185 W N 0.337 121.686 121.300 0.081 0.000 2.417 185 W HA 0.533 5.193 4.660 0.000 0.000 0.315 185 W C -0.554 176.037 176.519 0.121 0.000 1.045 185 W CA -1.199 56.217 57.345 0.119 0.000 1.221 185 W CB 1.497 31.005 29.460 0.079 0.000 1.309 185 W HN 0.310 nan 8.180 nan 0.000 0.453 186 L N 4.665 126.029 121.223 0.235 0.000 2.261 186 L HA 0.758 5.098 4.340 0.000 0.000 0.289 186 L C 0.348 177.312 176.870 0.157 0.000 1.059 186 L CA 0.092 54.971 54.840 0.064 0.000 0.816 186 L CB 0.182 42.099 42.059 -0.237 0.000 1.191 186 L HN 0.403 nan 8.230 nan 0.000 0.431 187 G N 5.235 114.081 108.800 0.077 0.000 2.410 187 G HA2 0.600 4.560 3.960 0.000 0.000 0.330 187 G HA3 0.600 4.560 3.960 0.000 0.000 0.330 187 G C -1.724 172.887 174.900 -0.483 0.000 1.142 187 G CA -0.631 44.332 45.100 -0.229 0.000 0.902 187 G HN 0.748 nan 8.290 nan 0.000 0.491 188 L N 1.530 122.332 121.223 -0.701 0.000 2.470 188 L HA 0.600 4.940 4.340 0.000 0.000 0.268 188 L C -1.505 175.089 176.870 -0.460 0.000 0.964 188 L CA -0.970 53.422 54.840 -0.747 0.000 0.839 188 L CB 2.001 43.156 42.059 -1.507 0.000 1.276 188 L HN 0.469 nan 8.230 nan 0.000 0.403 189 L N 5.188 126.232 121.223 -0.298 0.000 2.282 189 L HA 0.903 5.243 4.340 0.000 0.000 0.288 189 L C -0.525 176.304 176.870 -0.068 0.000 1.033 189 L CA 0.102 54.841 54.840 -0.169 0.000 0.807 189 L CB 1.416 43.392 42.059 -0.137 0.000 1.209 189 L HN 0.692 nan 8.230 nan 0.000 0.423 190 A N 3.175 126.017 122.820 0.036 0.000 2.475 190 A HA 0.483 4.804 4.320 0.000 0.000 0.301 190 A C -0.723 176.922 177.584 0.101 0.000 1.059 190 A CA -0.593 51.527 52.037 0.138 0.000 0.710 190 A CB 1.034 20.265 19.000 0.385 0.000 1.288 190 A HN 0.611 nan 8.150 nan 0.000 0.408 191 D N 2.157 122.605 120.400 0.080 0.000 2.934 191 D HA 0.281 4.921 4.640 0.000 0.000 0.237 191 D C 0.239 176.573 176.300 0.057 0.000 1.158 191 D CA 0.700 54.731 54.000 0.050 0.000 0.971 191 D CB -0.195 40.624 40.800 0.032 0.000 1.123 191 D HN 0.631 nan 8.370 nan 0.000 0.467 192 T N -2.036 112.569 114.554 0.084 0.000 2.907 192 T HA 0.598 4.949 4.350 0.000 0.000 0.292 192 T C -2.906 171.839 174.700 0.075 0.000 1.043 192 T CA -2.175 59.967 62.100 0.070 0.000 1.003 192 T CB 2.486 71.398 68.868 0.074 0.000 1.084 192 T HN -0.148 nan 8.240 nan 0.000 0.483 193 P HA 0.232 nan 4.420 nan 0.000 0.268 193 P C -2.467 174.887 177.300 0.090 0.000 1.204 193 P CA -1.183 61.950 63.100 0.055 0.000 0.768 193 P CB -0.395 31.326 31.700 0.035 0.000 0.842 194 P HA -0.047 nan 4.420 nan 0.000 0.269 194 P C 1.020 178.401 177.300 0.134 0.000 1.215 194 P CA -0.046 63.117 63.100 0.105 0.000 0.780 194 P CB 0.873 32.597 31.700 0.040 0.000 0.898 195 V N 0.771 120.807 119.914 0.202 0.000 3.141 195 V HA -0.038 4.082 4.120 0.000 0.000 0.265 195 V C 0.939 177.097 176.094 0.107 0.000 1.126 195 V CA 1.783 64.170 62.300 0.146 0.000 1.141 195 V CB -0.338 31.585 31.823 0.167 0.000 0.743 195 V HN 0.756 nan 8.190 nan 0.000 0.492 196 S N -1.909 113.856 115.700 0.108 0.000 2.556 196 S HA 0.328 4.798 4.470 0.000 0.000 0.271 196 S C 0.588 175.261 174.600 0.121 0.000 1.135 196 S CA -0.189 58.082 58.200 0.118 0.000 0.858 196 S CB 1.206 64.459 63.200 0.088 0.000 1.114 196 S HN 0.594 nan 8.310 nan 0.000 0.468 197 H N 1.575 120.632 119.070 -0.022 0.000 2.546 197 H HA 0.376 4.932 4.556 0.000 0.000 0.277 197 H C 0.032 175.249 175.328 -0.185 0.000 1.004 197 H CA 0.443 56.445 56.048 -0.077 0.000 1.231 197 H CB 0.155 29.863 29.762 -0.091 0.000 1.382 197 H HN 0.574 nan 8.280 nan 0.000 0.580 198 E N 0.155 120.077 120.200 -0.464 0.000 2.392 198 E HA 0.389 4.740 4.350 0.000 0.000 0.269 198 E C -0.912 175.657 176.600 -0.052 0.000 0.924 198 E CA -1.330 54.846 56.400 -0.374 0.000 0.784 198 E CB 2.215 31.595 29.700 -0.533 0.000 1.292 198 E HN -0.055 nan 8.360 nan 0.000 0.447 199 L N 1.404 122.669 121.223 0.071 0.000 2.452 199 L HA 0.298 4.638 4.340 0.000 0.000 0.267 199 L C -0.264 176.608 176.870 0.003 0.000 1.188 199 L CA 0.573 55.428 54.840 0.026 0.000 0.821 199 L CB 0.230 42.318 42.059 0.047 0.000 1.102 199 L HN 0.390 nan 8.230 nan 0.000 0.470 200 I N 2.421 122.948 120.570 -0.072 0.000 2.468 200 I HA 0.237 4.407 4.170 0.000 0.000 0.284 200 I C -1.220 174.825 176.117 -0.120 0.000 1.038 200 I CA -0.585 60.700 61.300 -0.024 0.000 1.083 200 I CB 1.092 39.083 38.000 -0.016 0.000 1.223 200 I HN 0.349 nan 8.210 nan 0.000 0.443 201 Y N 4.788 125.070 120.300 -0.030 0.000 2.326 201 Y HA 0.647 5.197 4.550 0.000 0.000 0.337 201 Y C 0.486 176.327 175.900 -0.097 0.000 1.023 201 Y CA -0.518 57.550 58.100 -0.053 0.000 1.143 201 Y CB 1.707 40.234 38.460 0.111 0.000 1.183 201 Y HN 0.584 nan 8.280 nan 0.000 0.485 202 A N 3.791 126.512 122.820 -0.165 0.000 2.330 202 A HA 0.442 4.762 4.320 0.000 0.000 0.313 202 A C -0.888 176.661 177.584 -0.059 0.000 1.124 202 A CA -0.853 51.125 52.037 -0.098 0.000 0.774 202 A CB 0.697 19.600 19.000 -0.161 0.000 1.198 202 A HN 0.677 nan 8.150 nan 0.000 0.465 203 N N 1.769 120.512 118.700 0.071 0.000 2.422 203 N HA 0.382 5.122 4.740 0.000 0.000 0.266 203 N C -1.135 174.430 175.510 0.091 0.000 1.007 203 N CA 0.049 53.144 53.050 0.076 0.000 0.941 203 N CB 0.665 39.197 38.487 0.076 0.000 1.115 203 N HN 0.834 nan 8.380 nan 0.000 0.492 204 H N 2.681 121.730 119.070 -0.036 0.000 2.895 204 H HA 0.453 5.009 4.556 0.000 0.000 0.373 204 H C -1.931 173.381 175.328 -0.026 0.000 1.174 204 H CA -1.523 54.503 56.048 -0.037 0.000 1.144 204 H CB 2.191 31.906 29.762 -0.078 0.000 1.793 204 H HN 0.320 nan 8.280 nan 0.000 0.551 205 P HA -0.113 nan 4.420 nan 0.000 0.218 205 P C 0.786 178.109 177.300 0.039 0.000 1.148 205 P CA 1.417 64.427 63.100 -0.151 0.000 0.822 205 P CB 0.242 31.802 31.700 -0.234 0.000 0.784 206 R N -1.421 119.236 120.500 0.260 0.000 2.235 206 R HA 0.266 4.607 4.340 0.000 0.000 0.213 206 R C 1.051 177.410 176.300 0.098 0.000 1.059 206 R CA 0.718 56.936 56.100 0.197 0.000 0.997 206 R CB -0.320 30.106 30.300 0.210 0.000 0.884 206 R HN 0.227 nan 8.270 nan 0.000 0.462 207 G N 0.109 108.960 108.800 0.084 0.000 2.347 207 G HA2 -0.106 3.855 3.960 0.000 0.000 0.477 207 G HA3 -0.106 3.855 3.960 0.000 0.000 0.477 207 G C -1.263 173.621 174.900 -0.027 0.000 1.349 207 G CA -0.971 44.125 45.100 -0.006 0.000 1.000 207 G HN 0.095 nan 8.290 nan 0.000 0.605 208 F N 1.198 120.970 119.950 -0.297 0.000 2.496 208 F HA 0.628 5.155 4.527 0.000 0.000 0.344 208 F C 0.543 176.133 175.800 -0.350 0.000 1.155 208 F CA 0.964 58.725 58.000 -0.398 0.000 1.302 208 F CB 0.925 39.456 39.000 -0.781 0.000 1.159 208 F HN 1.326 nan 8.300 nan 0.000 0.595 209 A N 5.596 127.644 122.820 -1.287 0.000 2.572 209 A HA 0.735 5.055 4.320 0.000 0.000 0.295 209 A C -2.284 174.492 177.584 -1.347 0.000 1.072 209 A CA -0.697 50.716 52.037 -1.040 0.000 0.691 209 A CB 1.580 20.249 19.000 -0.551 0.000 1.291 209 A HN 0.953 nan 8.150 nan 0.000 0.404 210 L N 1.012 121.736 121.223 -0.832 0.000 2.464 210 L HA 0.709 5.049 4.340 0.000 0.000 0.266 210 L C -1.401 175.357 176.870 -0.186 0.000 0.965 210 L CA -0.275 54.212 54.840 -0.588 0.000 0.833 210 L CB 1.570 43.279 42.059 -0.584 0.000 1.296 210 L HN 0.684 nan 8.230 nan 0.000 0.405 211 C N 3.310 122.523 119.300 -0.146 0.000 2.239 211 C HA 0.824 5.284 4.460 0.000 0.000 0.323 211 C C 0.680 175.566 174.990 -0.173 0.000 1.205 211 C CA -0.296 58.712 59.018 -0.016 0.000 1.584 211 C CB -0.085 27.737 27.740 0.137 0.000 2.201 211 C HN 0.899 nan 8.230 nan 0.000 0.475 212 S N 1.912 117.430 115.700 -0.303 0.000 2.823 212 S HA 0.842 5.313 4.470 0.000 0.000 0.316 212 S C -1.243 173.202 174.600 -0.259 0.000 1.116 212 S CA -0.386 57.699 58.200 -0.192 0.000 0.911 212 S CB 1.556 64.718 63.200 -0.064 0.000 1.276 212 S HN 0.886 nan 8.310 nan 0.000 0.565 213 Q N -0.425 119.299 119.800 -0.127 0.000 2.687 213 Q HA 0.571 4.911 4.340 0.000 0.000 0.295 213 Q C -0.836 175.137 176.000 -0.046 0.000 0.920 213 Q CA -1.002 54.743 55.803 -0.096 0.000 0.766 213 Q CB 0.886 29.618 28.738 -0.012 0.000 1.467 213 Q HN 0.429 nan 8.270 nan 0.000 0.415 214 R N -0.237 120.245 120.500 -0.030 0.000 2.383 214 R HA 0.340 4.680 4.340 0.000 0.000 0.205 214 R C 0.349 176.667 176.300 0.030 0.000 0.875 214 R CA 1.325 57.416 56.100 -0.014 0.000 1.039 214 R CB 1.237 31.512 30.300 -0.042 0.000 1.267 214 R HN 0.895 nan 8.270 nan 0.000 0.635 215 S N -2.061 113.661 115.700 0.037 0.000 2.755 215 S HA 0.483 4.953 4.470 0.000 0.000 0.286 215 S C 0.436 175.071 174.600 0.059 0.000 1.207 215 S CA -0.130 58.108 58.200 0.063 0.000 0.892 215 S CB 0.859 64.091 63.200 0.055 0.000 1.240 215 S HN -0.014 nan 8.310 nan 0.000 0.525 216 A N 0.608 123.464 122.820 0.060 0.000 2.119 216 A HA 0.242 4.562 4.320 0.000 0.000 0.217 216 A C 1.564 179.174 177.584 0.042 0.000 1.153 216 A CA 1.656 53.725 52.037 0.054 0.000 0.692 216 A CB -1.081 17.948 19.000 0.049 0.000 0.799 216 A HN 1.545 nan 8.150 nan 0.000 0.458 217 T N -3.740 110.836 114.554 0.036 0.000 3.288 217 T HA 0.488 4.839 4.350 0.000 0.000 0.293 217 T C -0.010 174.708 174.700 0.030 0.000 1.008 217 T CA -0.439 61.679 62.100 0.032 0.000 0.929 217 T CB -0.178 68.705 68.868 0.025 0.000 1.152 217 T HN 0.328 nan 8.240 nan 0.000 0.517 218 R N 0.594 121.109 120.500 0.026 0.000 2.522 218 R HA 0.632 4.972 4.340 0.000 0.000 0.283 218 R C -1.533 174.757 176.300 -0.017 0.000 1.074 218 R CA -0.191 55.916 56.100 0.011 0.000 0.925 218 R CB 1.731 32.030 30.300 -0.002 0.000 1.205 218 R HN 0.192 nan 8.270 nan 0.000 0.436 219 S N 2.084 117.766 115.700 -0.029 0.000 2.638 219 S HA 0.657 5.127 4.470 0.000 0.000 0.302 219 S C -1.342 173.103 174.600 -0.259 0.000 1.096 219 S CA -0.813 57.286 58.200 -0.169 0.000 0.953 219 S CB 1.840 64.970 63.200 -0.117 0.000 1.107 219 S HN 0.561 nan 8.310 nan 0.000 0.503 220 R N 1.133 121.339 120.500 -0.490 0.000 2.510 220 R HA 0.532 4.872 4.340 0.000 0.000 0.294 220 R C -2.401 173.493 176.300 -0.675 0.000 1.056 220 R CA -0.354 55.467 56.100 -0.466 0.000 0.918 220 R CB 0.162 30.279 30.300 -0.305 0.000 1.187 220 R HN 0.649 nan 8.270 nan 0.000 0.437 221 Y N 3.401 123.481 120.300 -0.367 0.000 2.524 221 Y HA 0.598 5.148 4.550 0.000 0.000 0.344 221 Y C -0.778 174.889 175.900 -0.388 0.000 1.012 221 Y CA -0.553 57.411 58.100 -0.226 0.000 1.068 221 Y CB 1.977 40.474 38.460 0.062 0.000 1.249 221 Y HN 0.464 nan 8.280 nan 0.000 0.468 222 Y N 0.078 120.418 120.300 0.068 0.000 2.562 222 Y HA 0.668 5.218 4.550 0.000 0.000 0.345 222 Y C -0.811 174.936 175.900 -0.256 0.000 1.045 222 Y CA -1.421 56.633 58.100 -0.077 0.000 1.028 222 Y CB 2.169 40.414 38.460 -0.359 0.000 1.297 222 Y HN 0.384 nan 8.280 nan 0.000 0.463 223 V N -0.506 119.381 119.914 -0.044 0.000 2.888 223 V HA 0.513 4.633 4.120 0.000 0.000 0.309 223 V C -0.884 175.146 176.094 -0.106 0.000 1.114 223 V CA -1.128 61.036 62.300 -0.228 0.000 0.940 223 V CB 1.709 33.306 31.823 -0.377 0.000 1.021 223 V HN 0.869 nan 8.190 nan 0.000 0.426 224 Q N 2.554 122.331 119.800 -0.039 0.000 2.337 224 Q HA 0.569 4.909 4.340 0.000 0.000 0.270 224 Q C -0.549 175.464 176.000 0.021 0.000 1.002 224 Q CA -0.032 55.824 55.803 0.088 0.000 0.888 224 Q CB 1.497 30.255 28.738 0.034 0.000 1.222 224 Q HN 1.509 nan 8.270 nan 0.000 0.400 225 V N 1.041 121.008 119.914 0.089 0.000 3.049 225 V HA 0.671 4.792 4.120 0.000 0.000 0.309 225 V C -2.806 173.388 176.094 0.166 0.000 1.148 225 V CA -2.622 59.718 62.300 0.067 0.000 0.990 225 V CB 1.576 33.349 31.823 -0.084 0.000 1.039 225 V HN 0.741 nan 8.190 nan 0.000 0.430 226 P HA 0.340 nan 4.420 nan 0.000 0.270 226 P C 0.899 178.292 177.300 0.155 0.000 1.223 226 P CA -0.148 63.062 63.100 0.184 0.000 0.785 226 P CB 0.545 32.344 31.700 0.165 0.000 0.923 227 L N 0.649 121.949 121.223 0.130 0.000 2.456 227 L HA -0.102 4.238 4.340 0.000 0.000 0.224 227 L C 1.978 178.903 176.870 0.093 0.000 1.148 227 L CA 1.513 56.410 54.840 0.096 0.000 0.825 227 L CB -1.120 40.976 42.059 0.062 0.000 0.937 227 L HN 0.500 nan 8.230 nan 0.000 0.450 228 T N -4.348 110.269 114.554 0.105 0.000 3.088 228 T HA 0.028 4.378 4.350 0.000 0.000 0.259 228 T C 0.824 175.599 174.700 0.124 0.000 1.122 228 T CA -0.088 62.072 62.100 0.101 0.000 1.095 228 T CB -0.112 68.814 68.868 0.095 0.000 0.930 228 T HN 0.066 nan 8.240 nan 0.000 0.508 229 E N 1.954 122.248 120.200 0.156 0.000 2.383 229 E HA 0.358 4.708 4.350 0.000 0.000 0.264 229 E C -0.420 176.287 176.600 0.178 0.000 1.050 229 E CA 0.106 56.636 56.400 0.217 0.000 0.896 229 E CB 0.834 30.701 29.700 0.279 0.000 0.982 229 E HN 0.532 nan 8.360 nan 0.000 0.424 230 K N 0.943 121.474 120.400 0.218 0.000 2.292 230 K HA 0.217 4.537 4.320 0.000 0.000 0.257 230 K C 0.812 177.553 176.600 0.235 0.000 0.940 230 K CA -0.523 55.865 56.287 0.169 0.000 0.811 230 K CB 2.360 34.936 32.500 0.128 0.000 1.120 230 K HN 0.162 nan 8.250 nan 0.000 0.428 231 V N 3.110 123.119 119.914 0.157 0.000 2.469 231 V HA -0.239 3.881 4.120 0.000 0.000 0.251 231 V C 1.771 177.979 176.094 0.189 0.000 1.064 231 V CA 2.091 64.485 62.300 0.156 0.000 1.066 231 V CB -0.314 31.546 31.823 0.063 0.000 0.667 231 V HN 0.854 nan 8.190 nan 0.000 0.461 232 E N -0.639 119.643 120.200 0.136 0.000 2.333 232 E HA -0.208 4.142 4.350 0.000 0.000 0.198 232 E C 1.121 177.784 176.600 0.105 0.000 1.007 232 E CA 1.261 57.721 56.400 0.101 0.000 0.845 232 E CB -0.507 29.232 29.700 0.065 0.000 0.766 232 E HN 0.631 nan 8.360 nan 0.000 0.507 233 D N -0.431 120.061 120.400 0.154 0.000 2.339 233 D HA 0.041 4.681 4.640 0.000 0.000 0.217 233 D C -0.728 175.527 176.300 -0.075 0.000 1.050 233 D CA 0.217 54.241 54.000 0.040 0.000 0.856 233 D CB -0.181 40.639 40.800 0.033 0.000 0.922 233 D HN 0.205 nan 8.370 nan 0.000 0.518 234 W N 1.858 123.173 121.300 0.024 0.000 2.443 234 W HA 0.280 4.940 4.660 0.000 0.000 0.303 234 W C 0.248 176.778 176.519 0.017 0.000 0.991 234 W CA -0.797 56.568 57.345 0.033 0.000 1.522 234 W CB 0.546 30.040 29.460 0.058 0.000 1.315 234 W HN -0.267 nan 8.180 nan 0.000 0.419 235 S N 0.093 115.874 115.700 0.134 0.000 2.600 235 S HA 0.073 4.543 4.470 0.000 0.000 0.265 235 S C 0.963 175.645 174.600 0.137 0.000 1.325 235 S CA -0.220 58.041 58.200 0.102 0.000 1.002 235 S CB 1.366 64.598 63.200 0.054 0.000 0.921 235 S HN 0.424 nan 8.310 nan 0.000 0.554 236 D N 0.824 121.283 120.400 0.098 0.000 2.123 236 D HA -0.149 4.492 4.640 0.000 0.000 0.196 236 D C 1.787 178.215 176.300 0.212 0.000 0.992 236 D CA 1.813 55.859 54.000 0.078 0.000 0.833 236 D CB -0.458 40.442 40.800 0.167 0.000 0.954 236 D HN 0.896 nan 8.370 nan 0.000 0.455 237 E N 0.641 120.985 120.200 0.240 0.000 2.058 237 E HA -0.237 4.113 4.350 0.000 0.000 0.194 237 E C 2.178 178.892 176.600 0.191 0.000 0.997 237 E CA 1.017 57.565 56.400 0.246 0.000 0.801 237 E CB 0.059 29.839 29.700 0.134 0.000 0.746 237 E HN 0.098 nan 8.360 nan 0.000 0.450 238 R N -0.648 119.925 120.500 0.122 0.000 2.092 238 R HA -0.151 4.189 4.340 0.000 0.000 0.231 238 R C 2.266 178.686 176.300 0.201 0.000 1.119 238 R CA 1.381 57.512 56.100 0.052 0.000 0.970 238 R CB -0.412 29.811 30.300 -0.128 0.000 0.864 238 R HN 0.287 nan 8.270 nan 0.000 0.440 239 F N -0.052 119.993 119.950 0.157 0.000 2.075 239 F HA -0.187 4.340 4.527 0.000 0.000 0.297 239 F C 1.507 177.268 175.800 -0.065 0.000 1.113 239 F CA 1.804 59.841 58.000 0.063 0.000 1.218 239 F CB -0.446 38.393 39.000 -0.267 0.000 0.984 239 F HN 0.053 nan 8.300 nan 0.000 0.472 240 W N 0.371 121.761 121.300 0.151 0.000 2.338 240 W HA -0.208 4.452 4.660 0.000 0.000 0.304 240 W C 2.578 179.016 176.519 -0.135 0.000 1.212 240 W CA 1.462 58.791 57.345 -0.028 0.000 1.264 240 W CB -1.099 28.378 29.460 0.028 0.000 1.142 240 W HN -0.119 nan 8.180 nan 0.000 0.512 241 T N -0.012 114.634 114.554 0.153 0.000 2.684 241 T HA -0.271 4.079 4.350 0.000 0.000 0.267 241 T C 1.439 176.112 174.700 -0.045 0.000 1.036 241 T CA 1.862 63.984 62.100 0.037 0.000 1.148 241 T CB -0.362 68.522 68.868 0.027 0.000 0.863 241 T HN 0.055 nan 8.240 nan 0.000 0.436 242 E N 0.979 121.140 120.200 -0.065 0.000 2.072 242 E HA -0.015 4.335 4.350 0.000 0.000 0.191 242 E C 2.052 178.496 176.600 -0.261 0.000 0.985 242 E CA 0.728 57.064 56.400 -0.107 0.000 0.801 242 E CB -0.618 29.120 29.700 0.063 0.000 0.750 242 E HN 0.365 nan 8.360 nan 0.000 0.452 243 L N 0.407 121.382 121.223 -0.413 0.000 1.989 243 L HA -0.247 4.093 4.340 0.000 0.000 0.211 243 L C 2.219 178.922 176.870 -0.278 0.000 1.071 243 L CA 1.883 56.458 54.840 -0.442 0.000 0.749 243 L CB -0.325 41.429 42.059 -0.510 0.000 0.890 243 L HN 0.181 nan 8.230 nan 0.000 0.431 244 K N -0.377 119.915 120.400 -0.180 0.000 2.074 244 K HA -0.213 4.107 4.320 0.000 0.000 0.209 244 K C 1.977 178.470 176.600 -0.178 0.000 1.048 244 K CA 1.599 57.801 56.287 -0.142 0.000 0.926 244 K CB -0.262 32.187 32.500 -0.085 0.000 0.713 244 K HN 0.446 nan 8.250 nan 0.000 0.444 245 A N 1.079 123.780 122.820 -0.199 0.000 2.070 245 A HA -0.134 4.186 4.320 0.000 0.000 0.220 245 A C 1.724 179.004 177.584 -0.506 0.000 1.159 245 A CA 1.171 53.063 52.037 -0.241 0.000 0.656 245 A CB -0.204 18.691 19.000 -0.174 0.000 0.800 245 A HN 0.230 nan 8.150 nan 0.000 0.453 246 R N -1.222 118.953 120.500 -0.542 0.000 2.334 246 R HA 0.362 4.703 4.340 0.000 0.000 0.216 246 R C -0.339 175.705 176.300 -0.425 0.000 0.905 246 R CA -0.134 55.485 56.100 -0.801 0.000 1.064 246 R CB 0.078 30.075 30.300 -0.506 0.000 1.046 246 R HN 0.379 nan 8.270 nan 0.000 0.508 247 L N 0.930 121.990 121.223 -0.272 0.000 2.332 247 L HA 0.467 4.807 4.340 0.000 0.000 0.269 247 L C -2.205 174.620 176.870 -0.073 0.000 1.016 247 L CA -2.526 52.230 54.840 -0.139 0.000 0.809 247 L CB 0.918 42.901 42.059 -0.126 0.000 1.280 247 L HN -0.303 nan 8.230 nan 0.000 0.447 248 P HA 0.023 nan 4.420 nan 0.000 0.266 248 P C 0.090 177.370 177.300 -0.033 0.000 1.195 248 P CA 0.053 63.140 63.100 -0.023 0.000 0.768 248 P CB 0.930 32.617 31.700 -0.020 0.000 0.838 249 A N 4.254 127.057 122.820 -0.028 0.000 1.892 249 A HA -0.247 4.074 4.320 0.000 0.000 0.218 249 A C 1.883 179.448 177.584 -0.033 0.000 1.188 249 A CA 1.888 53.905 52.037 -0.032 0.000 0.631 249 A CB -1.001 17.983 19.000 -0.026 0.000 0.822 249 A HN 0.700 nan 8.150 nan 0.000 0.447 250 E N 0.118 120.302 120.200 -0.026 0.000 2.204 250 E HA -0.114 4.236 4.350 0.000 0.000 0.195 250 E C 1.840 178.427 176.600 -0.021 0.000 0.990 250 E CA 1.615 58.001 56.400 -0.023 0.000 0.821 250 E CB -0.726 28.964 29.700 -0.017 0.000 0.750 250 E HN 0.383 nan 8.360 nan 0.000 0.477 251 V N 1.805 121.706 119.914 -0.022 0.000 2.446 251 V HA -0.067 4.053 4.120 0.000 0.000 0.244 251 V C 2.682 178.756 176.094 -0.034 0.000 1.039 251 V CA 1.492 63.782 62.300 -0.017 0.000 1.045 251 V CB -0.639 31.177 31.823 -0.012 0.000 0.681 251 V HN 0.407 nan 8.190 nan 0.000 0.459 252 A N 1.034 123.823 122.820 -0.051 0.000 1.972 252 A HA -0.238 4.082 4.320 0.000 0.000 0.219 252 A C 2.135 179.677 177.584 -0.070 0.000 1.169 252 A CA 1.846 53.841 52.037 -0.070 0.000 0.635 252 A CB -0.430 18.523 19.000 -0.078 0.000 0.810 252 A HN 0.795 nan 8.150 nan 0.000 0.446 253 E N -0.464 119.703 120.200 -0.056 0.000 2.371 253 E HA -0.042 4.308 4.350 0.000 0.000 0.194 253 E C 1.322 177.888 176.600 -0.057 0.000 1.012 253 E CA 0.709 57.076 56.400 -0.056 0.000 0.860 253 E CB -0.112 29.562 29.700 -0.045 0.000 0.811 253 E HN 0.499 nan 8.360 nan 0.000 0.502 254 K N 0.591 120.962 120.400 -0.048 0.000 2.393 254 K HA 0.123 4.443 4.320 0.000 0.000 0.193 254 K C 0.329 176.899 176.600 -0.050 0.000 1.026 254 K CA -0.301 55.963 56.287 -0.040 0.000 1.064 254 K CB 0.233 32.722 32.500 -0.018 0.000 0.833 254 K HN 0.106 nan 8.250 nan 0.000 0.521 255 L N 2.181 123.358 121.223 -0.076 0.000 2.477 255 L HA 0.024 4.364 4.340 0.000 0.000 0.272 255 L C -0.527 176.233 176.870 -0.185 0.000 1.157 255 L CA 0.233 55.005 54.840 -0.114 0.000 0.889 255 L CB 0.705 42.669 42.059 -0.159 0.000 1.158 255 L HN -0.252 nan 8.230 nan 0.000 0.473 256 V N 5.305 125.116 119.914 -0.171 0.000 2.383 256 V HA 0.440 4.561 4.120 0.000 0.000 0.275 256 V C 0.608 176.455 176.094 -0.413 0.000 1.036 256 V CA -0.179 61.989 62.300 -0.220 0.000 0.889 256 V CB 1.076 32.832 31.823 -0.111 0.000 0.985 256 V HN 0.973 nan 8.190 nan 0.000 0.459 257 T N 1.968 116.131 114.554 -0.651 0.000 2.910 257 T HA 0.949 5.300 4.350 0.000 0.000 0.279 257 T C 0.134 174.459 174.700 -0.624 0.000 0.989 257 T CA -0.221 61.114 62.100 -1.276 0.000 0.968 257 T CB 2.055 69.881 68.868 -1.737 0.000 1.135 257 T HN 1.212 nan 8.240 nan 0.000 0.562 258 G N 0.028 108.582 108.800 -0.410 0.000 2.338 258 G HA2 0.527 4.488 3.960 0.000 0.000 0.295 258 G HA3 0.527 4.488 3.960 0.000 0.000 0.295 258 G C -3.367 171.713 174.900 0.300 0.000 1.461 258 G CA -1.082 44.019 45.100 0.002 0.000 0.817 258 G HN 0.716 nan 8.290 nan 0.000 0.556 259 P HA 0.268 nan 4.420 nan 0.000 0.268 259 P C 0.437 177.829 177.300 0.153 0.000 1.205 259 P CA 0.139 63.346 63.100 0.180 0.000 0.771 259 P CB 1.085 32.841 31.700 0.093 0.000 0.858 260 S N 2.262 118.012 115.700 0.084 0.000 2.565 260 S HA 0.215 4.685 4.470 0.000 0.000 0.276 260 S C 1.296 175.883 174.600 -0.022 0.000 1.326 260 S CA -0.713 57.480 58.200 -0.012 0.000 1.045 260 S CB 0.488 63.603 63.200 -0.141 0.000 0.918 260 S HN 0.366 nan 8.310 nan 0.000 0.505 261 L N 0.355 121.557 121.223 -0.035 0.000 2.249 261 L HA 0.370 4.710 4.340 0.000 0.000 0.207 261 L C 1.263 178.094 176.870 -0.064 0.000 1.090 261 L CA 0.665 55.482 54.840 -0.038 0.000 0.802 261 L CB -0.099 41.940 42.059 -0.034 0.000 0.947 261 L HN 0.722 nan 8.230 nan 0.000 0.453 262 E N 0.374 120.514 120.200 -0.100 0.000 2.372 262 E HA 0.376 4.727 4.350 0.000 0.000 0.279 262 E C -1.589 174.907 176.600 -0.173 0.000 0.946 262 E CA -0.457 55.874 56.400 -0.115 0.000 0.769 262 E CB 2.770 32.408 29.700 -0.104 0.000 1.230 262 E HN -0.111 nan 8.360 nan 0.000 0.442 263 K N 1.331 121.640 120.400 -0.152 0.000 2.535 263 K HA 0.481 4.801 4.320 0.000 0.000 0.251 263 K C -1.600 174.936 176.600 -0.106 0.000 0.942 263 K CA -0.454 55.721 56.287 -0.187 0.000 0.798 263 K CB 1.724 34.118 32.500 -0.176 0.000 1.267 263 K HN 0.652 nan 8.250 nan 0.000 0.434 264 S N 2.200 117.848 115.700 -0.087 0.000 2.578 264 S HA 0.542 5.012 4.470 0.000 0.000 0.272 264 S C -1.053 173.557 174.600 0.017 0.000 1.145 264 S CA -0.979 57.207 58.200 -0.023 0.000 0.835 264 S CB 0.871 64.065 63.200 -0.009 0.000 1.104 264 S HN 0.435 nan 8.310 nan 0.000 0.458 265 I N 1.473 122.064 120.570 0.035 0.000 2.378 265 I HA 0.650 4.820 4.170 0.000 0.000 0.291 265 I C 0.079 176.243 176.117 0.078 0.000 0.992 265 I CA -0.857 60.483 61.300 0.067 0.000 1.154 265 I CB 1.633 39.659 38.000 0.043 0.000 1.315 265 I HN 0.918 nan 8.210 nan 0.000 0.448 266 A N 9.148 132.034 122.820 0.109 0.000 2.287 266 A HA 0.726 5.046 4.320 0.000 0.000 0.317 266 A C -2.528 175.052 177.584 -0.006 0.000 1.220 266 A CA -1.556 50.504 52.037 0.039 0.000 0.835 266 A CB 0.527 19.541 19.000 0.022 0.000 1.180 266 A HN 0.411 nan 8.150 nan 0.000 0.500 267 P HA 0.374 nan 4.420 nan 0.000 0.277 267 P C -0.918 176.299 177.300 -0.139 0.000 1.240 267 P CA -0.296 62.776 63.100 -0.048 0.000 0.798 267 P CB 1.076 32.758 31.700 -0.030 0.000 0.979 268 L N 3.174 124.306 121.223 -0.152 0.000 2.325 268 L HA 0.585 4.925 4.340 0.000 0.000 0.279 268 L C 0.974 177.850 176.870 0.011 0.000 1.054 268 L CA 0.064 54.779 54.840 -0.208 0.000 0.804 268 L CB 0.705 42.533 42.059 -0.386 0.000 1.200 268 L HN 0.580 nan 8.230 nan 0.000 0.436 269 R N 0.843 121.358 120.500 0.024 0.000 2.664 269 R HA 0.704 5.044 4.340 0.000 0.000 0.266 269 R C -1.664 174.705 176.300 0.115 0.000 1.046 269 R CA -0.584 55.568 56.100 0.087 0.000 0.885 269 R CB 1.419 31.655 30.300 -0.106 0.000 1.254 269 R HN 0.464 nan 8.270 nan 0.000 0.465 270 S N 1.946 117.746 115.700 0.166 0.000 2.482 270 S HA 0.749 5.219 4.470 0.000 0.000 0.303 270 S C -1.726 172.987 174.600 0.188 0.000 1.091 270 S CA -0.506 57.794 58.200 0.167 0.000 1.057 270 S CB 1.004 64.337 63.200 0.222 0.000 1.031 270 S HN 0.450 nan 8.310 nan 0.000 0.485 271 F N 3.100 123.042 119.950 -0.014 0.000 2.623 271 F HA 0.621 5.148 4.527 0.000 0.000 0.323 271 F C -1.816 174.006 175.800 0.037 0.000 1.158 271 F CA -0.438 57.588 58.000 0.042 0.000 1.030 271 F CB 0.877 39.899 39.000 0.037 0.000 1.280 271 F HN 0.358 nan 8.300 nan 0.000 0.474 272 V N 6.246 125.832 119.914 -0.547 0.000 2.841 272 V HA 0.701 4.821 4.120 0.000 0.000 0.310 272 V C -1.366 174.521 176.094 -0.344 0.000 1.090 272 V CA -0.972 61.100 62.300 -0.379 0.000 0.930 272 V CB 1.845 33.339 31.823 -0.549 0.000 1.014 272 V HN 0.696 nan 8.190 nan 0.000 0.425 273 V N 3.353 123.185 119.914 -0.137 0.000 2.656 273 V HA 0.662 4.782 4.120 0.000 0.000 0.307 273 V C -0.823 175.351 176.094 0.132 0.000 1.051 273 V CA -0.129 62.168 62.300 -0.005 0.000 0.893 273 V CB 2.120 33.961 31.823 0.031 0.000 0.999 273 V HN 1.033 nan 8.190 nan 0.000 0.426 274 E N 7.944 128.270 120.200 0.210 0.000 2.246 274 E HA 0.472 4.822 4.350 0.000 0.000 0.266 274 E C -2.655 174.029 176.600 0.139 0.000 0.880 274 E CA -1.699 54.823 56.400 0.202 0.000 0.762 274 E CB 2.776 32.663 29.700 0.310 0.000 1.180 274 E HN 0.535 nan 8.360 nan 0.000 0.416 275 P HA 0.193 nan 4.420 nan 0.000 0.302 275 P C -0.109 177.264 177.300 0.120 0.000 1.307 275 P CA -0.347 62.822 63.100 0.115 0.000 0.754 275 P CB 0.980 32.748 31.700 0.112 0.000 1.298 276 M N -1.258 118.431 119.600 0.148 0.000 2.576 276 M HA 0.156 4.636 4.480 0.000 0.000 0.322 276 M C 0.335 176.794 176.300 0.265 0.000 1.184 276 M CA 0.171 55.587 55.300 0.193 0.000 0.967 276 M CB 0.088 32.803 32.600 0.192 0.000 1.372 276 M HN 0.329 nan 8.290 nan 0.000 0.509 277 Q N -1.098 118.811 119.800 0.182 0.000 2.534 277 Q HA 0.489 4.829 4.340 0.000 0.000 0.290 277 Q C -1.329 174.701 176.000 0.051 0.000 0.991 277 Q CA -1.051 54.790 55.803 0.063 0.000 0.783 277 Q CB 1.947 30.730 28.738 0.075 0.000 1.470 277 Q HN 0.233 nan 8.270 nan 0.000 0.406 278 H N -0.494 118.453 119.070 -0.205 0.000 3.287 278 H HA 0.455 5.012 4.556 0.000 0.000 0.330 278 H C 0.256 175.466 175.328 -0.197 0.000 1.064 278 H CA 1.012 56.972 56.048 -0.145 0.000 1.544 278 H CB 0.951 30.655 29.762 -0.096 0.000 1.918 278 H HN 1.120 nan 8.280 nan 0.000 0.477 279 G N 4.237 112.757 108.800 -0.465 0.000 2.602 279 G HA2 -0.359 3.601 3.960 0.000 0.000 0.310 279 G HA3 -0.359 3.601 3.960 0.000 0.000 0.310 279 G C 0.824 175.531 174.900 -0.320 0.000 1.183 279 G CA 0.359 45.226 45.100 -0.388 0.000 0.979 279 G HN 0.572 nan 8.290 nan 0.000 0.545 280 R N 0.048 120.406 120.500 -0.237 0.000 2.317 280 R HA 0.286 4.626 4.340 0.000 0.000 0.208 280 R C 0.666 176.846 176.300 -0.199 0.000 0.914 280 R CA 0.035 56.082 56.100 -0.088 0.000 1.060 280 R CB -0.353 29.940 30.300 -0.013 0.000 1.015 280 R HN 0.422 nan 8.270 nan 0.000 0.498 281 L N 0.705 121.694 121.223 -0.390 0.000 2.282 281 L HA 0.456 4.796 4.340 0.000 0.000 0.288 281 L C -1.141 175.385 176.870 -0.573 0.000 1.033 281 L CA -0.424 54.248 54.840 -0.280 0.000 0.807 281 L CB 0.638 42.636 42.059 -0.102 0.000 1.209 281 L HN -0.175 nan 8.230 nan 0.000 0.423 282 F N 5.446 125.386 119.950 -0.017 0.000 2.493 282 F HA 0.517 5.044 4.527 0.000 0.000 0.329 282 F C -0.374 175.421 175.800 -0.009 0.000 1.126 282 F CA -0.666 57.284 58.000 -0.085 0.000 0.937 282 F CB 1.411 40.169 39.000 -0.404 0.000 1.146 282 F HN 0.230 nan 8.300 nan 0.000 0.442 283 L N 3.509 124.879 121.223 0.246 0.000 2.350 283 L HA 0.844 5.184 4.340 0.000 0.000 0.275 283 L C 0.002 177.021 176.870 0.247 0.000 1.099 283 L CA -0.718 54.231 54.840 0.181 0.000 0.808 283 L CB 1.305 43.442 42.059 0.130 0.000 1.149 283 L HN 0.770 nan 8.230 nan 0.000 0.442 284 A N 1.693 124.591 122.820 0.129 0.000 2.515 284 A HA 0.821 5.141 4.320 0.000 0.000 0.298 284 A C 0.072 177.649 177.584 -0.012 0.000 1.059 284 A CA 0.135 52.246 52.037 0.122 0.000 0.698 284 A CB 1.527 20.619 19.000 0.152 0.000 1.289 284 A HN 0.995 nan 8.150 nan 0.000 0.404 285 G N 1.363 110.123 108.800 -0.067 0.000 2.539 285 G HA2 -0.227 3.733 3.960 0.000 0.000 0.256 285 G HA3 -0.227 3.733 3.960 0.000 0.000 0.256 285 G C 0.306 175.019 174.900 -0.312 0.000 1.233 285 G CA 0.767 45.806 45.100 -0.101 0.000 0.936 285 G HN 0.833 nan 8.290 nan 0.000 0.571 286 D N 0.938 121.272 120.400 -0.109 0.000 2.351 286 D HA 0.197 4.837 4.640 0.000 0.000 0.216 286 D C 2.561 178.838 176.300 -0.038 0.000 0.968 286 D CA 1.789 55.754 54.000 -0.057 0.000 0.899 286 D CB -0.537 40.272 40.800 0.014 0.000 0.907 286 D HN 0.855 nan 8.370 nan 0.000 0.514 287 A N 0.242 123.018 122.820 -0.075 0.000 2.015 287 A HA 0.104 4.424 4.320 0.000 0.000 0.219 287 A C 2.146 179.722 177.584 -0.014 0.000 1.163 287 A CA 1.687 53.693 52.037 -0.051 0.000 0.646 287 A CB -0.117 18.861 19.000 -0.036 0.000 0.806 287 A HN 0.239 nan 8.150 nan 0.000 0.448 288 A N -1.198 121.557 122.820 -0.109 0.000 2.085 288 A HA 0.462 4.782 4.320 0.000 0.000 0.208 288 A C 0.616 178.269 177.584 0.116 0.000 1.191 288 A CA 0.984 53.000 52.037 -0.034 0.000 0.799 288 A CB 0.009 18.941 19.000 -0.112 0.000 0.877 288 A HN 0.831 nan 8.150 nan 0.000 0.473 289 H N -2.655 116.566 119.070 0.252 0.000 3.068 289 H HA 0.697 5.254 4.556 0.000 0.000 0.342 289 H C -1.476 173.950 175.328 0.163 0.000 1.284 289 H CA -1.335 54.865 56.048 0.254 0.000 1.181 289 H CB 0.369 30.126 29.762 -0.009 0.000 1.898 289 H HN -0.057 nan 8.280 nan 0.000 0.540 290 I N 2.450 123.214 120.570 0.323 0.000 2.545 290 I HA 0.477 4.647 4.170 0.000 0.000 0.292 290 I C -0.268 175.874 176.117 0.041 0.000 1.040 290 I CA -0.996 60.350 61.300 0.076 0.000 1.068 290 I CB 1.912 39.796 38.000 -0.192 0.000 1.251 290 I HN 0.678 nan 8.210 nan 0.000 0.424 291 V N 3.810 123.714 119.914 -0.017 0.000 2.769 291 V HA 0.641 4.761 4.120 0.000 0.000 0.312 291 V C -2.670 173.352 176.094 -0.120 0.000 1.061 291 V CA -2.489 59.787 62.300 -0.041 0.000 0.931 291 V CB 1.621 33.418 31.823 -0.044 0.000 1.010 291 V HN 0.487 nan 8.190 nan 0.000 0.433 292 P HA 0.230 nan 4.420 nan 0.000 0.269 292 P C -2.026 175.039 177.300 -0.393 0.000 1.209 292 P CA -1.199 61.688 63.100 -0.354 0.000 0.776 292 P CB 0.158 31.574 31.700 -0.474 0.000 0.876 293 P HA -0.130 nan 4.420 nan 0.000 0.228 293 P C 0.855 177.992 177.300 -0.273 0.000 1.151 293 P CA 1.243 64.010 63.100 -0.554 0.000 0.770 293 P CB -0.462 30.702 31.700 -0.892 0.000 0.786 294 T N -0.341 114.072 114.554 -0.234 0.000 2.737 294 T HA -0.134 4.216 4.350 0.000 0.000 0.269 294 T C 2.033 176.845 174.700 0.187 0.000 1.040 294 T CA 1.919 64.143 62.100 0.207 0.000 1.142 294 T CB -1.034 67.841 68.868 0.011 0.000 0.861 294 T HN 0.257 nan 8.240 nan 0.000 0.456 295 G N 0.075 108.886 108.800 0.019 0.000 3.042 295 G HA2 0.403 4.363 3.960 0.000 0.000 0.212 295 G HA3 0.403 4.363 3.960 0.000 0.000 0.212 295 G C 0.753 175.730 174.900 0.128 0.000 1.166 295 G CA 0.215 45.359 45.100 0.073 0.000 0.767 295 G HN 0.818 nan 8.290 nan 0.000 0.546 296 A N -0.075 122.811 122.820 0.110 0.000 2.687 296 A HA -0.153 4.167 4.320 0.000 0.000 0.299 296 A C 1.601 179.184 177.584 -0.002 0.000 1.497 296 A CA 1.444 53.517 52.037 0.060 0.000 0.751 296 A CB -1.431 17.613 19.000 0.072 0.000 1.048 296 A HN 0.316 nan 8.150 nan 0.000 0.464 297 K N -1.218 119.187 120.400 0.008 0.000 2.367 297 K HA 0.135 4.455 4.320 0.000 0.000 0.195 297 K C 2.180 178.778 176.600 -0.003 0.000 1.060 297 K CA 0.934 57.223 56.287 0.003 0.000 1.022 297 K CB -0.354 32.163 32.500 0.028 0.000 0.894 297 K HN 0.653 nan 8.250 nan 0.000 0.540 298 G N 2.476 111.275 108.800 -0.002 0.000 2.586 298 G HA2 -0.286 3.675 3.960 0.000 0.000 0.218 298 G HA3 -0.286 3.675 3.960 0.000 0.000 0.218 298 G C 1.464 176.395 174.900 0.052 0.000 1.216 298 G CA 1.078 46.192 45.100 0.024 0.000 0.786 298 G HN 0.247 nan 8.290 nan 0.000 0.583 299 L N 1.118 122.365 121.223 0.041 0.000 2.083 299 L HA 0.027 4.367 4.340 0.000 0.000 0.209 299 L C 2.291 179.195 176.870 0.057 0.000 1.083 299 L CA 1.843 56.714 54.840 0.052 0.000 0.752 299 L CB -0.624 41.463 42.059 0.048 0.000 0.899 299 L HN 0.150 nan 8.230 nan 0.000 0.433 300 N N -0.396 118.330 118.700 0.043 0.000 2.223 300 N HA -0.152 4.588 4.740 0.000 0.000 0.185 300 N C 1.895 177.417 175.510 0.021 0.000 1.016 300 N CA 1.536 54.613 53.050 0.045 0.000 0.863 300 N CB -0.199 38.307 38.487 0.030 0.000 0.983 300 N HN 0.417 nan 8.380 nan 0.000 0.429 301 L N 0.696 121.921 121.223 0.003 0.000 2.109 301 L HA -0.008 4.332 4.340 0.000 0.000 0.207 301 L C 2.457 179.362 176.870 0.058 0.000 1.086 301 L CA 0.517 55.331 54.840 -0.042 0.000 0.760 301 L CB -0.378 41.590 42.059 -0.151 0.000 0.910 301 L HN 0.080 nan 8.230 nan 0.000 0.437 302 A N 0.292 123.186 122.820 0.122 0.000 1.908 302 A HA -0.231 4.089 4.320 0.000 0.000 0.218 302 A C 2.533 180.161 177.584 0.074 0.000 1.181 302 A CA 1.852 53.959 52.037 0.117 0.000 0.627 302 A CB -0.696 18.357 19.000 0.090 0.000 0.818 302 A HN 0.407 nan 8.150 nan 0.000 0.445 303 A N 0.359 123.216 122.820 0.062 0.000 1.883 303 A HA -0.143 4.177 4.320 0.000 0.000 0.217 303 A C 2.524 180.117 177.584 0.016 0.000 1.186 303 A CA 2.624 54.708 52.037 0.077 0.000 0.624 303 A CB -1.069 18.010 19.000 0.133 0.000 0.822 303 A HN 1.015 nan 8.150 nan 0.000 0.444 304 S N -0.058 115.544 115.700 -0.164 0.000 2.402 304 S HA -0.149 4.321 4.470 0.000 0.000 0.229 304 S C 1.399 175.871 174.600 -0.212 0.000 1.021 304 S CA 1.282 59.176 58.200 -0.510 0.000 0.974 304 S CB -0.456 62.222 63.200 -0.869 0.000 0.800 304 S HN 0.506 nan 8.310 nan 0.000 0.484 305 D N 1.803 122.171 120.400 -0.052 0.000 2.084 305 D HA -0.026 4.615 4.640 0.000 0.000 0.194 305 D C 2.156 178.562 176.300 0.176 0.000 0.990 305 D CA 1.008 55.056 54.000 0.080 0.000 0.826 305 D CB -0.687 40.218 40.800 0.175 0.000 0.971 305 D HN 0.286 nan 8.370 nan 0.000 0.453 306 V N 0.636 120.625 119.914 0.126 0.000 2.332 306 V HA -0.231 3.889 4.120 0.000 0.000 0.248 306 V C 2.583 178.774 176.094 0.161 0.000 1.055 306 V CA 1.946 64.322 62.300 0.125 0.000 1.038 306 V CB -0.502 31.372 31.823 0.084 0.000 0.651 306 V HN 0.204 nan 8.190 nan 0.000 0.450 307 S N -0.721 115.072 115.700 0.156 0.000 2.368 307 S HA -0.210 4.260 4.470 0.000 0.000 0.225 307 S C 2.067 176.800 174.600 0.222 0.000 1.030 307 S CA 2.311 60.659 58.200 0.247 0.000 0.999 307 S CB -0.347 63.039 63.200 0.310 0.000 0.844 307 S HN 0.711 nan 8.310 nan 0.000 0.459 308 T N 2.625 117.263 114.554 0.139 0.000 2.737 308 T HA -0.033 4.317 4.350 0.000 0.000 0.265 308 T C 1.710 176.498 174.700 0.146 0.000 1.038 308 T CA 1.387 63.564 62.100 0.128 0.000 1.144 308 T CB -0.567 68.353 68.868 0.086 0.000 0.866 308 T HN 0.302 nan 8.240 nan 0.000 0.434 309 L N 0.640 121.979 121.223 0.193 0.000 2.012 309 L HA -0.068 4.272 4.340 0.000 0.000 0.210 309 L C 2.210 179.026 176.870 -0.089 0.000 1.073 309 L CA 1.703 56.493 54.840 -0.083 0.000 0.748 309 L CB -0.971 40.964 42.059 -0.206 0.000 0.891 309 L HN 0.350 nan 8.230 nan 0.000 0.431 310 Y N 0.568 120.828 120.300 -0.066 0.000 2.097 310 Y HA -0.280 4.270 4.550 0.000 0.000 0.282 310 Y C 2.650 178.528 175.900 -0.036 0.000 1.152 310 Y CA 2.086 60.159 58.100 -0.044 0.000 1.136 310 Y CB -0.459 38.003 38.460 0.002 0.000 0.975 310 Y HN 0.139 nan 8.280 nan 0.000 0.498 311 R N -0.043 120.257 120.500 -0.332 0.000 2.120 311 R HA -0.105 4.236 4.340 0.000 0.000 0.234 311 R C 2.304 178.447 176.300 -0.261 0.000 1.123 311 R CA 1.642 57.501 56.100 -0.402 0.000 0.975 311 R CB -0.365 29.839 30.300 -0.159 0.000 0.866 311 R HN 0.412 nan 8.270 nan 0.000 0.446 312 L N 0.065 121.171 121.223 -0.194 0.000 2.179 312 L HA -0.093 4.247 4.340 0.000 0.000 0.208 312 L C 2.124 178.842 176.870 -0.253 0.000 1.096 312 L CA 0.810 55.533 54.840 -0.196 0.000 0.779 312 L CB -0.215 41.730 42.059 -0.190 0.000 0.922 312 L HN 0.183 nan 8.230 nan 0.000 0.443 313 L N -0.646 120.412 121.223 -0.275 0.000 2.141 313 L HA -0.200 4.140 4.340 0.000 0.000 0.209 313 L C 2.468 179.319 176.870 -0.032 0.000 1.094 313 L CA 0.903 55.624 54.840 -0.199 0.000 0.763 313 L CB -0.243 41.748 42.059 -0.113 0.000 0.908 313 L HN 0.278 nan 8.230 nan 0.000 0.437 314 L N -0.218 120.920 121.223 -0.143 0.000 2.017 314 L HA -0.239 4.101 4.340 0.000 0.000 0.208 314 L C 2.659 179.494 176.870 -0.059 0.000 1.073 314 L CA 1.526 56.300 54.840 -0.111 0.000 0.745 314 L CB -0.219 41.662 42.059 -0.297 0.000 0.894 314 L HN 0.251 nan 8.230 nan 0.000 0.432 315 K N -0.475 119.862 120.400 -0.105 0.000 2.097 315 K HA -0.159 4.162 4.320 0.000 0.000 0.206 315 K C 2.074 178.634 176.600 -0.067 0.000 1.049 315 K CA 1.272 57.513 56.287 -0.076 0.000 0.933 315 K CB -0.186 32.264 32.500 -0.084 0.000 0.717 315 K HN 0.330 nan 8.250 nan 0.000 0.442 316 A N 0.737 123.489 122.820 -0.113 0.000 1.877 316 A HA -0.165 4.155 4.320 0.000 0.000 0.216 316 A C 1.897 179.380 177.584 -0.168 0.000 1.186 316 A CA 1.312 53.246 52.037 -0.170 0.000 0.620 316 A CB -0.630 18.186 19.000 -0.306 0.000 0.822 316 A HN 0.224 nan 8.150 nan 0.000 0.443 317 Y N -0.973 119.323 120.300 -0.006 0.000 2.153 317 Y HA -0.009 4.541 4.550 0.000 0.000 0.289 317 Y C 2.635 178.536 175.900 0.003 0.000 1.119 317 Y CA 1.704 59.816 58.100 0.020 0.000 1.116 317 Y CB -0.403 38.070 38.460 0.023 0.000 1.004 317 Y HN 0.238 nan 8.280 nan 0.000 0.501 318 R N 0.523 121.116 120.500 0.155 0.000 2.092 318 R HA -0.119 4.221 4.340 0.000 0.000 0.231 318 R C 0.828 177.151 176.300 0.038 0.000 1.119 318 R CA 1.852 57.997 56.100 0.075 0.000 0.970 318 R CB -0.017 30.305 30.300 0.037 0.000 0.864 318 R HN 0.409 nan 8.270 nan 0.000 0.440 319 E N -1.733 118.478 120.200 0.017 0.000 2.603 319 E HA 0.167 4.517 4.350 0.000 0.000 0.211 319 E C 0.240 176.837 176.600 -0.005 0.000 0.995 319 E CA 0.299 56.700 56.400 0.002 0.000 0.990 319 E CB 1.442 31.135 29.700 -0.011 0.000 1.036 319 E HN 0.503 nan 8.360 nan 0.000 0.475 320 G N 2.787 111.582 108.800 -0.007 0.000 2.233 320 G HA2 -0.362 3.599 3.960 0.000 0.000 0.270 320 G HA3 -0.362 3.599 3.960 0.000 0.000 0.270 320 G C 0.439 175.321 174.900 -0.029 0.000 1.011 320 G CA 0.188 45.276 45.100 -0.020 0.000 0.762 320 G HN 0.220 nan 8.290 nan 0.000 0.511 321 R N 0.395 120.871 120.500 -0.039 0.000 4.394 321 R HA 0.314 4.655 4.340 0.000 0.000 0.257 321 R C 2.038 178.309 176.300 -0.049 0.000 1.727 321 R CA 0.251 56.328 56.100 -0.037 0.000 1.497 321 R CB 0.056 30.335 30.300 -0.034 0.000 1.406 321 R HN 0.273 nan 8.270 nan 0.000 0.745 322 G N 1.352 110.126 108.800 -0.043 0.000 2.479 322 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 322 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 322 G C 1.002 175.902 174.900 0.001 0.000 1.115 322 G CA 0.493 45.576 45.100 -0.029 0.000 0.757 322 G HN 0.378 nan 8.290 nan 0.000 0.560 323 E N 0.678 120.880 120.200 0.004 0.000 2.153 323 E HA -0.074 4.276 4.350 0.000 0.000 0.194 323 E C 2.323 178.934 176.600 0.018 0.000 0.988 323 E CA 0.412 56.824 56.400 0.019 0.000 0.811 323 E CB -0.447 29.261 29.700 0.013 0.000 0.746 323 E HN 0.440 nan 8.360 nan 0.000 0.466 324 L N 0.380 121.598 121.223 -0.007 0.000 2.129 324 L HA -0.205 4.135 4.340 0.000 0.000 0.212 324 L C 2.212 179.083 176.870 0.000 0.000 1.087 324 L CA 0.915 55.749 54.840 -0.011 0.000 0.757 324 L CB -0.515 41.521 42.059 -0.038 0.000 0.896 324 L HN 0.192 nan 8.230 nan 0.000 0.434 325 L N -0.598 120.613 121.223 -0.019 0.000 2.261 325 L HA -0.202 4.138 4.340 0.000 0.000 0.216 325 L C 2.581 179.559 176.870 0.180 0.000 1.114 325 L CA 0.779 55.617 54.840 -0.003 0.000 0.777 325 L CB -0.512 41.515 42.059 -0.055 0.000 0.910 325 L HN 0.279 nan 8.230 nan 0.000 0.440 326 E N 0.392 120.679 120.200 0.145 0.000 2.204 326 E HA -0.174 4.176 4.350 0.000 0.000 0.195 326 E C 2.030 178.720 176.600 0.150 0.000 0.990 326 E CA 0.927 57.417 56.400 0.151 0.000 0.821 326 E CB -0.031 29.724 29.700 0.092 0.000 0.750 326 E HN 0.529 nan 8.360 nan 0.000 0.477 327 R N -0.495 120.080 120.500 0.125 0.000 2.310 327 R HA -0.022 4.318 4.340 0.000 0.000 0.202 327 R C 1.893 178.269 176.300 0.127 0.000 0.933 327 R CA -0.044 56.115 56.100 0.099 0.000 1.054 327 R CB -0.226 30.107 30.300 0.056 0.000 0.985 327 R HN 0.186 nan 8.270 nan 0.000 0.489 328 Y N 2.123 122.458 120.300 0.059 0.000 2.040 328 Y HA -0.345 4.205 4.550 0.000 0.000 0.275 328 Y C 2.276 178.221 175.900 0.075 0.000 1.171 328 Y CA 1.982 60.117 58.100 0.058 0.000 1.123 328 Y CB -0.378 38.152 38.460 0.116 0.000 0.963 328 Y HN -0.087 nan 8.280 nan 0.000 0.493 329 S N 0.285 115.998 115.700 0.022 0.000 2.368 329 S HA -0.219 4.252 4.470 0.000 0.000 0.225 329 S C 2.272 176.823 174.600 -0.081 0.000 1.030 329 S CA 1.142 59.294 58.200 -0.080 0.000 0.999 329 S CB -0.939 62.308 63.200 0.079 0.000 0.844 329 S HN 0.667 nan 8.310 nan 0.000 0.459 330 A N 1.443 124.252 122.820 -0.018 0.000 1.877 330 A HA -0.061 4.259 4.320 0.000 0.000 0.216 330 A C 2.086 179.643 177.584 -0.044 0.000 1.186 330 A CA 1.275 53.305 52.037 -0.012 0.000 0.620 330 A CB -0.732 18.274 19.000 0.010 0.000 0.822 330 A HN 0.477 nan 8.150 nan 0.000 0.443 331 I N -0.597 119.932 120.570 -0.068 0.000 2.142 331 I HA -0.334 3.837 4.170 0.000 0.000 0.240 331 I C 2.577 178.612 176.117 -0.136 0.000 1.078 331 I CA 1.373 62.624 61.300 -0.081 0.000 1.343 331 I CB -0.543 37.418 38.000 -0.065 0.000 1.046 331 I HN 0.387 nan 8.210 nan 0.000 0.405 332 C N 0.645 119.799 119.300 -0.243 0.000 2.432 332 C HA -0.127 4.333 4.460 0.000 0.000 0.277 332 C C 2.740 177.618 174.990 -0.186 0.000 1.249 332 C CA 0.467 59.324 59.018 -0.268 0.000 1.725 332 C CB -1.035 26.437 27.740 -0.446 0.000 2.028 332 C HN 0.454 nan 8.230 nan 0.000 0.477 333 L N 0.291 121.433 121.223 -0.135 0.000 2.127 333 L HA -0.193 4.147 4.340 0.000 0.000 0.211 333 L C 2.894 179.773 176.870 0.014 0.000 1.089 333 L CA 1.434 56.236 54.840 -0.063 0.000 0.757 333 L CB -0.603 41.480 42.059 0.040 0.000 0.899 333 L HN 0.393 nan 8.230 nan 0.000 0.434 334 R N -0.409 120.091 120.500 -0.000 0.000 2.073 334 R HA -0.186 4.154 4.340 0.000 0.000 0.234 334 R C 2.438 178.738 176.300 -0.001 0.000 1.134 334 R CA 1.534 57.648 56.100 0.023 0.000 0.952 334 R CB -0.286 30.011 30.300 -0.004 0.000 0.850 334 R HN 0.278 nan 8.270 nan 0.000 0.433 335 R N 0.779 121.240 120.500 -0.065 0.000 2.090 335 R HA -0.045 4.295 4.340 0.000 0.000 0.228 335 R C 2.221 178.442 176.300 -0.132 0.000 1.110 335 R CA 1.092 57.138 56.100 -0.090 0.000 0.973 335 R CB -0.139 30.079 30.300 -0.136 0.000 0.869 335 R HN 0.149 nan 8.270 nan 0.000 0.440 336 I N -0.712 119.725 120.570 -0.222 0.000 2.179 336 I HA -0.305 3.865 4.170 0.000 0.000 0.242 336 I C 1.816 177.721 176.117 -0.353 0.000 1.088 336 I CA 1.540 62.608 61.300 -0.388 0.000 1.357 336 I CB -0.327 37.343 38.000 -0.549 0.000 1.051 336 I HN 0.324 nan 8.210 nan 0.000 0.409 337 W N 1.322 122.535 121.300 -0.145 0.000 2.363 337 W HA -0.176 4.484 4.660 0.000 0.000 0.296 337 W C 2.622 179.098 176.519 -0.071 0.000 1.212 337 W CA 0.934 58.201 57.345 -0.130 0.000 1.260 337 W CB -0.094 29.268 29.460 -0.163 0.000 1.131 337 W HN -0.032 nan 8.180 nan 0.000 0.530 338 K N -0.361 120.124 120.400 0.141 0.000 2.097 338 K HA -0.092 4.228 4.320 0.000 0.000 0.205 338 K C 2.196 178.870 176.600 0.123 0.000 1.050 338 K CA 1.301 57.656 56.287 0.114 0.000 0.938 338 K CB -0.412 32.120 32.500 0.054 0.000 0.718 338 K HN 0.091 nan 8.250 nan 0.000 0.442 339 A N 1.330 124.181 122.820 0.053 0.000 1.968 339 A HA -0.122 4.198 4.320 0.000 0.000 0.217 339 A C 1.839 179.501 177.584 0.130 0.000 1.169 339 A CA 1.113 53.203 52.037 0.089 0.000 0.638 339 A CB -0.139 18.850 19.000 -0.019 0.000 0.812 339 A HN 0.147 nan 8.150 nan 0.000 0.446 340 E N -0.233 119.993 120.200 0.044 0.000 2.072 340 E HA -0.181 4.169 4.350 0.000 0.000 0.191 340 E C 2.203 178.964 176.600 0.269 0.000 0.985 340 E CA 0.881 57.325 56.400 0.072 0.000 0.801 340 E CB -0.301 29.339 29.700 -0.099 0.000 0.750 340 E HN 0.623 nan 8.360 nan 0.000 0.452 341 R N 0.078 120.765 120.500 0.313 0.000 2.075 341 R HA -0.139 4.201 4.340 0.000 0.000 0.232 341 R C 2.308 178.956 176.300 0.580 0.000 1.126 341 R CA 1.030 57.385 56.100 0.425 0.000 0.963 341 R CB -0.373 30.105 30.300 0.297 0.000 0.858 341 R HN 0.119 nan 8.270 nan 0.000 0.435 342 F N 1.329 121.443 119.950 0.274 0.000 2.146 342 F HA -0.110 4.417 4.527 0.000 0.000 0.298 342 F C 2.192 178.148 175.800 0.260 0.000 1.096 342 F CA 1.747 59.891 58.000 0.240 0.000 1.275 342 F CB -0.360 38.713 39.000 0.121 0.000 1.008 342 F HN -0.048 nan 8.300 nan 0.000 0.480 343 S N -0.348 115.405 115.700 0.089 0.000 2.402 343 S HA -0.227 4.243 4.470 0.000 0.000 0.229 343 S C 1.577 176.153 174.600 -0.040 0.000 1.021 343 S CA 1.199 59.353 58.200 -0.077 0.000 0.974 343 S CB -0.948 62.259 63.200 0.011 0.000 0.800 343 S HN 0.750 nan 8.310 nan 0.000 0.484 344 W N 1.113 122.422 121.300 0.015 0.000 2.379 344 W HA -0.114 4.546 4.660 0.000 0.000 0.307 344 W C 1.949 178.510 176.519 0.069 0.000 1.200 344 W CA 0.980 58.380 57.345 0.092 0.000 1.297 344 W CB -0.713 28.855 29.460 0.180 0.000 1.140 344 W HN 0.367 nan 8.180 nan 0.000 0.507 345 W N 1.116 122.101 121.300 -0.525 0.000 2.354 345 W HA -0.250 4.410 4.660 0.000 0.000 0.315 345 W C 2.397 178.558 176.519 -0.597 0.000 1.206 345 W CA 2.856 59.716 57.345 -0.807 0.000 1.290 345 W CB -0.763 28.474 29.460 -0.370 0.000 1.152 345 W HN -0.201 nan 8.180 nan 0.000 0.489 346 M N 0.116 119.434 119.600 -0.470 0.000 2.106 346 M HA -0.216 4.264 4.480 0.000 0.000 0.259 346 M C 1.835 177.847 176.300 -0.481 0.000 1.068 346 M CA 2.341 57.290 55.300 -0.585 0.000 1.100 346 M CB -1.817 30.457 32.600 -0.542 0.000 1.351 346 M HN 0.007 nan 8.290 nan 0.000 0.404 347 T N 0.678 115.005 114.554 -0.379 0.000 2.746 347 T HA -0.094 4.256 4.350 0.000 0.000 0.267 347 T C 1.926 176.579 174.700 -0.079 0.000 1.039 347 T CA 1.957 63.912 62.100 -0.241 0.000 1.142 347 T CB -0.315 68.266 68.868 -0.478 0.000 0.866 347 T HN 0.607 nan 8.240 nan 0.000 0.444 348 S N 1.702 117.220 115.700 -0.303 0.000 2.428 348 S HA -0.063 4.407 4.470 0.000 0.000 0.230 348 S C 2.207 176.660 174.600 -0.245 0.000 1.014 348 S CA 1.021 59.111 58.200 -0.184 0.000 0.957 348 S CB -0.695 62.151 63.200 -0.589 0.000 0.784 348 S HN 0.488 nan 8.310 nan 0.000 0.499 349 V N -1.380 118.195 119.914 -0.565 0.000 3.354 349 V HA 0.383 4.504 4.120 0.000 0.000 0.258 349 V C 1.823 177.726 176.094 -0.319 0.000 1.159 349 V CA 0.562 62.536 62.300 -0.542 0.000 1.125 349 V CB -0.752 30.491 31.823 -0.968 0.000 0.774 349 V HN 0.467 nan 8.190 nan 0.000 0.464 350 L N -0.748 120.325 121.223 -0.249 0.000 2.590 350 L HA 0.415 4.755 4.340 0.000 0.000 0.227 350 L C 0.705 177.443 176.870 -0.221 0.000 1.099 350 L CA 0.067 54.806 54.840 -0.169 0.000 0.872 350 L CB -0.110 41.861 42.059 -0.148 0.000 1.088 350 L HN 0.382 nan 8.230 nan 0.000 0.479 351 H N -0.528 118.427 119.070 -0.192 0.000 2.525 351 H HA 0.390 4.946 4.556 0.000 0.000 0.340 351 H C -0.207 174.966 175.328 -0.257 0.000 1.168 351 H CA -0.709 55.103 56.048 -0.393 0.000 1.247 351 H CB 1.130 30.319 29.762 -0.956 0.000 1.568 351 H HN -0.143 nan 8.280 nan 0.000 0.536 352 R N 2.527 122.891 120.500 -0.227 0.000 2.207 352 R HA 0.227 4.567 4.340 0.000 0.000 0.334 352 R C -1.365 174.882 176.300 -0.089 0.000 1.013 352 R CA -0.413 55.657 56.100 -0.052 0.000 0.858 352 R CB 0.044 30.324 30.300 -0.033 0.000 1.094 352 R HN 0.372 nan 8.270 nan 0.000 0.457 353 F N 5.768 125.800 119.950 0.136 0.000 2.399 353 F HA 0.396 4.923 4.527 0.000 0.000 0.334 353 F C -1.358 174.552 175.800 0.184 0.000 1.097 353 F CA -2.222 55.933 58.000 0.258 0.000 1.076 353 F CB 1.197 40.342 39.000 0.241 0.000 1.162 353 F HN 0.462 nan 8.300 nan 0.000 0.495 354 P HA 0.043 nan 4.420 nan 0.000 0.271 354 P C -0.837 176.589 177.300 0.209 0.000 1.218 354 P CA -0.060 63.178 63.100 0.229 0.000 0.780 354 P CB 0.683 32.502 31.700 0.197 0.000 0.901 355 D N -0.568 119.924 120.400 0.153 0.000 2.828 355 D HA -0.100 4.540 4.640 0.000 0.000 0.241 355 D C -0.596 175.780 176.300 0.127 0.000 1.142 355 D CA 1.091 55.165 54.000 0.123 0.000 0.755 355 D CB -1.974 38.889 40.800 0.106 0.000 1.014 355 D HN 0.335 nan 8.370 nan 0.000 0.420 356 T N 1.255 115.887 114.554 0.131 0.000 2.771 356 T HA 0.356 4.706 4.350 0.000 0.000 0.281 356 T C 0.432 175.190 174.700 0.097 0.000 0.982 356 T CA -0.940 61.231 62.100 0.118 0.000 0.978 356 T CB 1.750 70.699 68.868 0.136 0.000 0.930 356 T HN 0.193 nan 8.240 nan 0.000 0.447 357 D N 2.141 122.600 120.400 0.098 0.000 2.398 357 D HA 0.328 4.968 4.640 0.000 0.000 0.247 357 D C 1.413 177.777 176.300 0.107 0.000 1.227 357 D CA -0.666 53.395 54.000 0.102 0.000 0.980 357 D CB 0.421 41.289 40.800 0.113 0.000 1.106 357 D HN 0.407 nan 8.370 nan 0.000 0.493 358 A N 0.055 122.941 122.820 0.109 0.000 1.933 358 A HA -0.144 4.176 4.320 0.000 0.000 0.218 358 A C 1.948 179.604 177.584 0.120 0.000 1.175 358 A CA 1.235 53.332 52.037 0.099 0.000 0.628 358 A CB -1.092 17.965 19.000 0.095 0.000 0.814 358 A HN 0.579 nan 8.150 nan 0.000 0.444 359 F N 1.372 121.338 119.950 0.027 0.000 2.075 359 F HA -0.159 4.368 4.527 0.000 0.000 0.297 359 F C 2.603 178.418 175.800 0.025 0.000 1.113 359 F CA 1.954 59.969 58.000 0.025 0.000 1.218 359 F CB -0.436 38.577 39.000 0.022 0.000 0.984 359 F HN 0.204 nan 8.300 nan 0.000 0.472 360 S N 0.033 115.773 115.700 0.068 0.000 2.383 360 S HA -0.269 4.201 4.470 0.000 0.000 0.229 360 S C 1.853 176.406 174.600 -0.078 0.000 1.030 360 S CA 1.598 59.782 58.200 -0.026 0.000 1.002 360 S CB -0.488 62.743 63.200 0.052 0.000 0.829 360 S HN 0.534 nan 8.310 nan 0.000 0.467 361 Q N 0.347 120.130 119.800 -0.029 0.000 2.084 361 Q HA -0.001 4.339 4.340 0.000 0.000 0.202 361 Q C 2.462 178.425 176.000 -0.061 0.000 0.978 361 Q CA 0.838 56.629 55.803 -0.020 0.000 0.844 361 Q CB -0.087 28.660 28.738 0.015 0.000 0.898 361 Q HN 0.232 nan 8.270 nan 0.000 0.426 362 R N 0.414 120.852 120.500 -0.103 0.000 2.081 362 R HA -0.080 4.260 4.340 0.000 0.000 0.235 362 R C 2.138 178.334 176.300 -0.174 0.000 1.131 362 R CA 0.954 56.981 56.100 -0.122 0.000 0.960 362 R CB -0.415 29.801 30.300 -0.141 0.000 0.856 362 R HN 0.313 nan 8.270 nan 0.000 0.436 363 I N 1.076 121.467 120.570 -0.298 0.000 2.315 363 I HA -0.259 3.912 4.170 0.000 0.000 0.248 363 I C 2.550 178.596 176.117 -0.120 0.000 1.117 363 I CA 1.163 62.311 61.300 -0.253 0.000 1.404 363 I CB -1.020 36.776 38.000 -0.339 0.000 1.071 363 I HN 0.295 nan 8.210 nan 0.000 0.419 364 Q N 0.789 120.520 119.800 -0.115 0.000 2.050 364 Q HA -0.275 4.065 4.340 0.000 0.000 0.202 364 Q C 2.282 178.223 176.000 -0.098 0.000 0.980 364 Q CA 1.904 57.642 55.803 -0.107 0.000 0.840 364 Q CB -0.089 28.598 28.738 -0.085 0.000 0.898 364 Q HN 0.534 nan 8.270 nan 0.000 0.424 365 Q N -0.654 119.113 119.800 -0.056 0.000 2.079 365 Q HA -0.130 4.211 4.340 0.000 0.000 0.200 365 Q C 1.712 177.706 176.000 -0.010 0.000 0.974 365 Q CA 1.859 57.655 55.803 -0.011 0.000 0.840 365 Q CB 0.084 28.858 28.738 0.061 0.000 0.898 365 Q HN 0.409 nan 8.270 nan 0.000 0.430 366 T N 1.201 115.756 114.554 0.002 0.000 2.867 366 T HA -0.107 4.244 4.350 0.000 0.000 0.268 366 T C 1.434 176.198 174.700 0.107 0.000 1.057 366 T CA 1.044 63.172 62.100 0.047 0.000 1.136 366 T CB -0.087 68.788 68.868 0.013 0.000 0.874 366 T HN 0.314 nan 8.240 nan 0.000 0.466 367 E N 1.127 121.390 120.200 0.105 0.000 2.058 367 E HA -0.064 4.286 4.350 0.000 0.000 0.194 367 E C 2.314 179.083 176.600 0.283 0.000 0.997 367 E CA 0.882 57.461 56.400 0.298 0.000 0.801 367 E CB -0.380 29.427 29.700 0.179 0.000 0.746 367 E HN 0.468 nan 8.360 nan 0.000 0.450 368 L N 0.685 121.860 121.223 -0.080 0.000 1.994 368 L HA -0.208 4.132 4.340 0.000 0.000 0.208 368 L C 2.463 179.179 176.870 -0.256 0.000 1.071 368 L CA 1.371 55.989 54.840 -0.370 0.000 0.745 368 L CB -0.424 40.982 42.059 -1.088 0.000 0.892 368 L HN 0.099 nan 8.230 nan 0.000 0.431 369 E N -0.896 119.228 120.200 -0.127 0.000 2.085 369 E HA -0.280 4.070 4.350 0.000 0.000 0.194 369 E C 1.976 178.645 176.600 0.116 0.000 0.994 369 E CA 1.686 58.160 56.400 0.122 0.000 0.801 369 E CB -0.222 29.603 29.700 0.208 0.000 0.743 369 E HN 0.414 nan 8.360 nan 0.000 0.453 370 Y N 0.061 120.386 120.300 0.041 0.000 2.109 370 Y HA -0.273 4.277 4.550 0.000 0.000 0.285 370 Y C 1.812 177.677 175.900 -0.058 0.000 1.131 370 Y CA 1.587 59.666 58.100 -0.034 0.000 1.121 370 Y CB -0.595 37.796 38.460 -0.115 0.000 0.987 370 Y HN 0.039 nan 8.280 nan 0.000 0.495 371 Y N 0.046 120.229 120.300 -0.195 0.000 2.274 371 Y HA -0.179 4.371 4.550 0.000 0.000 0.290 371 Y C 2.202 177.998 175.900 -0.173 0.000 1.145 371 Y CA 1.593 59.548 58.100 -0.242 0.000 1.203 371 Y CB -0.345 38.176 38.460 0.102 0.000 0.984 371 Y HN 0.144 nan 8.280 nan 0.000 0.533 372 L N -1.667 119.585 121.223 0.048 0.000 2.558 372 L HA 0.101 4.441 4.340 0.000 0.000 0.225 372 L C 2.128 179.007 176.870 0.015 0.000 1.128 372 L CA 0.745 55.619 54.840 0.056 0.000 0.868 372 L CB -0.204 41.922 42.059 0.112 0.000 1.006 372 L HN 0.217 nan 8.230 nan 0.000 0.454 373 G N -1.592 107.174 108.800 -0.057 0.000 3.044 373 G HA2 -0.006 3.954 3.960 0.000 0.000 0.223 373 G HA3 -0.006 3.954 3.960 0.000 0.000 0.223 373 G C 0.436 175.268 174.900 -0.114 0.000 1.123 373 G CA 0.067 45.140 45.100 -0.045 0.000 0.765 373 G HN 0.162 nan 8.290 nan 0.000 0.546 374 S N -0.061 115.482 115.700 -0.262 0.000 2.489 374 S HA 0.347 4.817 4.470 0.000 0.000 0.291 374 S C 1.016 175.513 174.600 -0.171 0.000 1.151 374 S CA -0.458 57.581 58.200 -0.268 0.000 1.082 374 S CB 1.563 64.414 63.200 -0.581 0.000 1.019 374 S HN 0.094 nan 8.310 nan 0.000 0.492 375 E N 3.283 123.429 120.200 -0.091 0.000 2.110 375 E HA -0.116 4.234 4.350 0.000 0.000 0.193 375 E C 2.065 178.634 176.600 -0.052 0.000 0.988 375 E CA 1.448 57.817 56.400 -0.052 0.000 0.804 375 E CB -0.373 29.312 29.700 -0.026 0.000 0.745 375 E HN 0.775 nan 8.360 nan 0.000 0.458 376 A N 0.605 123.387 122.820 -0.063 0.000 1.897 376 A HA -0.022 4.298 4.320 0.000 0.000 0.215 376 A C 2.448 179.999 177.584 -0.055 0.000 1.181 376 A CA 1.674 53.688 52.037 -0.038 0.000 0.620 376 A CB -0.856 18.139 19.000 -0.008 0.000 0.821 376 A HN 0.331 nan 8.150 nan 0.000 0.443 377 G N -0.017 108.672 108.800 -0.185 0.000 2.421 377 G HA2 -0.170 3.791 3.960 0.000 0.000 0.216 377 G HA3 -0.170 3.791 3.960 0.000 0.000 0.216 377 G C 1.559 176.487 174.900 0.046 0.000 1.171 377 G CA 1.038 46.035 45.100 -0.171 0.000 0.775 377 G HN 0.414 nan 8.290 nan 0.000 0.543 378 L N 0.725 121.935 121.223 -0.022 0.000 2.042 378 L HA -0.100 4.240 4.340 0.000 0.000 0.210 378 L C 3.420 180.304 176.870 0.022 0.000 1.076 378 L CA 1.079 55.931 54.840 0.021 0.000 0.749 378 L CB -0.382 41.677 42.059 0.001 0.000 0.893 378 L HN 0.313 nan 8.230 nan 0.000 0.432 379 A N 0.048 122.871 122.820 0.005 0.000 1.933 379 A HA -0.235 4.085 4.320 0.000 0.000 0.218 379 A C 2.443 180.021 177.584 -0.009 0.000 1.175 379 A CA 2.272 54.309 52.037 0.000 0.000 0.628 379 A CB -0.987 18.011 19.000 -0.003 0.000 0.814 379 A HN 0.549 nan 8.150 nan 0.000 0.444 380 T N -1.640 112.914 114.554 0.001 0.000 2.867 380 T HA -0.052 4.298 4.350 0.000 0.000 0.268 380 T C 1.804 176.449 174.700 -0.092 0.000 1.057 380 T CA 1.439 63.517 62.100 -0.038 0.000 1.136 380 T CB -0.539 68.328 68.868 -0.001 0.000 0.874 380 T HN 0.371 nan 8.240 nan 0.000 0.466 381 I N 1.734 122.285 120.570 -0.033 0.000 2.233 381 I HA 0.016 4.187 4.170 0.000 0.000 0.243 381 I C 3.261 179.395 176.117 0.028 0.000 1.093 381 I CA 1.021 62.355 61.300 0.057 0.000 1.380 381 I CB -0.683 37.403 38.000 0.144 0.000 1.067 381 I HN 0.327 nan 8.210 nan 0.000 0.413 382 A N 1.526 124.361 122.820 0.025 0.000 1.865 382 A HA -0.268 4.053 4.320 0.000 0.000 0.217 382 A C 2.265 179.849 177.584 0.001 0.000 1.191 382 A CA 2.152 54.213 52.037 0.040 0.000 0.623 382 A CB -0.893 18.126 19.000 0.031 0.000 0.826 382 A HN 0.644 nan 8.150 nan 0.000 0.444 383 E N -0.636 119.532 120.200 -0.053 0.000 2.153 383 E HA -0.210 4.140 4.350 0.000 0.000 0.194 383 E C 1.641 178.142 176.600 -0.165 0.000 0.988 383 E CA 1.311 57.665 56.400 -0.077 0.000 0.811 383 E CB -0.416 29.244 29.700 -0.066 0.000 0.746 383 E HN 0.593 nan 8.360 nan 0.000 0.466 384 N N -0.306 118.196 118.700 -0.330 0.000 2.250 384 N HA -0.117 4.624 4.740 0.000 0.000 0.181 384 N C 1.604 176.682 175.510 -0.721 0.000 1.017 384 N CA 0.946 53.590 53.050 -0.676 0.000 0.866 384 N CB -0.203 37.514 38.487 -1.283 0.000 0.985 384 N HN 0.245 nan 8.380 nan 0.000 0.429 385 Y N 2.226 122.185 120.300 -0.568 0.000 2.200 385 Y HA -0.177 4.373 4.550 0.000 0.000 0.290 385 Y C 2.407 178.283 175.900 -0.041 0.000 1.137 385 Y CA 1.275 59.283 58.100 -0.153 0.000 1.163 385 Y CB -0.260 38.245 38.460 0.075 0.000 0.988 385 Y HN -0.108 nan 8.280 nan 0.000 0.518 386 V N -1.917 118.034 119.914 0.062 0.000 2.626 386 V HA 0.229 4.349 4.120 0.000 0.000 0.252 386 V C 0.954 177.027 176.094 -0.034 0.000 1.067 386 V CA 0.858 63.182 62.300 0.040 0.000 1.081 386 V CB -1.359 30.500 31.823 0.060 0.000 0.686 386 V HN 0.664 nan 8.190 nan 0.000 0.468 387 G N 0.088 108.839 108.800 -0.081 0.000 3.226 387 G HA2 0.072 4.032 3.960 0.000 0.000 0.685 387 G HA3 0.072 4.032 3.960 0.000 0.000 0.685 387 G C -1.121 173.763 174.900 -0.027 0.000 1.207 387 G CA -0.465 44.602 45.100 -0.055 0.000 0.877 387 G HN 0.353 nan 8.290 nan 0.000 0.585 388 L N 3.371 124.576 121.223 -0.030 0.000 2.439 388 L HA 0.480 4.821 4.340 0.000 0.000 0.269 388 L C -1.293 175.618 176.870 0.069 0.000 1.179 388 L CA -1.451 53.386 54.840 -0.006 0.000 0.828 388 L CB 0.050 42.094 42.059 -0.025 0.000 1.106 388 L HN 0.457 nan 8.230 nan 0.000 0.467 389 P HA -0.030 nan 4.420 nan 0.000 0.266 389 P C -1.100 176.328 177.300 0.213 0.000 1.193 389 P CA 0.133 63.294 63.100 0.102 0.000 0.770 389 P CB 0.139 31.868 31.700 0.049 0.000 0.836 390 Y N 1.082 121.376 120.300 -0.009 0.000 2.336 390 Y HA 0.160 4.710 4.550 0.000 0.000 0.331 390 Y C 1.464 177.361 175.900 -0.004 0.000 1.211 390 Y CA -0.328 57.769 58.100 -0.004 0.000 1.346 390 Y CB 0.085 38.550 38.460 0.008 0.000 1.271 390 Y HN 0.439 nan 8.280 nan 0.000 0.538 391 E N 0.000 120.276 120.200 0.126 0.000 2.725 391 E HA 0.000 4.350 4.350 0.000 0.000 0.291 391 E CA 0.000 56.440 56.400 0.067 0.000 0.976 391 E CB 0.000 29.711 29.700 0.019 0.000 0.812 391 E HN 0.000 nan 8.360 nan 0.000 0.440