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 1nls_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 19.009 19.000 0.014 0.000 0.831 2 D N 0.998 121.385 120.400 -0.022 0.000 2.354 2 D HA 0.412 5.052 4.640 0.001 0.000 0.238 2 D C 0.199 176.500 176.300 0.001 0.000 1.250 2 D CA 0.905 54.890 54.000 -0.026 0.000 0.911 2 D CB 0.480 41.235 40.800 -0.075 0.000 1.163 2 D HN 0.425 nan 8.370 nan 0.000 0.456 3 T N 1.342 115.901 114.554 0.010 0.000 2.770 3 T HA 0.471 4.822 4.350 0.001 0.000 0.283 3 T C -0.079 174.638 174.700 0.028 0.000 0.988 3 T CA -0.613 61.510 62.100 0.038 0.000 0.957 3 T CB 0.704 69.598 68.868 0.043 0.000 0.930 3 T HN 0.101 nan 8.240 nan 0.000 0.443 4 I N 3.574 124.176 120.570 0.054 0.000 2.498 4 I HA 0.475 4.645 4.170 0.001 0.000 0.290 4 I C -0.439 175.751 176.117 0.121 0.000 1.032 4 I CA -0.944 60.368 61.300 0.021 0.000 1.073 4 I CB 1.963 39.818 38.000 -0.241 0.000 1.251 4 I HN 0.322 nan 8.210 nan 0.000 0.426 5 V N 5.032 125.006 119.914 0.099 0.000 2.495 5 V HA 0.879 4.999 4.120 0.001 0.000 0.298 5 V C 0.066 176.235 176.094 0.126 0.000 1.031 5 V CA -0.414 61.964 62.300 0.130 0.000 0.871 5 V CB 1.733 33.620 31.823 0.107 0.000 0.988 5 V HN 0.930 nan 8.190 nan 0.000 0.432 6 A N 4.105 127.028 122.820 0.172 0.000 2.587 6 A HA 0.887 5.208 4.320 0.001 0.000 0.293 6 A C -1.395 176.318 177.584 0.214 0.000 1.087 6 A CA -0.572 51.568 52.037 0.170 0.000 0.692 6 A CB 2.152 21.230 19.000 0.130 0.000 1.291 6 A HN 0.587 nan 8.150 nan 0.000 0.407 7 V N 2.285 122.355 119.914 0.260 0.000 2.347 7 V HA 0.394 4.514 4.120 0.001 0.000 0.280 7 V C -0.061 176.124 176.094 0.151 0.000 1.021 7 V CA -0.335 62.101 62.300 0.226 0.000 0.847 7 V CB 1.051 33.048 31.823 0.290 0.000 0.990 7 V HN 0.969 nan 8.190 nan 0.000 0.444 8 E N 5.289 125.537 120.200 0.081 0.000 2.191 8 E HA 0.590 4.941 4.350 0.001 0.000 0.278 8 E C -1.271 175.266 176.600 -0.105 0.000 0.972 8 E CA -0.960 55.447 56.400 0.013 0.000 0.804 8 E CB 1.831 31.555 29.700 0.039 0.000 1.110 8 E HN 0.322 nan 8.360 nan 0.000 0.394 9 L N 3.391 124.502 121.223 -0.187 0.000 2.321 9 L HA 0.243 4.584 4.340 0.001 0.000 0.272 9 L C -0.787 176.040 176.870 -0.071 0.000 1.050 9 L CA -0.317 54.276 54.840 -0.411 0.000 0.893 9 L CB 0.521 42.138 42.059 -0.737 0.000 1.272 9 L HN 0.639 nan 8.230 nan 0.000 0.435 10 D N 0.995 121.349 120.400 -0.075 0.000 2.396 10 D HA 0.143 4.784 4.640 0.001 0.000 0.225 10 D C 1.204 177.527 176.300 0.039 0.000 1.121 10 D CA -0.012 53.918 54.000 -0.116 0.000 0.853 10 D CB 1.326 41.836 40.800 -0.483 0.000 1.043 10 D HN 0.570 nan 8.370 nan 0.000 0.500 11 T N 1.071 115.730 114.554 0.175 0.000 3.081 11 T HA 0.022 4.372 4.350 0.001 0.000 0.255 11 T C 0.509 175.297 174.700 0.146 0.000 1.113 11 T CA 0.229 62.430 62.100 0.169 0.000 1.082 11 T CB -0.125 68.848 68.868 0.174 0.000 0.939 11 T HN 0.342 nan 8.240 nan 0.000 0.506 12 Y N 2.839 123.165 120.300 0.043 0.000 2.361 12 Y HA 0.485 5.036 4.550 0.001 0.000 0.337 12 Y C -2.917 173.018 175.900 0.058 0.000 0.965 12 Y CA -2.988 55.122 58.100 0.015 0.000 1.091 12 Y CB 2.258 40.699 38.460 -0.032 0.000 1.182 12 Y HN -0.090 nan 8.280 nan 0.000 0.450 13 P HA 0.204 nan 4.420 nan 0.000 0.286 13 P C -1.504 175.801 177.300 0.009 0.000 1.321 13 P CA -0.157 62.895 63.100 -0.078 0.000 0.790 13 P CB 0.437 32.015 31.700 -0.204 0.000 0.897 14 N N 1.657 120.438 118.700 0.135 0.000 2.699 14 N HA 0.111 4.852 4.740 0.001 0.000 0.232 14 N C 1.452 176.974 175.510 0.021 0.000 1.027 14 N CA -0.330 52.796 53.050 0.126 0.000 0.920 14 N CB 0.543 39.112 38.487 0.138 0.000 1.148 14 N HN 0.346 nan 8.380 nan 0.000 0.509 15 T N -2.269 112.276 114.554 -0.016 0.000 2.951 15 T HA -0.186 4.164 4.350 0.001 0.000 0.268 15 T C 1.340 176.013 174.700 -0.045 0.000 1.073 15 T CA 0.943 63.007 62.100 -0.061 0.000 1.134 15 T CB -0.145 68.678 68.868 -0.076 0.000 0.884 15 T HN 0.425 nan 8.240 nan 0.000 0.479 16 D N 2.526 122.914 120.400 -0.020 0.000 2.371 16 D HA -0.061 4.579 4.640 0.001 0.000 0.221 16 D C 1.480 177.764 176.300 -0.027 0.000 0.986 16 D CA 0.331 54.319 54.000 -0.021 0.000 0.899 16 D CB -0.703 40.092 40.800 -0.010 0.000 0.902 16 D HN 0.784 nan 8.370 nan 0.000 0.530 17 I N -5.286 115.267 120.570 -0.028 0.000 3.877 17 I HA 0.610 4.781 4.170 0.001 0.000 0.332 17 I C 1.180 177.261 176.117 -0.059 0.000 1.525 17 I CA -0.200 61.076 61.300 -0.040 0.000 1.146 17 I CB 0.515 38.499 38.000 -0.028 0.000 1.137 17 I HN -0.004 nan 8.210 nan 0.000 0.424 18 G N 0.572 109.330 108.800 -0.071 0.000 2.175 18 G HA2 -0.237 3.724 3.960 0.001 0.000 0.244 18 G HA3 -0.237 3.724 3.960 0.001 0.000 0.244 18 G C -0.244 174.564 174.900 -0.153 0.000 0.982 18 G CA 0.077 45.117 45.100 -0.100 0.000 0.641 18 G HN 0.489 nan 8.290 nan 0.000 0.527 19 D N 2.140 122.447 120.400 -0.154 0.000 2.423 19 D HA 0.376 5.017 4.640 0.001 0.000 0.238 19 D C -1.171 174.885 176.300 -0.406 0.000 1.142 19 D CA -0.546 53.270 54.000 -0.307 0.000 0.884 19 D CB 1.003 41.725 40.800 -0.131 0.000 1.199 19 D HN 0.282 nan 8.370 nan 0.000 0.438 20 P HA 0.005 nan 4.420 nan 0.000 0.273 20 P C 0.025 176.903 177.300 -0.704 0.000 1.250 20 P CA -0.309 62.347 63.100 -0.740 0.000 0.793 20 P CB 0.432 31.482 31.700 -1.084 0.000 1.011 21 S N -0.225 115.088 115.700 -0.645 0.000 2.871 21 S HA 0.203 4.673 4.470 0.001 0.000 0.254 21 S C -0.182 174.315 174.600 -0.172 0.000 1.088 21 S CA -0.340 57.671 58.200 -0.316 0.000 1.166 21 S CB -1.638 61.481 63.200 -0.134 0.000 0.826 21 S HN 0.477 nan 8.310 nan 0.000 0.471 22 Y N -4.539 115.768 120.300 0.012 0.000 2.677 22 Y HA 0.712 5.263 4.550 0.001 0.000 0.334 22 Y C -3.504 172.509 175.900 0.189 0.000 1.196 22 Y CA -3.236 54.892 58.100 0.046 0.000 1.059 22 Y CB -0.285 38.202 38.460 0.044 0.000 1.315 22 Y HN -0.131 nan 8.280 nan 0.000 0.455 23 P HA 0.148 nan 4.420 nan 0.000 0.267 23 P C -0.861 176.789 177.300 0.584 0.000 1.200 23 P CA 0.833 64.119 63.100 0.309 0.000 0.772 23 P CB 0.216 31.927 31.700 0.018 0.000 0.855 24 H N 1.117 120.497 119.070 0.518 0.000 3.042 24 H HA 0.449 5.006 4.556 0.001 0.000 0.346 24 H C -1.222 174.309 175.328 0.338 0.000 1.294 24 H CA -1.032 55.296 56.048 0.467 0.000 1.141 24 H CB 0.868 30.824 29.762 0.322 0.000 1.872 24 H HN 0.355 nan 8.280 nan 0.000 0.541 25 I N 0.744 121.461 120.570 0.246 0.000 2.437 25 I HA 0.762 4.933 4.170 0.001 0.000 0.298 25 I C -0.688 175.511 176.117 0.138 0.000 0.984 25 I CA -0.266 61.041 61.300 0.012 0.000 1.214 25 I CB 1.455 39.314 38.000 -0.235 0.000 1.365 25 I HN 0.812 nan 8.210 nan 0.000 0.469 26 G N 7.273 116.133 108.800 0.101 0.000 2.660 26 G HA2 0.576 4.537 3.960 0.001 0.000 0.294 26 G HA3 0.576 4.537 3.960 0.001 0.000 0.294 26 G C -1.302 173.655 174.900 0.095 0.000 1.369 26 G CA -0.627 44.551 45.100 0.131 0.000 0.912 26 G HN 0.468 nan 8.290 nan 0.000 0.479 27 I N 1.608 122.219 120.570 0.068 0.000 2.339 27 I HA 0.345 4.515 4.170 0.001 0.000 0.290 27 I C -1.086 175.034 176.117 0.006 0.000 0.994 27 I CA -0.972 60.370 61.300 0.070 0.000 1.191 27 I CB 1.404 39.460 38.000 0.094 0.000 1.343 27 I HN 0.260 nan 8.210 nan 0.000 0.458 28 D N 7.183 127.628 120.400 0.075 0.000 2.381 28 D HA 0.421 5.062 4.640 0.001 0.000 0.235 28 D C -0.128 176.240 176.300 0.113 0.000 1.068 28 D CA -0.185 53.857 54.000 0.070 0.000 0.832 28 D CB 2.280 43.192 40.800 0.186 0.000 1.101 28 D HN 0.147 nan 8.370 nan 0.000 0.515 29 I N 2.639 123.234 120.570 0.041 0.000 2.428 29 I HA 0.144 4.315 4.170 0.001 0.000 0.279 29 I C 0.727 176.886 176.117 0.070 0.000 1.040 29 I CA -0.481 60.876 61.300 0.094 0.000 1.171 29 I CB 0.541 38.609 38.000 0.113 0.000 1.312 29 I HN 0.447 nan 8.210 nan 0.000 0.470 30 K N 1.533 122.032 120.400 0.165 0.000 3.341 30 K HA -0.184 4.136 4.320 0.001 0.000 0.305 30 K C 0.248 176.825 176.600 -0.039 0.000 1.270 30 K CA 0.943 57.333 56.287 0.172 0.000 0.897 30 K CB -0.957 31.602 32.500 0.098 0.000 1.264 30 K HN 0.604 nan 8.250 nan 0.000 0.468 31 S N -0.815 114.645 115.700 -0.400 0.000 2.537 31 S HA 0.316 4.786 4.470 0.001 0.000 0.271 31 S C 0.238 174.116 174.600 -1.204 0.000 1.148 31 S CA -0.346 57.349 58.200 -0.843 0.000 0.868 31 S CB 2.293 65.264 63.200 -0.383 0.000 1.115 31 S HN 0.065 nan 8.310 nan 0.000 0.461 32 V N 3.807 122.910 119.914 -1.351 0.000 2.913 32 V HA 0.155 4.276 4.120 0.001 0.000 0.260 32 V C 0.969 176.904 176.094 -0.265 0.000 1.098 32 V CA 1.325 63.255 62.300 -0.617 0.000 1.121 32 V CB -0.544 31.102 31.823 -0.294 0.000 0.714 32 V HN 0.709 nan 8.190 nan 0.000 0.487 33 R N 1.511 121.851 120.500 -0.267 0.000 2.429 33 R HA 0.237 4.577 4.340 0.001 0.000 0.302 33 R C 0.465 176.674 176.300 -0.152 0.000 1.268 33 R CA -0.078 55.925 56.100 -0.162 0.000 1.090 33 R CB 0.245 30.457 30.300 -0.147 0.000 1.102 33 R HN 0.341 nan 8.270 nan 0.000 0.522 34 S N 2.605 118.243 115.700 -0.102 0.000 2.558 34 S HA -0.020 4.451 4.470 0.001 0.000 0.291 34 S C 1.213 175.717 174.600 -0.161 0.000 1.306 34 S CA -0.259 57.882 58.200 -0.098 0.000 1.056 34 S CB 0.716 63.906 63.200 -0.018 0.000 0.836 34 S HN 0.440 nan 8.310 nan 0.000 0.504 35 K N 1.076 121.312 120.400 -0.274 0.000 2.217 35 K HA 0.125 4.446 4.320 0.001 0.000 0.202 35 K C 0.435 176.833 176.600 -0.337 0.000 1.051 35 K CA 0.982 56.995 56.287 -0.457 0.000 0.952 35 K CB -0.115 31.717 32.500 -1.113 0.000 0.736 35 K HN 0.445 nan 8.250 nan 0.000 0.453 36 K N 0.170 120.448 120.400 -0.204 0.000 2.543 36 K HA 0.194 4.515 4.320 0.001 0.000 0.255 36 K C -1.379 175.234 176.600 0.022 0.000 0.934 36 K CA -0.311 55.952 56.287 -0.040 0.000 0.810 36 K CB 1.666 34.195 32.500 0.049 0.000 1.315 36 K HN 0.043 nan 8.250 nan 0.000 0.433 37 T N -0.157 114.433 114.554 0.060 0.000 2.901 37 T HA 0.942 5.293 4.350 0.001 0.000 0.293 37 T C -1.044 173.751 174.700 0.158 0.000 1.084 37 T CA -0.777 61.396 62.100 0.122 0.000 1.008 37 T CB 1.818 70.739 68.868 0.088 0.000 1.170 37 T HN 0.641 nan 8.240 nan 0.000 0.509 38 A N 1.195 124.148 122.820 0.222 0.000 2.515 38 A HA 0.741 5.062 4.320 0.001 0.000 0.298 38 A C -0.424 177.362 177.584 0.338 0.000 1.059 38 A CA -1.061 51.112 52.037 0.227 0.000 0.698 38 A CB 1.514 20.608 19.000 0.157 0.000 1.289 38 A HN 1.084 nan 8.150 nan 0.000 0.404 39 K N 0.635 121.191 120.400 0.259 0.000 2.448 39 K HA 0.168 4.489 4.320 0.001 0.000 0.278 39 K C -1.127 175.644 176.600 0.284 0.000 1.009 39 K CA 0.307 56.689 56.287 0.160 0.000 0.995 39 K CB 0.380 32.669 32.500 -0.353 0.000 0.917 39 K HN 0.641 nan 8.250 nan 0.000 0.481 40 W N 5.627 127.006 121.300 0.130 0.000 2.554 40 W HA 0.314 4.975 4.660 0.001 0.000 0.324 40 W C -1.167 175.424 176.519 0.119 0.000 1.018 40 W CA -1.117 56.301 57.345 0.122 0.000 1.243 40 W CB 0.781 30.320 29.460 0.132 0.000 1.345 40 W HN 0.500 nan 8.180 nan 0.000 0.441 41 N N 7.103 125.803 118.700 0.001 0.000 3.050 41 N HA 0.004 4.745 4.740 0.001 0.000 0.289 41 N C 0.394 175.692 175.510 -0.352 0.000 1.209 41 N CA 0.015 52.974 53.050 -0.151 0.000 1.154 41 N CB 0.229 38.703 38.487 -0.022 0.000 1.444 41 N HN 0.422 nan 8.380 nan 0.000 0.529 42 M N 1.240 120.344 119.600 -0.827 0.000 2.249 42 M HA -0.000 4.480 4.480 0.001 0.000 0.340 42 M C -0.413 175.637 176.300 -0.417 0.000 1.166 42 M CA 0.669 55.411 55.300 -0.931 0.000 1.115 42 M CB 0.227 32.002 32.600 -1.376 0.000 1.606 42 M HN 0.307 nan 8.290 nan 0.000 0.448 43 Q N 3.818 123.384 119.800 -0.389 0.000 2.381 43 Q HA 0.253 4.594 4.340 0.001 0.000 0.263 43 Q C -0.666 175.186 176.000 -0.247 0.000 1.030 43 Q CA -0.638 54.887 55.803 -0.463 0.000 0.772 43 Q CB 1.027 29.235 28.738 -0.883 0.000 1.232 43 Q HN 0.607 nan 8.270 nan 0.000 0.476 44 N N 1.234 119.845 118.700 -0.148 0.000 2.440 44 N HA 0.011 4.752 4.740 0.001 0.000 0.265 44 N C 0.827 176.309 175.510 -0.047 0.000 1.239 44 N CA 1.821 54.838 53.050 -0.054 0.000 0.909 44 N CB 0.593 39.047 38.487 -0.054 0.000 1.066 44 N HN 0.906 nan 8.380 nan 0.000 0.474 45 G N 2.134 110.941 108.800 0.012 0.000 2.176 45 G HA2 -0.214 3.747 3.960 0.001 0.000 0.253 45 G HA3 -0.214 3.747 3.960 0.001 0.000 0.253 45 G C -0.180 174.724 174.900 0.007 0.000 0.979 45 G CA 0.092 45.201 45.100 0.016 0.000 0.641 45 G HN 0.590 nan 8.290 nan 0.000 0.530 46 K N 0.314 120.706 120.400 -0.013 0.000 2.156 46 K HA 0.681 5.002 4.320 0.001 0.000 0.254 46 K C 0.316 176.990 176.600 0.123 0.000 0.950 46 K CA -0.880 55.402 56.287 -0.009 0.000 0.849 46 K CB 2.093 34.479 32.500 -0.190 0.000 1.100 46 K HN 0.113 nan 8.250 nan 0.000 0.434 47 V N 2.033 121.998 119.914 0.085 0.000 2.470 47 V HA 0.347 4.468 4.120 0.001 0.000 0.276 47 V C 0.903 176.951 176.094 -0.078 0.000 1.040 47 V CA -0.199 62.090 62.300 -0.019 0.000 1.008 47 V CB 0.810 32.623 31.823 -0.017 0.000 0.990 47 V HN 0.842 nan 8.190 nan 0.000 0.477 48 G N 3.390 111.798 108.800 -0.654 0.000 2.644 48 G HA2 0.711 4.672 3.960 0.001 0.000 0.307 48 G HA3 0.711 4.672 3.960 0.001 0.000 0.307 48 G C -0.769 173.530 174.900 -1.001 0.000 1.250 48 G CA -0.501 43.973 45.100 -1.044 0.000 0.996 48 G HN 0.569 nan 8.290 nan 0.000 0.489 49 T N -0.151 114.065 114.554 -0.564 0.000 2.881 49 T HA 0.674 5.025 4.350 0.001 0.000 0.290 49 T C -0.303 174.155 174.700 -0.404 0.000 1.000 49 T CA -0.124 61.739 62.100 -0.395 0.000 0.978 49 T CB 1.660 70.343 68.868 -0.309 0.000 0.997 49 T HN 0.953 nan 8.240 nan 0.000 0.443 50 A N 2.918 125.362 122.820 -0.628 0.000 2.350 50 A HA 0.799 5.120 4.320 0.001 0.000 0.324 50 A C -0.974 176.164 177.584 -0.743 0.000 1.118 50 A CA -0.742 50.877 52.037 -0.698 0.000 0.783 50 A CB 0.870 19.274 19.000 -0.992 0.000 1.236 50 A HN 0.879 nan 8.150 nan 0.000 0.457 51 H N 1.001 119.970 119.070 -0.169 0.000 2.600 51 H HA 0.596 5.152 4.556 0.001 0.000 0.357 51 H C -1.450 173.855 175.328 -0.038 0.000 1.106 51 H CA -0.357 55.642 56.048 -0.082 0.000 1.193 51 H CB 1.676 31.403 29.762 -0.059 0.000 1.594 51 H HN 0.497 nan 8.280 nan 0.000 0.526 52 I N 4.174 124.808 120.570 0.107 0.000 2.533 52 I HA 0.347 4.518 4.170 0.001 0.000 0.290 52 I C -0.024 176.170 176.117 0.127 0.000 1.056 52 I CA -0.529 60.851 61.300 0.133 0.000 1.057 52 I CB 2.068 40.158 38.000 0.151 0.000 1.240 52 I HN 0.444 nan 8.210 nan 0.000 0.423 53 I N 2.781 123.406 120.570 0.091 0.000 2.769 53 I HA 0.742 4.912 4.170 0.001 0.000 0.298 53 I C -1.789 174.270 176.117 -0.097 0.000 1.128 53 I CA -0.998 60.280 61.300 -0.037 0.000 1.031 53 I CB 2.532 40.499 38.000 -0.054 0.000 1.235 53 I HN 0.626 nan 8.210 nan 0.000 0.423 54 Y N 4.040 124.032 120.300 -0.515 0.000 2.565 54 Y HA 0.563 5.113 4.550 0.001 0.000 0.330 54 Y C -1.901 173.730 175.900 -0.449 0.000 1.150 54 Y CA -0.636 57.135 58.100 -0.548 0.000 1.055 54 Y CB 1.958 39.835 38.460 -0.971 0.000 1.337 54 Y HN 0.983 nan 8.280 nan 0.000 0.457 55 N N -0.139 117.939 118.700 -1.037 0.000 2.494 55 N HA 0.356 5.097 4.740 0.001 0.000 0.270 55 N C -0.633 174.357 175.510 -0.867 0.000 1.285 55 N CA -0.246 52.393 53.050 -0.685 0.000 0.812 55 N CB 1.742 40.020 38.487 -0.348 0.000 1.557 55 N HN 0.434 nan 8.380 nan 0.000 0.487 56 S N -0.557 114.954 115.700 -0.316 0.000 2.522 56 S HA -0.018 4.453 4.470 0.001 0.000 0.227 56 S C 1.240 175.778 174.600 -0.104 0.000 0.986 56 S CA 0.500 58.640 58.200 -0.100 0.000 0.929 56 S CB -0.433 62.830 63.200 0.105 0.000 0.769 56 S HN 0.361 nan 8.310 nan 0.000 0.529 57 V N 2.532 122.358 119.914 -0.147 0.000 2.283 57 V HA -0.087 4.033 4.120 0.001 0.000 0.243 57 V C 2.225 178.246 176.094 -0.123 0.000 1.039 57 V CA 2.013 64.251 62.300 -0.105 0.000 1.016 57 V CB -0.591 31.174 31.823 -0.096 0.000 0.650 57 V HN 0.435 nan 8.190 nan 0.000 0.449 58 D N -0.471 119.814 120.400 -0.191 0.000 2.249 58 D HA 0.007 4.648 4.640 0.001 0.000 0.205 58 D C 0.842 177.036 176.300 -0.176 0.000 0.962 58 D CA 0.263 54.161 54.000 -0.170 0.000 0.860 58 D CB -0.136 40.555 40.800 -0.181 0.000 0.955 58 D HN 0.431 nan 8.370 nan 0.000 0.505 59 K N 0.202 120.434 120.400 -0.280 0.000 3.244 59 K HA -0.228 4.092 4.320 0.001 0.000 0.270 59 K C 0.095 176.684 176.600 -0.019 0.000 1.016 59 K CA 0.267 56.481 56.287 -0.121 0.000 0.754 59 K CB -1.275 31.235 32.500 0.016 0.000 1.326 59 K HN 0.136 nan 8.250 nan 0.000 0.465 60 R N 1.429 121.871 120.500 -0.096 0.000 2.502 60 R HA 0.306 4.646 4.340 0.001 0.000 0.298 60 R C -1.405 174.994 176.300 0.165 0.000 1.018 60 R CA -0.915 55.204 56.100 0.032 0.000 0.899 60 R CB 0.941 31.221 30.300 -0.034 0.000 1.181 60 R HN 0.139 nan 8.270 nan 0.000 0.444 61 L N 3.189 124.600 121.223 0.312 0.000 2.265 61 L HA 0.469 4.810 4.340 0.001 0.000 0.288 61 L C -1.110 175.895 176.870 0.226 0.000 1.058 61 L CA 0.540 55.587 54.840 0.344 0.000 0.809 61 L CB 1.560 43.834 42.059 0.358 0.000 1.179 61 L HN 0.565 nan 8.230 nan 0.000 0.429 62 S N 3.338 119.140 115.700 0.170 0.000 2.568 62 S HA 0.977 5.447 4.470 0.001 0.000 0.293 62 S C -0.921 173.754 174.600 0.124 0.000 1.089 62 S CA -0.356 57.917 58.200 0.123 0.000 0.945 62 S CB 1.881 65.121 63.200 0.067 0.000 1.077 62 S HN 0.938 nan 8.310 nan 0.000 0.485 63 A N 1.468 124.349 122.820 0.101 0.000 2.572 63 A HA 0.870 5.191 4.320 0.001 0.000 0.295 63 A C -1.590 176.022 177.584 0.046 0.000 1.072 63 A CA -0.634 51.451 52.037 0.081 0.000 0.691 63 A CB 1.365 20.413 19.000 0.080 0.000 1.291 63 A HN 0.627 nan 8.150 nan 0.000 0.404 64 V N 0.773 120.707 119.914 0.034 0.000 2.760 64 V HA 0.720 4.841 4.120 0.001 0.000 0.309 64 V C -0.830 175.238 176.094 -0.042 0.000 1.077 64 V CA -0.615 61.701 62.300 0.026 0.000 0.910 64 V CB 1.671 33.541 31.823 0.078 0.000 1.008 64 V HN 0.964 nan 8.190 nan 0.000 0.424 65 V N 3.811 123.674 119.914 -0.084 0.000 2.789 65 V HA 0.955 5.076 4.120 0.001 0.000 0.311 65 V C -0.370 175.695 176.094 -0.049 0.000 1.073 65 V CA 0.198 62.399 62.300 -0.165 0.000 0.921 65 V CB 2.501 34.110 31.823 -0.357 0.000 1.009 65 V HN 1.198 nan 8.190 nan 0.000 0.426 66 S N 4.846 120.487 115.700 -0.098 0.000 2.625 66 S HA 0.793 5.263 4.470 0.001 0.000 0.271 66 S C -1.707 172.752 174.600 -0.235 0.000 1.161 66 S CA -0.680 57.495 58.200 -0.042 0.000 0.820 66 S CB 1.803 65.021 63.200 0.031 0.000 1.137 66 S HN 0.559 nan 8.310 nan 0.000 0.470 67 Y N -0.032 120.323 120.300 0.091 0.000 2.562 67 Y HA 0.655 5.206 4.550 0.001 0.000 0.343 67 Y C -2.525 173.389 175.900 0.023 0.000 1.025 67 Y CA -2.282 55.838 58.100 0.034 0.000 1.082 67 Y CB 1.015 39.501 38.460 0.043 0.000 1.264 67 Y HN 0.482 nan 8.280 nan 0.000 0.478 68 P HA 0.069 nan 4.420 nan 0.000 0.266 68 P C -0.567 176.792 177.300 0.098 0.000 1.195 68 P CA 0.641 63.802 63.100 0.102 0.000 0.768 68 P CB 0.252 31.995 31.700 0.072 0.000 0.838 69 N N -1.558 117.183 118.700 0.068 0.000 2.863 69 N HA -0.190 4.551 4.740 0.001 0.000 0.245 69 N C -0.254 175.292 175.510 0.060 0.000 1.001 69 N CA 1.061 54.141 53.050 0.050 0.000 0.901 69 N CB -1.555 36.951 38.487 0.031 0.000 1.124 69 N HN 0.573 nan 8.380 nan 0.000 0.582 70 A N -0.327 122.550 122.820 0.095 0.000 2.423 70 A HA 0.612 4.932 4.320 0.001 0.000 0.304 70 A C -0.720 176.929 177.584 0.108 0.000 1.104 70 A CA -0.674 51.428 52.037 0.108 0.000 0.757 70 A CB 1.250 20.352 19.000 0.170 0.000 1.313 70 A HN 0.071 nan 8.150 nan 0.000 0.423 71 D N 0.977 121.434 120.400 0.095 0.000 2.368 71 D HA 0.349 4.990 4.640 0.001 0.000 0.240 71 D C 0.425 176.798 176.300 0.121 0.000 1.169 71 D CA 0.640 54.694 54.000 0.089 0.000 0.906 71 D CB 0.802 41.644 40.800 0.071 0.000 1.187 71 D HN 0.379 nan 8.370 nan 0.000 0.435 72 S N -0.450 115.310 115.700 0.100 0.000 2.693 72 S HA 0.680 5.150 4.470 0.001 0.000 0.276 72 S C -0.099 174.571 174.600 0.118 0.000 1.192 72 S CA -0.809 57.454 58.200 0.106 0.000 0.994 72 S CB 1.584 64.827 63.200 0.072 0.000 1.012 72 S HN 0.549 nan 8.310 nan 0.000 0.550 73 A N 0.822 123.715 122.820 0.123 0.000 2.374 73 A HA 0.812 5.133 4.320 0.001 0.000 0.317 73 A C -0.283 177.339 177.584 0.062 0.000 1.094 73 A CA -0.623 51.484 52.037 0.117 0.000 0.765 73 A CB 1.696 20.808 19.000 0.188 0.000 1.268 73 A HN 0.627 nan 8.150 nan 0.000 0.438 74 T N 0.052 114.645 114.554 0.066 0.000 2.900 74 T HA 0.625 4.976 4.350 0.001 0.000 0.303 74 T C -1.775 172.967 174.700 0.070 0.000 1.142 74 T CA -0.325 61.808 62.100 0.054 0.000 1.007 74 T CB 1.431 70.329 68.868 0.050 0.000 1.156 74 T HN 1.582 nan 8.240 nan 0.000 0.490 75 V N 2.523 122.482 119.914 0.074 0.000 3.012 75 V HA 0.873 4.994 4.120 0.001 0.000 0.307 75 V C -1.171 174.991 176.094 0.112 0.000 1.166 75 V CA -0.249 62.109 62.300 0.097 0.000 0.974 75 V CB 2.556 34.441 31.823 0.103 0.000 1.040 75 V HN 1.034 nan 8.190 nan 0.000 0.428 76 S N 4.034 119.815 115.700 0.134 0.000 2.564 76 S HA 0.801 5.272 4.470 0.001 0.000 0.274 76 S C -2.032 172.715 174.600 0.246 0.000 1.124 76 S CA -0.448 57.847 58.200 0.158 0.000 0.869 76 S CB 1.905 65.167 63.200 0.104 0.000 1.105 76 S HN 0.862 nan 8.310 nan 0.000 0.472 77 Y N 1.191 121.545 120.300 0.090 0.000 2.441 77 Y HA 0.360 4.911 4.550 0.002 0.000 0.334 77 Y C -1.696 174.264 175.900 0.100 0.000 1.061 77 Y CA -0.986 57.167 58.100 0.088 0.000 1.032 77 Y CB 1.151 39.667 38.460 0.094 0.000 1.266 77 Y HN 0.540 nan 8.280 nan 0.000 0.441 78 D N 4.568 124.699 120.400 -0.449 0.000 2.339 78 D HA 0.408 5.049 4.640 0.001 0.000 0.256 78 D C -1.072 174.931 176.300 -0.495 0.000 1.214 78 D CA 0.778 54.569 54.000 -0.349 0.000 0.877 78 D CB 1.423 42.071 40.800 -0.253 0.000 1.111 78 D HN 0.370 nan 8.370 nan 0.000 0.478 79 V N 2.930 122.766 119.914 -0.130 0.000 2.852 79 V HA 0.134 4.254 4.120 0.001 0.000 0.300 79 V C -1.632 174.557 176.094 0.159 0.000 1.205 79 V CA -0.895 61.406 62.300 0.001 0.000 0.940 79 V CB 2.439 34.350 31.823 0.147 0.000 1.047 79 V HN 0.327 nan 8.190 nan 0.000 0.429 80 D N 5.555 126.025 120.400 0.118 0.000 2.422 80 D HA 0.271 4.911 4.640 0.001 0.000 0.227 80 D C 1.200 177.587 176.300 0.145 0.000 1.190 80 D CA -0.017 54.083 54.000 0.166 0.000 0.905 80 D CB 1.121 41.979 40.800 0.096 0.000 1.034 80 D HN 0.606 nan 8.370 nan 0.000 0.507 81 L N 2.421 123.740 121.223 0.159 0.000 2.265 81 L HA -0.126 4.214 4.340 0.001 0.000 0.215 81 L C 1.372 178.278 176.870 0.061 0.000 1.117 81 L CA 0.684 55.541 54.840 0.029 0.000 0.782 81 L CB -0.032 41.897 42.059 -0.216 0.000 0.914 81 L HN 0.298 nan 8.230 nan 0.000 0.441 82 D N -0.092 120.365 120.400 0.095 0.000 2.350 82 D HA -0.104 4.537 4.640 0.001 0.000 0.216 82 D C 1.447 177.710 176.300 -0.061 0.000 0.968 82 D CA 0.722 54.722 54.000 0.000 0.000 0.894 82 D CB -0.089 40.705 40.800 -0.011 0.000 0.909 82 D HN 0.316 nan 8.370 nan 0.000 0.520 83 N N -0.425 118.270 118.700 -0.008 0.000 2.336 83 N HA 0.004 4.745 4.740 0.001 0.000 0.189 83 N C 1.420 176.934 175.510 0.007 0.000 1.113 83 N CA 0.102 53.143 53.050 -0.015 0.000 0.858 83 N CB 1.059 39.550 38.487 0.006 0.000 0.970 83 N HN 0.096 nan 8.380 nan 0.000 0.471 84 V N -0.263 119.665 119.914 0.023 0.000 2.854 84 V HA 0.259 4.380 4.120 0.001 0.000 0.236 84 V C 0.838 176.953 176.094 0.034 0.000 1.157 84 V CA 0.399 62.723 62.300 0.040 0.000 1.187 84 V CB 0.426 32.287 31.823 0.065 0.000 0.949 84 V HN -0.002 nan 8.190 nan 0.000 0.488 85 L N 2.022 123.264 121.223 0.032 0.000 2.344 85 L HA 0.462 4.803 4.340 0.001 0.000 0.272 85 L C -2.137 174.756 176.870 0.037 0.000 1.035 85 L CA -1.739 53.125 54.840 0.040 0.000 0.807 85 L CB 1.345 43.432 42.059 0.047 0.000 1.237 85 L HN 0.144 nan 8.230 nan 0.000 0.442 86 P HA 0.002 nan 4.420 nan 0.000 0.273 86 P C 0.076 177.454 177.300 0.130 0.000 1.250 86 P CA -0.322 62.828 63.100 0.083 0.000 0.793 86 P CB 0.744 32.511 31.700 0.111 0.000 1.011 87 E N -0.084 120.225 120.200 0.180 0.000 2.153 87 E HA -0.131 4.219 4.350 0.001 0.000 0.194 87 E C -0.404 176.282 176.600 0.144 0.000 0.988 87 E CA 0.778 57.325 56.400 0.245 0.000 0.811 87 E CB 0.010 29.944 29.700 0.390 0.000 0.746 87 E HN 0.402 nan 8.360 nan 0.000 0.466 88 W N 0.622 122.044 121.300 0.202 0.000 2.573 88 W HA 0.409 5.069 4.660 0.001 0.000 0.326 88 W C -0.494 176.075 176.519 0.084 0.000 1.049 88 W CA -0.850 56.576 57.345 0.135 0.000 1.220 88 W CB 1.703 31.189 29.460 0.043 0.000 1.373 88 W HN -0.146 nan 8.180 nan 0.000 0.507 89 V N 0.231 120.329 119.914 0.307 0.000 3.160 89 V HA 0.693 4.813 4.120 0.001 0.000 0.310 89 V C -0.610 175.553 176.094 0.116 0.000 1.181 89 V CA -1.819 60.571 62.300 0.150 0.000 1.047 89 V CB 2.078 33.937 31.823 0.060 0.000 1.068 89 V HN 0.575 nan 8.190 nan 0.000 0.441 90 R N 0.239 120.750 120.500 0.018 0.000 2.732 90 R HA 0.853 5.194 4.340 0.001 0.000 0.278 90 R C -0.996 175.182 176.300 -0.203 0.000 0.976 90 R CA -0.590 55.485 56.100 -0.042 0.000 0.963 90 R CB 2.219 32.493 30.300 -0.044 0.000 1.150 90 R HN 0.984 nan 8.270 nan 0.000 0.478 91 V N -1.352 118.415 119.914 -0.245 0.000 2.715 91 V HA 1.000 5.121 4.120 0.001 0.000 0.310 91 V C -0.064 175.828 176.094 -0.336 0.000 1.054 91 V CA -0.458 61.580 62.300 -0.438 0.000 0.928 91 V CB 1.692 33.239 31.823 -0.461 0.000 1.007 91 V HN 0.906 nan 8.190 nan 0.000 0.437 92 G N 2.264 110.549 108.800 -0.859 0.000 2.608 92 G HA2 0.652 4.613 3.960 0.001 0.000 0.291 92 G HA3 0.652 4.613 3.960 0.001 0.000 0.291 92 G C -1.885 172.476 174.900 -0.899 0.000 1.425 92 G CA -1.032 43.552 45.100 -0.860 0.000 0.787 92 G HN 0.888 nan 8.290 nan 0.000 0.484 93 L N 0.472 121.298 121.223 -0.662 0.000 2.346 93 L HA 0.793 5.134 4.340 0.001 0.000 0.274 93 L C 0.082 176.882 176.870 -0.116 0.000 1.007 93 L CA -0.865 53.673 54.840 -0.503 0.000 0.818 93 L CB 2.167 43.694 42.059 -0.886 0.000 1.284 93 L HN 0.551 nan 8.230 nan 0.000 0.424 94 S N 1.204 116.844 115.700 -0.100 0.000 2.569 94 S HA 0.956 5.427 4.470 0.001 0.000 0.280 94 S C -1.258 173.240 174.600 -0.171 0.000 1.111 94 S CA -0.200 57.915 58.200 -0.143 0.000 0.887 94 S CB 2.028 65.057 63.200 -0.284 0.000 1.095 94 S HN 0.807 nan 8.310 nan 0.000 0.476 95 A N 1.634 124.365 122.820 -0.148 0.000 2.610 95 A HA 0.900 5.221 4.320 0.001 0.000 0.291 95 A C -0.838 176.695 177.584 -0.085 0.000 1.086 95 A CA -0.346 51.627 52.037 -0.106 0.000 0.677 95 A CB 1.224 20.170 19.000 -0.090 0.000 1.278 95 A HN 1.660 nan 8.150 nan 0.000 0.414 96 S N -0.711 114.958 115.700 -0.052 0.000 2.596 96 S HA 0.910 5.381 4.470 0.001 0.000 0.270 96 S C -0.463 174.130 174.600 -0.011 0.000 1.155 96 S CA 0.113 58.289 58.200 -0.040 0.000 0.827 96 S CB 1.439 64.611 63.200 -0.046 0.000 1.130 96 S HN 2.229 nan 8.310 nan 0.000 0.467 97 T N -1.913 112.634 114.554 -0.012 0.000 2.887 97 T HA 0.916 5.267 4.350 0.001 0.000 0.292 97 T C 0.386 175.077 174.700 -0.015 0.000 1.087 97 T CA -0.203 61.898 62.100 0.002 0.000 1.009 97 T CB 1.277 70.152 68.868 0.010 0.000 1.203 97 T HN 1.301 nan 8.240 nan 0.000 0.518 98 G N -0.188 108.603 108.800 -0.015 0.000 3.359 98 G HA2 0.446 4.406 3.960 0.001 0.000 0.187 98 G HA3 0.446 4.406 3.960 0.001 0.000 0.187 98 G C 0.556 175.427 174.900 -0.047 0.000 1.294 98 G CA -0.714 44.365 45.100 -0.035 0.000 0.769 98 G HN 0.690 nan 8.290 nan 0.000 0.733 99 L N -0.285 120.894 121.223 -0.073 0.000 2.240 99 L HA 0.230 4.570 4.340 0.001 0.000 0.211 99 L C 0.553 177.285 176.870 -0.229 0.000 1.106 99 L CA 0.513 55.259 54.840 -0.156 0.000 0.793 99 L CB -0.292 41.647 42.059 -0.200 0.000 0.927 99 L HN 0.193 nan 8.230 nan 0.000 0.446 100 Y N 0.880 121.114 120.300 -0.110 0.000 2.354 100 Y HA 0.392 4.943 4.550 0.001 0.000 0.322 100 Y C 0.400 176.282 175.900 -0.030 0.000 1.253 100 Y CA -0.636 57.431 58.100 -0.056 0.000 1.272 100 Y CB 1.034 39.443 38.460 -0.086 0.000 1.255 100 Y HN -0.045 nan 8.280 nan 0.000 0.500 101 K N 0.495 121.001 120.400 0.177 0.000 2.548 101 K HA 0.724 5.045 4.320 0.001 0.000 0.282 101 K C -1.835 174.833 176.600 0.112 0.000 1.006 101 K CA -1.040 55.308 56.287 0.102 0.000 0.892 101 K CB 3.175 35.707 32.500 0.053 0.000 1.499 101 K HN 0.757 nan 8.250 nan 0.000 0.433 102 E N -0.107 120.144 120.200 0.085 0.000 2.396 102 E HA 0.152 4.503 4.350 0.001 0.000 0.280 102 E C -1.285 175.358 176.600 0.071 0.000 1.065 102 E CA -0.972 55.481 56.400 0.087 0.000 0.831 102 E CB 1.364 31.130 29.700 0.110 0.000 1.272 102 E HN 0.734 nan 8.360 nan 0.000 0.443 103 T N -0.241 114.357 114.554 0.075 0.000 2.918 103 T HA 0.336 4.687 4.350 0.001 0.000 0.302 103 T C -0.127 174.627 174.700 0.089 0.000 1.045 103 T CA -0.445 61.696 62.100 0.068 0.000 1.114 103 T CB 0.073 68.984 68.868 0.071 0.000 0.965 103 T HN 0.513 nan 8.240 nan 0.000 0.540 104 N N 1.236 119.973 118.700 0.061 0.000 2.813 104 N HA 0.273 5.014 4.740 0.001 0.000 0.282 104 N C -1.161 174.374 175.510 0.042 0.000 1.748 104 N CA -0.554 52.533 53.050 0.062 0.000 0.860 104 N CB 1.108 39.603 38.487 0.012 0.000 1.204 104 N HN 0.604 nan 8.380 nan 0.000 0.490 105 T N 1.433 116.046 114.554 0.098 0.000 2.771 105 T HA 0.348 4.699 4.350 0.001 0.000 0.291 105 T C 0.155 174.927 174.700 0.120 0.000 0.954 105 T CA -0.290 61.853 62.100 0.072 0.000 1.045 105 T CB 1.043 69.966 68.868 0.091 0.000 0.917 105 T HN 0.107 nan 8.240 nan 0.000 0.484 106 I N 4.526 125.109 120.570 0.022 0.000 2.339 106 I HA 0.228 4.399 4.170 0.001 0.000 0.290 106 I C 0.353 176.571 176.117 0.169 0.000 0.994 106 I CA -0.645 60.705 61.300 0.085 0.000 1.191 106 I CB 1.449 39.377 38.000 -0.119 0.000 1.343 106 I HN 0.501 nan 8.210 nan 0.000 0.458 107 L N 4.564 125.970 121.223 0.304 0.000 2.463 107 L HA 0.163 4.504 4.340 0.001 0.000 0.219 107 L C 0.799 177.960 176.870 0.486 0.000 1.088 107 L CA 0.712 55.763 54.840 0.351 0.000 0.849 107 L CB -0.171 42.022 42.059 0.223 0.000 1.012 107 L HN 0.804 nan 8.230 nan 0.000 0.468 108 S N -2.836 113.181 115.700 0.529 0.000 2.552 108 S HA 0.523 4.993 4.470 0.001 0.000 0.272 108 S C -1.969 173.048 174.600 0.696 0.000 1.150 108 S CA -0.762 57.755 58.200 0.527 0.000 0.849 108 S CB 1.692 65.090 63.200 0.330 0.000 1.113 108 S HN 0.073 nan 8.310 nan 0.000 0.458 109 W N 1.679 123.270 121.300 0.485 0.000 3.405 109 W HA 0.735 5.396 4.660 0.001 0.000 0.329 109 W C -1.678 175.116 176.519 0.458 0.000 1.142 109 W CA -0.378 57.267 57.345 0.500 0.000 1.235 109 W CB 1.567 31.360 29.460 0.555 0.000 1.341 109 W HN 0.872 nan 8.180 nan 0.000 0.481 110 S N 4.775 120.639 115.700 0.274 0.000 2.570 110 S HA 0.837 5.307 4.470 0.001 0.000 0.286 110 S C -1.896 172.490 174.600 -0.357 0.000 1.099 110 S CA -0.509 57.598 58.200 -0.154 0.000 0.913 110 S CB 2.162 65.374 63.200 0.020 0.000 1.085 110 S HN 0.332 nan 8.310 nan 0.000 0.480 111 F N 1.068 120.405 119.950 -1.021 0.000 2.628 111 F HA 0.597 5.125 4.527 0.001 0.000 0.309 111 F C -1.221 174.216 175.800 -0.605 0.000 1.108 111 F CA -0.043 57.433 58.000 -0.873 0.000 0.971 111 F CB 1.769 39.911 39.000 -1.429 0.000 1.279 111 F HN 0.488 nan 8.300 nan 0.000 0.441 112 T N 3.350 117.326 114.554 -0.964 0.000 2.928 112 T HA 0.564 4.915 4.350 0.001 0.000 0.296 112 T C -1.210 173.021 174.700 -0.781 0.000 1.000 112 T CA -0.811 60.934 62.100 -0.592 0.000 0.989 112 T CB 1.428 70.155 68.868 -0.235 0.000 1.005 112 T HN 0.659 nan 8.240 nan 0.000 0.442 113 S N 3.099 118.533 115.700 -0.444 0.000 2.500 113 S HA 0.792 5.262 4.470 0.001 0.000 0.301 113 S C -1.055 173.522 174.600 -0.038 0.000 1.092 113 S CA -1.039 57.072 58.200 -0.148 0.000 1.030 113 S CB 1.745 65.011 63.200 0.111 0.000 1.031 113 S HN 0.562 nan 8.310 nan 0.000 0.483 114 K N 1.947 122.337 120.400 -0.016 0.000 2.464 114 K HA 0.548 4.869 4.320 0.001 0.000 0.253 114 K C -1.579 175.003 176.600 -0.031 0.000 0.933 114 K CA -0.677 55.590 56.287 -0.033 0.000 0.801 114 K CB 2.212 34.674 32.500 -0.063 0.000 1.271 114 K HN 0.615 nan 8.250 nan 0.000 0.430 115 L N 2.882 124.071 121.223 -0.057 0.000 2.372 115 L HA 0.430 4.770 4.340 0.001 0.000 0.274 115 L C -0.692 176.125 176.870 -0.088 0.000 0.988 115 L CA -0.753 54.027 54.840 -0.100 0.000 0.833 115 L CB 1.630 43.584 42.059 -0.174 0.000 1.236 115 L HN 0.368 nan 8.230 nan 0.000 0.410 116 K N 2.418 122.768 120.400 -0.084 0.000 2.263 116 K HA 0.422 4.743 4.320 0.001 0.000 0.272 116 K C 0.000 176.559 176.600 -0.069 0.000 1.033 116 K CA -0.377 55.873 56.287 -0.062 0.000 0.884 116 K CB 1.817 34.286 32.500 -0.052 0.000 1.107 116 K HN 0.648 nan 8.250 nan 0.000 0.460 117 S N 0.793 116.460 115.700 -0.054 0.000 2.713 117 S HA 0.065 4.536 4.470 0.001 0.000 0.277 117 S C 0.866 175.444 174.600 -0.036 0.000 1.168 117 S CA -0.640 57.523 58.200 -0.062 0.000 0.994 117 S CB 0.683 63.848 63.200 -0.058 0.000 1.054 117 S HN 0.783 nan 8.310 nan 0.000 0.555 118 N N -0.337 118.339 118.700 -0.039 0.000 2.461 118 N HA 0.036 4.776 4.740 0.001 0.000 0.188 118 N C -0.116 175.380 175.510 -0.022 0.000 1.134 118 N CA -0.182 52.852 53.050 -0.027 0.000 0.878 118 N CB 0.027 38.498 38.487 -0.028 0.000 0.972 118 N HN 0.310 nan 8.380 nan 0.000 0.456 119 S N 0.751 116.440 115.700 -0.019 0.000 2.565 119 S HA 0.056 4.527 4.470 0.001 0.000 0.276 119 S C 0.035 174.620 174.600 -0.026 0.000 1.326 119 S CA -0.623 57.566 58.200 -0.019 0.000 1.045 119 S CB 0.932 64.126 63.200 -0.010 0.000 0.918 119 S HN 0.285 nan 8.310 nan 0.000 0.505 120 T N 3.494 118.011 114.554 -0.062 0.000 2.642 120 T HA -0.037 4.313 4.350 0.001 0.000 0.258 120 T C 0.817 175.359 174.700 -0.263 0.000 1.022 120 T CA 0.295 62.312 62.100 -0.139 0.000 1.266 120 T CB -0.466 68.299 68.868 -0.172 0.000 0.987 120 T HN 0.636 nan 8.240 nan 0.000 0.518 121 H N 1.895 120.951 119.070 -0.023 0.000 2.261 121 H HA 0.213 4.770 4.556 0.001 0.000 0.301 121 H C 0.927 176.234 175.328 -0.034 0.000 1.067 121 H CA 0.922 56.953 56.048 -0.028 0.000 1.297 121 H CB 0.142 29.887 29.762 -0.029 0.000 1.377 121 H HN 0.638 nan 8.280 nan 0.000 0.492 122 E N 0.482 120.765 120.200 0.138 0.000 2.281 122 E HA 0.280 4.631 4.350 0.001 0.000 0.266 122 E C -1.358 175.280 176.600 0.064 0.000 0.893 122 E CA -0.645 55.871 56.400 0.194 0.000 0.798 122 E CB 1.298 31.070 29.700 0.120 0.000 1.245 122 E HN 0.227 nan 8.360 nan 0.000 0.410 123 T N 3.664 118.221 114.554 0.005 0.000 2.806 123 T HA 0.469 4.820 4.350 0.001 0.000 0.290 123 T C -0.331 174.345 174.700 -0.039 0.000 0.966 123 T CA -0.857 61.200 62.100 -0.072 0.000 1.060 123 T CB 0.539 69.305 68.868 -0.171 0.000 0.927 123 T HN 0.344 nan 8.240 nan 0.000 0.485 124 N N 1.121 119.801 118.700 -0.033 0.000 2.258 124 N HA 0.691 5.432 4.740 0.001 0.000 0.299 124 N C -1.129 174.379 175.510 -0.003 0.000 1.047 124 N CA -0.668 52.380 53.050 -0.003 0.000 0.814 124 N CB 2.531 41.020 38.487 0.003 0.000 1.413 124 N HN 0.787 nan 8.380 nan 0.000 0.478 125 A N 1.121 123.956 122.820 0.024 0.000 2.594 125 A HA 0.671 4.992 4.320 0.001 0.000 0.295 125 A C -1.899 175.733 177.584 0.080 0.000 1.071 125 A CA -0.557 51.496 52.037 0.027 0.000 0.685 125 A CB 1.602 20.594 19.000 -0.013 0.000 1.285 125 A HN 0.510 nan 8.150 nan 0.000 0.405 126 L N 1.184 122.467 121.223 0.099 0.000 2.385 126 L HA 0.849 5.190 4.340 0.001 0.000 0.273 126 L C -1.000 175.931 176.870 0.102 0.000 0.990 126 L CA -0.102 54.830 54.840 0.153 0.000 0.821 126 L CB 1.934 44.149 42.059 0.260 0.000 1.279 126 L HN 0.963 nan 8.230 nan 0.000 0.412 127 H N 4.005 123.057 119.070 -0.030 0.000 2.771 127 H HA 0.727 5.284 4.556 0.001 0.000 0.361 127 H C -1.726 173.526 175.328 -0.126 0.000 1.108 127 H CA -0.648 55.305 56.048 -0.159 0.000 1.201 127 H CB 1.394 31.064 29.762 -0.153 0.000 1.681 127 H HN 0.499 nan 8.280 nan 0.000 0.534 128 F N 2.797 122.181 119.950 -0.944 0.000 2.613 128 F HA 0.632 5.160 4.527 0.001 0.000 0.314 128 F C -1.553 173.642 175.800 -1.008 0.000 1.075 128 F CA -1.419 56.005 58.000 -0.961 0.000 0.945 128 F CB 1.813 40.206 39.000 -1.011 0.000 1.310 128 F HN 0.588 nan 8.300 nan 0.000 0.467 129 M N 3.450 122.762 119.600 -0.480 0.000 2.238 129 M HA 0.575 5.056 4.480 0.001 0.000 0.278 129 M C -2.536 173.613 176.300 -0.252 0.000 1.040 129 M CA -0.264 54.894 55.300 -0.236 0.000 0.969 129 M CB 1.555 34.095 32.600 -0.100 0.000 1.694 129 M HN 0.678 nan 8.290 nan 0.000 0.472 130 F N 3.806 123.756 119.950 0.000 0.000 2.444 130 F HA 0.460 4.988 4.527 0.001 0.000 0.342 130 F C 0.889 176.603 175.800 -0.144 0.000 1.121 130 F CA -0.475 57.420 58.000 -0.175 0.000 0.997 130 F CB 1.239 40.011 39.000 -0.380 0.000 1.130 130 F HN 0.610 nan 8.300 nan 0.000 0.454 131 N N 2.293 120.984 118.700 -0.015 0.000 2.177 131 N HA 0.049 4.790 4.740 0.001 0.000 0.218 131 N C -0.720 174.787 175.510 -0.005 0.000 1.182 131 N CA 0.178 53.250 53.050 0.036 0.000 0.882 131 N CB 0.804 39.325 38.487 0.057 0.000 1.052 131 N HN 0.803 nan 8.380 nan 0.000 0.519 132 Q N -0.896 118.809 119.800 -0.158 0.000 2.633 132 Q HA 0.431 4.772 4.340 0.001 0.000 0.289 132 Q C -1.859 173.965 176.000 -0.293 0.000 0.940 132 Q CA -0.767 54.996 55.803 -0.066 0.000 0.785 132 Q CB 1.111 29.867 28.738 0.030 0.000 1.467 132 Q HN -0.140 nan 8.270 nan 0.000 0.401 133 F N 1.089 121.143 119.950 0.173 0.000 2.562 133 F HA 0.530 5.057 4.527 0.001 0.000 0.319 133 F C 0.033 175.898 175.800 0.109 0.000 1.154 133 F CA -0.511 57.583 58.000 0.157 0.000 0.931 133 F CB 2.506 41.565 39.000 0.098 0.000 1.198 133 F HN 0.757 nan 8.300 nan 0.000 0.444 134 S N 1.599 117.447 115.700 0.246 0.000 2.730 134 S HA 0.475 4.945 4.470 0.001 0.000 0.284 134 S C 1.010 175.693 174.600 0.138 0.000 1.153 134 S CA -0.775 57.520 58.200 0.159 0.000 0.995 134 S CB 1.581 64.848 63.200 0.112 0.000 1.058 134 S HN 0.523 nan 8.310 nan 0.000 0.552 135 K N 0.607 121.064 120.400 0.094 0.000 2.089 135 K HA -0.047 4.274 4.320 0.001 0.000 0.210 135 K C 0.409 177.046 176.600 0.061 0.000 1.048 135 K CA 1.885 58.213 56.287 0.069 0.000 0.926 135 K CB -0.590 31.941 32.500 0.052 0.000 0.714 135 K HN 0.728 nan 8.250 nan 0.000 0.448 136 D N 0.216 120.653 120.400 0.062 0.000 2.434 136 D HA 0.071 4.712 4.640 0.001 0.000 0.275 136 D C -1.215 175.124 176.300 0.064 0.000 1.172 136 D CA -0.439 53.591 54.000 0.050 0.000 0.916 136 D CB 0.377 41.196 40.800 0.031 0.000 1.041 136 D HN -0.113 nan 8.370 nan 0.000 0.501 137 Q N 2.579 122.433 119.800 0.091 0.000 2.681 137 Q HA 0.206 4.547 4.340 0.001 0.000 0.222 137 Q C 0.710 176.765 176.000 0.092 0.000 1.258 137 Q CA -0.074 55.811 55.803 0.136 0.000 1.014 137 Q CB 0.535 29.407 28.738 0.222 0.000 1.384 137 Q HN 0.256 nan 8.270 nan 0.000 0.570 138 K N 1.049 121.466 120.400 0.028 0.000 2.283 138 K HA -0.112 4.209 4.320 0.001 0.000 0.202 138 K C 0.361 176.875 176.600 -0.144 0.000 1.048 138 K CA 1.261 57.514 56.287 -0.057 0.000 0.948 138 K CB 0.354 32.787 32.500 -0.113 0.000 0.742 138 K HN 0.603 nan 8.250 nan 0.000 0.458 139 D N 0.311 120.659 120.400 -0.086 0.000 2.319 139 D HA -0.010 4.631 4.640 0.001 0.000 0.230 139 D C 0.166 176.432 176.300 -0.056 0.000 1.094 139 D CA 0.173 54.069 54.000 -0.174 0.000 0.856 139 D CB -0.111 40.608 40.800 -0.136 0.000 0.915 139 D HN 0.060 nan 8.370 nan 0.000 0.517 140 L N 0.412 121.680 121.223 0.075 0.000 2.346 140 L HA 0.459 4.800 4.340 0.001 0.000 0.276 140 L C -0.143 176.776 176.870 0.083 0.000 1.006 140 L CA -1.099 53.789 54.840 0.079 0.000 0.817 140 L CB 2.484 44.588 42.059 0.074 0.000 1.272 140 L HN -0.212 nan 8.230 nan 0.000 0.421 141 I N 4.289 124.887 120.570 0.047 0.000 2.291 141 I HA 0.256 4.427 4.170 0.001 0.000 0.290 141 I C -0.281 175.835 176.117 -0.002 0.000 1.050 141 I CA -0.184 61.123 61.300 0.013 0.000 1.245 141 I CB 0.676 38.643 38.000 -0.055 0.000 1.405 141 I HN 0.314 nan 8.210 nan 0.000 0.478 142 L N 7.186 128.406 121.223 -0.005 0.000 2.312 142 L HA 0.453 4.794 4.340 0.001 0.000 0.281 142 L C -0.146 176.705 176.870 -0.031 0.000 1.070 142 L CA -0.464 54.360 54.840 -0.026 0.000 0.805 142 L CB 0.928 42.971 42.059 -0.027 0.000 1.174 142 L HN 0.579 nan 8.230 nan 0.000 0.434 143 Q N 1.391 121.166 119.800 -0.042 0.000 2.394 143 Q HA 0.604 4.945 4.340 0.001 0.000 0.273 143 Q C 0.373 176.339 176.000 -0.057 0.000 1.089 143 Q CA -0.213 55.561 55.803 -0.047 0.000 0.812 143 Q CB 2.563 31.272 28.738 -0.049 0.000 1.353 143 Q HN 0.832 nan 8.270 nan 0.000 0.438 144 G N 2.167 110.934 108.800 -0.055 0.000 2.556 144 G HA2 -0.305 3.656 3.960 0.001 0.000 0.283 144 G HA3 -0.305 3.656 3.960 0.001 0.000 0.283 144 G C -0.067 174.803 174.900 -0.050 0.000 1.177 144 G CA 0.306 45.372 45.100 -0.057 0.000 0.978 144 G HN 0.725 nan 8.290 nan 0.000 0.554 145 D N 2.027 122.395 120.400 -0.054 0.000 2.340 145 D HA 0.446 5.086 4.640 0.001 0.000 0.220 145 D C 1.440 177.708 176.300 -0.052 0.000 1.039 145 D CA 0.926 54.898 54.000 -0.047 0.000 0.866 145 D CB -0.156 40.618 40.800 -0.044 0.000 0.913 145 D HN 0.855 nan 8.370 nan 0.000 0.523 146 A N 0.918 123.699 122.820 -0.065 0.000 2.462 146 A HA 0.435 4.755 4.320 0.001 0.000 0.243 146 A C 0.795 178.339 177.584 -0.066 0.000 1.076 146 A CA 0.070 52.059 52.037 -0.080 0.000 0.773 146 A CB 0.169 19.109 19.000 -0.100 0.000 1.010 146 A HN 0.166 nan 8.150 nan 0.000 0.493 147 T N -0.944 113.566 114.554 -0.072 0.000 2.896 147 T HA 0.783 5.134 4.350 0.001 0.000 0.297 147 T C -0.368 174.293 174.700 -0.066 0.000 1.108 147 T CA -0.066 62.005 62.100 -0.049 0.000 1.004 147 T CB 1.561 70.412 68.868 -0.028 0.000 1.159 147 T HN 1.245 nan 8.240 nan 0.000 0.499 148 T N -2.123 112.418 114.554 -0.021 0.000 2.908 148 T HA 0.740 5.091 4.350 0.001 0.000 0.290 148 T C 1.055 175.792 174.700 0.062 0.000 1.034 148 T CA -0.097 62.011 62.100 0.015 0.000 1.010 148 T CB 1.183 70.102 68.868 0.085 0.000 1.068 148 T HN 2.105 nan 8.240 nan 0.000 0.481 149 G N 1.065 109.928 108.800 0.106 0.000 2.238 149 G HA2 -0.201 3.760 3.960 0.001 0.000 0.217 149 G HA3 -0.201 3.760 3.960 0.001 0.000 0.217 149 G C 0.240 175.189 174.900 0.082 0.000 0.996 149 G CA -0.098 45.067 45.100 0.108 0.000 0.632 149 G HN 1.059 nan 8.290 nan 0.000 0.503 150 T N 2.146 116.736 114.554 0.059 0.000 2.769 150 T HA 0.423 4.774 4.350 0.001 0.000 0.293 150 T C 0.638 175.377 174.700 0.065 0.000 0.931 150 T CA 0.844 62.974 62.100 0.050 0.000 1.139 150 T CB 0.761 69.648 68.868 0.031 0.000 0.881 150 T HN 0.371 nan 8.240 nan 0.000 0.532 151 D N 2.541 122.981 120.400 0.066 0.000 2.911 151 D HA -0.218 4.423 4.640 0.001 0.000 0.227 151 D C 1.210 177.573 176.300 0.105 0.000 1.164 151 D CA 1.466 55.511 54.000 0.075 0.000 0.782 151 D CB -1.005 39.836 40.800 0.069 0.000 1.094 151 D HN 1.190 nan 8.370 nan 0.000 0.425 152 G N -0.685 108.188 108.800 0.122 0.000 2.155 152 G HA2 -0.333 3.628 3.960 0.001 0.000 0.257 152 G HA3 -0.333 3.628 3.960 0.001 0.000 0.257 152 G C 0.292 175.359 174.900 0.278 0.000 0.983 152 G CA 0.655 45.859 45.100 0.173 0.000 0.676 152 G HN 0.465 nan 8.290 nan 0.000 0.528 153 N N -0.798 118.034 118.700 0.219 0.000 2.471 153 N HA 0.665 5.406 4.740 0.001 0.000 0.288 153 N C -0.527 174.962 175.510 -0.036 0.000 1.220 153 N CA -0.770 52.403 53.050 0.206 0.000 0.893 153 N CB 1.530 40.086 38.487 0.116 0.000 1.256 153 N HN 0.278 nan 8.380 nan 0.000 0.534 154 L N 1.118 122.079 121.223 -0.436 0.000 2.265 154 L HA 0.334 4.675 4.340 0.001 0.000 0.289 154 L C -0.442 176.255 176.870 -0.289 0.000 1.033 154 L CA -0.116 54.368 54.840 -0.592 0.000 0.814 154 L CB 0.343 41.643 42.059 -1.264 0.000 1.203 154 L HN 0.280 nan 8.230 nan 0.000 0.423 155 E N 6.030 126.127 120.200 -0.172 0.000 2.046 155 E HA 0.163 4.514 4.350 0.001 0.000 0.279 155 E C 0.795 177.327 176.600 -0.113 0.000 0.989 155 E CA -0.117 56.224 56.400 -0.099 0.000 0.798 155 E CB 1.464 31.134 29.700 -0.050 0.000 1.086 155 E HN 0.782 nan 8.360 nan 0.000 0.399 156 L N 1.508 122.659 121.223 -0.120 0.000 2.093 156 L HA -0.093 4.248 4.340 0.001 0.000 0.208 156 L C 1.388 178.206 176.870 -0.086 0.000 1.085 156 L CA 1.134 55.899 54.840 -0.126 0.000 0.755 156 L CB -0.193 41.778 42.059 -0.146 0.000 0.904 156 L HN 0.397 nan 8.230 nan 0.000 0.435 157 T N -3.249 111.270 114.554 -0.059 0.000 2.942 157 T HA 0.490 4.841 4.350 0.001 0.000 0.289 157 T C -0.260 174.423 174.700 -0.029 0.000 1.044 157 T CA -0.960 61.115 62.100 -0.042 0.000 1.023 157 T CB 2.255 71.105 68.868 -0.029 0.000 1.123 157 T HN -0.156 nan 8.240 nan 0.000 0.512 158 R N 0.352 120.837 120.500 -0.024 0.000 2.491 158 R HA 0.527 4.867 4.340 0.001 0.000 0.283 158 R C -1.111 175.185 176.300 -0.007 0.000 1.072 158 R CA -0.142 55.948 56.100 -0.018 0.000 1.048 158 R CB -0.062 30.227 30.300 -0.018 0.000 0.983 158 R HN 0.608 nan 8.270 nan 0.000 0.450 159 V N 4.108 124.019 119.914 -0.004 0.000 2.588 159 V HA 0.354 4.475 4.120 0.001 0.000 0.304 159 V C -0.115 175.981 176.094 0.003 0.000 1.042 159 V CA -0.805 61.497 62.300 0.004 0.000 0.877 159 V CB 1.716 33.544 31.823 0.010 0.000 0.996 159 V HN 1.018 nan 8.190 nan 0.000 0.425 160 S N 2.868 118.571 115.700 0.005 0.000 2.600 160 S HA 0.132 4.603 4.470 0.001 0.000 0.265 160 S C 1.433 176.037 174.600 0.007 0.000 1.325 160 S CA 0.512 58.714 58.200 0.004 0.000 1.002 160 S CB 1.289 64.491 63.200 0.003 0.000 0.921 160 S HN 0.710 nan 8.310 nan 0.000 0.554 161 S N 0.906 116.610 115.700 0.006 0.000 2.419 161 S HA -0.152 4.318 4.470 0.001 0.000 0.235 161 S C 1.832 176.438 174.600 0.010 0.000 1.019 161 S CA 1.481 59.686 58.200 0.008 0.000 0.982 161 S CB -1.013 62.191 63.200 0.006 0.000 0.789 161 S HN 0.885 nan 8.310 nan 0.000 0.490 162 N N -0.227 118.479 118.700 0.010 0.000 2.398 162 N HA 0.068 4.808 4.740 0.001 0.000 0.188 162 N C 1.061 176.580 175.510 0.015 0.000 1.122 162 N CA 0.947 54.004 53.050 0.012 0.000 0.866 162 N CB 0.105 38.597 38.487 0.010 0.000 0.970 162 N HN 0.424 nan 8.380 nan 0.000 0.462 163 G N 0.810 109.619 108.800 0.016 0.000 2.157 163 G HA2 -0.309 3.652 3.960 0.001 0.000 0.248 163 G HA3 -0.309 3.652 3.960 0.001 0.000 0.248 163 G C -0.042 174.870 174.900 0.020 0.000 0.979 163 G CA 0.399 45.511 45.100 0.019 0.000 0.650 163 G HN 0.752 nan 8.290 nan 0.000 0.529 164 S N 1.434 117.144 115.700 0.016 0.000 2.523 164 S HA 0.668 5.139 4.470 0.001 0.000 0.275 164 S C -1.532 173.079 174.600 0.018 0.000 1.281 164 S CA -0.835 57.375 58.200 0.018 0.000 1.050 164 S CB 2.177 65.385 63.200 0.014 0.000 0.937 164 S HN 0.335 nan 8.310 nan 0.000 0.492 165 P HA 0.137 nan 4.420 nan 0.000 0.269 165 P C -0.876 176.432 177.300 0.014 0.000 1.215 165 P CA -0.185 62.928 63.100 0.022 0.000 0.780 165 P CB 0.468 32.190 31.700 0.036 0.000 0.898 166 Q N 0.716 120.520 119.800 0.007 0.000 2.266 166 Q HA 0.485 4.826 4.340 0.001 0.000 0.261 166 Q C 0.775 176.772 176.000 -0.004 0.000 0.985 166 Q CA -0.542 55.260 55.803 -0.002 0.000 0.873 166 Q CB 1.613 30.346 28.738 -0.008 0.000 1.306 166 Q HN 0.564 nan 8.270 nan 0.000 0.447 167 G N 0.163 108.955 108.800 -0.013 0.000 2.651 167 G HA2 0.234 4.195 3.960 0.001 0.000 0.260 167 G HA3 0.234 4.195 3.960 0.001 0.000 0.260 167 G C -0.214 174.671 174.900 -0.025 0.000 1.216 167 G CA -0.176 44.911 45.100 -0.020 0.000 0.913 167 G HN 0.671 nan 8.290 nan 0.000 0.535 168 S N -1.720 113.962 115.700 -0.030 0.000 3.631 168 S HA -0.163 4.308 4.470 0.001 0.000 0.366 168 S C 0.333 174.914 174.600 -0.032 0.000 0.993 168 S CA 0.993 59.173 58.200 -0.033 0.000 1.167 168 S CB -1.512 61.667 63.200 -0.035 0.000 0.909 168 S HN 1.146 nan 8.310 nan 0.000 0.478 169 S N -0.389 115.292 115.700 -0.030 0.000 2.542 169 S HA 0.848 5.319 4.470 0.001 0.000 0.293 169 S C -0.685 173.889 174.600 -0.043 0.000 1.089 169 S CA -0.258 57.921 58.200 -0.034 0.000 0.961 169 S CB 2.185 65.369 63.200 -0.028 0.000 1.062 169 S HN 0.848 nan 8.310 nan 0.000 0.483 170 V N 2.741 122.622 119.914 -0.054 0.000 2.932 170 V HA 0.933 5.054 4.120 0.001 0.000 0.307 170 V C -0.242 175.805 176.094 -0.079 0.000 1.147 170 V CA 0.432 62.689 62.300 -0.072 0.000 0.951 170 V CB 1.635 33.410 31.823 -0.080 0.000 1.031 170 V HN 1.216 nan 8.190 nan 0.000 0.426 171 G N 5.336 114.079 108.800 -0.094 0.000 2.703 171 G HA2 0.767 4.728 3.960 0.001 0.000 0.294 171 G HA3 0.767 4.728 3.960 0.001 0.000 0.294 171 G C -1.807 173.025 174.900 -0.113 0.000 1.451 171 G CA -0.877 44.166 45.100 -0.096 0.000 0.869 171 G HN 0.795 nan 8.290 nan 0.000 0.516 172 R N -0.617 119.825 120.500 -0.097 0.000 2.774 172 R HA 0.811 5.151 4.340 0.001 0.000 0.272 172 R C -1.121 175.135 176.300 -0.073 0.000 1.000 172 R CA -1.007 55.050 56.100 -0.072 0.000 0.906 172 R CB 2.589 32.880 30.300 -0.014 0.000 1.227 172 R HN 0.880 nan 8.270 nan 0.000 0.468 173 A N 2.137 124.900 122.820 -0.096 0.000 2.359 173 A HA 0.661 4.982 4.320 0.001 0.000 0.303 173 A C -1.381 176.176 177.584 -0.045 0.000 1.066 173 A CA -0.618 51.366 52.037 -0.088 0.000 0.730 173 A CB 0.932 19.833 19.000 -0.165 0.000 1.211 173 A HN 0.391 nan 8.150 nan 0.000 0.439 174 L N 1.980 123.223 121.223 0.034 0.000 2.346 174 L HA 0.564 4.905 4.340 0.001 0.000 0.274 174 L C -0.164 176.793 176.870 0.145 0.000 1.007 174 L CA -0.366 54.511 54.840 0.062 0.000 0.818 174 L CB 1.317 43.366 42.059 -0.017 0.000 1.284 174 L HN 0.696 nan 8.230 nan 0.000 0.424 175 F N 0.980 120.953 119.950 0.039 0.000 2.518 175 F HA 0.019 4.546 4.527 0.001 0.000 0.359 175 F C 1.094 176.881 175.800 -0.022 0.000 1.118 175 F CA 0.194 58.113 58.000 -0.134 0.000 1.287 175 F CB 0.493 39.193 39.000 -0.499 0.000 1.132 175 F HN 0.508 nan 8.300 nan 0.000 0.587 176 Y N 4.108 123.834 120.300 -0.957 0.000 2.200 176 Y HA 0.084 4.635 4.550 0.001 0.000 0.290 176 Y C 1.234 176.906 175.900 -0.379 0.000 1.137 176 Y CA 1.234 58.994 58.100 -0.567 0.000 1.163 176 Y CB -0.449 37.676 38.460 -0.559 0.000 0.988 176 Y HN 0.579 nan 8.280 nan 0.000 0.518 177 A N 1.485 124.158 122.820 -0.245 0.000 2.388 177 A HA 0.352 4.672 4.320 0.001 0.000 0.257 177 A C -2.393 175.298 177.584 0.177 0.000 1.095 177 A CA -1.469 50.624 52.037 0.093 0.000 0.791 177 A CB -0.519 18.657 19.000 0.293 0.000 1.029 177 A HN 0.174 nan 8.150 nan 0.000 0.489 178 P HA 0.290 nan 4.420 nan 0.000 0.269 178 P C -0.800 176.791 177.300 0.485 0.000 1.215 178 P CA -0.090 63.162 63.100 0.253 0.000 0.780 178 P CB 0.581 32.357 31.700 0.126 0.000 0.898 179 V N 2.163 122.371 119.914 0.491 0.000 2.487 179 V HA 0.226 4.347 4.120 0.001 0.000 0.298 179 V C -0.014 176.217 176.094 0.229 0.000 1.028 179 V CA -0.530 62.005 62.300 0.393 0.000 0.860 179 V CB 1.122 33.110 31.823 0.274 0.000 0.991 179 V HN 0.587 nan 8.190 nan 0.000 0.427 180 H N 4.934 123.864 119.070 -0.233 0.000 2.761 180 H HA 0.393 4.950 4.556 0.001 0.000 0.284 180 H C 0.895 176.059 175.328 -0.273 0.000 1.105 180 H CA -0.511 55.067 56.048 -0.783 0.000 1.352 180 H CB 1.092 30.189 29.762 -1.109 0.000 1.423 180 H HN 0.798 nan 8.280 nan 0.000 0.464 181 I N 1.641 122.204 120.570 -0.012 0.000 3.968 181 I HA 0.300 4.471 4.170 0.001 0.000 0.328 181 I C -0.283 175.911 176.117 0.129 0.000 1.290 181 I CA -0.279 61.084 61.300 0.105 0.000 1.163 181 I CB 0.504 38.623 38.000 0.198 0.000 1.024 181 I HN 0.336 nan 8.210 nan 0.000 0.413 182 W N 1.780 122.966 121.300 -0.190 0.000 3.138 182 W HA 0.637 5.298 4.660 0.001 0.000 0.331 182 W C -1.459 174.833 176.519 -0.378 0.000 1.166 182 W CA -0.394 56.846 57.345 -0.176 0.000 1.212 182 W CB 1.403 30.836 29.460 -0.045 0.000 1.399 182 W HN -0.122 nan 8.180 nan 0.000 0.514 183 E N 1.833 121.253 120.200 -1.299 0.000 2.366 183 E HA 0.171 4.522 4.350 0.001 0.000 0.278 183 E C 0.589 176.203 176.600 -1.643 0.000 0.923 183 E CA 0.207 55.828 56.400 -1.298 0.000 0.761 183 E CB 2.371 31.560 29.700 -0.852 0.000 1.231 183 E HN 0.524 nan 8.360 nan 0.000 0.443 184 S N 1.313 116.251 115.700 -1.272 0.000 2.419 184 S HA -0.092 4.379 4.470 0.001 0.000 0.233 184 S C 1.350 175.722 174.600 -0.379 0.000 1.016 184 S CA 1.513 59.271 58.200 -0.736 0.000 0.974 184 S CB 0.032 63.111 63.200 -0.200 0.000 0.786 184 S HN 0.294 nan 8.310 nan 0.000 0.492 185 S N 1.426 116.927 115.700 -0.333 0.000 2.548 185 S HA 0.540 5.010 4.470 0.001 0.000 0.215 185 S C 0.831 175.309 174.600 -0.204 0.000 0.976 185 S CA 0.168 58.251 58.200 -0.196 0.000 0.908 185 S CB -0.142 62.976 63.200 -0.137 0.000 0.781 185 S HN 0.791 nan 8.310 nan 0.000 0.519 186 A N 1.493 124.124 122.820 -0.314 0.000 2.477 186 A HA 0.355 4.676 4.320 0.001 0.000 0.246 186 A C 1.331 178.826 177.584 -0.149 0.000 1.078 186 A CA -0.239 51.653 52.037 -0.241 0.000 0.770 186 A CB 0.249 19.055 19.000 -0.324 0.000 1.011 186 A HN 0.414 nan 8.150 nan 0.000 0.494 187 V N 1.284 121.140 119.914 -0.096 0.000 3.307 187 V HA 0.390 4.511 4.120 0.001 0.000 0.253 187 V C 0.593 176.657 176.094 -0.049 0.000 1.149 187 V CA 1.005 63.270 62.300 -0.058 0.000 1.112 187 V CB -0.435 31.361 31.823 -0.043 0.000 0.777 187 V HN 1.266 nan 8.190 nan 0.000 0.464 188 V N 0.086 119.963 119.914 -0.060 0.000 2.851 188 V HA 0.909 5.030 4.120 0.001 0.000 0.307 188 V C -0.806 175.255 176.094 -0.055 0.000 1.129 188 V CA 0.104 62.371 62.300 -0.055 0.000 0.932 188 V CB 1.489 33.275 31.823 -0.061 0.000 1.024 188 V HN 0.863 nan 8.190 nan 0.000 0.426 189 A N 4.673 127.478 122.820 -0.025 0.000 2.386 189 A HA 1.030 5.351 4.320 0.001 0.000 0.311 189 A C -0.273 177.329 177.584 0.030 0.000 1.068 189 A CA 0.043 52.088 52.037 0.013 0.000 0.743 189 A CB 1.977 21.022 19.000 0.075 0.000 1.258 189 A HN 2.078 nan 8.150 nan 0.000 0.429 190 S N 0.363 116.088 115.700 0.042 0.000 2.579 190 S HA 0.915 5.386 4.470 0.001 0.000 0.272 190 S C -0.800 173.861 174.600 0.101 0.000 1.141 190 S CA -0.657 57.541 58.200 -0.003 0.000 0.843 190 S CB 1.335 64.478 63.200 -0.096 0.000 1.122 190 S HN 1.761 nan 8.310 nan 0.000 0.468 191 F N -0.998 118.982 119.950 0.050 0.000 2.626 191 F HA 0.925 5.453 4.527 0.001 0.000 0.311 191 F C -1.059 174.684 175.800 -0.096 0.000 1.088 191 F CA -0.929 57.011 58.000 -0.100 0.000 0.949 191 F CB 1.331 40.339 39.000 0.013 0.000 1.322 191 F HN 0.903 nan 8.300 nan 0.000 0.461 192 E N 1.624 121.808 120.200 -0.027 0.000 2.331 192 E HA 0.845 5.196 4.350 0.001 0.000 0.275 192 E C -1.948 174.617 176.600 -0.059 0.000 0.895 192 E CA -1.344 55.046 56.400 -0.017 0.000 0.753 192 E CB 2.253 31.903 29.700 -0.083 0.000 1.216 192 E HN 1.131 nan 8.360 nan 0.000 0.434 193 A N 1.914 124.752 122.820 0.030 0.000 2.498 193 A HA 0.828 5.149 4.320 0.001 0.000 0.298 193 A C -0.907 176.726 177.584 0.082 0.000 1.075 193 A CA -0.685 51.359 52.037 0.011 0.000 0.714 193 A CB 2.285 21.085 19.000 -0.333 0.000 1.299 193 A HN 0.536 nan 8.150 nan 0.000 0.407 194 T N 1.472 116.146 114.554 0.199 0.000 2.916 194 T HA 0.701 5.052 4.350 0.001 0.000 0.298 194 T C -1.109 173.829 174.700 0.397 0.000 1.031 194 T CA -0.174 62.028 62.100 0.170 0.000 0.993 194 T CB 0.891 69.876 68.868 0.194 0.000 1.045 194 T HN 1.060 nan 8.240 nan 0.000 0.454 195 F N -0.598 119.432 119.950 0.134 0.000 2.613 195 F HA 0.834 5.361 4.527 0.001 0.000 0.310 195 F C -0.348 175.559 175.800 0.180 0.000 1.085 195 F CA -1.077 57.060 58.000 0.229 0.000 0.945 195 F CB 1.401 40.508 39.000 0.177 0.000 1.298 195 F HN 0.515 nan 8.300 nan 0.000 0.455 196 T N 2.184 116.948 114.554 0.349 0.000 2.823 196 T HA 0.798 5.149 4.350 0.001 0.000 0.279 196 T C -1.158 173.743 174.700 0.334 0.000 0.998 196 T CA -0.459 61.734 62.100 0.156 0.000 0.994 196 T CB 0.856 69.707 68.868 -0.028 0.000 0.960 196 T HN 0.910 nan 8.240 nan 0.000 0.448 197 F N 2.208 122.263 119.950 0.176 0.000 2.626 197 F HA 0.791 5.319 4.527 0.001 0.000 0.311 197 F C -1.847 174.067 175.800 0.191 0.000 1.088 197 F CA -1.661 56.471 58.000 0.220 0.000 0.949 197 F CB 1.688 40.873 39.000 0.308 0.000 1.322 197 F HN 0.613 nan 8.300 nan 0.000 0.461 198 L N 3.788 125.203 121.223 0.320 0.000 2.415 198 L HA 0.588 4.929 4.340 0.001 0.000 0.268 198 L C -1.689 175.362 176.870 0.301 0.000 0.984 198 L CA -0.546 54.435 54.840 0.236 0.000 0.853 198 L CB 1.287 43.431 42.059 0.140 0.000 1.215 198 L HN 0.744 nan 8.230 nan 0.000 0.419 199 I N 5.044 125.837 120.570 0.372 0.000 2.330 199 I HA 0.379 4.549 4.170 0.001 0.000 0.289 199 I C -0.413 175.815 176.117 0.186 0.000 1.001 199 I CA -0.377 61.099 61.300 0.295 0.000 1.193 199 I CB 1.490 39.709 38.000 0.365 0.000 1.345 199 I HN 0.384 nan 8.210 nan 0.000 0.461 200 K N 4.443 124.921 120.400 0.130 0.000 2.426 200 K HA 0.719 5.040 4.320 0.001 0.000 0.251 200 K C -1.282 175.362 176.600 0.074 0.000 0.941 200 K CA -0.626 55.711 56.287 0.084 0.000 0.808 200 K CB 2.173 34.714 32.500 0.069 0.000 1.265 200 K HN 0.452 nan 8.250 nan 0.000 0.432 201 S N 2.928 118.662 115.700 0.057 0.000 2.541 201 S HA 0.543 5.014 4.470 0.001 0.000 0.271 201 S C -2.294 172.331 174.600 0.042 0.000 1.133 201 S CA -1.333 56.902 58.200 0.058 0.000 0.876 201 S CB 1.271 64.517 63.200 0.076 0.000 1.105 201 S HN 0.572 nan 8.310 nan 0.000 0.470 202 P HA 0.157 nan 4.420 nan 0.000 0.237 202 P C -0.551 176.770 177.300 0.035 0.000 1.178 202 P CA 0.547 63.666 63.100 0.032 0.000 0.766 202 P CB -0.061 31.656 31.700 0.030 0.000 0.876 203 D N -0.585 119.847 120.400 0.053 0.000 2.252 203 D HA 0.108 4.749 4.640 0.001 0.000 0.245 203 D C 1.224 177.536 176.300 0.021 0.000 1.009 203 D CA -0.301 53.743 54.000 0.073 0.000 0.870 203 D CB 1.781 42.676 40.800 0.158 0.000 1.251 203 D HN -0.076 nan 8.370 nan 0.000 0.460 204 S N 0.314 115.992 115.700 -0.038 0.000 2.474 204 S HA -0.140 4.331 4.470 0.001 0.000 0.235 204 S C 0.641 174.981 174.600 -0.433 0.000 0.997 204 S CA 0.751 58.804 58.200 -0.245 0.000 0.949 204 S CB -0.195 62.815 63.200 -0.317 0.000 0.766 204 S HN 0.458 nan 8.310 nan 0.000 0.517 205 H N 2.508 121.639 119.070 0.103 0.000 2.530 205 H HA 0.430 4.987 4.556 0.001 0.000 0.246 205 H C -2.821 172.617 175.328 0.184 0.000 1.346 205 H CA -2.106 53.995 56.048 0.089 0.000 1.424 205 H CB 0.595 30.386 29.762 0.049 0.000 1.445 205 H HN 0.372 nan 8.280 nan 0.000 0.511 206 P HA 0.354 nan 4.420 nan 0.000 0.272 206 P C -0.424 177.035 177.300 0.264 0.000 1.230 206 P CA -0.258 62.961 63.100 0.198 0.000 0.788 206 P CB 1.657 33.427 31.700 0.117 0.000 0.949 207 A N 0.851 123.801 122.820 0.216 0.000 2.610 207 A HA 0.424 4.745 4.320 0.001 0.000 0.291 207 A C -0.065 177.586 177.584 0.112 0.000 1.086 207 A CA -0.457 51.686 52.037 0.176 0.000 0.677 207 A CB 0.829 19.867 19.000 0.064 0.000 1.278 207 A HN 0.480 nan 8.150 nan 0.000 0.414 208 D N -0.351 120.097 120.400 0.080 0.000 2.454 208 D HA 0.404 5.044 4.640 0.001 0.000 0.219 208 D C 0.767 177.125 176.300 0.097 0.000 1.081 208 D CA 1.499 55.552 54.000 0.088 0.000 0.867 208 D CB 1.362 42.184 40.800 0.037 0.000 1.054 208 D HN 1.251 nan 8.370 nan 0.000 0.500 209 G N 0.579 109.425 108.800 0.076 0.000 2.369 209 G HA2 0.169 4.130 3.960 0.001 0.000 0.295 209 G HA3 0.169 4.130 3.960 0.001 0.000 0.295 209 G C -1.771 173.131 174.900 0.002 0.000 1.298 209 G CA -0.896 44.245 45.100 0.069 0.000 0.940 209 G HN 0.021 nan 8.290 nan 0.000 0.536 210 I N 0.312 120.858 120.570 -0.040 0.000 2.689 210 I HA 0.735 4.906 4.170 0.001 0.000 0.299 210 I C 0.290 176.345 176.117 -0.102 0.000 1.059 210 I CA -0.989 60.247 61.300 -0.107 0.000 1.055 210 I CB 2.186 40.100 38.000 -0.144 0.000 1.243 210 I HN 1.075 nan 8.210 nan 0.000 0.425 211 A N 4.473 127.219 122.820 -0.123 0.000 2.475 211 A HA 0.712 5.033 4.320 0.001 0.000 0.301 211 A C -1.469 176.079 177.584 -0.060 0.000 1.059 211 A CA -0.419 51.597 52.037 -0.035 0.000 0.710 211 A CB 1.449 20.440 19.000 -0.015 0.000 1.288 211 A HN 0.565 nan 8.150 nan 0.000 0.408 212 F N 3.062 122.975 119.950 -0.062 0.000 2.404 212 F HA 0.714 5.241 4.527 0.001 0.000 0.345 212 F C -0.722 175.154 175.800 0.126 0.000 1.110 212 F CA -1.101 56.869 58.000 -0.050 0.000 1.130 212 F CB 0.601 39.684 39.000 0.139 0.000 1.129 212 F HN 0.565 nan 8.300 nan 0.000 0.500 213 F N 5.312 124.689 119.950 -0.956 0.000 2.629 213 F HA 0.828 5.356 4.527 0.001 0.000 0.316 213 F C -1.925 173.393 175.800 -0.804 0.000 1.081 213 F CA -1.756 55.837 58.000 -0.680 0.000 0.954 213 F CB 1.179 39.939 39.000 -0.400 0.000 1.337 213 F HN 0.264 nan 8.300 nan 0.000 0.474 214 I N 1.901 122.256 120.570 -0.357 0.000 2.533 214 I HA 0.597 4.768 4.170 0.001 0.000 0.290 214 I C -0.612 175.482 176.117 -0.038 0.000 1.056 214 I CA -0.637 60.473 61.300 -0.316 0.000 1.057 214 I CB 1.945 39.780 38.000 -0.275 0.000 1.240 214 I HN 0.784 nan 8.210 nan 0.000 0.423 215 S N 3.959 119.649 115.700 -0.016 0.000 2.638 215 S HA 0.415 4.886 4.470 0.001 0.000 0.274 215 S C -1.117 173.507 174.600 0.041 0.000 1.157 215 S CA -0.889 57.350 58.200 0.066 0.000 0.826 215 S CB 1.490 64.789 63.200 0.165 0.000 1.139 215 S HN 0.778 nan 8.310 nan 0.000 0.474 216 N N 2.179 120.905 118.700 0.044 0.000 2.292 216 N HA -0.047 4.693 4.740 0.001 0.000 0.242 216 N C 1.699 177.231 175.510 0.036 0.000 1.243 216 N CA 0.464 53.542 53.050 0.046 0.000 0.851 216 N CB -0.019 38.486 38.487 0.031 0.000 1.093 216 N HN 0.793 nan 8.380 nan 0.000 0.450 217 I N -2.134 118.460 120.570 0.040 0.000 2.361 217 I HA -0.216 3.955 4.170 0.001 0.000 0.251 217 I C 0.528 176.630 176.117 -0.025 0.000 1.133 217 I CA 1.503 62.810 61.300 0.011 0.000 1.413 217 I CB -0.441 37.563 38.000 0.007 0.000 1.073 217 I HN 0.400 nan 8.210 nan 0.000 0.424 218 D N 0.957 121.343 120.400 -0.023 0.000 2.358 218 D HA 0.083 4.724 4.640 0.001 0.000 0.224 218 D C 0.811 177.093 176.300 -0.030 0.000 1.123 218 D CA -0.170 53.807 54.000 -0.038 0.000 0.833 218 D CB -0.265 40.512 40.800 -0.039 0.000 0.946 218 D HN 0.253 nan 8.370 nan 0.000 0.505 219 S N -0.320 115.374 115.700 -0.011 0.000 2.558 219 S HA 0.307 4.778 4.470 0.001 0.000 0.288 219 S C -0.008 174.572 174.600 -0.033 0.000 1.318 219 S CA -0.090 58.100 58.200 -0.015 0.000 1.056 219 S CB 0.334 63.556 63.200 0.037 0.000 0.853 219 S HN 0.231 nan 8.310 nan 0.000 0.505 220 S N 2.510 118.169 115.700 -0.068 0.000 2.627 220 S HA 0.494 4.965 4.470 0.001 0.000 0.283 220 S C -0.612 173.913 174.600 -0.126 0.000 1.127 220 S CA -0.762 57.390 58.200 -0.080 0.000 0.863 220 S CB 0.949 64.109 63.200 -0.067 0.000 1.121 220 S HN 0.740 nan 8.310 nan 0.000 0.479 221 I N 3.071 123.566 120.570 -0.126 0.000 2.668 221 I HA 0.128 4.299 4.170 0.001 0.000 0.285 221 I C -2.164 173.876 176.117 -0.128 0.000 1.168 221 I CA -1.279 59.927 61.300 -0.156 0.000 1.424 221 I CB 0.161 38.084 38.000 -0.128 0.000 1.377 221 I HN 0.309 nan 8.210 nan 0.000 0.560 222 P HA 0.032 nan 4.420 nan 0.000 0.271 222 P C -0.301 176.955 177.300 -0.074 0.000 1.218 222 P CA -0.274 62.767 63.100 -0.098 0.000 0.780 222 P CB 0.693 32.335 31.700 -0.095 0.000 0.901 223 S N 2.000 117.668 115.700 -0.053 0.000 2.558 223 S HA 0.283 4.753 4.470 0.001 0.000 0.293 223 S C 1.398 175.976 174.600 -0.037 0.000 1.292 223 S CA 0.998 59.173 58.200 -0.043 0.000 1.063 223 S CB -1.133 62.048 63.200 -0.033 0.000 0.831 223 S HN 0.906 nan 8.310 nan 0.000 0.499 224 G N 2.924 111.702 108.800 -0.037 0.000 2.179 224 G HA2 -0.270 3.691 3.960 0.001 0.000 0.257 224 G HA3 -0.270 3.691 3.960 0.001 0.000 0.257 224 G C 0.468 175.349 174.900 -0.030 0.000 1.010 224 G CA 0.676 45.758 45.100 -0.031 0.000 0.736 224 G HN 1.591 nan 8.290 nan 0.000 0.513 225 S N -0.359 115.315 115.700 -0.044 0.000 2.622 225 S HA 0.422 4.892 4.470 0.001 0.000 0.236 225 S C 1.146 175.715 174.600 -0.052 0.000 0.956 225 S CA 0.767 58.939 58.200 -0.047 0.000 0.971 225 S CB -0.016 63.135 63.200 -0.081 0.000 0.782 225 S HN 1.366 nan 8.310 nan 0.000 0.468 226 T N -1.124 113.403 114.554 -0.045 0.000 2.680 226 T HA 0.546 4.897 4.350 0.001 0.000 0.314 226 T C 1.386 176.067 174.700 -0.031 0.000 1.045 226 T CA 0.056 62.131 62.100 -0.042 0.000 1.025 226 T CB -0.307 68.538 68.868 -0.039 0.000 1.000 226 T HN 1.269 nan 8.240 nan 0.000 0.535 227 G N 1.842 110.624 108.800 -0.030 0.000 2.583 227 G HA2 -0.405 3.556 3.960 0.001 0.000 0.292 227 G HA3 -0.405 3.556 3.960 0.001 0.000 0.292 227 G C 0.845 175.738 174.900 -0.012 0.000 1.203 227 G CA 0.957 46.039 45.100 -0.030 0.000 0.987 227 G HN 1.247 nan 8.290 nan 0.000 0.554 228 R N 0.746 121.243 120.500 -0.005 0.000 2.241 228 R HA 0.175 4.516 4.340 0.001 0.000 0.224 228 R C 2.352 178.683 176.300 0.051 0.000 1.101 228 R CA 1.850 57.968 56.100 0.030 0.000 0.995 228 R CB -0.393 29.927 30.300 0.034 0.000 0.870 228 R HN 0.505 nan 8.270 nan 0.000 0.463 229 L N 0.915 122.163 121.223 0.041 0.000 2.558 229 L HA 0.170 4.511 4.340 0.001 0.000 0.225 229 L C 0.752 177.652 176.870 0.050 0.000 1.128 229 L CA 0.116 55.006 54.840 0.083 0.000 0.868 229 L CB -0.209 41.891 42.059 0.069 0.000 1.006 229 L HN 0.220 nan 8.230 nan 0.000 0.454 230 L N 0.151 121.372 121.223 -0.005 0.000 4.496 230 L HA -0.282 4.059 4.340 0.001 0.000 0.419 230 L C 1.174 177.953 176.870 -0.151 0.000 1.139 230 L CA 0.284 55.092 54.840 -0.054 0.000 0.975 230 L CB -2.326 39.722 42.059 -0.018 0.000 2.099 230 L HN 0.532 nan 8.230 nan 0.000 0.818 231 G N -0.910 107.794 108.800 -0.159 0.000 2.155 231 G HA2 -0.339 3.622 3.960 0.001 0.000 0.257 231 G HA3 -0.339 3.622 3.960 0.001 0.000 0.257 231 G C 0.643 175.306 174.900 -0.394 0.000 0.983 231 G CA 0.672 45.630 45.100 -0.237 0.000 0.676 231 G HN 0.435 nan 8.290 nan 0.000 0.528 232 L N -2.349 118.603 121.223 -0.452 0.000 2.467 232 L HA 0.494 4.835 4.340 0.001 0.000 0.213 232 L C 0.647 176.951 176.870 -0.945 0.000 1.053 232 L CA 0.237 54.574 54.840 -0.838 0.000 0.847 232 L CB 0.210 41.638 42.059 -1.052 0.000 1.075 232 L HN 0.120 nan 8.230 nan 0.000 0.479 233 F N -0.248 119.616 119.950 -0.144 0.000 2.563 233 F HA 0.402 4.930 4.527 0.001 0.000 0.316 233 F C -1.718 174.033 175.800 -0.082 0.000 1.076 233 F CA -2.093 55.846 58.000 -0.101 0.000 0.921 233 F CB 0.870 39.824 39.000 -0.077 0.000 1.209 233 F HN -0.301 nan 8.300 nan 0.000 0.462 234 P HA 0.044 nan 4.420 nan 0.000 0.235 234 P C -0.784 176.545 177.300 0.048 0.000 1.177 234 P CA 0.961 64.089 63.100 0.046 0.000 0.785 234 P CB 0.319 32.035 31.700 0.027 0.000 0.885 235 D N -2.174 118.269 120.400 0.072 0.000 2.692 235 D HA 0.414 5.054 4.640 0.001 0.000 0.303 235 D C -0.450 175.854 176.300 0.007 0.000 1.278 235 D CA -0.948 53.069 54.000 0.028 0.000 0.852 235 D CB -0.054 40.751 40.800 0.008 0.000 1.375 235 D HN -0.180 nan 8.370 nan 0.000 0.453 236 A N -0.291 122.513 122.820 -0.026 0.000 2.415 236 A HA 0.237 4.558 4.320 0.001 0.000 0.248 236 A C 0.252 177.778 177.584 -0.096 0.000 1.299 236 A CA -0.443 51.554 52.037 -0.066 0.000 0.899 236 A CB -1.371 17.604 19.000 -0.042 0.000 0.997 236 A HN 0.463 nan 8.150 nan 0.000 0.506 237 N N 0.000 118.648 118.700 -0.087 0.000 1.763 237 N HA 0.000 4.741 4.740 0.001 0.000 0.220 237 N CA 0.000 52.998 53.050 -0.087 0.000 0.885 237 N CB 0.000 38.453 38.487 -0.056 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667