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 3k4w_1_L DATA FIRST_RESID 1 DATA SEQUENCE LKIIDFRLRP PAMGFLNARI YTRPDIRNRF TRQLGFEPAP SAEEKSLELM DATA SEQUENCE FEEMAAAGIE QGVCVGRNSS VLGSVSNADV AAVAKAYPDK FHPVGSIEAA DATA SEQUENCE TRKEAMAQMQ EILDLGIRIV NLEPGVWATP MHVDDRRLYP LYAFCEDNGI DATA SEQUENCE PVIMMTGGNA GPDITYTNPE HIDRVLGDFP DLTVVSSHGN WPWVQEIIHV DATA SEQUENCE AFRRPNLYLS PDMYLYNLPG HADFIQAANS FLADRMLFGT AYPMCPLKEY DATA SEQUENCE TEWFLTLPIK PDAMEKILHG NAERLLAQAG R 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.844 176.870 -0.044 0.000 1.165 1 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 1 L CB 0.000 42.064 42.059 0.008 0.000 0.961 2 K N 3.660 123.990 120.400 -0.116 0.000 2.485 2 K HA 0.441 4.761 4.320 -0.001 0.000 0.277 2 K C -0.938 175.631 176.600 -0.051 0.000 0.990 2 K CA 0.247 56.431 56.287 -0.172 0.000 0.994 2 K CB 0.624 32.870 32.500 -0.424 0.000 0.906 2 K HN 0.486 nan 8.250 nan 0.000 0.488 3 I N 5.640 126.182 120.570 -0.047 0.000 2.533 3 I HA 0.310 4.479 4.170 -0.001 0.000 0.290 3 I C -0.569 175.574 176.117 0.043 0.000 1.056 3 I CA -0.787 60.479 61.300 -0.058 0.000 1.057 3 I CB 1.878 39.727 38.000 -0.253 0.000 1.240 3 I HN 0.493 nan 8.210 nan 0.000 0.423 4 I N 4.533 125.187 120.570 0.140 0.000 2.362 4 I HA 0.245 4.415 4.170 -0.001 0.000 0.289 4 I C -0.589 175.733 176.117 0.342 0.000 0.994 4 I CA -0.489 60.943 61.300 0.220 0.000 1.158 4 I CB 1.623 39.767 38.000 0.240 0.000 1.315 4 I HN 0.493 nan 8.210 nan 0.000 0.451 5 D N 5.322 125.909 120.400 0.312 0.000 2.316 5 D HA 0.094 4.733 4.640 -0.001 0.000 0.245 5 D C 0.384 176.789 176.300 0.175 0.000 1.171 5 D CA -0.011 54.183 54.000 0.324 0.000 0.856 5 D CB 0.848 41.772 40.800 0.206 0.000 1.090 5 D HN 0.333 nan 8.370 nan 0.000 0.476 6 F N 3.141 123.106 119.950 0.024 0.000 2.748 6 F HA 0.115 4.641 4.527 -0.001 0.000 0.299 6 F C 1.265 177.031 175.800 -0.058 0.000 1.154 6 F CA 0.418 58.410 58.000 -0.013 0.000 1.446 6 F CB 0.336 39.324 39.000 -0.020 0.000 1.112 6 F HN 0.250 nan 8.300 nan 0.000 0.584 7 R N 1.229 121.700 120.500 -0.048 0.000 2.680 7 R HA 0.374 4.713 4.340 -0.001 0.000 0.278 7 R C -2.041 174.187 176.300 -0.121 0.000 1.582 7 R CA -0.303 55.736 56.100 -0.101 0.000 1.177 7 R CB 0.489 30.731 30.300 -0.095 0.000 1.232 7 R HN 0.178 nan 8.270 nan 0.000 0.528 8 L N 3.927 125.076 121.223 -0.123 0.000 2.404 8 L HA 0.623 4.962 4.340 -0.001 0.000 0.272 8 L C -1.214 175.512 176.870 -0.240 0.000 0.980 8 L CA -0.916 53.856 54.840 -0.114 0.000 0.836 8 L CB 1.267 43.277 42.059 -0.081 0.000 1.238 8 L HN 0.461 nan 8.230 nan 0.000 0.408 9 R N 5.890 126.255 120.500 -0.226 0.000 2.278 9 R HA 0.435 4.774 4.340 -0.001 0.000 0.322 9 R C -2.503 173.544 176.300 -0.422 0.000 1.058 9 R CA -2.106 53.665 56.100 -0.548 0.000 0.991 9 R CB 0.483 30.616 30.300 -0.278 0.000 1.140 9 R HN 0.355 nan 8.270 nan 0.000 0.518 10 P HA 0.187 nan 4.420 nan 0.000 0.277 10 P C -2.410 174.717 177.300 -0.288 0.000 1.240 10 P CA -1.818 61.030 63.100 -0.420 0.000 0.798 10 P CB 0.929 32.214 31.700 -0.691 0.000 0.979 11 P HA 0.250 nan 4.420 nan 0.000 0.220 11 P C -0.779 176.323 177.300 -0.331 0.000 1.806 11 P CA 0.110 62.835 63.100 -0.626 0.000 0.976 11 P CB -0.501 30.776 31.700 -0.706 0.000 1.952 12 A N 2.192 124.931 122.820 -0.135 0.000 2.449 12 A HA 0.772 5.091 4.320 -0.001 0.000 0.302 12 A C 0.466 178.117 177.584 0.112 0.000 1.048 12 A CA -0.597 51.437 52.037 -0.005 0.000 0.708 12 A CB 0.982 20.000 19.000 0.030 0.000 1.274 12 A HN 0.253 nan 8.150 nan 0.000 0.410 13 M N 0.331 119.973 119.600 0.070 0.000 7.319 13 M HA -0.333 4.147 4.480 -0.001 0.000 0.305 13 M C 1.610 177.932 176.300 0.036 0.000 0.480 13 M CA 2.006 57.344 55.300 0.064 0.000 1.311 13 M CB -1.548 31.106 32.600 0.091 0.000 0.421 13 M HN 1.187 nan 8.290 nan 0.000 0.673 14 G N -0.851 107.944 108.800 -0.008 0.000 2.442 14 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.219 14 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.219 14 G C 0.925 175.755 174.900 -0.118 0.000 1.141 14 G CA 1.471 46.505 45.100 -0.111 0.000 0.763 14 G HN 0.454 nan 8.290 nan 0.000 0.554 15 F N 0.725 120.672 119.950 -0.006 0.000 2.250 15 F HA 0.020 4.546 4.527 -0.001 0.000 0.301 15 F C 2.485 178.363 175.800 0.130 0.000 1.077 15 F CA 0.679 58.711 58.000 0.053 0.000 1.348 15 F CB -0.203 38.826 39.000 0.047 0.000 1.040 15 F HN 0.046 nan 8.300 nan 0.000 0.509 16 L N -0.273 121.047 121.223 0.161 0.000 2.362 16 L HA -0.180 4.159 4.340 -0.001 0.000 0.219 16 L C 1.717 178.653 176.870 0.111 0.000 1.134 16 L CA 0.643 55.533 54.840 0.084 0.000 0.807 16 L CB -0.595 41.438 42.059 -0.043 0.000 0.927 16 L HN 0.160 nan 8.230 nan 0.000 0.447 17 N N 0.563 119.305 118.700 0.070 0.000 2.494 17 N HA 0.029 4.769 4.740 -0.001 0.000 0.182 17 N C 0.794 176.332 175.510 0.047 0.000 1.076 17 N CA 0.468 53.540 53.050 0.038 0.000 0.908 17 N CB 0.050 38.533 38.487 -0.007 0.000 0.967 17 N HN 0.218 nan 8.380 nan 0.000 0.449 18 A N 0.887 123.762 122.820 0.091 0.000 2.371 18 A HA 0.196 4.515 4.320 -0.001 0.000 0.257 18 A C 1.345 178.952 177.584 0.038 0.000 1.089 18 A CA -0.400 51.673 52.037 0.060 0.000 0.794 18 A CB 0.704 19.753 19.000 0.081 0.000 1.029 18 A HN 0.097 nan 8.150 nan 0.000 0.488 19 R N 0.952 121.450 120.500 -0.003 0.000 2.170 19 R HA -0.191 4.149 4.340 -0.001 0.000 0.242 19 R C 1.670 177.923 176.300 -0.077 0.000 1.145 19 R CA 1.936 58.023 56.100 -0.021 0.000 0.984 19 R CB -0.627 29.662 30.300 -0.017 0.000 0.869 19 R HN 0.920 nan 8.270 nan 0.000 0.455 20 I N -3.147 117.323 120.570 -0.166 0.000 2.916 20 I HA -0.181 3.988 4.170 -0.001 0.000 0.267 20 I C 0.881 176.691 176.117 -0.512 0.000 1.263 20 I CA 1.381 62.464 61.300 -0.361 0.000 1.471 20 I CB -0.165 37.536 38.000 -0.498 0.000 1.089 20 I HN 0.004 nan 8.210 nan 0.000 0.468 21 Y N 1.239 121.510 120.300 -0.048 0.000 2.589 21 Y HA 0.065 4.615 4.550 -0.001 0.000 0.271 21 Y C 2.863 178.744 175.900 -0.030 0.000 1.107 21 Y CA 0.865 58.938 58.100 -0.046 0.000 1.273 21 Y CB -0.427 38.017 38.460 -0.028 0.000 1.266 21 Y HN 0.219 nan 8.280 nan 0.000 0.504 22 T N -1.728 112.893 114.554 0.112 0.000 3.023 22 T HA 0.042 4.391 4.350 -0.001 0.000 0.266 22 T C 1.068 175.787 174.700 0.032 0.000 1.093 22 T CA 0.637 62.775 62.100 0.065 0.000 1.129 22 T CB 0.005 68.901 68.868 0.047 0.000 0.899 22 T HN -0.116 nan 8.240 nan 0.000 0.491 23 R N 1.749 122.256 120.500 0.011 0.000 3.194 23 R HA 0.294 4.633 4.340 -0.001 0.000 0.306 23 R C -2.110 174.182 176.300 -0.013 0.000 1.347 23 R CA -2.237 53.863 56.100 0.001 0.000 1.540 23 R CB 0.733 31.032 30.300 -0.001 0.000 1.352 23 R HN 0.362 nan 8.270 nan 0.000 0.621 24 P HA -0.176 nan 4.420 nan 0.000 0.218 24 P C 0.853 178.146 177.300 -0.012 0.000 1.149 24 P CA 1.084 64.173 63.100 -0.019 0.000 0.817 24 P CB 0.237 31.942 31.700 0.009 0.000 0.785 25 D N 0.846 121.246 120.400 0.001 0.000 2.133 25 D HA -0.218 4.421 4.640 -0.001 0.000 0.192 25 D C 1.954 178.262 176.300 0.013 0.000 1.001 25 D CA 1.304 55.308 54.000 0.007 0.000 0.844 25 D CB -1.036 39.769 40.800 0.009 0.000 0.944 25 D HN 0.239 nan 8.370 nan 0.000 0.447 26 I N 0.377 120.955 120.570 0.014 0.000 2.286 26 I HA -0.153 4.016 4.170 -0.001 0.000 0.245 26 I C 3.035 179.186 176.117 0.056 0.000 1.104 26 I CA 0.674 61.994 61.300 0.033 0.000 1.397 26 I CB -0.283 37.736 38.000 0.030 0.000 1.072 26 I HN -0.031 nan 8.210 nan 0.000 0.417 27 R N 1.054 121.557 120.500 0.004 0.000 2.092 27 R HA -0.148 4.192 4.340 -0.001 0.000 0.231 27 R C 1.969 178.274 176.300 0.009 0.000 1.119 27 R CA 1.510 57.591 56.100 -0.031 0.000 0.970 27 R CB -0.133 30.074 30.300 -0.154 0.000 0.864 27 R HN 0.302 nan 8.270 nan 0.000 0.440 28 N N 0.790 119.490 118.700 -0.001 0.000 2.244 28 N HA -0.107 4.633 4.740 -0.001 0.000 0.183 28 N C 1.664 177.201 175.510 0.046 0.000 1.016 28 N CA 0.964 54.020 53.050 0.009 0.000 0.866 28 N CB -0.170 38.317 38.487 -0.000 0.000 0.980 28 N HN 0.265 nan 8.380 nan 0.000 0.430 29 R N -0.627 119.907 120.500 0.056 0.000 2.081 29 R HA -0.077 4.263 4.340 -0.001 0.000 0.235 29 R C 1.809 178.160 176.300 0.085 0.000 1.131 29 R CA 0.835 56.966 56.100 0.051 0.000 0.960 29 R CB -0.352 29.965 30.300 0.028 0.000 0.856 29 R HN 0.164 nan 8.270 nan 0.000 0.436 30 F N 1.445 121.375 119.950 -0.033 0.000 2.051 30 F HA -0.205 4.321 4.527 -0.001 0.000 0.296 30 F C 2.247 178.022 175.800 -0.041 0.000 1.122 30 F CA 1.759 59.737 58.000 -0.035 0.000 1.201 30 F CB -0.797 38.168 39.000 -0.059 0.000 0.978 30 F HN -0.096 nan 8.300 nan 0.000 0.472 31 T N 0.881 115.616 114.554 0.302 0.000 2.635 31 T HA -0.251 4.098 4.350 -0.001 0.000 0.267 31 T C 2.133 176.922 174.700 0.148 0.000 1.040 31 T CA 2.004 64.203 62.100 0.165 0.000 1.156 31 T CB -0.351 68.534 68.868 0.029 0.000 0.863 31 T HN 0.240 nan 8.240 nan 0.000 0.430 32 R N 0.571 121.126 120.500 0.092 0.000 2.115 32 R HA -0.044 4.296 4.340 -0.001 0.000 0.230 32 R C 2.695 179.010 176.300 0.024 0.000 1.111 32 R CA 1.113 57.242 56.100 0.047 0.000 0.976 32 R CB -0.247 30.070 30.300 0.028 0.000 0.870 32 R HN 0.492 nan 8.270 nan 0.000 0.445 33 Q N 0.854 120.668 119.800 0.023 0.000 2.084 33 Q HA -0.110 4.230 4.340 -0.001 0.000 0.202 33 Q C 2.101 178.104 176.000 0.005 0.000 0.978 33 Q CA 1.116 56.909 55.803 -0.016 0.000 0.844 33 Q CB 0.035 28.721 28.738 -0.086 0.000 0.898 33 Q HN 0.347 nan 8.270 nan 0.000 0.426 34 L N -1.433 119.828 121.223 0.063 0.000 2.131 34 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 34 L C 1.306 178.164 176.870 -0.020 0.000 1.092 34 L CA 1.341 56.233 54.840 0.087 0.000 0.759 34 L CB -0.077 42.099 42.059 0.195 0.000 0.903 34 L HN 0.655 nan 8.230 nan 0.000 0.435 35 G N -2.194 106.532 108.800 -0.124 0.000 2.234 35 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.153 35 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.153 35 G C -0.214 174.394 174.900 -0.487 0.000 1.013 35 G CA -0.718 44.230 45.100 -0.254 0.000 0.712 35 G HN 0.079 nan 8.290 nan 0.000 0.491 36 F N 1.228 121.091 119.950 -0.146 0.000 2.522 36 F HA 0.691 5.217 4.527 -0.001 0.000 0.324 36 F C 0.416 176.165 175.800 -0.085 0.000 1.077 36 F CA -1.246 56.656 58.000 -0.164 0.000 0.944 36 F CB 1.396 40.263 39.000 -0.221 0.000 1.175 36 F HN -0.202 nan 8.300 nan 0.000 0.468 37 E N 2.731 123.023 120.200 0.153 0.000 2.360 37 E HA 0.205 4.554 4.350 -0.001 0.000 0.269 37 E C -2.307 174.335 176.600 0.070 0.000 1.022 37 E CA -1.889 54.564 56.400 0.088 0.000 0.887 37 E CB 0.480 30.222 29.700 0.069 0.000 0.990 37 E HN 0.181 nan 8.360 nan 0.000 0.426 38 P HA -0.029 nan 4.420 nan 0.000 0.267 38 P C -0.892 176.401 177.300 -0.011 0.000 1.200 38 P CA 0.118 63.208 63.100 -0.017 0.000 0.772 38 P CB 0.504 32.192 31.700 -0.019 0.000 0.855 39 A N 5.263 128.062 122.820 -0.035 0.000 2.488 39 A HA 0.240 4.559 4.320 -0.001 0.000 0.249 39 A C -1.321 176.287 177.584 0.040 0.000 1.083 39 A CA -0.791 51.264 52.037 0.028 0.000 0.768 39 A CB -0.704 18.363 19.000 0.111 0.000 1.017 39 A HN 0.425 nan 8.150 nan 0.000 0.496 40 P HA -0.203 nan 4.420 nan 0.000 0.215 40 P C 1.831 179.157 177.300 0.044 0.000 1.153 40 P CA 2.147 65.269 63.100 0.037 0.000 0.853 40 P CB 0.054 31.773 31.700 0.032 0.000 0.788 41 S N -0.705 115.037 115.700 0.071 0.000 2.399 41 S HA -0.145 4.324 4.470 -0.001 0.000 0.231 41 S C 2.052 176.715 174.600 0.105 0.000 1.022 41 S CA 1.217 59.461 58.200 0.073 0.000 0.983 41 S CB -1.372 61.865 63.200 0.061 0.000 0.803 41 S HN 0.117 nan 8.310 nan 0.000 0.480 42 A N 2.392 125.288 122.820 0.127 0.000 1.855 42 A HA -0.073 4.246 4.320 -0.001 0.000 0.215 42 A C 2.314 179.941 177.584 0.072 0.000 1.191 42 A CA 1.437 53.523 52.037 0.082 0.000 0.613 42 A CB -0.673 18.252 19.000 -0.125 0.000 0.829 42 A HN 0.487 nan 8.150 nan 0.000 0.442 43 E N 0.160 120.379 120.200 0.032 0.000 2.118 43 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 43 E C 1.558 178.169 176.600 0.019 0.000 0.992 43 E CA 1.167 57.581 56.400 0.024 0.000 0.804 43 E CB -0.252 29.456 29.700 0.014 0.000 0.741 43 E HN 0.624 nan 8.360 nan 0.000 0.458 44 E N 0.461 120.667 120.200 0.010 0.000 2.478 44 E HA 0.011 4.360 4.350 -0.001 0.000 0.194 44 E C -0.018 176.564 176.600 -0.030 0.000 1.045 44 E CA -0.053 56.344 56.400 -0.005 0.000 0.868 44 E CB 0.053 29.751 29.700 -0.004 0.000 0.885 44 E HN 0.195 nan 8.360 nan 0.000 0.505 45 K N 1.138 121.511 120.400 -0.045 0.000 3.311 45 K HA -0.152 4.167 4.320 -0.001 0.000 0.270 45 K C -0.253 176.262 176.600 -0.142 0.000 0.927 45 K CA 0.551 56.750 56.287 -0.147 0.000 0.706 45 K CB -1.513 30.885 32.500 -0.171 0.000 1.418 45 K HN -0.035 nan 8.250 nan 0.000 0.459 46 S N 0.896 116.535 115.700 -0.102 0.000 2.530 46 S HA 0.347 4.817 4.470 -0.001 0.000 0.322 46 S C 0.687 175.204 174.600 -0.138 0.000 1.085 46 S CA -0.959 57.186 58.200 -0.092 0.000 1.096 46 S CB 1.303 64.474 63.200 -0.048 0.000 0.988 46 S HN 0.366 nan 8.310 nan 0.000 0.466 47 L N 5.226 126.342 121.223 -0.177 0.000 2.046 47 L HA 0.076 4.416 4.340 -0.001 0.000 0.208 47 L C 2.313 178.995 176.870 -0.313 0.000 1.077 47 L CA 1.940 56.589 54.840 -0.319 0.000 0.747 47 L CB -0.608 41.294 42.059 -0.263 0.000 0.896 47 L HN 0.736 nan 8.230 nan 0.000 0.432 48 E N -0.336 119.822 120.200 -0.070 0.000 2.058 48 E HA -0.268 4.082 4.350 -0.001 0.000 0.194 48 E C 2.292 178.904 176.600 0.020 0.000 0.997 48 E CA 1.567 58.003 56.400 0.060 0.000 0.801 48 E CB -0.446 29.297 29.700 0.072 0.000 0.746 48 E HN 0.515 nan 8.360 nan 0.000 0.450 49 L N 0.621 121.827 121.223 -0.029 0.000 2.141 49 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 49 L C 2.555 179.388 176.870 -0.063 0.000 1.094 49 L CA 0.761 55.587 54.840 -0.023 0.000 0.763 49 L CB -0.177 41.873 42.059 -0.016 0.000 0.908 49 L HN 0.230 nan 8.230 nan 0.000 0.437 50 M N -1.053 118.450 119.600 -0.162 0.000 2.099 50 M HA -0.263 4.217 4.480 -0.001 0.000 0.262 50 M C 2.202 178.350 176.300 -0.253 0.000 1.067 50 M CA 1.893 57.026 55.300 -0.278 0.000 1.124 50 M CB -0.244 32.096 32.600 -0.434 0.000 1.353 50 M HN 0.120 nan 8.290 nan 0.000 0.410 51 F N 1.283 121.145 119.950 -0.145 0.000 2.120 51 F HA -0.230 4.296 4.527 -0.001 0.000 0.300 51 F C 2.301 178.034 175.800 -0.110 0.000 1.095 51 F CA 1.717 59.625 58.000 -0.153 0.000 1.249 51 F CB -1.014 37.886 39.000 -0.167 0.000 0.995 51 F HN 0.292 nan 8.300 nan 0.000 0.480 52 E N -0.122 120.137 120.200 0.098 0.000 2.077 52 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 52 E C 2.115 178.726 176.600 0.018 0.000 0.989 52 E CA 1.487 57.914 56.400 0.045 0.000 0.800 52 E CB -0.195 29.524 29.700 0.031 0.000 0.746 52 E HN 0.491 nan 8.360 nan 0.000 0.452 53 E N 0.402 120.598 120.200 -0.007 0.000 2.031 53 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 53 E C 2.127 178.714 176.600 -0.022 0.000 0.994 53 E CA 1.093 57.483 56.400 -0.017 0.000 0.800 53 E CB -0.104 29.574 29.700 -0.037 0.000 0.752 53 E HN 0.227 nan 8.360 nan 0.000 0.447 54 M N 0.448 120.019 119.600 -0.047 0.000 2.082 54 M HA -0.253 4.226 4.480 -0.001 0.000 0.258 54 M C 2.457 178.758 176.300 0.001 0.000 1.069 54 M CA 1.765 57.048 55.300 -0.028 0.000 1.102 54 M CB -0.281 32.318 32.600 -0.002 0.000 1.336 54 M HN 0.190 nan 8.290 nan 0.000 0.404 55 A N -0.236 122.590 122.820 0.011 0.000 1.898 55 A HA 0.021 4.340 4.320 -0.001 0.000 0.216 55 A C 2.266 179.849 177.584 -0.000 0.000 1.181 55 A CA 1.648 53.684 52.037 -0.002 0.000 0.620 55 A CB -0.855 18.141 19.000 -0.008 0.000 0.819 55 A HN 0.525 nan 8.150 nan 0.000 0.442 56 A N -0.435 122.390 122.820 0.008 0.000 2.067 56 A HA 0.264 4.584 4.320 -0.001 0.000 0.219 56 A C 2.236 179.833 177.584 0.021 0.000 1.158 56 A CA 1.691 53.736 52.037 0.014 0.000 0.661 56 A CB -0.597 18.414 19.000 0.019 0.000 0.801 56 A HN 0.988 nan 8.150 nan 0.000 0.452 57 A N -1.968 120.866 122.820 0.023 0.000 2.178 57 A HA 0.420 4.740 4.320 -0.001 0.000 0.211 57 A C 1.757 179.350 177.584 0.016 0.000 1.157 57 A CA 1.190 53.251 52.037 0.039 0.000 0.780 57 A CB -0.647 18.391 19.000 0.063 0.000 0.828 57 A HN 1.823 nan 8.150 nan 0.000 0.476 58 G N -0.839 107.960 108.800 -0.002 0.000 2.132 58 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.228 58 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.228 58 G C 0.010 174.891 174.900 -0.033 0.000 1.000 58 G CA 0.146 45.233 45.100 -0.023 0.000 0.693 58 G HN 0.437 nan 8.290 nan 0.000 0.515 59 I N 0.768 121.331 120.570 -0.012 0.000 2.308 59 I HA 0.280 4.449 4.170 -0.001 0.000 0.293 59 I C 1.459 177.574 176.117 -0.003 0.000 1.078 59 I CA -0.603 60.700 61.300 0.005 0.000 1.292 59 I CB 1.197 39.227 38.000 0.050 0.000 1.423 59 I HN 0.054 nan 8.210 nan 0.000 0.493 60 E N 4.020 124.214 120.200 -0.009 0.000 2.072 60 E HA -0.076 4.273 4.350 -0.001 0.000 0.191 60 E C -0.189 176.397 176.600 -0.022 0.000 0.985 60 E CA 1.347 57.732 56.400 -0.025 0.000 0.801 60 E CB 0.220 29.904 29.700 -0.027 0.000 0.750 60 E HN 0.599 nan 8.360 nan 0.000 0.452 61 Q N -2.292 117.530 119.800 0.037 0.000 2.482 61 Q HA 0.668 5.007 4.340 -0.001 0.000 0.286 61 Q C -0.952 175.140 176.000 0.154 0.000 1.007 61 Q CA -0.560 55.282 55.803 0.065 0.000 0.801 61 Q CB 2.475 31.305 28.738 0.154 0.000 1.455 61 Q HN 0.138 nan 8.270 nan 0.000 0.398 62 G N 0.035 108.961 108.800 0.210 0.000 2.662 62 G HA2 0.563 4.522 3.960 -0.001 0.000 0.302 62 G HA3 0.563 4.522 3.960 -0.001 0.000 0.302 62 G C -1.319 173.698 174.900 0.194 0.000 1.389 62 G CA -0.460 44.769 45.100 0.215 0.000 0.998 62 G HN 0.312 nan 8.290 nan 0.000 0.502 63 V N 1.093 120.996 119.914 -0.018 0.000 2.406 63 V HA 0.273 4.393 4.120 -0.001 0.000 0.272 63 V C -0.015 175.989 176.094 -0.149 0.000 1.043 63 V CA -0.583 61.612 62.300 -0.175 0.000 0.915 63 V CB 0.935 32.331 31.823 -0.711 0.000 0.988 63 V HN 0.801 nan 8.190 nan 0.000 0.466 64 C N 5.807 125.060 119.300 -0.079 0.000 2.264 64 C HA 0.629 5.089 4.460 -0.001 0.000 0.324 64 C C 0.246 175.257 174.990 0.036 0.000 1.267 64 C CA -0.754 58.216 59.018 -0.081 0.000 1.618 64 C CB 0.511 28.183 27.740 -0.113 0.000 2.278 64 C HN 0.656 nan 8.230 nan 0.000 0.499 65 V N 3.671 123.623 119.914 0.063 0.000 2.384 65 V HA 0.676 4.795 4.120 -0.001 0.000 0.287 65 V C 0.798 177.008 176.094 0.194 0.000 1.020 65 V CA -0.146 62.207 62.300 0.088 0.000 0.850 65 V CB 1.410 33.248 31.823 0.024 0.000 0.987 65 V HN 1.041 nan 8.190 nan 0.000 0.436 66 G N 2.749 111.613 108.800 0.107 0.000 2.476 66 G HA2 0.437 4.396 3.960 -0.001 0.000 0.269 66 G HA3 0.437 4.396 3.960 -0.001 0.000 0.269 66 G C 0.262 175.171 174.900 0.016 0.000 1.195 66 G CA -0.485 44.616 45.100 0.001 0.000 0.843 66 G HN 0.713 nan 8.290 nan 0.000 0.545 67 R N 0.495 120.986 120.500 -0.015 0.000 2.393 67 R HA 0.116 4.456 4.340 -0.001 0.000 0.244 67 R C 1.347 177.648 176.300 0.002 0.000 0.920 67 R CA 0.050 56.161 56.100 0.018 0.000 1.076 67 R CB -0.428 29.884 30.300 0.019 0.000 1.119 67 R HN 0.778 nan 8.270 nan 0.000 0.524 68 N N -0.882 117.796 118.700 -0.036 0.000 1.222 68 N HA -0.249 4.490 4.740 -0.001 0.000 0.134 68 N C -0.999 174.469 175.510 -0.071 0.000 0.787 68 N CA 1.941 54.958 53.050 -0.055 0.000 0.929 68 N CB -1.320 37.141 38.487 -0.043 0.000 1.170 68 N HN 0.163 nan 8.380 nan 0.000 0.541 69 S N -1.121 114.527 115.700 -0.087 0.000 2.646 69 S HA 0.591 5.060 4.470 -0.001 0.000 0.276 69 S C 0.695 175.241 174.600 -0.090 0.000 1.222 69 S CA -0.066 58.069 58.200 -0.108 0.000 1.014 69 S CB 1.883 64.985 63.200 -0.163 0.000 0.991 69 S HN 0.571 nan 8.310 nan 0.000 0.533 70 S N -0.298 115.352 115.700 -0.083 0.000 2.787 70 S HA 0.279 4.748 4.470 -0.001 0.000 0.255 70 S C 0.128 174.693 174.600 -0.058 0.000 1.051 70 S CA -0.312 57.840 58.200 -0.079 0.000 1.124 70 S CB 0.212 63.357 63.200 -0.092 0.000 1.104 70 S HN 0.561 nan 8.310 nan 0.000 0.623 71 V N 2.508 122.394 119.914 -0.046 0.000 3.406 71 V HA 0.562 4.681 4.120 -0.001 0.000 0.305 71 V C -0.444 175.634 176.094 -0.028 0.000 1.136 71 V CA -1.249 61.031 62.300 -0.033 0.000 1.011 71 V CB 1.066 32.873 31.823 -0.026 0.000 1.221 71 V HN 0.366 nan 8.190 nan 0.000 0.454 72 L N 2.118 123.329 121.223 -0.020 0.000 2.653 72 L HA 0.317 4.657 4.340 -0.001 0.000 0.288 72 L C 0.839 177.701 176.870 -0.013 0.000 1.243 72 L CA 1.360 56.191 54.840 -0.015 0.000 0.906 72 L CB -1.546 40.508 42.059 -0.008 0.000 1.154 72 L HN 1.503 nan 8.230 nan 0.000 0.498 73 G N 2.396 111.188 108.800 -0.014 0.000 2.157 73 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.239 73 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.239 73 G C 0.295 175.181 174.900 -0.024 0.000 0.982 73 G CA 0.408 45.502 45.100 -0.009 0.000 0.650 73 G HN 1.407 nan 8.290 nan 0.000 0.527 74 S N -1.145 114.531 115.700 -0.039 0.000 2.592 74 S HA 0.651 5.120 4.470 -0.001 0.000 0.271 74 S C 0.135 174.675 174.600 -0.100 0.000 1.326 74 S CA -0.016 58.147 58.200 -0.061 0.000 1.024 74 S CB 2.449 65.610 63.200 -0.065 0.000 0.921 74 S HN 1.601 nan 8.310 nan 0.000 0.527 75 V N 3.073 122.897 119.914 -0.149 0.000 2.380 75 V HA 0.542 4.662 4.120 -0.001 0.000 0.286 75 V C 0.246 176.206 176.094 -0.225 0.000 1.015 75 V CA -0.230 61.911 62.300 -0.264 0.000 0.834 75 V CB 0.934 32.428 31.823 -0.549 0.000 1.009 75 V HN 1.266 nan 8.190 nan 0.000 0.428 76 S N 5.291 120.886 115.700 -0.175 0.000 2.624 76 S HA 0.283 4.752 4.470 -0.001 0.000 0.263 76 S C 1.070 175.597 174.600 -0.122 0.000 1.287 76 S CA -0.264 57.860 58.200 -0.127 0.000 0.990 76 S CB 0.745 63.886 63.200 -0.098 0.000 0.950 76 S HN 0.748 nan 8.310 nan 0.000 0.561 77 N N 1.372 120.021 118.700 -0.084 0.000 2.084 77 N HA -0.112 4.627 4.740 -0.001 0.000 0.190 77 N C 2.096 177.577 175.510 -0.048 0.000 1.030 77 N CA 1.663 54.678 53.050 -0.059 0.000 0.849 77 N CB -1.410 37.052 38.487 -0.041 0.000 1.012 77 N HN 0.830 nan 8.380 nan 0.000 0.423 78 A N 1.459 124.250 122.820 -0.047 0.000 1.958 78 A HA -0.200 4.119 4.320 -0.001 0.000 0.221 78 A C 1.817 179.377 177.584 -0.041 0.000 1.178 78 A CA 1.859 53.875 52.037 -0.036 0.000 0.642 78 A CB -0.446 18.533 19.000 -0.036 0.000 0.816 78 A HN 0.168 nan 8.150 nan 0.000 0.453 79 D N -0.686 119.670 120.400 -0.074 0.000 2.149 79 D HA -0.052 4.587 4.640 -0.001 0.000 0.201 79 D C 2.043 178.296 176.300 -0.078 0.000 0.972 79 D CA 1.209 55.154 54.000 -0.090 0.000 0.835 79 D CB -0.258 40.446 40.800 -0.160 0.000 0.966 79 D HN 0.227 nan 8.370 nan 0.000 0.476 80 V N 1.194 121.048 119.914 -0.099 0.000 2.427 80 V HA -0.167 3.952 4.120 -0.001 0.000 0.248 80 V C 2.428 178.553 176.094 0.051 0.000 1.051 80 V CA 1.660 63.945 62.300 -0.025 0.000 1.048 80 V CB -0.544 31.259 31.823 -0.034 0.000 0.666 80 V HN 0.164 nan 8.190 nan 0.000 0.456 81 A N -0.209 122.627 122.820 0.027 0.000 1.968 81 A HA 0.040 4.360 4.320 -0.001 0.000 0.217 81 A C 2.374 179.991 177.584 0.054 0.000 1.169 81 A CA 1.606 53.669 52.037 0.043 0.000 0.638 81 A CB -0.526 18.488 19.000 0.023 0.000 0.812 81 A HN 0.528 nan 8.150 nan 0.000 0.446 82 A N -0.460 122.386 122.820 0.043 0.000 1.930 82 A HA 0.052 4.371 4.320 -0.001 0.000 0.217 82 A C 2.183 179.827 177.584 0.100 0.000 1.175 82 A CA 1.651 53.717 52.037 0.048 0.000 0.627 82 A CB -0.743 18.273 19.000 0.028 0.000 0.815 82 A HN 0.329 nan 8.150 nan 0.000 0.443 83 V N -0.154 119.852 119.914 0.154 0.000 2.307 83 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 83 V C 3.065 179.387 176.094 0.379 0.000 1.045 83 V CA 1.897 64.365 62.300 0.281 0.000 1.024 83 V CB -1.242 30.739 31.823 0.263 0.000 0.651 83 V HN 0.597 nan 8.190 nan 0.000 0.449 84 A N 1.099 124.086 122.820 0.280 0.000 1.877 84 A HA -0.282 4.038 4.320 -0.001 0.000 0.216 84 A C 2.247 179.929 177.584 0.164 0.000 1.186 84 A CA 2.419 54.619 52.037 0.272 0.000 0.620 84 A CB -0.516 18.589 19.000 0.174 0.000 0.822 84 A HN 0.686 nan 8.150 nan 0.000 0.443 85 K N 0.081 120.538 120.400 0.095 0.000 2.097 85 K HA 0.121 4.441 4.320 -0.001 0.000 0.205 85 K C 1.853 178.428 176.600 -0.042 0.000 1.050 85 K CA 1.643 57.944 56.287 0.024 0.000 0.938 85 K CB -0.493 32.015 32.500 0.013 0.000 0.718 85 K HN 0.241 nan 8.250 nan 0.000 0.442 86 A N -0.061 122.723 122.820 -0.060 0.000 1.972 86 A HA -0.043 4.277 4.320 -0.001 0.000 0.219 86 A C 0.290 177.492 177.584 -0.637 0.000 1.169 86 A CA 0.927 52.766 52.037 -0.330 0.000 0.635 86 A CB -0.434 18.370 19.000 -0.327 0.000 0.810 86 A HN 0.484 nan 8.150 nan 0.000 0.446 87 Y N -1.228 119.126 120.300 0.090 0.000 2.470 87 Y HA 0.279 4.829 4.550 -0.001 0.000 0.352 87 Y C -1.908 173.927 175.900 -0.107 0.000 0.967 87 Y CA -2.094 55.986 58.100 -0.034 0.000 1.121 87 Y CB 0.778 39.216 38.460 -0.036 0.000 1.149 87 Y HN 0.184 nan 8.280 nan 0.000 0.641 88 P HA -0.176 nan 4.420 nan 0.000 0.219 88 P C 0.813 178.044 177.300 -0.115 0.000 1.146 88 P CA 1.710 64.782 63.100 -0.047 0.000 0.808 88 P CB 0.400 32.073 31.700 -0.046 0.000 0.779 89 D N -0.882 119.436 120.400 -0.136 0.000 2.347 89 D HA -0.077 4.562 4.640 -0.001 0.000 0.213 89 D C 1.471 177.620 176.300 -0.251 0.000 0.985 89 D CA 0.698 54.598 54.000 -0.166 0.000 0.879 89 D CB -0.116 40.594 40.800 -0.151 0.000 0.919 89 D HN 0.129 nan 8.370 nan 0.000 0.526 90 K N -0.698 119.494 120.400 -0.346 0.000 2.399 90 K HA 0.167 4.487 4.320 -0.001 0.000 0.196 90 K C -0.232 176.039 176.600 -0.548 0.000 1.117 90 K CA 0.141 56.097 56.287 -0.552 0.000 0.965 90 K CB 0.911 32.895 32.500 -0.859 0.000 0.983 90 K HN 0.073 nan 8.250 nan 0.000 0.531 91 F N 1.116 120.982 119.950 -0.141 0.000 2.529 91 F HA 0.340 4.866 4.527 -0.001 0.000 0.320 91 F C 0.149 175.804 175.800 -0.242 0.000 1.118 91 F CA -1.301 56.623 58.000 -0.126 0.000 0.915 91 F CB 1.197 40.207 39.000 0.018 0.000 1.161 91 F HN -0.087 nan 8.300 nan 0.000 0.445 92 H N 3.625 122.811 119.070 0.193 0.000 2.556 92 H HA 0.308 4.863 4.556 -0.001 0.000 0.310 92 H C -2.465 172.896 175.328 0.056 0.000 1.057 92 H CA -1.685 54.411 56.048 0.080 0.000 1.264 92 H CB 1.639 31.402 29.762 0.002 0.000 1.404 92 H HN 0.240 nan 8.280 nan 0.000 0.462 93 P HA 0.128 nan 4.420 nan 0.000 0.284 93 P C -0.351 176.992 177.300 0.071 0.000 1.253 93 P CA -0.452 62.713 63.100 0.107 0.000 0.800 93 P CB 1.693 33.451 31.700 0.098 0.000 0.961 94 V N 2.612 122.556 119.914 0.050 0.000 2.540 94 V HA 0.613 4.732 4.120 -0.001 0.000 0.302 94 V C 0.688 176.805 176.094 0.039 0.000 1.035 94 V CA -0.507 61.814 62.300 0.034 0.000 0.873 94 V CB 1.997 33.824 31.823 0.008 0.000 0.992 94 V HN 0.780 nan 8.190 nan 0.000 0.428 95 G N 2.515 111.339 108.800 0.039 0.000 2.335 95 G HA2 0.572 4.532 3.960 -0.001 0.000 0.316 95 G HA3 0.572 4.532 3.960 -0.001 0.000 0.316 95 G C -0.129 174.792 174.900 0.035 0.000 1.129 95 G CA -0.223 44.894 45.100 0.027 0.000 0.899 95 G HN 0.852 nan 8.290 nan 0.000 0.448 96 S N 1.839 117.553 115.700 0.023 0.000 2.549 96 S HA 0.700 5.169 4.470 -0.001 0.000 0.297 96 S C -0.318 174.297 174.600 0.026 0.000 1.115 96 S CA -0.765 57.465 58.200 0.050 0.000 1.059 96 S CB 1.614 64.855 63.200 0.068 0.000 1.046 96 S HN 0.417 nan 8.310 nan 0.000 0.506 97 I N 1.713 122.321 120.570 0.063 0.000 2.377 97 I HA 0.461 4.630 4.170 -0.001 0.000 0.293 97 I C -0.016 176.081 176.117 -0.033 0.000 0.987 97 I CA -0.127 61.173 61.300 -0.001 0.000 1.185 97 I CB 1.626 39.632 38.000 0.010 0.000 1.341 97 I HN 0.857 nan 8.210 nan 0.000 0.455 98 E N 6.168 126.155 120.200 -0.355 0.000 2.361 98 E HA 0.722 5.072 4.350 -0.001 0.000 0.270 98 E C -1.822 174.230 176.600 -0.913 0.000 0.911 98 E CA -0.531 55.262 56.400 -1.012 0.000 0.818 98 E CB 1.378 30.621 29.700 -0.762 0.000 1.332 98 E HN 0.687 nan 8.360 nan 0.000 0.402 99 A N 2.773 124.947 122.820 -1.077 0.000 2.549 99 A HA 0.767 5.087 4.320 -0.001 0.000 0.297 99 A C 0.178 177.523 177.584 -0.399 0.000 1.061 99 A CA 0.038 51.755 52.037 -0.534 0.000 0.690 99 A CB 1.418 20.226 19.000 -0.320 0.000 1.287 99 A HN 0.664 nan 8.150 nan 0.000 0.402 100 A N 0.865 123.554 122.820 -0.218 0.000 1.840 100 A HA 0.348 4.667 4.320 -0.001 0.000 0.214 100 A C 1.467 179.029 177.584 -0.035 0.000 1.198 100 A CA 2.232 54.217 52.037 -0.086 0.000 0.608 100 A CB -0.749 18.214 19.000 -0.062 0.000 0.839 100 A HN 1.886 nan 8.150 nan 0.000 0.443 101 T N -4.233 110.287 114.554 -0.057 0.000 2.945 101 T HA 0.476 4.825 4.350 -0.001 0.000 0.286 101 T C 0.699 175.371 174.700 -0.046 0.000 1.025 101 T CA -0.279 61.801 62.100 -0.033 0.000 1.039 101 T CB 1.816 70.665 68.868 -0.032 0.000 1.068 101 T HN 0.335 nan 8.240 nan 0.000 0.497 102 R N 0.782 121.266 120.500 -0.027 0.000 2.105 102 R HA -0.069 4.270 4.340 -0.001 0.000 0.239 102 R C 2.054 178.317 176.300 -0.060 0.000 1.135 102 R CA 1.510 57.587 56.100 -0.037 0.000 0.967 102 R CB -0.197 30.094 30.300 -0.015 0.000 0.861 102 R HN 0.714 nan 8.270 nan 0.000 0.442 103 K N 0.058 120.427 120.400 -0.052 0.000 2.148 103 K HA -0.125 4.194 4.320 -0.001 0.000 0.204 103 K C 1.925 178.478 176.600 -0.078 0.000 1.050 103 K CA 1.561 57.812 56.287 -0.060 0.000 0.942 103 K CB 0.056 32.529 32.500 -0.044 0.000 0.724 103 K HN 0.337 nan 8.250 nan 0.000 0.446 104 E N 0.505 120.654 120.200 -0.084 0.000 2.077 104 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 104 E C 2.017 178.542 176.600 -0.125 0.000 0.989 104 E CA 1.031 57.368 56.400 -0.104 0.000 0.800 104 E CB -0.090 29.538 29.700 -0.121 0.000 0.746 104 E HN 0.304 nan 8.360 nan 0.000 0.452 105 A N 0.994 123.737 122.820 -0.129 0.000 1.972 105 A HA -0.157 4.163 4.320 -0.001 0.000 0.219 105 A C 2.072 179.564 177.584 -0.154 0.000 1.169 105 A CA 1.232 53.186 52.037 -0.139 0.000 0.635 105 A CB -0.171 18.760 19.000 -0.114 0.000 0.810 105 A HN 0.120 nan 8.150 nan 0.000 0.446 106 M N -1.058 118.449 119.600 -0.156 0.000 2.476 106 M HA 0.160 4.639 4.480 -0.001 0.000 0.262 106 M C 2.309 178.512 176.300 -0.162 0.000 1.111 106 M CA 1.045 56.222 55.300 -0.205 0.000 1.127 106 M CB -1.155 31.318 32.600 -0.211 0.000 1.376 106 M HN 0.457 nan 8.290 nan 0.000 0.465 107 A N 0.173 122.920 122.820 -0.120 0.000 1.929 107 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 107 A C 2.128 179.655 177.584 -0.095 0.000 1.176 107 A CA 1.136 53.116 52.037 -0.095 0.000 0.628 107 A CB -0.463 18.489 19.000 -0.079 0.000 0.816 107 A HN 0.516 nan 8.150 nan 0.000 0.444 108 Q N -1.541 118.194 119.800 -0.108 0.000 2.050 108 Q HA -0.210 4.129 4.340 -0.001 0.000 0.202 108 Q C 2.131 178.076 176.000 -0.092 0.000 0.980 108 Q CA 1.788 57.531 55.803 -0.100 0.000 0.840 108 Q CB -0.296 28.372 28.738 -0.115 0.000 0.898 108 Q HN 0.679 nan 8.270 nan 0.000 0.424 109 M N 0.699 120.224 119.600 -0.125 0.000 2.108 109 M HA -0.247 4.232 4.480 -0.001 0.000 0.261 109 M C 2.019 178.268 176.300 -0.086 0.000 1.066 109 M CA 1.818 57.042 55.300 -0.127 0.000 1.107 109 M CB -0.132 32.308 32.600 -0.266 0.000 1.356 109 M HN 0.017 nan 8.290 nan 0.000 0.406 110 Q N 0.318 120.058 119.800 -0.099 0.000 2.119 110 Q HA -0.193 4.146 4.340 -0.001 0.000 0.201 110 Q C 1.963 177.947 176.000 -0.026 0.000 0.972 110 Q CA 2.241 58.013 55.803 -0.051 0.000 0.847 110 Q CB -0.442 28.263 28.738 -0.055 0.000 0.903 110 Q HN 0.750 nan 8.270 nan 0.000 0.433 111 E N -0.285 119.892 120.200 -0.037 0.000 2.047 111 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 111 E C 1.957 178.548 176.600 -0.014 0.000 0.987 111 E CA 1.289 57.673 56.400 -0.028 0.000 0.799 111 E CB -0.205 29.471 29.700 -0.040 0.000 0.752 111 E HN 0.519 nan 8.360 nan 0.000 0.449 112 I N 1.190 121.752 120.570 -0.014 0.000 2.118 112 I HA -0.345 3.825 4.170 -0.001 0.000 0.241 112 I C 2.546 178.679 176.117 0.025 0.000 1.070 112 I CA 1.167 62.470 61.300 0.005 0.000 1.327 112 I CB -0.286 37.720 38.000 0.010 0.000 1.034 112 I HN 0.204 nan 8.210 nan 0.000 0.405 113 L N -0.009 121.236 121.223 0.036 0.000 2.083 113 L HA -0.222 4.117 4.340 -0.001 0.000 0.209 113 L C 2.100 178.992 176.870 0.037 0.000 1.083 113 L CA 1.132 56.004 54.840 0.053 0.000 0.752 113 L CB -0.808 41.300 42.059 0.083 0.000 0.899 113 L HN 0.254 nan 8.230 nan 0.000 0.433 114 D N 0.430 120.844 120.400 0.023 0.000 2.178 114 D HA -0.135 4.505 4.640 -0.001 0.000 0.201 114 D C 2.175 178.483 176.300 0.014 0.000 0.980 114 D CA 1.206 55.215 54.000 0.016 0.000 0.842 114 D CB -0.114 40.689 40.800 0.005 0.000 0.948 114 D HN 0.296 nan 8.370 nan 0.000 0.472 115 L N -0.693 120.539 121.223 0.014 0.000 2.599 115 L HA 0.154 4.493 4.340 -0.001 0.000 0.230 115 L C 1.538 178.423 176.870 0.024 0.000 1.141 115 L CA 0.431 55.280 54.840 0.015 0.000 0.877 115 L CB -0.083 41.983 42.059 0.011 0.000 1.009 115 L HN 0.134 nan 8.230 nan 0.000 0.447 116 G N 0.449 109.266 108.800 0.030 0.000 2.157 116 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.248 116 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.248 116 G C 0.247 175.175 174.900 0.046 0.000 0.979 116 G CA -0.217 44.905 45.100 0.037 0.000 0.650 116 G HN 0.279 nan 8.290 nan 0.000 0.529 117 I N 0.372 120.969 120.570 0.046 0.000 2.474 117 I HA 0.394 4.563 4.170 -0.001 0.000 0.287 117 I C 1.299 177.451 176.117 0.058 0.000 1.048 117 I CA -0.607 60.725 61.300 0.053 0.000 1.383 117 I CB 0.981 39.008 38.000 0.046 0.000 1.412 117 I HN -0.084 nan 8.210 nan 0.000 0.531 118 R N 6.159 126.695 120.500 0.059 0.000 2.596 118 R HA 0.491 4.830 4.340 -0.001 0.000 0.369 118 R C -0.667 175.668 176.300 0.057 0.000 1.042 118 R CA -0.049 56.086 56.100 0.058 0.000 1.120 118 R CB 0.285 30.615 30.300 0.050 0.000 1.353 118 R HN 0.535 nan 8.270 nan 0.000 0.564 119 I N 0.016 120.621 120.570 0.059 0.000 2.656 119 I HA 0.288 4.457 4.170 -0.001 0.000 0.292 119 I C -0.811 175.347 176.117 0.069 0.000 1.144 119 I CA -1.089 60.248 61.300 0.061 0.000 1.038 119 I CB 3.137 41.165 38.000 0.048 0.000 1.244 119 I HN -0.337 nan 8.210 nan 0.000 0.420 120 V N 5.018 124.983 119.914 0.084 0.000 2.667 120 V HA 0.572 4.691 4.120 -0.001 0.000 0.308 120 V C -0.979 175.174 176.094 0.099 0.000 1.048 120 V CA -0.290 62.064 62.300 0.090 0.000 0.928 120 V CB 2.153 34.038 31.823 0.103 0.000 1.004 120 V HN 0.837 nan 8.190 nan 0.000 0.444 121 N N 4.475 123.235 118.700 0.099 0.000 2.284 121 N HA 0.661 5.401 4.740 -0.001 0.000 0.300 121 N C -1.639 173.958 175.510 0.146 0.000 1.047 121 N CA -0.441 52.675 53.050 0.110 0.000 0.821 121 N CB 1.540 40.079 38.487 0.087 0.000 1.337 121 N HN 0.632 nan 8.380 nan 0.000 0.482 122 L N 2.178 123.497 121.223 0.160 0.000 2.381 122 L HA 0.478 4.817 4.340 -0.001 0.000 0.274 122 L C -0.383 176.556 176.870 0.115 0.000 0.988 122 L CA -0.502 54.459 54.840 0.201 0.000 0.824 122 L CB 2.160 44.336 42.059 0.195 0.000 1.263 122 L HN 0.538 nan 8.230 nan 0.000 0.410 123 E N 4.058 124.326 120.200 0.113 0.000 3.406 123 E HA 0.176 4.525 4.350 -0.001 0.000 0.210 123 E C -1.912 174.469 176.600 -0.364 0.000 1.167 123 E CA -1.403 54.984 56.400 -0.022 0.000 1.132 123 E CB 1.014 30.757 29.700 0.071 0.000 1.309 123 E HN 0.402 nan 8.360 nan 0.000 0.424 124 P HA -0.062 nan 4.420 nan 0.000 0.233 124 P C 1.365 178.082 177.300 -0.971 0.000 1.167 124 P CA 0.527 62.560 63.100 -1.778 0.000 0.770 124 P CB 0.343 31.135 31.700 -1.513 0.000 0.837 125 G N 1.087 109.602 108.800 -0.475 0.000 2.448 125 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.219 125 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.219 125 G C 1.250 175.945 174.900 -0.342 0.000 1.127 125 G CA 0.911 45.774 45.100 -0.395 0.000 0.766 125 G HN 0.376 nan 8.290 nan 0.000 0.552 126 V N -4.164 115.634 119.914 -0.192 0.000 3.177 126 V HA 0.407 4.527 4.120 -0.001 0.000 0.342 126 V C 0.165 176.362 176.094 0.171 0.000 1.379 126 V CA -1.601 60.684 62.300 -0.025 0.000 1.191 126 V CB -0.831 31.011 31.823 0.031 0.000 1.167 126 V HN 0.135 nan 8.190 nan 0.000 0.471 127 W N 0.281 121.548 121.300 -0.056 0.000 2.129 127 W HA 0.689 5.348 4.660 -0.001 0.000 0.349 127 W C 1.683 178.175 176.519 -0.046 0.000 1.279 127 W CA -0.607 56.714 57.345 -0.040 0.000 1.306 127 W CB 0.955 30.398 29.460 -0.028 0.000 1.140 127 W HN 0.197 nan 8.180 nan 0.000 0.613 128 A N 1.180 124.114 122.820 0.189 0.000 1.940 128 A HA -0.131 4.188 4.320 -0.001 0.000 0.219 128 A C 1.061 178.701 177.584 0.092 0.000 1.176 128 A CA 2.078 54.168 52.037 0.088 0.000 0.631 128 A CB -1.070 17.949 19.000 0.031 0.000 0.814 128 A HN 0.491 nan 8.150 nan 0.000 0.446 129 T N -1.402 113.237 114.554 0.142 0.000 2.842 129 T HA 0.575 4.924 4.350 -0.001 0.000 0.308 129 T C -3.105 171.692 174.700 0.163 0.000 1.041 129 T CA -2.308 59.866 62.100 0.123 0.000 0.964 129 T CB 1.454 70.384 68.868 0.104 0.000 0.972 129 T HN -0.035 nan 8.240 nan 0.000 0.460 130 P HA 0.238 nan 4.420 nan 0.000 0.268 130 P C -0.101 177.198 177.300 -0.001 0.000 1.204 130 P CA -0.256 62.813 63.100 -0.051 0.000 0.768 130 P CB 0.395 31.950 31.700 -0.241 0.000 0.842 131 M N 1.071 120.609 119.600 -0.103 0.000 2.716 131 M HA 0.522 5.002 4.480 -0.001 0.000 0.307 131 M C -0.472 175.718 176.300 -0.183 0.000 1.223 131 M CA -0.881 54.365 55.300 -0.090 0.000 0.871 131 M CB 1.640 34.219 32.600 -0.035 0.000 1.739 131 M HN 0.187 nan 8.290 nan 0.000 0.475 132 H N 1.025 120.034 119.070 -0.103 0.000 2.607 132 H HA 0.173 4.728 4.556 -0.001 0.000 0.367 132 H C 1.219 176.479 175.328 -0.113 0.000 1.181 132 H CA 0.097 55.979 56.048 -0.276 0.000 1.402 132 H CB 1.758 31.122 29.762 -0.663 0.000 1.474 132 H HN 0.740 nan 8.280 nan 0.000 0.596 133 V N -0.596 119.368 119.914 0.083 0.000 2.809 133 V HA -0.133 3.986 4.120 -0.001 0.000 0.256 133 V C 1.171 177.483 176.094 0.362 0.000 1.080 133 V CA 1.658 64.071 62.300 0.189 0.000 1.102 133 V CB -0.366 31.566 31.823 0.183 0.000 0.705 133 V HN 0.719 nan 8.190 nan 0.000 0.475 134 D N -0.447 120.156 120.400 0.338 0.000 2.342 134 D HA 0.004 4.644 4.640 -0.001 0.000 0.221 134 D C 0.511 176.987 176.300 0.294 0.000 1.101 134 D CA -0.327 53.941 54.000 0.447 0.000 0.837 134 D CB -0.719 40.300 40.800 0.366 0.000 0.938 134 D HN 0.510 nan 8.370 nan 0.000 0.508 135 D N 1.977 122.508 120.400 0.218 0.000 2.531 135 D HA -0.109 4.531 4.640 -0.001 0.000 0.239 135 D C 1.712 178.055 176.300 0.071 0.000 1.144 135 D CA 0.050 54.119 54.000 0.115 0.000 0.869 135 D CB 0.938 41.796 40.800 0.096 0.000 1.160 135 D HN 0.288 nan 8.370 nan 0.000 0.484 136 R N 4.021 124.478 120.500 -0.072 0.000 2.178 136 R HA -0.248 4.091 4.340 -0.001 0.000 0.257 136 R C 1.698 178.016 176.300 0.030 0.000 1.163 136 R CA 1.328 57.346 56.100 -0.136 0.000 0.981 136 R CB -0.382 29.862 30.300 -0.094 0.000 0.878 136 R HN 0.417 nan 8.270 nan 0.000 0.454 137 R N 0.567 121.107 120.500 0.065 0.000 2.237 137 R HA 0.063 4.402 4.340 -0.001 0.000 0.219 137 R C 2.038 178.390 176.300 0.086 0.000 1.080 137 R CA 1.002 57.152 56.100 0.083 0.000 0.995 137 R CB -0.115 30.240 30.300 0.092 0.000 0.875 137 R HN 0.335 nan 8.270 nan 0.000 0.462 138 L N -1.298 119.984 121.223 0.099 0.000 2.477 138 L HA 0.016 4.355 4.340 -0.001 0.000 0.220 138 L C 1.449 178.198 176.870 -0.202 0.000 1.106 138 L CA 0.164 54.948 54.840 -0.094 0.000 0.851 138 L CB -0.177 41.798 42.059 -0.140 0.000 0.994 138 L HN 0.081 nan 8.230 nan 0.000 0.462 139 Y N 1.007 121.266 120.300 -0.068 0.000 2.114 139 Y HA -0.165 4.384 4.550 -0.002 0.000 0.282 139 Y C -0.092 175.834 175.900 0.043 0.000 1.165 139 Y CA 1.210 59.383 58.100 0.122 0.000 1.148 139 Y CB -2.042 36.645 38.460 0.377 0.000 0.972 139 Y HN 0.179 nan 8.280 nan 0.000 0.504 140 P HA -0.188 nan 4.420 nan 0.000 0.217 140 P C 1.874 179.191 177.300 0.030 0.000 1.148 140 P CA 1.255 64.426 63.100 0.117 0.000 0.828 140 P CB -0.120 31.633 31.700 0.089 0.000 0.783 141 L N -1.752 119.409 121.223 -0.104 0.000 2.056 141 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 141 L C 2.098 178.884 176.870 -0.141 0.000 1.078 141 L CA 1.919 56.677 54.840 -0.136 0.000 0.749 141 L CB -1.493 40.421 42.059 -0.241 0.000 0.901 141 L HN -0.091 nan 8.230 nan 0.000 0.433 142 Y N 0.127 120.248 120.300 -0.298 0.000 2.224 142 Y HA -0.093 4.457 4.550 -0.002 0.000 0.289 142 Y C 2.631 178.147 175.900 -0.640 0.000 1.146 142 Y CA 0.772 58.442 58.100 -0.716 0.000 1.182 142 Y CB -1.551 35.908 38.460 -1.669 0.000 0.983 142 Y HN 0.311 nan 8.280 nan 0.000 0.524 143 A N -0.145 122.556 122.820 -0.198 0.000 1.877 143 A HA -0.215 4.105 4.320 -0.001 0.000 0.216 143 A C 2.183 179.854 177.584 0.144 0.000 1.186 143 A CA 1.439 53.577 52.037 0.169 0.000 0.620 143 A CB -1.418 17.782 19.000 0.332 0.000 0.822 143 A HN 0.406 nan 8.150 nan 0.000 0.443 144 F N 0.853 120.811 119.950 0.014 0.000 2.063 144 F HA -0.341 4.185 4.527 -0.001 0.000 0.298 144 F C 2.537 178.344 175.800 0.012 0.000 1.109 144 F CA 2.118 60.126 58.000 0.013 0.000 1.212 144 F CB -0.666 38.332 39.000 -0.003 0.000 0.973 144 F HN 0.339 nan 8.300 nan 0.000 0.480 145 C N 0.054 119.445 119.300 0.152 0.000 2.429 145 C HA -0.168 4.291 4.460 -0.001 0.000 0.277 145 C C 2.683 177.660 174.990 -0.022 0.000 1.262 145 C CA 1.190 60.242 59.018 0.057 0.000 1.733 145 C CB -1.352 26.470 27.740 0.138 0.000 2.010 145 C HN 0.636 nan 8.230 nan 0.000 0.483 146 E N 1.224 121.425 120.200 0.003 0.000 2.058 146 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 146 E C 1.424 178.023 176.600 -0.002 0.000 0.997 146 E CA 1.638 58.062 56.400 0.040 0.000 0.801 146 E CB -0.155 29.642 29.700 0.161 0.000 0.746 146 E HN 0.519 nan 8.360 nan 0.000 0.450 147 D N 0.173 120.549 120.400 -0.040 0.000 2.178 147 D HA -0.108 4.531 4.640 -0.001 0.000 0.201 147 D C 1.217 177.429 176.300 -0.146 0.000 0.980 147 D CA 0.763 54.715 54.000 -0.080 0.000 0.842 147 D CB -0.183 40.562 40.800 -0.092 0.000 0.948 147 D HN 0.181 nan 8.370 nan 0.000 0.472 148 N N -0.475 118.081 118.700 -0.239 0.000 2.236 148 N HA 0.091 4.830 4.740 -0.001 0.000 0.196 148 N C 0.925 176.362 175.510 -0.122 0.000 1.114 148 N CA 0.563 53.468 53.050 -0.242 0.000 0.859 148 N CB 1.247 39.446 38.487 -0.479 0.000 0.982 148 N HN 0.128 nan 8.380 nan 0.000 0.493 149 G N 1.574 110.329 108.800 -0.074 0.000 2.198 149 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.260 149 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.260 149 G C -0.034 174.859 174.900 -0.012 0.000 1.025 149 G CA -0.078 45.006 45.100 -0.028 0.000 0.769 149 G HN 0.326 nan 8.290 nan 0.000 0.507 150 I N 1.787 122.352 120.570 -0.010 0.000 2.312 150 I HA 0.286 4.455 4.170 -0.001 0.000 0.291 150 I C -1.727 174.415 176.117 0.042 0.000 1.031 150 I CA -2.353 58.964 61.300 0.028 0.000 1.293 150 I CB 1.284 39.322 38.000 0.064 0.000 1.403 150 I HN -0.104 nan 8.210 nan 0.000 0.484 151 P HA 0.137 nan 4.420 nan 0.000 0.271 151 P C -0.867 176.473 177.300 0.067 0.000 1.218 151 P CA -0.158 62.964 63.100 0.038 0.000 0.780 151 P CB 0.817 32.523 31.700 0.011 0.000 0.901 152 V N 4.446 124.403 119.914 0.073 0.000 2.444 152 V HA 0.356 4.476 4.120 -0.001 0.000 0.294 152 V C 0.273 176.428 176.094 0.101 0.000 1.022 152 V CA -0.548 61.813 62.300 0.101 0.000 0.850 152 V CB 1.483 33.379 31.823 0.123 0.000 0.992 152 V HN 0.390 nan 8.190 nan 0.000 0.426 153 I N 6.438 127.080 120.570 0.120 0.000 2.342 153 I HA 0.531 4.700 4.170 -0.001 0.000 0.291 153 I C 0.059 176.246 176.117 0.116 0.000 1.010 153 I CA -0.168 61.208 61.300 0.127 0.000 1.308 153 I CB 1.206 39.294 38.000 0.147 0.000 1.400 153 I HN 0.672 nan 8.210 nan 0.000 0.488 154 M N 5.905 125.569 119.600 0.105 0.000 2.393 154 M HA 0.536 5.015 4.480 -0.001 0.000 0.299 154 M C -1.096 175.257 176.300 0.088 0.000 1.103 154 M CA -0.731 54.632 55.300 0.104 0.000 0.910 154 M CB 2.504 35.175 32.600 0.118 0.000 1.659 154 M HN 0.499 nan 8.290 nan 0.000 0.445 155 M N 4.050 123.693 119.600 0.072 0.000 2.108 155 M HA 0.282 4.762 4.480 -0.001 0.000 0.347 155 M C -0.123 176.258 176.300 0.134 0.000 1.326 155 M CA 0.410 55.754 55.300 0.073 0.000 1.126 155 M CB 0.683 33.315 32.600 0.054 0.000 1.606 155 M HN 1.020 nan 8.290 nan 0.000 0.462 156 T N 0.408 115.073 114.554 0.186 0.000 3.144 156 T HA 0.438 4.787 4.350 -0.001 0.000 0.290 156 T C 0.287 175.168 174.700 0.302 0.000 0.966 156 T CA -0.185 62.047 62.100 0.220 0.000 0.907 156 T CB 0.233 69.211 68.868 0.184 0.000 1.152 156 T HN 0.637 nan 8.240 nan 0.000 0.532 157 G N -0.558 108.472 108.800 0.383 0.000 2.788 157 G HA2 0.650 4.610 3.960 -0.001 0.000 0.293 157 G HA3 0.650 4.610 3.960 -0.001 0.000 0.293 157 G C 0.654 175.858 174.900 0.506 0.000 1.305 157 G CA -0.121 45.267 45.100 0.480 0.000 1.005 157 G HN 0.841 nan 8.290 nan 0.000 0.496 158 G N 0.558 109.566 108.800 0.347 0.000 2.634 158 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.309 158 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.309 158 G C 0.356 175.431 174.900 0.291 0.000 1.265 158 G CA 0.516 45.716 45.100 0.167 0.000 0.998 158 G HN 0.924 nan 8.290 nan 0.000 0.551 159 N N 2.126 121.025 118.700 0.332 0.000 3.303 159 N HA 0.487 5.226 4.740 -0.001 0.000 0.304 159 N C 1.231 176.868 175.510 0.212 0.000 1.302 159 N CA 0.841 54.045 53.050 0.257 0.000 1.213 159 N CB 0.426 39.069 38.487 0.260 0.000 1.481 159 N HN 0.849 nan 8.380 nan 0.000 0.546 160 A N -0.738 122.215 122.820 0.222 0.000 2.169 160 A HA 0.396 4.716 4.320 -0.001 0.000 0.212 160 A C 1.134 178.733 177.584 0.025 0.000 1.153 160 A CA 0.859 53.001 52.037 0.175 0.000 0.756 160 A CB 0.205 19.344 19.000 0.232 0.000 0.813 160 A HN 0.441 nan 8.150 nan 0.000 0.471 161 G N -2.179 106.589 108.800 -0.053 0.000 2.682 161 G HA2 0.462 4.421 3.960 -0.001 0.000 0.303 161 G HA3 0.462 4.421 3.960 -0.001 0.000 0.303 161 G C -2.471 172.215 174.900 -0.356 0.000 1.341 161 G CA -0.221 44.574 45.100 -0.509 0.000 0.784 161 G HN -0.155 nan 8.290 nan 0.000 0.497 162 P HA 0.081 nan 4.420 nan 0.000 0.222 162 P C -0.114 177.188 177.300 0.002 0.000 1.147 162 P CA 1.653 64.644 63.100 -0.181 0.000 0.790 162 P CB 0.004 31.607 31.700 -0.163 0.000 0.780 163 D N -3.488 116.983 120.400 0.118 0.000 2.692 163 D HA 0.106 4.745 4.640 -0.001 0.000 0.303 163 D C 0.339 176.841 176.300 0.336 0.000 1.278 163 D CA -0.827 53.306 54.000 0.220 0.000 0.852 163 D CB -0.193 40.738 40.800 0.217 0.000 1.375 163 D HN -0.207 nan 8.370 nan 0.000 0.453 164 I N 0.238 120.977 120.570 0.282 0.000 3.001 164 I HA -0.141 4.028 4.170 -0.001 0.000 0.268 164 I C 1.600 177.949 176.117 0.386 0.000 1.267 164 I CA 1.500 63.002 61.300 0.337 0.000 1.472 164 I CB -0.148 38.021 38.000 0.282 0.000 1.089 164 I HN 0.662 nan 8.210 nan 0.000 0.468 165 T N -2.152 112.590 114.554 0.313 0.000 2.929 165 T HA -0.229 4.121 4.350 -0.001 0.000 0.271 165 T C 1.517 176.318 174.700 0.168 0.000 1.085 165 T CA 1.119 63.329 62.100 0.183 0.000 1.125 165 T CB -0.702 68.222 68.868 0.093 0.000 0.874 165 T HN 0.424 nan 8.240 nan 0.000 0.494 166 Y N 2.471 122.922 120.300 0.253 0.000 2.571 166 Y HA 0.084 4.634 4.550 -0.000 0.000 0.294 166 Y C 2.680 178.684 175.900 0.173 0.000 1.141 166 Y CA 0.990 59.192 58.100 0.171 0.000 1.308 166 Y CB -0.144 38.322 38.460 0.009 0.000 1.002 166 Y HN 0.487 nan 8.280 nan 0.000 0.551 167 T N -3.771 110.970 114.554 0.311 0.000 3.044 167 T HA 0.062 4.411 4.350 -0.001 0.000 0.260 167 T C 0.467 175.058 174.700 -0.182 0.000 1.019 167 T CA -0.471 61.772 62.100 0.238 0.000 0.921 167 T CB -0.319 68.808 68.868 0.431 0.000 1.053 167 T HN 0.039 nan 8.240 nan 0.000 0.533 168 N N 3.825 122.306 118.700 -0.366 0.000 2.359 168 N HA 0.017 4.756 4.740 -0.001 0.000 0.261 168 N C -1.235 173.897 175.510 -0.629 0.000 1.267 168 N CA -1.119 51.302 53.050 -1.048 0.000 0.864 168 N CB 1.451 39.497 38.487 -0.735 0.000 1.063 168 N HN 0.132 nan 8.380 nan 0.000 0.474 169 P HA -0.170 nan 4.420 nan 0.000 0.225 169 P C 0.690 177.854 177.300 -0.226 0.000 1.148 169 P CA 1.181 64.120 63.100 -0.269 0.000 0.779 169 P CB 0.110 31.724 31.700 -0.143 0.000 0.780 170 E N -0.617 119.362 120.200 -0.369 0.000 2.209 170 E HA -0.229 4.120 4.350 -0.001 0.000 0.196 170 E C 1.701 178.105 176.600 -0.326 0.000 0.993 170 E CA 0.960 57.154 56.400 -0.343 0.000 0.819 170 E CB -0.888 28.548 29.700 -0.439 0.000 0.745 170 E HN 0.386 nan 8.360 nan 0.000 0.477 171 H N 0.616 119.607 119.070 -0.131 0.000 2.333 171 H HA 0.044 4.600 4.556 -0.001 0.000 0.302 171 H C 2.286 177.621 175.328 0.011 0.000 1.075 171 H CA 1.276 57.290 56.048 -0.056 0.000 1.348 171 H CB -0.090 29.643 29.762 -0.048 0.000 1.393 171 H HN 0.244 nan 8.280 nan 0.000 0.509 172 I N 0.957 121.586 120.570 0.099 0.000 2.353 172 I HA -0.212 3.957 4.170 -0.001 0.000 0.248 172 I C 2.017 178.156 176.117 0.037 0.000 1.119 172 I CA 1.163 62.505 61.300 0.071 0.000 1.417 172 I CB -0.016 38.030 38.000 0.076 0.000 1.078 172 I HN 0.042 nan 8.210 nan 0.000 0.421 173 D N 0.816 121.226 120.400 0.016 0.000 2.149 173 D HA -0.212 4.427 4.640 -0.001 0.000 0.198 173 D C 2.323 178.638 176.300 0.025 0.000 0.990 173 D CA 1.347 55.354 54.000 0.011 0.000 0.839 173 D CB 0.071 40.873 40.800 0.004 0.000 0.948 173 D HN 0.206 nan 8.370 nan 0.000 0.460 174 R N -0.317 120.209 120.500 0.043 0.000 2.083 174 R HA -0.109 4.231 4.340 -0.001 0.000 0.237 174 R C 2.415 178.808 176.300 0.155 0.000 1.137 174 R CA 1.279 57.442 56.100 0.104 0.000 0.951 174 R CB -0.541 29.849 30.300 0.149 0.000 0.851 174 R HN 0.156 nan 8.270 nan 0.000 0.434 175 V N 1.740 121.741 119.914 0.146 0.000 2.287 175 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 175 V C 2.366 178.483 176.094 0.038 0.000 1.053 175 V CA 1.798 64.130 62.300 0.054 0.000 1.027 175 V CB -0.495 31.213 31.823 -0.192 0.000 0.646 175 V HN 0.292 nan 8.190 nan 0.000 0.447 176 L N 0.410 121.636 121.223 0.005 0.000 2.046 176 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 176 L C 2.564 179.434 176.870 -0.000 0.000 1.077 176 L CA 1.766 56.609 54.840 0.005 0.000 0.747 176 L CB -1.044 41.014 42.059 -0.000 0.000 0.896 176 L HN 0.477 nan 8.230 nan 0.000 0.432 177 G N -1.286 107.511 108.800 -0.004 0.000 2.572 177 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.216 177 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.216 177 G C 1.044 175.896 174.900 -0.079 0.000 1.133 177 G CA 0.330 45.414 45.100 -0.027 0.000 0.791 177 G HN 0.262 nan 8.290 nan 0.000 0.538 178 D N -0.379 119.949 120.400 -0.121 0.000 2.346 178 D HA 0.114 4.753 4.640 -0.001 0.000 0.206 178 D C -0.191 175.574 176.300 -0.891 0.000 1.001 178 D CA 0.213 53.988 54.000 -0.375 0.000 0.871 178 D CB 0.234 40.889 40.800 -0.241 0.000 0.943 178 D HN 0.302 nan 8.370 nan 0.000 0.518 179 F N 0.493 120.382 119.950 -0.102 0.000 2.622 179 F HA 0.273 4.801 4.527 0.002 0.000 0.338 179 F C -1.779 173.979 175.800 -0.069 0.000 1.334 179 F CA -1.775 56.168 58.000 -0.096 0.000 1.179 179 F CB 1.749 40.654 39.000 -0.158 0.000 1.471 179 F HN -0.201 nan 8.300 nan 0.000 0.576 180 P HA -0.042 nan 4.420 nan 0.000 0.233 180 P C 0.362 177.680 177.300 0.031 0.000 1.167 180 P CA 1.137 64.242 63.100 0.008 0.000 0.770 180 P CB 0.448 32.135 31.700 -0.022 0.000 0.837 181 D N -0.810 119.624 120.400 0.057 0.000 2.395 181 D HA 0.102 4.741 4.640 -0.001 0.000 0.213 181 D C 0.487 176.827 176.300 0.066 0.000 1.110 181 D CA -0.202 53.830 54.000 0.053 0.000 0.835 181 D CB 0.448 41.274 40.800 0.044 0.000 0.965 181 D HN 0.172 nan 8.370 nan 0.000 0.505 182 L N 1.622 122.896 121.223 0.085 0.000 2.331 182 L HA 0.215 4.554 4.340 -0.001 0.000 0.278 182 L C -0.068 176.837 176.870 0.057 0.000 1.106 182 L CA 0.150 55.028 54.840 0.063 0.000 0.824 182 L CB 1.213 43.300 42.059 0.047 0.000 1.142 182 L HN -0.276 nan 8.230 nan 0.000 0.443 183 T N 4.875 119.466 114.554 0.062 0.000 2.761 183 T HA 0.473 4.822 4.350 -0.001 0.000 0.296 183 T C -0.372 174.370 174.700 0.070 0.000 0.934 183 T CA -0.222 61.933 62.100 0.092 0.000 1.091 183 T CB 0.561 69.469 68.868 0.068 0.000 0.896 183 T HN 0.404 nan 8.240 nan 0.000 0.515 184 V N 4.319 124.297 119.914 0.106 0.000 2.709 184 V HA 0.442 4.561 4.120 -0.001 0.000 0.308 184 V C -0.337 175.832 176.094 0.124 0.000 1.062 184 V CA -0.847 61.499 62.300 0.077 0.000 0.901 184 V CB 2.321 34.164 31.823 0.034 0.000 1.003 184 V HN 0.660 nan 8.190 nan 0.000 0.425 185 V N 3.078 123.047 119.914 0.091 0.000 2.398 185 V HA 0.409 4.529 4.120 -0.001 0.000 0.286 185 V C 0.423 176.581 176.094 0.107 0.000 1.026 185 V CA -0.346 62.009 62.300 0.091 0.000 0.868 185 V CB 1.866 33.705 31.823 0.028 0.000 0.982 185 V HN 0.885 nan 8.190 nan 0.000 0.443 186 S N 4.333 120.108 115.700 0.126 0.000 2.400 186 S HA 0.286 4.756 4.470 -0.001 0.000 0.295 186 S C 0.450 175.130 174.600 0.135 0.000 1.113 186 S CA -0.687 57.599 58.200 0.142 0.000 1.064 186 S CB 0.018 63.329 63.200 0.184 0.000 0.990 186 S HN 0.941 nan 8.310 nan 0.000 0.502 187 S N 4.907 120.658 115.700 0.086 0.000 2.548 187 S HA 0.355 4.825 4.470 -0.001 0.000 0.277 187 S C 0.158 174.776 174.600 0.031 0.000 1.315 187 S CA -0.436 57.761 58.200 -0.004 0.000 1.050 187 S CB 0.165 63.295 63.200 -0.115 0.000 0.918 187 S HN 0.909 nan 8.310 nan 0.000 0.497 188 H N 0.798 119.999 119.070 0.217 0.000 3.415 188 H HA -0.170 4.385 4.556 -0.001 0.000 0.213 188 H C 1.332 176.896 175.328 0.393 0.000 1.091 188 H CA 0.940 57.197 56.048 0.348 0.000 1.182 188 H CB -1.863 28.187 29.762 0.480 0.000 1.160 188 H HN 1.694 nan 8.280 nan 0.000 0.319 189 G N 0.909 109.945 108.800 0.395 0.000 2.233 189 G HA2 -0.454 3.505 3.960 -0.001 0.000 0.270 189 G HA3 -0.454 3.505 3.960 -0.001 0.000 0.270 189 G C 0.595 175.831 174.900 0.560 0.000 1.011 189 G CA 1.575 46.943 45.100 0.447 0.000 0.762 189 G HN 0.862 nan 8.290 nan 0.000 0.511 190 N N -3.188 115.795 118.700 0.472 0.000 2.708 190 N HA -0.218 4.521 4.740 -0.001 0.000 0.251 190 N C 0.410 176.236 175.510 0.526 0.000 1.123 190 N CA 1.318 54.631 53.050 0.438 0.000 0.739 190 N CB -1.103 37.581 38.487 0.328 0.000 1.113 190 N HN 0.938 nan 8.380 nan 0.000 0.561 191 W N 1.195 122.717 121.300 0.369 0.000 2.257 191 W HA 0.162 4.821 4.660 -0.001 0.000 0.337 191 W C -1.625 174.971 176.519 0.128 0.000 1.321 191 W CA -1.009 56.480 57.345 0.241 0.000 1.267 191 W CB 0.719 30.290 29.460 0.184 0.000 1.187 191 W HN 0.085 nan 8.180 nan 0.000 0.565 192 P HA 0.036 nan 4.420 nan 0.000 0.267 192 P C -0.488 176.374 177.300 -0.730 0.000 1.289 192 P CA 0.226 62.423 63.100 -1.505 0.000 0.866 192 P CB 0.015 30.634 31.700 -1.802 0.000 1.309 193 W N 1.054 122.200 121.300 -0.256 0.000 1.224 193 W HA 0.110 4.770 4.660 -0.000 0.000 0.503 193 W C 1.353 177.825 176.519 -0.079 0.000 0.592 193 W CA -0.277 56.992 57.345 -0.127 0.000 2.414 193 W CB -0.947 28.484 29.460 -0.049 0.000 1.352 193 W HN -0.228 nan 8.180 nan 0.000 0.226 194 V N 0.614 120.515 119.914 -0.020 0.000 2.407 194 V HA -0.259 3.861 4.120 -0.001 0.000 0.245 194 V C 2.300 178.348 176.094 -0.076 0.000 1.041 194 V CA 1.670 63.906 62.300 -0.106 0.000 1.040 194 V CB -0.540 31.114 31.823 -0.281 0.000 0.671 194 V HN 0.373 nan 8.190 nan 0.000 0.455 195 Q N 0.015 119.791 119.800 -0.039 0.000 2.077 195 Q HA -0.290 4.050 4.340 -0.001 0.000 0.206 195 Q C 2.298 178.333 176.000 0.058 0.000 0.989 195 Q CA 2.126 57.925 55.803 -0.008 0.000 0.853 195 Q CB -0.182 28.548 28.738 -0.014 0.000 0.907 195 Q HN 0.670 nan 8.270 nan 0.000 0.418 196 E N 0.739 121.006 120.200 0.110 0.000 2.031 196 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 196 E C 1.769 178.488 176.600 0.197 0.000 0.994 196 E CA 0.835 57.332 56.400 0.161 0.000 0.800 196 E CB -0.291 29.521 29.700 0.186 0.000 0.752 196 E HN 0.206 nan 8.360 nan 0.000 0.447 197 I N 0.622 121.302 120.570 0.183 0.000 2.264 197 I HA -0.231 3.938 4.170 -0.001 0.000 0.248 197 I C 1.621 177.857 176.117 0.199 0.000 1.111 197 I CA 0.948 62.363 61.300 0.191 0.000 1.382 197 I CB -0.107 38.037 38.000 0.241 0.000 1.060 197 I HN 0.104 nan 8.210 nan 0.000 0.418 198 I N 0.104 120.781 120.570 0.177 0.000 2.163 198 I HA -0.352 3.818 4.170 -0.001 0.000 0.243 198 I C 2.586 178.888 176.117 0.308 0.000 1.085 198 I CA 2.078 63.533 61.300 0.259 0.000 1.347 198 I CB -1.974 36.132 38.000 0.177 0.000 1.044 198 I HN 0.435 nan 8.210 nan 0.000 0.408 199 H N 1.219 120.361 119.070 0.120 0.000 2.353 199 H HA -0.097 4.458 4.556 -0.002 0.000 0.300 199 H C 2.072 177.479 175.328 0.131 0.000 1.090 199 H CA 1.890 57.981 56.048 0.073 0.000 1.327 199 H CB -0.279 29.485 29.762 0.004 0.000 1.383 199 H HN 0.043 nan 8.280 nan 0.000 0.508 200 V N 0.724 120.560 119.914 -0.131 0.000 2.407 200 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 200 V C 2.710 178.763 176.094 -0.068 0.000 1.055 200 V CA 1.624 63.804 62.300 -0.199 0.000 1.049 200 V CB -1.168 30.661 31.823 0.010 0.000 0.662 200 V HN 0.738 nan 8.190 nan 0.000 0.455 201 A N -0.960 121.924 122.820 0.106 0.000 1.970 201 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 201 A C 2.053 179.808 177.584 0.285 0.000 1.170 201 A CA 1.193 53.352 52.037 0.203 0.000 0.645 201 A CB -0.609 18.556 19.000 0.276 0.000 0.816 201 A HN 0.473 nan 8.150 nan 0.000 0.447 202 F N 0.620 120.595 119.950 0.042 0.000 2.161 202 F HA -0.173 4.353 4.527 -0.002 0.000 0.300 202 F C 2.377 178.021 175.800 -0.259 0.000 1.089 202 F CA 2.124 59.883 58.000 -0.401 0.000 1.282 202 F CB -0.032 38.602 39.000 -0.610 0.000 1.010 202 F HN 0.232 nan 8.300 nan 0.000 0.485 203 R N -0.057 120.392 120.500 -0.085 0.000 2.100 203 R HA 0.048 4.387 4.340 -0.001 0.000 0.220 203 R C 0.072 176.305 176.300 -0.111 0.000 1.091 203 R CA 0.377 56.402 56.100 -0.125 0.000 0.986 203 R CB 0.127 30.302 30.300 -0.209 0.000 0.888 203 R HN -0.056 nan 8.270 nan 0.000 0.444 204 R N 1.585 122.034 120.500 -0.085 0.000 2.247 204 R HA 0.206 4.545 4.340 -0.001 0.000 0.329 204 R C -2.075 174.200 176.300 -0.041 0.000 1.014 204 R CA -2.167 53.903 56.100 -0.051 0.000 0.907 204 R CB 1.330 31.611 30.300 -0.031 0.000 1.146 204 R HN 0.232 nan 8.270 nan 0.000 0.499 205 P HA -0.057 nan 4.420 nan 0.000 0.226 205 P C 0.121 177.387 177.300 -0.058 0.000 1.153 205 P CA 0.731 63.792 63.100 -0.065 0.000 0.777 205 P CB 0.492 32.153 31.700 -0.066 0.000 0.794 206 N N -0.453 118.240 118.700 -0.013 0.000 2.270 206 N HA 0.068 4.807 4.740 -0.001 0.000 0.198 206 N C 0.250 175.817 175.510 0.096 0.000 1.117 206 N CA -0.161 52.918 53.050 0.048 0.000 0.845 206 N CB 0.152 38.682 38.487 0.072 0.000 0.980 206 N HN 0.169 nan 8.380 nan 0.000 0.486 207 L N 1.233 122.473 121.223 0.029 0.000 2.290 207 L HA 0.302 4.642 4.340 -0.001 0.000 0.284 207 L C -0.988 175.887 176.870 0.008 0.000 1.078 207 L CA -0.596 54.288 54.840 0.075 0.000 0.815 207 L CB -0.045 42.050 42.059 0.059 0.000 1.162 207 L HN -0.014 nan 8.230 nan 0.000 0.435 208 Y N 5.032 125.331 120.300 -0.003 0.000 2.387 208 Y HA 0.571 5.120 4.550 -0.001 0.000 0.336 208 Y C -0.268 175.626 175.900 -0.010 0.000 1.067 208 Y CA -0.730 57.348 58.100 -0.036 0.000 1.114 208 Y CB 1.715 40.105 38.460 -0.116 0.000 1.208 208 Y HN 0.404 nan 8.280 nan 0.000 0.458 209 L N 2.186 123.491 121.223 0.137 0.000 2.329 209 L HA 0.489 4.828 4.340 -0.001 0.000 0.279 209 L C -0.238 176.667 176.870 0.058 0.000 1.014 209 L CA -0.634 54.290 54.840 0.139 0.000 0.814 209 L CB 1.919 44.104 42.059 0.210 0.000 1.257 209 L HN 0.523 nan 8.230 nan 0.000 0.424 210 S N 3.795 119.527 115.700 0.052 0.000 2.259 210 S HA 0.356 4.826 4.470 -0.001 0.000 0.181 210 S C -1.662 172.955 174.600 0.029 0.000 1.589 210 S CA -1.289 56.913 58.200 0.004 0.000 1.234 210 S CB 0.745 63.947 63.200 0.003 0.000 1.119 210 S HN 0.407 nan 8.310 nan 0.000 0.458 211 P HA -0.084 nan 4.420 nan 0.000 0.220 211 P C 0.589 177.938 177.300 0.082 0.000 1.148 211 P CA 1.627 64.688 63.100 -0.066 0.000 0.803 211 P CB -0.427 30.907 31.700 -0.610 0.000 0.782 212 D N 0.368 120.772 120.400 0.006 0.000 3.608 212 D HA -0.351 4.288 4.640 -0.001 0.000 0.152 212 D C 1.513 177.744 176.300 -0.115 0.000 0.971 212 D CA 1.921 55.844 54.000 -0.128 0.000 1.072 212 D CB -2.069 38.638 40.800 -0.156 0.000 0.507 212 D HN 0.217 nan 8.370 nan 0.000 0.520 213 M N -1.510 117.897 119.600 -0.322 0.000 2.149 213 M HA -0.139 4.340 4.480 -0.001 0.000 0.261 213 M C 1.896 178.061 176.300 -0.224 0.000 1.064 213 M CA 1.782 56.860 55.300 -0.370 0.000 1.102 213 M CB -0.790 31.423 32.600 -0.645 0.000 1.369 213 M HN 0.444 nan 8.290 nan 0.000 0.408 214 Y N 0.942 121.151 120.300 -0.152 0.000 2.571 214 Y HA -0.017 4.532 4.550 -0.001 0.000 0.294 214 Y C 2.158 177.981 175.900 -0.128 0.000 1.141 214 Y CA 0.427 58.268 58.100 -0.432 0.000 1.308 214 Y CB -0.785 37.134 38.460 -0.902 0.000 1.002 214 Y HN 0.236 nan 8.280 nan 0.000 0.551 215 L N -1.002 120.401 121.223 0.301 0.000 2.187 215 L HA -0.205 4.134 4.340 -0.001 0.000 0.213 215 L C 0.500 177.760 176.870 0.651 0.000 1.100 215 L CA 1.177 56.358 54.840 0.568 0.000 0.765 215 L CB -0.928 41.554 42.059 0.706 0.000 0.904 215 L HN 0.269 nan 8.230 nan 0.000 0.437 216 Y N 1.256 121.689 120.300 0.222 0.000 2.624 216 Y HA 0.157 4.706 4.550 -0.001 0.000 0.354 216 Y C 1.116 176.934 175.900 -0.137 0.000 1.051 216 Y CA -0.180 57.806 58.100 -0.189 0.000 1.377 216 Y CB -0.621 37.631 38.460 -0.347 0.000 1.168 216 Y HN 0.395 nan 8.280 nan 0.000 0.525 217 N N 3.220 121.596 118.700 -0.539 0.000 2.747 217 N HA -0.233 4.506 4.740 -0.001 0.000 0.249 217 N C -1.884 173.561 175.510 -0.109 0.000 1.107 217 N CA 1.144 53.907 53.050 -0.479 0.000 0.707 217 N CB -1.293 36.718 38.487 -0.793 0.000 1.054 217 N HN 0.690 nan 8.380 nan 0.000 0.555 218 L N -0.716 120.558 121.223 0.086 0.000 2.309 218 L HA 0.690 5.029 4.340 -0.001 0.000 0.261 218 L C -1.816 175.289 176.870 0.392 0.000 1.021 218 L CA -2.177 52.824 54.840 0.268 0.000 0.823 218 L CB 1.494 43.725 42.059 0.288 0.000 1.366 218 L HN -0.118 nan 8.230 nan 0.000 0.423 219 P HA 0.116 nan 4.420 nan 0.000 0.265 219 P C 0.535 178.083 177.300 0.415 0.000 1.187 219 P CA 0.765 64.045 63.100 0.301 0.000 0.766 219 P CB 0.568 32.350 31.700 0.136 0.000 0.820 220 G N 1.343 110.290 108.800 0.245 0.000 2.175 220 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.244 220 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.244 220 G C 1.033 176.095 174.900 0.269 0.000 0.982 220 G CA 0.652 45.848 45.100 0.160 0.000 0.641 220 G HN 0.710 nan 8.290 nan 0.000 0.527 221 H N 0.714 119.976 119.070 0.321 0.000 2.353 221 H HA 0.276 4.831 4.556 -0.001 0.000 0.300 221 H C 2.715 178.204 175.328 0.268 0.000 1.090 221 H CA 2.632 58.913 56.048 0.390 0.000 1.327 221 H CB -0.172 29.778 29.762 0.313 0.000 1.383 221 H HN 0.616 nan 8.280 nan 0.000 0.508 222 A N 0.490 123.440 122.820 0.216 0.000 1.930 222 A HA -0.144 4.176 4.320 -0.001 0.000 0.217 222 A C 2.022 179.627 177.584 0.035 0.000 1.175 222 A CA 1.516 53.615 52.037 0.103 0.000 0.627 222 A CB -0.324 18.752 19.000 0.126 0.000 0.815 222 A HN 0.554 nan 8.150 nan 0.000 0.443 223 D N -0.390 120.020 120.400 0.017 0.000 2.092 223 D HA -0.159 4.480 4.640 -0.001 0.000 0.193 223 D C 1.600 177.882 176.300 -0.029 0.000 0.994 223 D CA 1.260 55.234 54.000 -0.044 0.000 0.828 223 D CB -0.514 40.200 40.800 -0.144 0.000 0.963 223 D HN 0.423 nan 8.370 nan 0.000 0.450 224 F N 0.918 120.898 119.950 0.050 0.000 2.095 224 F HA -0.157 4.370 4.527 -0.001 0.000 0.298 224 F C 2.390 178.153 175.800 -0.062 0.000 1.104 224 F CA 0.527 58.541 58.000 0.023 0.000 1.232 224 F CB -0.493 38.545 39.000 0.064 0.000 0.987 224 F HN -0.042 nan 8.300 nan 0.000 0.475 225 I N -0.000 120.597 120.570 0.045 0.000 2.252 225 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 225 I C 2.416 178.521 176.117 -0.021 0.000 1.102 225 I CA 1.251 62.509 61.300 -0.070 0.000 1.385 225 I CB -1.614 36.261 38.000 -0.209 0.000 1.064 225 I HN 0.303 nan 8.210 nan 0.000 0.414 226 Q N 1.045 120.849 119.800 0.008 0.000 2.050 226 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 226 Q C 2.298 178.321 176.000 0.037 0.000 0.980 226 Q CA 2.246 58.064 55.803 0.025 0.000 0.840 226 Q CB 0.002 28.763 28.738 0.038 0.000 0.898 226 Q HN 0.448 nan 8.270 nan 0.000 0.424 227 A N 0.926 123.769 122.820 0.038 0.000 1.902 227 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 227 A C 2.348 179.842 177.584 -0.150 0.000 1.181 227 A CA 1.693 53.701 52.037 -0.049 0.000 0.623 227 A CB -1.084 17.869 19.000 -0.079 0.000 0.818 227 A HN 0.586 nan 8.150 nan 0.000 0.443 228 A N 0.371 123.149 122.820 -0.070 0.000 1.948 228 A HA -0.232 4.087 4.320 -0.001 0.000 0.220 228 A C 1.822 179.370 177.584 -0.061 0.000 1.177 228 A CA 1.791 53.787 52.037 -0.068 0.000 0.636 228 A CB -0.681 18.304 19.000 -0.025 0.000 0.815 228 A HN 0.582 nan 8.150 nan 0.000 0.449 229 N N -0.578 118.100 118.700 -0.037 0.000 2.550 229 N HA -0.020 4.720 4.740 -0.001 0.000 0.186 229 N C 1.115 176.629 175.510 0.006 0.000 1.110 229 N CA 0.970 54.009 53.050 -0.017 0.000 0.912 229 N CB 0.099 38.580 38.487 -0.011 0.000 0.968 229 N HN 0.532 nan 8.380 nan 0.000 0.448 230 S N -0.317 115.388 115.700 0.008 0.000 4.302 230 S HA 0.196 4.666 4.470 -0.001 0.000 0.218 230 S C 1.110 175.744 174.600 0.057 0.000 1.068 230 S CA -0.563 57.689 58.200 0.087 0.000 1.744 230 S CB -0.493 62.835 63.200 0.213 0.000 0.931 230 S HN 0.085 nan 8.310 nan 0.000 0.734 231 F N 1.106 121.098 119.950 0.069 0.000 2.365 231 F HA 0.272 4.799 4.527 -0.000 0.000 0.300 231 F C 1.458 177.257 175.800 -0.001 0.000 1.090 231 F CA 0.754 58.772 58.000 0.029 0.000 1.408 231 F CB -0.217 38.812 39.000 0.048 0.000 1.060 231 F HN 0.286 nan 8.300 nan 0.000 0.534 232 L N 0.604 121.285 121.223 -0.905 0.000 2.592 232 L HA 0.439 4.779 4.340 -0.001 0.000 0.227 232 L C 2.272 178.953 176.870 -0.315 0.000 1.127 232 L CA 0.685 55.068 54.840 -0.761 0.000 0.884 232 L CB -0.693 40.821 42.059 -0.908 0.000 1.065 232 L HN 0.208 nan 8.230 nan 0.000 0.457 233 A N -0.455 122.241 122.820 -0.206 0.000 1.927 233 A HA -0.253 4.067 4.320 -0.001 0.000 0.220 233 A C 1.807 179.335 177.584 -0.092 0.000 1.185 233 A CA 2.265 54.239 52.037 -0.105 0.000 0.639 233 A CB -0.494 18.468 19.000 -0.063 0.000 0.820 233 A HN 0.534 nan 8.150 nan 0.000 0.451 234 D N -1.267 119.063 120.400 -0.116 0.000 2.355 234 D HA 0.018 4.658 4.640 -0.001 0.000 0.218 234 D C 1.121 177.311 176.300 -0.183 0.000 1.004 234 D CA 0.530 54.467 54.000 -0.104 0.000 0.880 234 D CB -0.021 40.724 40.800 -0.091 0.000 0.911 234 D HN 0.521 nan 8.370 nan 0.000 0.528 235 R N -0.381 119.963 120.500 -0.260 0.000 2.590 235 R HA 0.303 4.643 4.340 -0.001 0.000 0.410 235 R C 0.163 176.388 176.300 -0.125 0.000 1.010 235 R CA -0.238 55.594 56.100 -0.447 0.000 1.155 235 R CB 0.887 30.769 30.300 -0.697 0.000 1.455 235 R HN 0.041 nan 8.270 nan 0.000 0.567 236 M N 1.631 121.209 119.600 -0.036 0.000 2.318 236 M HA 0.410 4.890 4.480 -0.001 0.000 0.347 236 M C -1.284 175.048 176.300 0.054 0.000 1.175 236 M CA -0.413 54.904 55.300 0.028 0.000 1.075 236 M CB 1.069 33.693 32.600 0.040 0.000 1.614 236 M HN -0.018 nan 8.290 nan 0.000 0.456 237 L N 5.113 126.345 121.223 0.014 0.000 2.349 237 L HA 0.453 4.792 4.340 -0.001 0.000 0.278 237 L C -0.846 176.051 176.870 0.044 0.000 0.996 237 L CA -0.707 54.109 54.840 -0.039 0.000 0.825 237 L CB 1.476 43.311 42.059 -0.373 0.000 1.243 237 L HN 0.641 nan 8.230 nan 0.000 0.412 238 F N 2.638 122.547 119.950 -0.069 0.000 2.572 238 F HA 0.501 5.027 4.527 -0.001 0.000 0.370 238 F C 0.652 176.423 175.800 -0.047 0.000 1.103 238 F CA 0.419 58.302 58.000 -0.194 0.000 1.286 238 F CB 0.646 39.431 39.000 -0.358 0.000 1.105 238 F HN 0.422 nan 8.300 nan 0.000 0.583 239 G N 2.874 111.152 108.800 -0.870 0.000 2.703 239 G HA2 0.390 4.350 3.960 -0.001 0.000 0.294 239 G HA3 0.390 4.350 3.960 -0.001 0.000 0.294 239 G C -0.252 174.039 174.900 -1.015 0.000 1.451 239 G CA -0.215 44.448 45.100 -0.728 0.000 0.869 239 G HN 0.795 nan 8.290 nan 0.000 0.516 240 T N -2.121 111.930 114.554 -0.839 0.000 3.014 240 T HA 0.430 4.779 4.350 -0.001 0.000 0.250 240 T C 1.832 176.108 174.700 -0.705 0.000 1.060 240 T CA 1.304 62.782 62.100 -1.036 0.000 1.040 240 T CB 0.318 68.831 68.868 -0.591 0.000 0.971 240 T HN 2.460 nan 8.240 nan 0.000 0.497 241 A N 0.415 122.981 122.820 -0.423 0.000 2.861 241 A HA -0.249 4.070 4.320 -0.001 0.000 0.261 241 A C 0.371 177.776 177.584 -0.297 0.000 1.351 241 A CA 0.795 52.648 52.037 -0.306 0.000 0.904 241 A CB -3.009 15.792 19.000 -0.332 0.000 1.076 241 A HN 0.982 nan 8.150 nan 0.000 0.729 242 Y N 0.609 120.687 120.300 -0.370 0.000 3.032 242 Y HA 0.164 4.713 4.550 -0.001 0.000 0.344 242 Y C -1.131 174.593 175.900 -0.293 0.000 1.273 242 Y CA 0.497 58.411 58.100 -0.311 0.000 1.588 242 Y CB 0.715 39.029 38.460 -0.242 0.000 1.209 242 Y HN 0.278 nan 8.280 nan 0.000 0.597 243 P HA -0.032 nan 4.420 nan 0.000 0.261 243 P C 0.729 177.617 177.300 -0.687 0.000 1.352 243 P CA 0.376 62.740 63.100 -1.227 0.000 0.891 243 P CB 0.244 31.278 31.700 -1.110 0.000 1.383 244 M N -0.847 118.415 119.600 -0.563 0.000 2.175 244 M HA -0.025 4.454 4.480 -0.001 0.000 0.264 244 M C 0.910 176.943 176.300 -0.445 0.000 1.063 244 M CA 0.638 55.622 55.300 -0.526 0.000 1.119 244 M CB -1.340 30.880 32.600 -0.635 0.000 1.377 244 M HN -0.006 nan 8.290 nan 0.000 0.415 245 C N 1.286 120.291 119.300 -0.491 0.000 2.563 245 C HA 0.544 5.003 4.460 -0.001 0.000 0.314 245 C C -2.098 172.637 174.990 -0.426 0.000 1.199 245 C CA -1.345 57.306 59.018 -0.612 0.000 1.564 245 C CB 2.075 29.318 27.740 -0.830 0.000 2.173 245 C HN 0.226 nan 8.230 nan 0.000 0.485 246 P HA 0.125 nan 4.420 nan 0.000 0.271 246 P C 0.489 177.759 177.300 -0.050 0.000 1.216 246 P CA 0.274 63.305 63.100 -0.116 0.000 0.776 246 P CB 0.756 32.398 31.700 -0.097 0.000 0.881 247 L N 2.263 123.528 121.223 0.070 0.000 2.017 247 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 247 L C 2.740 179.682 176.870 0.121 0.000 1.073 247 L CA 1.908 56.785 54.840 0.062 0.000 0.745 247 L CB -0.720 41.317 42.059 -0.037 0.000 0.894 247 L HN 0.478 nan 8.230 nan 0.000 0.432 248 K N 0.567 121.019 120.400 0.087 0.000 1.973 248 K HA -0.239 4.081 4.320 -0.001 0.000 0.212 248 K C 2.007 178.699 176.600 0.155 0.000 1.047 248 K CA 1.931 58.283 56.287 0.108 0.000 0.937 248 K CB -0.009 32.539 32.500 0.080 0.000 0.721 248 K HN 0.102 nan 8.250 nan 0.000 0.440 249 E N -0.556 119.728 120.200 0.140 0.000 2.150 249 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 249 E C 1.719 178.504 176.600 0.308 0.000 0.985 249 E CA 1.198 57.730 56.400 0.219 0.000 0.814 249 E CB -0.222 29.630 29.700 0.252 0.000 0.752 249 E HN 0.410 nan 8.360 nan 0.000 0.466 250 Y N 0.769 121.096 120.300 0.045 0.000 2.163 250 Y HA -0.214 4.335 4.550 -0.001 0.000 0.288 250 Y C 2.231 178.429 175.900 0.498 0.000 1.136 250 Y CA 1.901 60.088 58.100 0.145 0.000 1.147 250 Y CB -0.315 38.014 38.460 -0.218 0.000 0.987 250 Y HN -0.025 nan 8.280 nan 0.000 0.509 251 T N 0.354 115.222 114.554 0.522 0.000 2.777 251 T HA -0.166 4.183 4.350 -0.001 0.000 0.266 251 T C 1.564 176.463 174.700 0.333 0.000 1.040 251 T CA 1.704 64.097 62.100 0.487 0.000 1.141 251 T CB -0.239 68.838 68.868 0.348 0.000 0.868 251 T HN 0.451 nan 8.240 nan 0.000 0.444 252 E N 0.050 120.420 120.200 0.284 0.000 2.038 252 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 252 E C 1.926 178.686 176.600 0.266 0.000 1.000 252 E CA 1.409 57.947 56.400 0.231 0.000 0.803 252 E CB -0.272 29.554 29.700 0.210 0.000 0.750 252 E HN 0.619 nan 8.360 nan 0.000 0.448 253 W N 1.260 122.648 121.300 0.146 0.000 2.317 253 W HA -0.286 4.373 4.660 -0.001 0.000 0.318 253 W C 2.044 178.635 176.519 0.121 0.000 1.227 253 W CA 1.800 59.227 57.345 0.138 0.000 1.269 253 W CB -0.713 28.870 29.460 0.205 0.000 1.155 253 W HN 0.067 nan 8.180 nan 0.000 0.484 254 F N 0.791 120.653 119.950 -0.147 0.000 2.202 254 F HA -0.204 4.322 4.527 -0.001 0.000 0.301 254 F C 1.981 177.619 175.800 -0.269 0.000 1.082 254 F CA 2.079 59.816 58.000 -0.438 0.000 1.313 254 F CB -0.348 38.671 39.000 0.032 0.000 1.024 254 F HN -0.145 nan 8.300 nan 0.000 0.495 255 L N -0.241 121.035 121.223 0.088 0.000 2.376 255 L HA -0.113 4.226 4.340 -0.001 0.000 0.219 255 L C 2.313 179.121 176.870 -0.104 0.000 1.133 255 L CA 1.369 56.219 54.840 0.016 0.000 0.816 255 L CB -1.070 41.029 42.059 0.066 0.000 0.933 255 L HN 0.288 nan 8.230 nan 0.000 0.449 256 T N -2.799 111.659 114.554 -0.159 0.000 3.100 256 T HA 0.145 4.495 4.350 -0.001 0.000 0.253 256 T C 0.823 175.373 174.700 -0.250 0.000 1.118 256 T CA -0.221 61.786 62.100 -0.154 0.000 1.058 256 T CB -0.277 68.542 68.868 -0.081 0.000 0.953 256 T HN 0.050 nan 8.240 nan 0.000 0.515 257 L N 2.740 123.700 121.223 -0.439 0.000 2.483 257 L HA 0.235 4.574 4.340 -0.001 0.000 0.276 257 L C -1.586 175.122 176.870 -0.270 0.000 1.213 257 L CA -1.648 52.932 54.840 -0.432 0.000 0.843 257 L CB 0.022 41.665 42.059 -0.693 0.000 1.107 257 L HN 0.083 nan 8.230 nan 0.000 0.487 258 P HA 0.193 nan 4.420 nan 0.000 0.230 258 P C -0.607 176.620 177.300 -0.122 0.000 1.791 258 P CA 0.309 63.338 63.100 -0.118 0.000 1.020 258 P CB -0.289 31.370 31.700 -0.069 0.000 1.977 259 I N 2.671 123.154 120.570 -0.146 0.000 2.362 259 I HA 0.217 4.387 4.170 -0.001 0.000 0.289 259 I C 1.095 177.168 176.117 -0.073 0.000 0.994 259 I CA -1.271 59.957 61.300 -0.119 0.000 1.158 259 I CB 1.686 39.587 38.000 -0.166 0.000 1.315 259 I HN 0.089 nan 8.210 nan 0.000 0.451 260 K N 6.675 127.047 120.400 -0.048 0.000 2.550 260 K HA 0.042 4.362 4.320 -0.001 0.000 0.280 260 K C -2.130 174.456 176.600 -0.023 0.000 0.987 260 K CA -0.651 55.618 56.287 -0.030 0.000 1.048 260 K CB 0.314 32.802 32.500 -0.019 0.000 0.879 260 K HN 0.202 nan 8.250 nan 0.000 0.491 261 P HA -0.291 nan 4.420 nan 0.000 0.217 261 P C 0.773 178.071 177.300 -0.003 0.000 1.162 261 P CA 1.995 65.092 63.100 -0.006 0.000 0.901 261 P CB -0.061 31.638 31.700 -0.002 0.000 0.793 262 D N -0.627 119.770 120.400 -0.004 0.000 2.178 262 D HA -0.117 4.522 4.640 -0.001 0.000 0.202 262 D C 1.756 178.045 176.300 -0.017 0.000 0.974 262 D CA 1.605 55.601 54.000 -0.007 0.000 0.841 262 D CB -1.024 39.774 40.800 -0.004 0.000 0.953 262 D HN 0.145 nan 8.370 nan 0.000 0.478 263 A N 0.498 123.308 122.820 -0.017 0.000 1.929 263 A HA -0.026 4.293 4.320 -0.001 0.000 0.216 263 A C 2.277 179.857 177.584 -0.007 0.000 1.176 263 A CA 1.743 53.768 52.037 -0.019 0.000 0.628 263 A CB -0.616 18.370 19.000 -0.023 0.000 0.816 263 A HN 0.216 nan 8.150 nan 0.000 0.444 264 M N 0.290 119.890 119.600 0.000 0.000 2.108 264 M HA -0.163 4.316 4.480 -0.001 0.000 0.261 264 M C 1.707 178.021 176.300 0.023 0.000 1.066 264 M CA 2.010 57.330 55.300 0.033 0.000 1.107 264 M CB -0.525 32.088 32.600 0.021 0.000 1.356 264 M HN 0.531 nan 8.290 nan 0.000 0.406 265 E N -0.800 119.388 120.200 -0.020 0.000 2.150 265 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 265 E C 1.960 178.373 176.600 -0.312 0.000 0.985 265 E CA 0.965 57.301 56.400 -0.106 0.000 0.814 265 E CB -0.023 29.652 29.700 -0.042 0.000 0.752 265 E HN 0.541 nan 8.360 nan 0.000 0.466 266 K N 0.399 120.703 120.400 -0.161 0.000 2.026 266 K HA -0.107 4.213 4.320 -0.001 0.000 0.208 266 K C 2.047 178.591 176.600 -0.093 0.000 1.048 266 K CA 1.100 57.300 56.287 -0.145 0.000 0.929 266 K CB -0.010 32.451 32.500 -0.065 0.000 0.713 266 K HN 0.112 nan 8.250 nan 0.000 0.439 267 I N 0.791 121.357 120.570 -0.007 0.000 2.406 267 I HA -0.201 3.968 4.170 -0.001 0.000 0.249 267 I C 1.996 178.170 176.117 0.095 0.000 1.122 267 I CA 0.808 62.160 61.300 0.086 0.000 1.431 267 I CB -0.085 38.033 38.000 0.197 0.000 1.087 267 I HN 0.085 nan 8.210 nan 0.000 0.424 268 L N 0.356 121.601 121.223 0.037 0.000 2.093 268 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 268 L C 2.341 179.254 176.870 0.071 0.000 1.085 268 L CA 1.415 56.242 54.840 -0.023 0.000 0.755 268 L CB -0.480 41.560 42.059 -0.032 0.000 0.904 268 L HN 0.545 nan 8.230 nan 0.000 0.435 269 H N -4.181 114.910 119.070 0.035 0.000 3.429 269 H HA 0.131 4.686 4.556 -0.001 0.000 0.230 269 H C 1.844 177.207 175.328 0.057 0.000 0.948 269 H CA 0.699 56.778 56.048 0.051 0.000 1.035 269 H CB -0.174 29.603 29.762 0.026 0.000 1.350 269 H HN 0.052 nan 8.280 nan 0.000 0.600 270 G N 1.899 110.430 108.800 -0.448 0.000 2.422 270 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.218 270 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.218 270 G C 1.323 176.214 174.900 -0.014 0.000 1.146 270 G CA 0.890 45.890 45.100 -0.167 0.000 0.769 270 G HN 0.323 nan 8.290 nan 0.000 0.547 271 N N 1.344 120.041 118.700 -0.004 0.000 2.106 271 N HA -0.035 4.704 4.740 -0.001 0.000 0.188 271 N C 2.523 178.040 175.510 0.012 0.000 1.029 271 N CA 1.270 54.366 53.050 0.077 0.000 0.848 271 N CB -0.653 37.915 38.487 0.135 0.000 1.007 271 N HN 0.289 nan 8.380 nan 0.000 0.423 272 A N 1.410 124.242 122.820 0.020 0.000 1.883 272 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 272 A C 2.102 179.731 177.584 0.076 0.000 1.186 272 A CA 1.566 53.661 52.037 0.096 0.000 0.624 272 A CB -0.684 18.491 19.000 0.292 0.000 0.822 272 A HN 0.333 nan 8.150 nan 0.000 0.444 273 E N -0.984 119.265 120.200 0.081 0.000 2.160 273 E HA -0.228 4.121 4.350 -0.001 0.000 0.195 273 E C 2.260 178.878 176.600 0.030 0.000 0.991 273 E CA 1.331 57.767 56.400 0.060 0.000 0.810 273 E CB -0.127 29.638 29.700 0.109 0.000 0.742 273 E HN 0.601 nan 8.360 nan 0.000 0.466 274 R N 0.384 120.901 120.500 0.028 0.000 2.075 274 R HA -0.100 4.239 4.340 -0.001 0.000 0.232 274 R C 2.217 178.506 176.300 -0.020 0.000 1.126 274 R CA 0.847 56.961 56.100 0.023 0.000 0.963 274 R CB -0.065 30.274 30.300 0.065 0.000 0.858 274 R HN 0.143 nan 8.270 nan 0.000 0.435 275 L N 0.498 121.671 121.223 -0.084 0.000 1.994 275 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 275 L C 2.380 179.227 176.870 -0.038 0.000 1.071 275 L CA 1.294 56.066 54.840 -0.113 0.000 0.745 275 L CB -0.520 41.431 42.059 -0.179 0.000 0.892 275 L HN 0.236 nan 8.230 nan 0.000 0.431 276 L N -0.255 120.949 121.223 -0.032 0.000 2.043 276 L HA -0.258 4.082 4.340 -0.001 0.000 0.212 276 L C 2.882 179.741 176.870 -0.018 0.000 1.075 276 L CA 1.373 56.179 54.840 -0.056 0.000 0.752 276 L CB -0.890 41.084 42.059 -0.142 0.000 0.891 276 L HN 0.275 nan 8.230 nan 0.000 0.432 277 A N -0.463 122.354 122.820 -0.004 0.000 1.902 277 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 277 A C 2.315 179.905 177.584 0.010 0.000 1.181 277 A CA 1.829 53.872 52.037 0.010 0.000 0.623 277 A CB -0.625 18.386 19.000 0.019 0.000 0.818 277 A HN 0.524 nan 8.150 nan 0.000 0.443 278 Q N -0.383 119.420 119.800 0.005 0.000 2.096 278 Q HA -0.148 4.191 4.340 -0.001 0.000 0.204 278 Q C 2.119 178.124 176.000 0.007 0.000 0.982 278 Q CA 1.746 57.553 55.803 0.007 0.000 0.850 278 Q CB -0.378 28.361 28.738 0.002 0.000 0.901 278 Q HN 0.579 nan 8.270 nan 0.000 0.422 279 A N 0.447 123.271 122.820 0.006 0.000 1.933 279 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 279 A C 2.256 179.853 177.584 0.021 0.000 1.175 279 A CA 1.588 53.634 52.037 0.016 0.000 0.628 279 A CB -1.199 17.811 19.000 0.018 0.000 0.814 279 A HN 0.612 nan 8.150 nan 0.000 0.444 280 G N -1.906 106.906 108.800 0.020 0.000 2.443 280 G HA2 0.222 4.182 3.960 -0.001 0.000 0.219 280 G HA3 0.222 4.182 3.960 -0.001 0.000 0.219 280 G C 0.650 175.561 174.900 0.019 0.000 1.131 280 G CA 0.827 45.942 45.100 0.024 0.000 0.775 280 G HN 0.591 nan 8.290 nan 0.000 0.547 281 R N 0.000 120.509 120.500 0.015 0.000 2.786 281 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 281 R CA 0.000 56.106 56.100 0.011 0.000 0.921 281 R CB 0.000 30.305 30.300 0.008 0.000 0.687 281 R HN 0.000 nan 8.270 nan 0.000 0.535