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 2nxo_1_C DATA FIRST_RESID 4 DATA SEQUENCE RTRPRVGHIQ FLNCLPLYWG LARTGTLLDF ELTKDTPEKL SEQLVRGDLD DATA SEQUENCE IGPVTLVEFL KNADDLVAFP DIAVGCDGPV MSCVIVSQVP LDRLDGARVA DATA SEQUENCE LGSTSRTSVR LAQLLLSERF GVQPDYYTCP PDLSLMXXEA DAAVLIGDAA DATA SEQUENCE LRANMIDGXX XXXXVHDLGA LWKEWTGLPF VFAVWAARRD YAEREPVITR DATA SEQUENCE KVHEAFLASR NLSLEEVEKV AEQAARWEAF DEDTLAKYFT TLDFRFGAPQ DATA SEQUENCE LEAVTEFARR VGPTTGFPAD VKVELLK 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.338 176.300 0.063 0.000 0.893 4 R CA 0.000 56.131 56.100 0.052 0.000 0.921 4 R CB 0.000 30.336 30.300 0.060 0.000 0.687 5 T N 1.662 116.265 114.554 0.082 0.000 2.795 5 T HA 0.378 4.728 4.350 -0.001 0.000 0.282 5 T C -0.225 174.545 174.700 0.116 0.000 0.980 5 T CA -0.751 61.400 62.100 0.086 0.000 1.012 5 T CB 0.828 69.745 68.868 0.082 0.000 0.936 5 T HN 0.238 nan 8.240 nan 0.000 0.457 6 R N 3.579 124.143 120.500 0.106 0.000 2.638 6 R HA 0.107 4.446 4.340 -0.001 0.000 0.268 6 R C -2.108 174.269 176.300 0.128 0.000 1.006 6 R CA -1.020 55.162 56.100 0.136 0.000 1.088 6 R CB -0.061 30.318 30.300 0.132 0.000 0.950 6 R HN 0.419 nan 8.270 nan 0.000 0.419 7 P HA -0.002 nan 4.420 nan 0.000 0.268 7 P C -0.924 176.331 177.300 -0.074 0.000 1.205 7 P CA 0.164 63.270 63.100 0.010 0.000 0.771 7 P CB 0.613 32.342 31.700 0.048 0.000 0.858 8 R N 1.847 122.252 120.500 -0.159 0.000 2.210 8 R HA 0.382 4.721 4.340 -0.001 0.000 0.338 8 R C -0.374 175.829 176.300 -0.163 0.000 1.062 8 R CA -0.606 55.425 56.100 -0.114 0.000 0.902 8 R CB 0.402 30.642 30.300 -0.101 0.000 1.050 8 R HN 0.301 nan 8.270 nan 0.000 0.461 9 V N 2.508 122.341 119.914 -0.136 0.000 2.459 9 V HA 0.454 4.574 4.120 -0.001 0.000 0.295 9 V C 0.825 176.928 176.094 0.015 0.000 1.029 9 V CA -0.879 61.338 62.300 -0.139 0.000 0.874 9 V CB 1.822 33.394 31.823 -0.418 0.000 0.985 9 V HN 0.907 nan 8.190 nan 0.000 0.438 10 G N 1.753 110.569 108.800 0.026 0.000 2.504 10 G HA2 0.542 4.502 3.960 -0.001 0.000 0.288 10 G HA3 0.542 4.502 3.960 -0.001 0.000 0.288 10 G C -1.109 173.920 174.900 0.215 0.000 1.182 10 G CA -0.161 44.974 45.100 0.058 0.000 0.894 10 G HN 0.892 nan 8.290 nan 0.000 0.521 11 H N -0.114 118.997 119.070 0.068 0.000 3.128 11 H HA 0.305 4.860 4.556 -0.001 0.000 0.336 11 H C -0.224 175.110 175.328 0.010 0.000 1.026 11 H CA -0.801 55.333 56.048 0.144 0.000 1.376 11 H CB 0.851 30.763 29.762 0.250 0.000 1.882 11 H HN 0.394 nan 8.280 nan 0.000 0.479 12 I N 5.402 125.763 120.570 -0.348 0.000 2.668 12 I HA -0.098 4.071 4.170 -0.001 0.000 0.285 12 I C 1.727 177.706 176.117 -0.230 0.000 1.168 12 I CA 0.520 61.620 61.300 -0.333 0.000 1.424 12 I CB 1.067 38.887 38.000 -0.301 0.000 1.377 12 I HN 0.768 nan 8.210 nan 0.000 0.560 13 Q N 5.382 125.017 119.800 -0.274 0.000 2.369 13 Q HA -0.041 4.298 4.340 -0.001 0.000 0.206 13 Q C 0.141 176.160 176.000 0.032 0.000 0.963 13 Q CA 0.598 56.333 55.803 -0.113 0.000 0.894 13 Q CB -0.066 28.575 28.738 -0.161 0.000 0.965 13 Q HN 0.373 nan 8.270 nan 0.000 0.475 14 F N 1.283 121.280 119.950 0.078 0.000 2.532 14 F HA 0.033 4.560 4.527 -0.000 0.000 0.323 14 F C 1.596 177.519 175.800 0.204 0.000 1.234 14 F CA -0.840 57.232 58.000 0.120 0.000 1.323 14 F CB 0.202 39.256 39.000 0.090 0.000 1.183 14 F HN -0.104 nan 8.300 nan 0.000 0.589 15 L N 0.854 122.372 121.223 0.491 0.000 2.191 15 L HA -0.262 4.077 4.340 -0.001 0.000 0.212 15 L C 1.946 179.185 176.870 0.615 0.000 1.103 15 L CA 1.281 56.444 54.840 0.537 0.000 0.769 15 L CB -0.687 41.686 42.059 0.523 0.000 0.908 15 L HN 0.681 nan 8.230 nan 0.000 0.438 16 N N -0.708 118.333 118.700 0.569 0.000 2.272 16 N HA -0.197 4.543 4.740 -0.001 0.000 0.185 16 N C 1.192 176.964 175.510 0.435 0.000 1.014 16 N CA 1.519 54.844 53.050 0.457 0.000 0.870 16 N CB -0.752 37.959 38.487 0.372 0.000 0.975 16 N HN 0.222 nan 8.380 nan 0.000 0.433 17 C N -0.746 118.783 119.300 0.381 0.000 2.881 17 C HA 0.415 4.875 4.460 -0.001 0.000 0.290 17 C C 1.767 177.007 174.990 0.417 0.000 1.362 17 C CA -0.857 58.397 59.018 0.393 0.000 1.757 17 C CB -1.643 26.191 27.740 0.157 0.000 2.265 17 C HN 0.424 nan 8.230 nan 0.000 0.600 18 L N 2.947 124.339 121.223 0.282 0.000 2.027 18 L HA 0.066 4.406 4.340 -0.001 0.000 0.206 18 L C -0.700 176.224 176.870 0.090 0.000 1.074 18 L CA 2.322 57.304 54.840 0.237 0.000 0.745 18 L CB -1.372 40.812 42.059 0.208 0.000 0.898 18 L HN 0.103 nan 8.230 nan 0.000 0.433 19 P HA -0.181 nan 4.420 nan 0.000 0.215 19 P C 1.915 179.219 177.300 0.006 0.000 1.153 19 P CA 1.166 64.074 63.100 -0.319 0.000 0.853 19 P CB -0.088 31.233 31.700 -0.633 0.000 0.788 20 L N -1.620 119.648 121.223 0.076 0.000 2.046 20 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 20 L C 2.340 179.378 176.870 0.280 0.000 1.077 20 L CA 1.820 56.787 54.840 0.212 0.000 0.747 20 L CB -1.602 40.714 42.059 0.429 0.000 0.896 20 L HN -0.079 nan 8.230 nan 0.000 0.432 21 Y N -0.689 119.761 120.300 0.251 0.000 2.128 21 Y HA -0.324 4.226 4.550 -0.001 0.000 0.284 21 Y C 2.441 178.379 175.900 0.064 0.000 1.154 21 Y CA 2.322 60.453 58.100 0.053 0.000 1.149 21 Y CB -0.752 37.712 38.460 0.006 0.000 0.976 21 Y HN 0.491 nan 8.280 nan 0.000 0.505 22 W N 1.087 122.385 121.300 -0.004 0.000 2.338 22 W HA -0.190 4.470 4.660 0.000 0.000 0.304 22 W C 2.049 178.470 176.519 -0.162 0.000 1.212 22 W CA 2.043 59.334 57.345 -0.089 0.000 1.264 22 W CB -1.005 28.431 29.460 -0.039 0.000 1.142 22 W HN 0.232 nan 8.180 nan 0.000 0.512 23 G N 1.376 110.209 108.800 0.055 0.000 2.418 23 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.217 23 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.217 23 G C 1.767 176.517 174.900 -0.251 0.000 1.158 23 G CA 1.155 46.204 45.100 -0.086 0.000 0.771 23 G HN 0.299 nan 8.290 nan 0.000 0.545 24 L N 0.555 121.611 121.223 -0.278 0.000 2.131 24 L HA -0.046 4.293 4.340 -0.001 0.000 0.210 24 L C 3.342 179.912 176.870 -0.500 0.000 1.092 24 L CA 0.958 55.552 54.840 -0.410 0.000 0.759 24 L CB -0.303 41.510 42.059 -0.411 0.000 0.903 24 L HN 0.326 nan 8.230 nan 0.000 0.435 25 A N -0.165 122.311 122.820 -0.573 0.000 1.855 25 A HA -0.124 4.195 4.320 -0.001 0.000 0.213 25 A C 2.395 179.687 177.584 -0.488 0.000 1.195 25 A CA 0.905 52.608 52.037 -0.556 0.000 0.610 25 A CB -0.379 18.262 19.000 -0.598 0.000 0.837 25 A HN 0.224 nan 8.150 nan 0.000 0.444 26 R N -0.253 119.898 120.500 -0.582 0.000 2.105 26 R HA -0.123 4.217 4.340 -0.001 0.000 0.239 26 R C 2.297 178.391 176.300 -0.342 0.000 1.135 26 R CA 1.964 57.751 56.100 -0.522 0.000 0.967 26 R CB -0.842 29.069 30.300 -0.649 0.000 0.861 26 R HN 0.759 nan 8.270 nan 0.000 0.442 27 T N -3.342 111.024 114.554 -0.314 0.000 3.055 27 T HA 0.092 4.441 4.350 -0.001 0.000 0.265 27 T C 1.483 176.030 174.700 -0.255 0.000 1.111 27 T CA 0.899 62.850 62.100 -0.248 0.000 1.118 27 T CB 0.285 69.013 68.868 -0.233 0.000 0.909 27 T HN 0.439 nan 8.240 nan 0.000 0.501 28 G N 0.444 109.063 108.800 -0.301 0.000 2.176 28 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.253 28 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.253 28 G C 0.914 175.611 174.900 -0.339 0.000 0.979 28 G CA 0.529 45.460 45.100 -0.281 0.000 0.641 28 G HN 0.504 nan 8.290 nan 0.000 0.530 29 T N 1.091 115.389 114.554 -0.427 0.000 2.803 29 T HA -0.044 4.305 4.350 -0.001 0.000 0.269 29 T C 2.514 176.702 174.700 -0.854 0.000 1.052 29 T CA 1.350 63.073 62.100 -0.628 0.000 1.136 29 T CB -0.153 68.294 68.868 -0.702 0.000 0.864 29 T HN 0.410 nan 8.240 nan 0.000 0.467 30 L N 0.195 121.039 121.223 -0.632 0.000 2.081 30 L HA -0.120 4.219 4.340 -0.001 0.000 0.212 30 L C 1.950 178.640 176.870 -0.299 0.000 1.080 30 L CA 0.958 55.515 54.840 -0.471 0.000 0.754 30 L CB -0.528 41.324 42.059 -0.346 0.000 0.893 30 L HN 0.275 nan 8.230 nan 0.000 0.433 31 L N -0.897 120.168 121.223 -0.264 0.000 2.622 31 L HA -0.117 4.222 4.340 -0.001 0.000 0.233 31 L C 1.469 178.276 176.870 -0.105 0.000 1.156 31 L CA 1.240 55.992 54.840 -0.146 0.000 0.866 31 L CB -0.512 41.470 42.059 -0.128 0.000 0.980 31 L HN 0.164 nan 8.230 nan 0.000 0.448 32 D N -1.534 118.758 120.400 -0.179 0.000 2.369 32 D HA 0.108 4.748 4.640 -0.001 0.000 0.211 32 D C 0.125 176.581 176.300 0.260 0.000 1.077 32 D CA 0.297 54.282 54.000 -0.025 0.000 0.842 32 D CB 0.572 41.322 40.800 -0.085 0.000 0.947 32 D HN 0.050 nan 8.370 nan 0.000 0.509 33 F N 0.843 120.784 119.950 -0.014 0.000 2.507 33 F HA 0.341 4.867 4.527 -0.001 0.000 0.327 33 F C 0.745 176.555 175.800 0.017 0.000 1.068 33 F CA -1.939 56.068 58.000 0.012 0.000 0.965 33 F CB 1.157 40.160 39.000 0.004 0.000 1.192 33 F HN -0.300 nan 8.300 nan 0.000 0.476 34 E N 2.647 122.977 120.200 0.215 0.000 2.267 34 E HA 0.371 4.721 4.350 -0.001 0.000 0.241 34 E C -1.491 175.172 176.600 0.104 0.000 0.950 34 E CA -0.463 56.008 56.400 0.118 0.000 0.776 34 E CB 0.645 30.386 29.700 0.067 0.000 1.207 34 E HN 0.564 nan 8.360 nan 0.000 0.436 35 L N 3.009 124.322 121.223 0.150 0.000 2.375 35 L HA 0.400 4.740 4.340 -0.001 0.000 0.271 35 L C -0.577 176.352 176.870 0.099 0.000 1.107 35 L CA 0.278 55.209 54.840 0.151 0.000 0.806 35 L CB 1.712 43.915 42.059 0.240 0.000 1.146 35 L HN 0.319 nan 8.230 nan 0.000 0.447 36 T N 4.191 118.798 114.554 0.089 0.000 2.840 36 T HA 0.394 4.744 4.350 -0.001 0.000 0.287 36 T C -0.721 174.018 174.700 0.065 0.000 0.991 36 T CA -0.717 61.413 62.100 0.050 0.000 0.964 36 T CB 0.979 69.856 68.868 0.014 0.000 0.954 36 T HN 0.434 nan 8.240 nan 0.000 0.438 37 K N 2.800 123.222 120.400 0.037 0.000 2.185 37 K HA 0.656 4.976 4.320 -0.001 0.000 0.269 37 K C -0.646 175.930 176.600 -0.040 0.000 0.987 37 K CA -0.781 55.521 56.287 0.025 0.000 0.865 37 K CB 1.190 33.686 32.500 -0.007 0.000 1.090 37 K HN 0.531 nan 8.250 nan 0.000 0.450 38 D N -0.039 120.304 120.400 -0.095 0.000 2.792 38 D HA 0.105 4.745 4.640 -0.001 0.000 0.335 38 D C -1.144 174.990 176.300 -0.276 0.000 1.353 38 D CA -0.301 53.613 54.000 -0.144 0.000 0.839 38 D CB 1.442 42.181 40.800 -0.102 0.000 1.396 38 D HN 0.528 nan 8.370 nan 0.000 0.479 39 T N -0.809 113.574 114.554 -0.285 0.000 2.904 39 T HA 0.395 4.744 4.350 -0.001 0.000 0.290 39 T C -1.554 172.989 174.700 -0.263 0.000 1.018 39 T CA -0.965 60.885 62.100 -0.417 0.000 1.075 39 T CB 1.463 70.201 68.868 -0.217 0.000 0.986 39 T HN 0.182 nan 8.240 nan 0.000 0.523 40 P HA -0.250 nan 4.420 nan 0.000 0.216 40 P C 1.062 178.296 177.300 -0.109 0.000 1.154 40 P CA 1.792 64.796 63.100 -0.160 0.000 0.865 40 P CB 0.119 31.764 31.700 -0.092 0.000 0.789 41 E N 0.670 120.835 120.200 -0.059 0.000 2.208 41 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 41 E C 1.904 178.472 176.600 -0.054 0.000 0.988 41 E CA 1.129 57.503 56.400 -0.043 0.000 0.828 41 E CB -0.837 28.857 29.700 -0.011 0.000 0.763 41 E HN 0.290 nan 8.360 nan 0.000 0.478 42 K N 0.460 120.822 120.400 -0.064 0.000 2.137 42 K HA 0.124 4.443 4.320 -0.001 0.000 0.202 42 K C 2.137 178.690 176.600 -0.078 0.000 1.052 42 K CA 0.775 57.026 56.287 -0.060 0.000 0.961 42 K CB -0.138 32.329 32.500 -0.056 0.000 0.741 42 K HN 0.116 nan 8.250 nan 0.000 0.452 43 L N 1.046 122.206 121.223 -0.105 0.000 2.042 43 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 43 L C 2.362 179.157 176.870 -0.126 0.000 1.076 43 L CA 1.149 55.916 54.840 -0.122 0.000 0.749 43 L CB -0.409 41.553 42.059 -0.162 0.000 0.893 43 L HN 0.121 nan 8.230 nan 0.000 0.432 44 S N -0.512 115.114 115.700 -0.124 0.000 2.356 44 S HA -0.192 4.277 4.470 -0.001 0.000 0.223 44 S C 1.798 176.346 174.600 -0.086 0.000 1.032 44 S CA 1.230 59.362 58.200 -0.113 0.000 1.005 44 S CB -0.197 62.946 63.200 -0.095 0.000 0.867 44 S HN 0.430 nan 8.310 nan 0.000 0.449 45 E N 1.197 121.356 120.200 -0.069 0.000 2.049 45 E HA -0.234 4.115 4.350 -0.001 0.000 0.198 45 E C 2.406 178.972 176.600 -0.057 0.000 1.007 45 E CA 1.310 57.678 56.400 -0.054 0.000 0.809 45 E CB -0.234 29.441 29.700 -0.041 0.000 0.749 45 E HN 0.523 nan 8.360 nan 0.000 0.450 46 Q N 0.234 119.997 119.800 -0.062 0.000 2.077 46 Q HA -0.226 4.113 4.340 -0.001 0.000 0.206 46 Q C 2.337 178.296 176.000 -0.068 0.000 0.989 46 Q CA 1.330 57.097 55.803 -0.060 0.000 0.853 46 Q CB -0.190 28.510 28.738 -0.062 0.000 0.907 46 Q HN 0.190 nan 8.270 nan 0.000 0.418 47 L N -0.157 121.015 121.223 -0.086 0.000 2.017 47 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 47 L C 2.136 178.960 176.870 -0.077 0.000 1.073 47 L CA 1.369 56.153 54.840 -0.093 0.000 0.745 47 L CB -0.408 41.581 42.059 -0.117 0.000 0.894 47 L HN 0.011 nan 8.230 nan 0.000 0.432 48 V N 0.880 120.749 119.914 -0.076 0.000 2.392 48 V HA -0.273 3.846 4.120 -0.001 0.000 0.249 48 V C 2.532 178.595 176.094 -0.052 0.000 1.059 48 V CA 2.183 64.441 62.300 -0.070 0.000 1.051 48 V CB -1.031 30.749 31.823 -0.071 0.000 0.658 48 V HN 0.642 nan 8.190 nan 0.000 0.455 49 R N 0.580 121.053 120.500 -0.045 0.000 2.310 49 R HA 0.297 4.636 4.340 -0.001 0.000 0.202 49 R C 1.436 177.719 176.300 -0.028 0.000 0.933 49 R CA 0.850 56.930 56.100 -0.033 0.000 1.054 49 R CB 0.016 30.298 30.300 -0.029 0.000 0.985 49 R HN 0.440 nan 8.270 nan 0.000 0.489 50 G N 1.234 110.014 108.800 -0.035 0.000 2.157 50 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.239 50 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.239 50 G C 0.084 174.963 174.900 -0.034 0.000 0.982 50 G CA 0.245 45.328 45.100 -0.028 0.000 0.650 50 G HN 0.427 nan 8.290 nan 0.000 0.527 51 D N 0.020 120.395 120.400 -0.042 0.000 2.349 51 D HA 0.233 4.872 4.640 -0.001 0.000 0.224 51 D C 1.193 177.458 176.300 -0.059 0.000 1.029 51 D CA 0.677 54.653 54.000 -0.041 0.000 0.879 51 D CB 0.604 41.383 40.800 -0.035 0.000 0.906 51 D HN 0.480 nan 8.370 nan 0.000 0.528 52 L N 0.074 121.248 121.223 -0.083 0.000 2.393 52 L HA 0.270 4.609 4.340 -0.001 0.000 0.260 52 L C 0.462 177.229 176.870 -0.173 0.000 1.002 52 L CA -0.722 54.046 54.840 -0.120 0.000 0.818 52 L CB 2.829 44.820 42.059 -0.112 0.000 1.369 52 L HN -0.357 nan 8.230 nan 0.000 0.412 53 D N 1.017 121.246 120.400 -0.284 0.000 2.323 53 D HA 0.329 4.969 4.640 -0.001 0.000 0.218 53 D C 0.144 176.250 176.300 -0.323 0.000 0.973 53 D CA 1.128 54.844 54.000 -0.473 0.000 0.890 53 D CB 1.398 41.505 40.800 -1.155 0.000 1.011 53 D HN 0.213 nan 8.370 nan 0.000 0.499 54 I N -0.461 119.950 120.570 -0.264 0.000 2.802 54 I HA 0.566 4.735 4.170 -0.001 0.000 0.298 54 I C -0.063 175.946 176.117 -0.180 0.000 1.176 54 I CA -0.729 60.455 61.300 -0.194 0.000 1.025 54 I CB 2.825 40.767 38.000 -0.096 0.000 1.243 54 I HN -0.036 nan 8.210 nan 0.000 0.424 55 G N 4.177 112.831 108.800 -0.245 0.000 2.328 55 G HA2 0.368 4.327 3.960 -0.001 0.000 0.295 55 G HA3 0.368 4.327 3.960 -0.001 0.000 0.295 55 G C -3.404 171.171 174.900 -0.542 0.000 1.413 55 G CA -0.686 44.269 45.100 -0.243 0.000 0.817 55 G HN 0.296 nan 8.290 nan 0.000 0.546 56 P HA 0.474 nan 4.420 nan 0.000 0.276 56 P C -0.610 176.315 177.300 -0.625 0.000 1.230 56 P CA -0.203 62.197 63.100 -1.166 0.000 0.776 56 P CB 1.799 32.712 31.700 -1.311 0.000 0.888 57 V N 2.591 122.183 119.914 -0.536 0.000 2.483 57 V HA 0.211 4.331 4.120 -0.001 0.000 0.297 57 V C 0.853 176.795 176.094 -0.254 0.000 1.027 57 V CA -0.661 61.469 62.300 -0.284 0.000 0.855 57 V CB 1.444 33.209 31.823 -0.095 0.000 0.995 57 V HN 0.630 nan 8.190 nan 0.000 0.424 58 T N 4.053 118.499 114.554 -0.179 0.000 2.933 58 T HA 0.041 4.390 4.350 -0.001 0.000 0.306 58 T C 1.138 175.790 174.700 -0.079 0.000 1.045 58 T CA 0.142 62.171 62.100 -0.118 0.000 1.143 58 T CB 0.210 69.050 68.868 -0.047 0.000 1.003 58 T HN 0.590 nan 8.240 nan 0.000 0.540 59 L N 6.643 127.800 121.223 -0.110 0.000 2.010 59 L HA -0.117 4.223 4.340 -0.001 0.000 0.219 59 L C 2.601 179.477 176.870 0.010 0.000 1.077 59 L CA 1.992 56.770 54.840 -0.102 0.000 0.773 59 L CB -0.921 41.011 42.059 -0.212 0.000 0.892 59 L HN 0.702 nan 8.230 nan 0.000 0.436 60 V N -0.347 119.615 119.914 0.081 0.000 2.332 60 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 60 V C 2.616 178.732 176.094 0.037 0.000 1.055 60 V CA 1.981 64.362 62.300 0.135 0.000 1.038 60 V CB -0.721 31.244 31.823 0.237 0.000 0.651 60 V HN 0.491 nan 8.190 nan 0.000 0.450 61 E N -0.799 119.417 120.200 0.027 0.000 2.152 61 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 61 E C 1.919 178.484 176.600 -0.057 0.000 0.983 61 E CA 1.024 57.417 56.400 -0.011 0.000 0.818 61 E CB -0.296 29.392 29.700 -0.020 0.000 0.758 61 E HN 0.673 nan 8.360 nan 0.000 0.467 62 F N 1.384 121.233 119.950 -0.169 0.000 2.084 62 F HA -0.130 4.397 4.527 -0.001 0.000 0.296 62 F C 2.141 177.804 175.800 -0.227 0.000 1.111 62 F CA 1.119 59.005 58.000 -0.190 0.000 1.224 62 F CB -0.236 38.637 39.000 -0.211 0.000 0.991 62 F HN -0.097 nan 8.300 nan 0.000 0.471 63 L N 0.365 121.498 121.223 -0.150 0.000 2.042 63 L HA -0.272 4.067 4.340 -0.001 0.000 0.210 63 L C 2.344 178.895 176.870 -0.533 0.000 1.076 63 L CA 1.734 56.274 54.840 -0.501 0.000 0.749 63 L CB -0.773 40.617 42.059 -1.116 0.000 0.893 63 L HN 0.140 nan 8.230 nan 0.000 0.432 64 K N -0.235 119.964 120.400 -0.334 0.000 2.211 64 K HA -0.066 4.253 4.320 -0.001 0.000 0.203 64 K C 0.945 177.473 176.600 -0.120 0.000 1.050 64 K CA 0.806 57.053 56.287 -0.065 0.000 0.945 64 K CB -0.032 32.500 32.500 0.052 0.000 0.732 64 K HN 0.358 nan 8.250 nan 0.000 0.451 65 N N 0.039 118.593 118.700 -0.244 0.000 2.282 65 N HA 0.131 4.871 4.740 -0.001 0.000 0.240 65 N C 0.630 175.893 175.510 -0.411 0.000 1.182 65 N CA 0.072 52.964 53.050 -0.264 0.000 0.874 65 N CB 1.164 39.505 38.487 -0.242 0.000 1.126 65 N HN 0.071 nan 8.380 nan 0.000 0.516 66 A N 0.826 123.375 122.820 -0.451 0.000 2.032 66 A HA -0.179 4.140 4.320 -0.001 0.000 0.221 66 A C 1.760 179.177 177.584 -0.279 0.000 1.165 66 A CA 1.352 53.092 52.037 -0.496 0.000 0.645 66 A CB -0.080 18.751 19.000 -0.283 0.000 0.807 66 A HN 0.115 nan 8.150 nan 0.000 0.453 67 D N -0.068 120.226 120.400 -0.178 0.000 2.269 67 D HA -0.070 4.569 4.640 -0.001 0.000 0.208 67 D C 0.410 176.651 176.300 -0.098 0.000 0.963 67 D CA 1.044 54.983 54.000 -0.102 0.000 0.864 67 D CB -0.126 40.635 40.800 -0.066 0.000 0.936 67 D HN 0.467 nan 8.370 nan 0.000 0.505 68 D N -0.263 120.054 120.400 -0.138 0.000 2.395 68 D HA 0.150 4.789 4.640 -0.001 0.000 0.213 68 D C 0.464 176.696 176.300 -0.112 0.000 1.110 68 D CA 0.040 53.979 54.000 -0.102 0.000 0.835 68 D CB 1.370 42.115 40.800 -0.091 0.000 0.965 68 D HN 0.179 nan 8.370 nan 0.000 0.505 69 L N 0.311 121.423 121.223 -0.185 0.000 2.370 69 L HA 0.523 4.862 4.340 -0.001 0.000 0.266 69 L C -0.676 176.204 176.870 0.017 0.000 1.002 69 L CA -1.069 53.689 54.840 -0.137 0.000 0.818 69 L CB 3.093 44.938 42.059 -0.357 0.000 1.325 69 L HN -0.372 nan 8.230 nan 0.000 0.418 70 V N 1.605 121.618 119.914 0.166 0.000 2.407 70 V HA 0.580 4.700 4.120 -0.001 0.000 0.291 70 V C 0.247 176.539 176.094 0.329 0.000 1.018 70 V CA -0.642 61.801 62.300 0.240 0.000 0.842 70 V CB 1.563 33.498 31.823 0.186 0.000 0.996 70 V HN 0.849 nan 8.190 nan 0.000 0.426 71 A N 4.842 127.873 122.820 0.351 0.000 2.388 71 A HA 0.718 5.037 4.320 -0.001 0.000 0.257 71 A C -0.523 177.238 177.584 0.295 0.000 1.095 71 A CA -0.153 51.996 52.037 0.186 0.000 0.791 71 A CB 0.101 19.086 19.000 -0.026 0.000 1.029 71 A HN 0.553 nan 8.150 nan 0.000 0.489 72 F N 3.417 123.328 119.950 -0.065 0.000 2.445 72 F HA 0.340 4.867 4.527 -0.001 0.000 0.359 72 F C -1.609 174.198 175.800 0.011 0.000 1.101 72 F CA -2.534 55.349 58.000 -0.194 0.000 1.177 72 F CB 0.846 39.754 39.000 -0.155 0.000 1.110 72 F HN 0.351 nan 8.300 nan 0.000 0.522 73 P HA 0.118 nan 4.420 nan 0.000 0.277 73 P C -0.301 177.227 177.300 0.380 0.000 1.240 73 P CA -0.017 63.251 63.100 0.279 0.000 0.798 73 P CB 1.085 32.862 31.700 0.128 0.000 0.979 74 D N -1.094 119.511 120.400 0.341 0.000 3.077 74 D HA -0.181 4.458 4.640 -0.001 0.000 0.212 74 D C 0.139 176.604 176.300 0.274 0.000 1.125 74 D CA 1.063 55.226 54.000 0.270 0.000 0.970 74 D CB -1.306 39.606 40.800 0.186 0.000 1.110 74 D HN 0.479 nan 8.370 nan 0.000 0.419 75 I N -0.742 120.014 120.570 0.310 0.000 2.722 75 I HA 0.603 4.772 4.170 -0.001 0.000 0.292 75 I C -1.522 174.663 176.117 0.112 0.000 1.267 75 I CA -0.293 61.109 61.300 0.170 0.000 1.036 75 I CB 1.803 39.801 38.000 -0.004 0.000 1.281 75 I HN 0.035 nan 8.210 nan 0.000 0.423 76 A N 5.078 127.944 122.820 0.078 0.000 2.515 76 A HA 0.656 4.975 4.320 -0.001 0.000 0.292 76 A C -2.087 175.359 177.584 -0.230 0.000 1.065 76 A CA -0.540 51.475 52.037 -0.037 0.000 0.641 76 A CB 1.367 20.123 19.000 -0.406 0.000 1.306 76 A HN 0.388 nan 8.150 nan 0.000 0.441 77 V N 1.390 121.116 119.914 -0.314 0.000 2.311 77 V HA 0.696 4.816 4.120 -0.001 0.000 0.275 77 V C 0.730 176.765 176.094 -0.098 0.000 1.022 77 V CA 0.749 62.780 62.300 -0.448 0.000 0.830 77 V CB 0.407 32.023 31.823 -0.344 0.000 1.012 77 V HN 1.635 nan 8.190 nan 0.000 0.452 78 G N 2.915 111.714 108.800 -0.002 0.000 2.871 78 G HA2 0.779 4.738 3.960 -0.001 0.000 0.282 78 G HA3 0.779 4.738 3.960 -0.001 0.000 0.282 78 G C -0.782 174.290 174.900 0.288 0.000 1.212 78 G CA 0.088 45.320 45.100 0.220 0.000 0.812 78 G HN 1.109 nan 8.290 nan 0.000 0.547 79 C N -2.313 117.157 119.300 0.283 0.000 3.259 79 C HA 0.813 5.273 4.460 -0.001 0.000 0.344 79 C C -2.054 173.078 174.990 0.236 0.000 1.401 79 C CA -0.739 58.442 59.018 0.272 0.000 1.219 79 C CB 1.591 29.537 27.740 0.344 0.000 1.521 79 C HN 0.763 nan 8.230 nan 0.000 0.455 80 D N -0.154 120.373 120.400 0.211 0.000 2.586 80 D HA 0.536 5.175 4.640 -0.001 0.000 0.254 80 D C 0.383 176.789 176.300 0.176 0.000 1.248 80 D CA 1.639 55.753 54.000 0.190 0.000 0.843 80 D CB 0.702 41.590 40.800 0.148 0.000 1.332 80 D HN 2.032 nan 8.370 nan 0.000 0.523 81 G N 2.558 111.480 108.800 0.204 0.000 2.358 81 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.198 81 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.198 81 G C -2.678 172.335 174.900 0.187 0.000 1.220 81 G CA -0.504 44.700 45.100 0.175 0.000 1.187 81 G HN 0.285 nan 8.290 nan 0.000 0.544 82 P HA 0.366 nan 4.420 nan 0.000 0.271 82 P C 0.511 177.907 177.300 0.159 0.000 1.216 82 P CA 0.484 63.670 63.100 0.144 0.000 0.776 82 P CB 1.888 33.652 31.700 0.107 0.000 0.881 83 V N 3.925 123.932 119.914 0.154 0.000 3.621 83 V HA 0.048 4.168 4.120 -0.001 0.000 0.263 83 V C 1.741 177.918 176.094 0.138 0.000 1.272 83 V CA 0.696 63.083 62.300 0.145 0.000 1.080 83 V CB -0.949 30.929 31.823 0.092 0.000 0.816 83 V HN 0.591 nan 8.190 nan 0.000 0.451 84 M N 0.089 119.741 119.600 0.085 0.000 2.845 84 M HA -0.255 4.224 4.480 -0.001 0.000 0.161 84 M C 1.181 177.428 176.300 -0.088 0.000 0.677 84 M CA 1.974 57.291 55.300 0.028 0.000 0.616 84 M CB -1.891 30.777 32.600 0.113 0.000 2.246 84 M HN 0.649 nan 8.290 nan 0.000 0.267 85 S N -1.701 113.966 115.700 -0.056 0.000 2.602 85 S HA 0.449 4.918 4.470 -0.001 0.000 0.240 85 S C -0.064 174.397 174.600 -0.232 0.000 0.992 85 S CA -0.544 57.549 58.200 -0.180 0.000 0.971 85 S CB 0.465 63.600 63.200 -0.107 0.000 0.855 85 S HN 0.478 nan 8.310 nan 0.000 0.481 86 C N 2.377 121.541 119.300 -0.227 0.000 2.654 86 C HA 0.775 5.234 4.460 -0.001 0.000 0.315 86 C C 0.050 174.971 174.990 -0.116 0.000 1.054 86 C CA -0.896 57.974 59.018 -0.247 0.000 1.419 86 C CB -0.060 27.394 27.740 -0.477 0.000 1.889 86 C HN 0.561 nan 8.230 nan 0.000 0.447 87 V N 0.612 120.473 119.914 -0.088 0.000 3.141 87 V HA 0.746 4.865 4.120 -0.001 0.000 0.312 87 V C -0.798 175.289 176.094 -0.013 0.000 1.157 87 V CA -0.928 61.351 62.300 -0.035 0.000 1.041 87 V CB 2.185 33.975 31.823 -0.055 0.000 1.071 87 V HN 0.545 nan 8.190 nan 0.000 0.441 88 I N 1.851 122.440 120.570 0.032 0.000 2.420 88 I HA 0.450 4.619 4.170 -0.001 0.000 0.282 88 I C -0.661 175.470 176.117 0.024 0.000 1.019 88 I CA -0.774 60.557 61.300 0.051 0.000 1.130 88 I CB 1.751 39.819 38.000 0.114 0.000 1.262 88 I HN 0.425 nan 8.210 nan 0.000 0.454 89 V N 4.963 124.864 119.914 -0.021 0.000 2.465 89 V HA 0.427 4.546 4.120 -0.001 0.000 0.279 89 V C 0.226 176.300 176.094 -0.032 0.000 1.045 89 V CA -0.026 62.240 62.300 -0.056 0.000 0.938 89 V CB 1.454 33.243 31.823 -0.057 0.000 0.986 89 V HN 0.776 nan 8.190 nan 0.000 0.467 90 S N 2.416 118.086 115.700 -0.049 0.000 2.546 90 S HA 0.379 4.849 4.470 -0.001 0.000 0.274 90 S C 0.288 174.866 174.600 -0.036 0.000 1.121 90 S CA -0.654 57.533 58.200 -0.022 0.000 0.887 90 S CB 2.139 65.351 63.200 0.021 0.000 1.094 90 S HN 0.838 nan 8.310 nan 0.000 0.474 91 Q N 1.660 121.445 119.800 -0.025 0.000 2.319 91 Q HA 0.296 4.636 4.340 -0.001 0.000 0.202 91 Q C 0.443 176.431 176.000 -0.020 0.000 0.896 91 Q CA -0.001 55.787 55.803 -0.025 0.000 0.942 91 Q CB 0.066 28.792 28.738 -0.019 0.000 1.083 91 Q HN 0.489 nan 8.270 nan 0.000 0.510 92 V N -3.237 116.667 119.914 -0.017 0.000 3.114 92 V HA 0.634 4.754 4.120 -0.001 0.000 0.308 92 V C -3.102 172.983 176.094 -0.015 0.000 1.168 92 V CA -2.958 59.331 62.300 -0.018 0.000 1.015 92 V CB 1.791 33.600 31.823 -0.024 0.000 1.050 92 V HN -0.182 nan 8.190 nan 0.000 0.433 93 P HA 0.259 nan 4.420 nan 0.000 0.265 93 P C 1.147 178.376 177.300 -0.119 0.000 1.193 93 P CA 0.128 63.203 63.100 -0.042 0.000 0.765 93 P CB 0.586 32.264 31.700 -0.036 0.000 0.823 94 L N 2.582 123.655 121.223 -0.250 0.000 1.997 94 L HA -0.281 4.059 4.340 -0.001 0.000 0.216 94 L C 1.966 178.641 176.870 -0.326 0.000 1.074 94 L CA 2.044 56.621 54.840 -0.439 0.000 0.763 94 L CB -0.874 40.552 42.059 -1.055 0.000 0.890 94 L HN 0.544 nan 8.230 nan 0.000 0.434 95 D N 0.218 120.462 120.400 -0.261 0.000 2.315 95 D HA -0.223 4.416 4.640 -0.001 0.000 0.211 95 D C 1.965 178.233 176.300 -0.054 0.000 0.977 95 D CA 1.576 55.531 54.000 -0.075 0.000 0.894 95 D CB -0.220 40.588 40.800 0.014 0.000 0.910 95 D HN 0.420 nan 8.370 nan 0.000 0.490 96 R N 0.635 121.092 120.500 -0.073 0.000 2.334 96 R HA 0.330 4.669 4.340 -0.001 0.000 0.216 96 R C 2.011 178.277 176.300 -0.058 0.000 0.905 96 R CA -0.036 56.033 56.100 -0.050 0.000 1.064 96 R CB -1.154 29.121 30.300 -0.041 0.000 1.046 96 R HN 0.274 nan 8.270 nan 0.000 0.508 97 L N 1.198 122.373 121.223 -0.080 0.000 2.862 97 L HA 0.075 4.414 4.340 -0.001 0.000 0.240 97 L C 0.952 177.768 176.870 -0.089 0.000 1.283 97 L CA -0.246 54.542 54.840 -0.087 0.000 1.117 97 L CB -0.051 41.944 42.059 -0.108 0.000 1.444 97 L HN 0.412 nan 8.230 nan 0.000 0.456 98 D N 1.808 122.170 120.400 -0.063 0.000 2.062 98 D HA -0.168 4.472 4.640 -0.001 0.000 0.249 98 D C 1.603 177.857 176.300 -0.077 0.000 1.114 98 D CA 1.808 55.775 54.000 -0.055 0.000 0.990 98 D CB 0.228 41.008 40.800 -0.033 0.000 1.442 98 D HN 0.332 nan 8.370 nan 0.000 0.533 99 G N -0.081 108.683 108.800 -0.059 0.000 3.379 99 G HA2 0.414 4.373 3.960 -0.001 0.000 0.253 99 G HA3 0.414 4.373 3.960 -0.001 0.000 0.253 99 G C 0.208 175.067 174.900 -0.067 0.000 1.262 99 G CA 0.433 45.495 45.100 -0.063 0.000 0.959 99 G HN 0.469 nan 8.290 nan 0.000 0.524 100 A N 0.472 123.241 122.820 -0.084 0.000 2.332 100 A HA 0.640 4.960 4.320 -0.001 0.000 0.258 100 A C 0.480 178.016 177.584 -0.079 0.000 1.087 100 A CA -0.544 51.452 52.037 -0.069 0.000 0.802 100 A CB 0.625 19.585 19.000 -0.067 0.000 1.042 100 A HN 0.225 nan 8.150 nan 0.000 0.489 101 R N 0.576 121.065 120.500 -0.018 0.000 2.267 101 R HA 0.391 4.731 4.340 -0.001 0.000 0.319 101 R C -1.139 175.176 176.300 0.026 0.000 1.067 101 R CA -0.114 56.018 56.100 0.053 0.000 0.936 101 R CB 0.559 30.941 30.300 0.137 0.000 1.006 101 R HN 0.381 nan 8.270 nan 0.000 0.452 102 V N 2.625 122.520 119.914 -0.033 0.000 2.483 102 V HA 0.422 4.541 4.120 -0.001 0.000 0.297 102 V C -0.040 175.922 176.094 -0.220 0.000 1.027 102 V CA -1.099 61.153 62.300 -0.080 0.000 0.855 102 V CB 1.810 33.573 31.823 -0.101 0.000 0.995 102 V HN 0.828 nan 8.190 nan 0.000 0.424 103 A N 6.479 129.072 122.820 -0.378 0.000 2.320 103 A HA 0.805 5.124 4.320 -0.001 0.000 0.287 103 A C -0.558 176.836 177.584 -0.316 0.000 1.181 103 A CA -0.306 51.288 52.037 -0.738 0.000 0.831 103 A CB 0.224 18.885 19.000 -0.565 0.000 1.102 103 A HN 0.821 nan 8.150 nan 0.000 0.513 104 L N 3.377 124.429 121.223 -0.285 0.000 2.276 104 L HA 0.435 4.775 4.340 -0.001 0.000 0.286 104 L C 1.080 177.897 176.870 -0.088 0.000 1.024 104 L CA -0.719 54.044 54.840 -0.129 0.000 0.826 104 L CB 1.385 43.380 42.059 -0.106 0.000 1.211 104 L HN 0.871 nan 8.230 nan 0.000 0.422 105 G N 1.141 109.905 108.800 -0.060 0.000 2.265 105 G HA2 0.042 4.002 3.960 -0.001 0.000 0.240 105 G HA3 0.042 4.002 3.960 -0.001 0.000 0.240 105 G C 1.054 175.952 174.900 -0.003 0.000 1.270 105 G CA 0.142 45.227 45.100 -0.025 0.000 0.901 105 G HN 0.832 nan 8.290 nan 0.000 0.507 106 S N 0.721 116.433 115.700 0.019 0.000 2.555 106 S HA -0.139 4.330 4.470 -0.001 0.000 0.230 106 S C 2.062 176.685 174.600 0.038 0.000 0.978 106 S CA 1.214 59.431 58.200 0.029 0.000 0.934 106 S CB -0.238 62.986 63.200 0.038 0.000 0.766 106 S HN 0.858 nan 8.310 nan 0.000 0.533 107 T N -1.241 113.348 114.554 0.058 0.000 3.088 107 T HA 0.186 4.536 4.350 -0.001 0.000 0.259 107 T C 0.750 175.494 174.700 0.074 0.000 1.122 107 T CA 0.330 62.483 62.100 0.087 0.000 1.095 107 T CB -0.175 68.810 68.868 0.195 0.000 0.930 107 T HN 0.325 nan 8.240 nan 0.000 0.508 108 S N -0.088 115.640 115.700 0.048 0.000 2.565 108 S HA 0.584 5.054 4.470 -0.001 0.000 0.290 108 S C 0.691 175.311 174.600 0.032 0.000 1.150 108 S CA -0.968 57.255 58.200 0.038 0.000 1.058 108 S CB 1.072 64.283 63.200 0.018 0.000 1.032 108 S HN 0.229 nan 8.310 nan 0.000 0.510 109 R N 2.034 122.562 120.500 0.046 0.000 2.573 109 R HA 0.170 4.509 4.340 -0.001 0.000 0.224 109 R C 1.433 177.794 176.300 0.101 0.000 0.904 109 R CA 0.496 56.630 56.100 0.057 0.000 0.995 109 R CB -0.763 29.565 30.300 0.046 0.000 1.430 109 R HN 0.631 nan 8.270 nan 0.000 0.631 110 T N 0.644 115.268 114.554 0.117 0.000 2.988 110 T HA 0.050 4.399 4.350 -0.001 0.000 0.240 110 T C 1.818 176.616 174.700 0.163 0.000 1.014 110 T CA 1.079 63.280 62.100 0.169 0.000 1.155 110 T CB 0.049 69.005 68.868 0.148 0.000 0.872 110 T HN 0.040 nan 8.240 nan 0.000 0.440 111 S N 1.865 117.664 115.700 0.165 0.000 2.370 111 S HA -0.142 4.328 4.470 -0.001 0.000 0.226 111 S C 2.461 177.092 174.600 0.052 0.000 1.033 111 S CA 1.543 59.814 58.200 0.118 0.000 1.011 111 S CB -0.626 62.601 63.200 0.045 0.000 0.852 111 S HN 0.524 nan 8.310 nan 0.000 0.457 112 V N 0.753 120.685 119.914 0.030 0.000 2.515 112 V HA -0.054 4.066 4.120 -0.001 0.000 0.250 112 V C 2.221 178.300 176.094 -0.024 0.000 1.058 112 V CA 1.863 64.146 62.300 -0.028 0.000 1.064 112 V CB -0.743 31.043 31.823 -0.062 0.000 0.675 112 V HN 0.207 nan 8.190 nan 0.000 0.461 113 R N 0.571 121.115 120.500 0.074 0.000 2.075 113 R HA -0.004 4.335 4.340 -0.001 0.000 0.232 113 R C 2.036 178.471 176.300 0.226 0.000 1.126 113 R CA 1.962 58.149 56.100 0.146 0.000 0.963 113 R CB -1.085 29.392 30.300 0.294 0.000 0.858 113 R HN 0.552 nan 8.270 nan 0.000 0.435 114 L N 0.305 121.678 121.223 0.251 0.000 2.017 114 L HA 0.002 4.341 4.340 -0.001 0.000 0.208 114 L C 2.098 179.055 176.870 0.145 0.000 1.073 114 L CA 2.307 57.273 54.840 0.210 0.000 0.745 114 L CB -1.101 40.847 42.059 -0.185 0.000 0.894 114 L HN 0.257 nan 8.230 nan 0.000 0.432 115 A N -1.027 121.837 122.820 0.074 0.000 1.883 115 A HA -0.302 4.018 4.320 -0.001 0.000 0.217 115 A C 2.184 179.823 177.584 0.090 0.000 1.186 115 A CA 2.083 54.163 52.037 0.072 0.000 0.624 115 A CB -0.698 18.326 19.000 0.040 0.000 0.822 115 A HN 0.688 nan 8.150 nan 0.000 0.444 116 Q N -0.772 119.041 119.800 0.022 0.000 2.170 116 Q HA -0.065 4.275 4.340 -0.001 0.000 0.203 116 Q C 2.143 178.209 176.000 0.109 0.000 0.976 116 Q CA 1.170 56.990 55.803 0.028 0.000 0.858 116 Q CB -0.279 28.356 28.738 -0.172 0.000 0.907 116 Q HN 0.717 nan 8.270 nan 0.000 0.433 117 L N 0.371 121.676 121.223 0.136 0.000 2.005 117 L HA -0.198 4.141 4.340 -0.001 0.000 0.207 117 L C 2.090 179.000 176.870 0.065 0.000 1.072 117 L CA 0.968 55.919 54.840 0.184 0.000 0.744 117 L CB -0.186 42.086 42.059 0.355 0.000 0.895 117 L HN 0.317 nan 8.230 nan 0.000 0.433 118 L N -0.526 120.715 121.223 0.031 0.000 2.012 118 L HA -0.271 4.069 4.340 -0.001 0.000 0.210 118 L C 2.688 179.517 176.870 -0.070 0.000 1.073 118 L CA 1.549 56.267 54.840 -0.204 0.000 0.748 118 L CB -1.424 40.641 42.059 0.010 0.000 0.891 118 L HN 0.313 nan 8.230 nan 0.000 0.431 119 L N -0.058 121.246 121.223 0.136 0.000 2.042 119 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 119 L C 2.816 179.765 176.870 0.133 0.000 1.076 119 L CA 2.164 57.131 54.840 0.212 0.000 0.749 119 L CB -0.905 41.270 42.059 0.195 0.000 0.893 119 L HN 0.442 nan 8.230 nan 0.000 0.432 120 S N -2.593 113.157 115.700 0.083 0.000 2.470 120 S HA 0.030 4.499 4.470 -0.001 0.000 0.222 120 S C 1.557 176.162 174.600 0.007 0.000 1.024 120 S CA 0.177 58.413 58.200 0.060 0.000 0.931 120 S CB -0.021 63.233 63.200 0.090 0.000 0.791 120 S HN 0.378 nan 8.310 nan 0.000 0.513 121 E N 0.541 120.704 120.200 -0.062 0.000 2.431 121 E HA 0.252 4.601 4.350 -0.001 0.000 0.200 121 E C 1.800 178.224 176.600 -0.293 0.000 0.995 121 E CA 0.098 56.463 56.400 -0.058 0.000 0.915 121 E CB 0.055 29.852 29.700 0.162 0.000 0.930 121 E HN 0.335 nan 8.360 nan 0.000 0.496 122 R N -0.663 119.450 120.500 -0.646 0.000 2.257 122 R HA 0.160 4.499 4.340 -0.001 0.000 0.195 122 R C 0.820 176.619 176.300 -0.834 0.000 0.921 122 R CA 0.386 55.889 56.100 -0.995 0.000 1.069 122 R CB 0.286 29.573 30.300 -1.689 0.000 1.115 122 R HN 0.067 nan 8.270 nan 0.000 0.571 123 F N -0.180 119.632 119.950 -0.230 0.000 2.706 123 F HA 0.376 4.902 4.527 -0.001 0.000 0.308 123 F C 0.939 176.685 175.800 -0.091 0.000 1.095 123 F CA 0.220 58.133 58.000 -0.145 0.000 1.244 123 F CB 0.302 39.214 39.000 -0.146 0.000 1.063 123 F HN 0.094 nan 8.300 nan 0.000 0.582 124 G N 1.931 110.761 108.800 0.050 0.000 2.220 124 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.248 124 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.248 124 G C 0.522 175.452 174.900 0.051 0.000 0.791 124 G CA 0.736 45.861 45.100 0.040 0.000 1.197 124 G HN 0.554 nan 8.290 nan 0.000 0.336 125 V N -2.727 117.216 119.914 0.047 0.000 3.177 125 V HA 0.814 4.933 4.120 -0.001 0.000 0.219 125 V C 1.277 177.368 176.094 -0.006 0.000 1.344 125 V CA 1.457 63.766 62.300 0.015 0.000 1.324 125 V CB -0.658 31.164 31.823 -0.002 0.000 1.165 125 V HN 2.611 nan 8.190 nan 0.000 0.510 126 Q N 0.109 119.910 119.800 0.002 0.000 2.418 126 Q HA -0.061 4.278 4.340 -0.001 0.000 0.340 126 Q C -2.398 173.535 176.000 -0.112 0.000 1.428 126 Q CA 0.889 56.684 55.803 -0.013 0.000 0.874 126 Q CB -3.362 25.381 28.738 0.009 0.000 1.094 126 Q HN 0.717 nan 8.270 nan 0.000 0.334 127 P HA 0.511 nan 4.420 nan 0.000 0.277 127 P C -0.421 176.600 177.300 -0.464 0.000 1.271 127 P CA -0.296 62.528 63.100 -0.460 0.000 0.795 127 P CB 0.665 31.901 31.700 -0.773 0.000 1.101 128 D N -0.263 119.939 120.400 -0.330 0.000 2.467 128 D HA 0.205 4.844 4.640 -0.001 0.000 0.220 128 D C -0.962 175.274 176.300 -0.106 0.000 1.103 128 D CA -0.299 53.617 54.000 -0.139 0.000 0.886 128 D CB -0.518 40.262 40.800 -0.033 0.000 1.025 128 D HN 0.177 nan 8.370 nan 0.000 0.514 129 Y N 2.790 123.129 120.300 0.065 0.000 2.304 129 Y HA 0.350 4.900 4.550 -0.001 0.000 0.327 129 Y C -0.124 175.852 175.900 0.127 0.000 1.209 129 Y CA -0.629 57.496 58.100 0.042 0.000 1.299 129 Y CB 0.830 39.297 38.460 0.011 0.000 1.249 129 Y HN 0.319 nan 8.280 nan 0.000 0.519 130 Y N -1.331 119.087 120.300 0.197 0.000 2.519 130 Y HA 0.579 5.128 4.550 -0.001 0.000 0.336 130 Y C -1.258 174.697 175.900 0.092 0.000 1.089 130 Y CA -1.489 56.676 58.100 0.109 0.000 1.025 130 Y CB 0.753 39.254 38.460 0.067 0.000 1.318 130 Y HN 0.449 nan 8.280 nan 0.000 0.452 131 T N 4.108 118.782 114.554 0.200 0.000 2.875 131 T HA 0.624 4.973 4.350 -0.001 0.000 0.284 131 T C -0.405 174.411 174.700 0.194 0.000 0.995 131 T CA -0.125 62.031 62.100 0.094 0.000 1.060 131 T CB 0.360 69.272 68.868 0.073 0.000 0.967 131 T HN 1.116 nan 8.240 nan 0.000 0.476 132 C N 2.197 121.563 119.300 0.109 0.000 3.311 132 C HA 0.764 5.223 4.460 -0.001 0.000 0.325 132 C C -3.187 171.850 174.990 0.077 0.000 1.352 132 C CA -2.508 56.599 59.018 0.148 0.000 1.308 132 C CB 0.692 28.599 27.740 0.278 0.000 1.619 132 C HN 0.512 nan 8.230 nan 0.000 0.469 133 P HA 0.272 nan 4.420 nan 0.000 0.269 133 P C -2.495 174.831 177.300 0.043 0.000 1.209 133 P CA -0.400 62.733 63.100 0.055 0.000 0.776 133 P CB 0.166 31.898 31.700 0.053 0.000 0.876 134 P HA 0.016 nan 4.420 nan 0.000 0.269 134 P C -0.494 176.815 177.300 0.015 0.000 1.252 134 P CA 0.633 63.742 63.100 0.014 0.000 0.780 134 P CB 1.025 32.730 31.700 0.009 0.000 0.829 135 D N 2.615 123.021 120.400 0.009 0.000 2.979 135 D HA 0.124 4.763 4.640 -0.001 0.000 0.184 135 D C 0.717 177.015 176.300 -0.003 0.000 1.417 135 D CA 0.120 54.126 54.000 0.009 0.000 1.527 135 D CB 0.623 41.436 40.800 0.022 0.000 1.199 135 D HN 0.252 nan 8.370 nan 0.000 0.198 136 L N -0.562 120.663 121.223 0.003 0.000 1.731 136 L HA -0.135 4.204 4.340 -0.001 0.000 0.498 136 L C 1.504 178.377 176.870 0.005 0.000 0.756 136 L CA 1.760 56.597 54.840 -0.004 0.000 2.961 136 L CB -1.482 40.567 42.059 -0.016 0.000 0.899 136 L HN 0.115 nan 8.230 nan 0.000 0.701 137 S N 0.782 116.485 115.700 0.004 0.000 2.370 137 S HA 0.012 4.481 4.470 -0.001 0.000 0.226 137 S C 1.628 176.239 174.600 0.019 0.000 1.033 137 S CA 1.723 59.927 58.200 0.007 0.000 1.011 137 S CB -0.268 62.933 63.200 0.003 0.000 0.852 137 S HN 0.413 nan 8.310 nan 0.000 0.457 138 L N 1.114 122.354 121.223 0.028 0.000 2.179 138 L HA 0.160 4.500 4.340 -0.001 0.000 0.208 138 L C 1.290 178.207 176.870 0.078 0.000 1.096 138 L CA 0.935 55.802 54.840 0.045 0.000 0.779 138 L CB -0.992 41.095 42.059 0.047 0.000 0.922 138 L HN 0.520 nan 8.230 nan 0.000 0.443 143 A N 0.212 123.113 122.820 0.134 0.000 2.566 143 A HA 0.507 4.826 4.320 -0.001 0.000 0.292 143 A C -0.524 177.090 177.584 0.050 0.000 1.112 143 A CA -0.477 51.634 52.037 0.124 0.000 0.707 143 A CB 1.265 20.372 19.000 0.179 0.000 1.302 143 A HN 0.535 nan 8.150 nan 0.000 0.409 144 D N 0.287 120.701 120.400 0.023 0.000 2.183 144 D HA 0.240 4.879 4.640 -0.001 0.000 0.203 144 D C 0.811 177.107 176.300 -0.008 0.000 0.969 144 D CA 1.929 55.929 54.000 -0.000 0.000 0.842 144 D CB 0.192 40.983 40.800 -0.015 0.000 0.957 144 D HN 0.746 nan 8.370 nan 0.000 0.484 145 A N -0.220 122.593 122.820 -0.011 0.000 2.498 145 A HA 0.753 5.073 4.320 -0.001 0.000 0.298 145 A C -1.425 176.146 177.584 -0.022 0.000 1.075 145 A CA -0.362 51.667 52.037 -0.014 0.000 0.714 145 A CB 2.201 21.193 19.000 -0.013 0.000 1.299 145 A HN 0.062 nan 8.150 nan 0.000 0.407 146 A N 0.520 123.327 122.820 -0.022 0.000 2.455 146 A HA 0.661 4.981 4.320 -0.001 0.000 0.300 146 A C -1.200 176.366 177.584 -0.029 0.000 1.040 146 A CA -0.415 51.597 52.037 -0.043 0.000 0.697 146 A CB 1.380 20.352 19.000 -0.047 0.000 1.265 146 A HN 1.336 nan 8.150 nan 0.000 0.407 147 V N 3.527 123.421 119.914 -0.034 0.000 2.383 147 V HA 0.483 4.602 4.120 -0.001 0.000 0.275 147 V C -0.104 175.959 176.094 -0.051 0.000 1.036 147 V CA -0.019 62.264 62.300 -0.028 0.000 0.889 147 V CB 0.639 32.451 31.823 -0.019 0.000 0.985 147 V HN 0.743 nan 8.190 nan 0.000 0.459 148 L N 6.029 127.214 121.223 -0.063 0.000 2.333 148 L HA 0.764 5.104 4.340 -0.001 0.000 0.263 148 L C -0.401 176.393 176.870 -0.128 0.000 1.014 148 L CA -0.771 54.016 54.840 -0.090 0.000 0.820 148 L CB 2.246 44.248 42.059 -0.095 0.000 1.352 148 L HN 0.674 nan 8.230 nan 0.000 0.421 149 I N -2.175 118.292 120.570 -0.171 0.000 3.279 149 I HA 0.962 5.131 4.170 -0.001 0.000 0.315 149 I C 0.373 176.228 176.117 -0.437 0.000 1.187 149 I CA -0.426 60.729 61.300 -0.241 0.000 0.953 149 I CB 1.925 39.828 38.000 -0.162 0.000 1.279 149 I HN 0.703 nan 8.210 nan 0.000 0.465 150 G N 2.197 110.669 108.800 -0.546 0.000 2.569 150 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.259 150 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.259 150 G C 0.056 174.569 174.900 -0.645 0.000 1.263 150 G CA 0.661 45.153 45.100 -1.013 0.000 0.928 150 G HN 0.855 nan 8.290 nan 0.000 0.572 151 D N 0.420 120.434 120.400 -0.643 0.000 2.178 151 D HA 0.115 4.754 4.640 -0.001 0.000 0.201 151 D C 2.707 178.928 176.300 -0.131 0.000 0.980 151 D CA 2.132 56.006 54.000 -0.211 0.000 0.842 151 D CB -0.670 40.147 40.800 0.028 0.000 0.948 151 D HN 0.842 nan 8.370 nan 0.000 0.472 152 A N 1.062 123.751 122.820 -0.218 0.000 1.898 152 A HA 0.007 4.326 4.320 -0.001 0.000 0.216 152 A C 2.324 179.833 177.584 -0.124 0.000 1.181 152 A CA 2.009 53.973 52.037 -0.121 0.000 0.620 152 A CB -0.701 18.225 19.000 -0.123 0.000 0.819 152 A HN 0.230 nan 8.150 nan 0.000 0.442 153 A N -0.494 122.206 122.820 -0.200 0.000 1.877 153 A HA -0.048 4.271 4.320 -0.001 0.000 0.216 153 A C 2.136 179.610 177.584 -0.182 0.000 1.186 153 A CA 1.733 53.663 52.037 -0.179 0.000 0.620 153 A CB -0.670 18.202 19.000 -0.212 0.000 0.822 153 A HN 0.658 nan 8.150 nan 0.000 0.443 154 L N -0.043 121.019 121.223 -0.269 0.000 2.083 154 L HA -0.138 4.202 4.340 -0.001 0.000 0.209 154 L C 2.486 179.269 176.870 -0.146 0.000 1.083 154 L CA 2.342 56.948 54.840 -0.391 0.000 0.752 154 L CB -0.533 41.045 42.059 -0.801 0.000 0.899 154 L HN 0.499 nan 8.230 nan 0.000 0.433 155 R N -0.548 120.015 120.500 0.106 0.000 2.070 155 R HA -0.153 4.187 4.340 -0.001 0.000 0.233 155 R C 2.147 178.493 176.300 0.076 0.000 1.137 155 R CA 1.469 57.728 56.100 0.266 0.000 0.945 155 R CB -0.458 29.928 30.300 0.143 0.000 0.845 155 R HN 0.455 nan 8.270 nan 0.000 0.430 156 A N 1.228 124.046 122.820 -0.003 0.000 1.877 156 A HA -0.240 4.079 4.320 -0.001 0.000 0.216 156 A C 1.946 179.505 177.584 -0.042 0.000 1.186 156 A CA 1.888 53.906 52.037 -0.032 0.000 0.620 156 A CB -0.867 18.101 19.000 -0.053 0.000 0.822 156 A HN 0.540 nan 8.150 nan 0.000 0.443 157 N N -0.885 117.777 118.700 -0.063 0.000 2.142 157 N HA -0.103 4.636 4.740 -0.001 0.000 0.186 157 N C 1.526 177.004 175.510 -0.053 0.000 1.023 157 N CA 1.988 54.994 53.050 -0.074 0.000 0.852 157 N CB -0.198 38.226 38.487 -0.104 0.000 0.998 157 N HN 0.322 nan 8.380 nan 0.000 0.424 158 M N -0.923 118.659 119.600 -0.030 0.000 2.510 158 M HA 0.237 4.717 4.480 -0.001 0.000 0.256 158 M C 1.166 177.493 176.300 0.045 0.000 1.132 158 M CA 0.541 55.844 55.300 0.006 0.000 1.105 158 M CB -0.009 32.596 32.600 0.008 0.000 1.375 158 M HN 0.219 nan 8.290 nan 0.000 0.477 159 I N -1.104 119.495 120.570 0.047 0.000 3.814 159 I HA 0.009 4.178 4.170 -0.001 0.000 0.264 159 I C 0.994 177.103 176.117 -0.012 0.000 1.145 159 I CA 0.069 61.378 61.300 0.015 0.000 1.375 159 I CB 0.027 38.027 38.000 0.000 0.000 1.638 159 I HN -0.043 nan 8.210 nan 0.000 0.432 160 D N 1.991 122.382 120.400 -0.015 0.000 2.351 160 D HA 0.005 4.645 4.640 -0.001 0.000 0.216 160 D C 0.784 177.065 176.300 -0.032 0.000 0.968 160 D CA 0.756 54.740 54.000 -0.027 0.000 0.899 160 D CB -0.161 40.623 40.800 -0.028 0.000 0.907 160 D HN 0.401 nan 8.370 nan 0.000 0.514 169 H N 2.620 121.673 119.070 -0.027 0.000 2.488 169 H HA 0.387 4.942 4.556 -0.001 0.000 0.322 169 H C -0.532 174.801 175.328 0.007 0.000 1.078 169 H CA -0.530 55.515 56.048 -0.005 0.000 1.260 169 H CB 2.405 32.159 29.762 -0.013 0.000 1.425 169 H HN 0.652 nan 8.280 nan 0.000 0.471 170 D N 3.709 124.188 120.400 0.131 0.000 2.339 170 D HA 0.003 4.642 4.640 -0.001 0.000 0.256 170 D C 1.195 177.572 176.300 0.129 0.000 1.214 170 D CA -0.190 53.866 54.000 0.095 0.000 0.877 170 D CB 0.931 41.784 40.800 0.088 0.000 1.111 170 D HN 0.520 nan 8.370 nan 0.000 0.478 171 L N 3.415 124.698 121.223 0.101 0.000 2.191 171 L HA -0.078 4.261 4.340 -0.001 0.000 0.212 171 L C 2.381 179.338 176.870 0.145 0.000 1.103 171 L CA 1.191 56.096 54.840 0.109 0.000 0.769 171 L CB -0.162 41.934 42.059 0.063 0.000 0.908 171 L HN 0.517 nan 8.230 nan 0.000 0.438 172 G N -0.679 108.244 108.800 0.204 0.000 2.403 172 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.216 172 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.216 172 G C 1.756 176.812 174.900 0.261 0.000 1.154 172 G CA 0.676 45.934 45.100 0.264 0.000 0.784 172 G HN 0.444 nan 8.290 nan 0.000 0.538 173 A N 0.548 123.492 122.820 0.207 0.000 1.929 173 A HA 0.206 4.526 4.320 -0.001 0.000 0.216 173 A C 2.385 180.088 177.584 0.199 0.000 1.176 173 A CA 0.888 53.037 52.037 0.186 0.000 0.628 173 A CB -0.314 18.775 19.000 0.149 0.000 0.816 173 A HN 0.330 nan 8.150 nan 0.000 0.444 174 L N -1.594 119.757 121.223 0.213 0.000 2.093 174 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 174 L C 2.626 179.667 176.870 0.285 0.000 1.085 174 L CA 1.359 56.329 54.840 0.217 0.000 0.755 174 L CB -0.528 41.658 42.059 0.211 0.000 0.904 174 L HN 0.801 nan 8.230 nan 0.000 0.435 175 W N 1.892 123.269 121.300 0.128 0.000 2.388 175 W HA -0.242 4.417 4.660 -0.001 0.000 0.294 175 W C 2.378 179.021 176.519 0.206 0.000 1.212 175 W CA 1.484 58.948 57.345 0.198 0.000 1.271 175 W CB 0.059 29.552 29.460 0.055 0.000 1.126 175 W HN 0.070 nan 8.180 nan 0.000 0.535 176 K N 1.138 121.685 120.400 0.246 0.000 2.097 176 K HA -0.207 4.113 4.320 -0.001 0.000 0.206 176 K C 1.849 178.470 176.600 0.035 0.000 1.049 176 K CA 2.151 58.504 56.287 0.110 0.000 0.933 176 K CB -0.494 32.108 32.500 0.171 0.000 0.717 176 K HN 0.214 nan 8.250 nan 0.000 0.442 177 E N -1.292 118.961 120.200 0.088 0.000 2.047 177 E HA -0.186 4.164 4.350 -0.001 0.000 0.191 177 E C 1.645 178.289 176.600 0.074 0.000 0.987 177 E CA 1.205 57.649 56.400 0.074 0.000 0.799 177 E CB -0.340 29.416 29.700 0.093 0.000 0.752 177 E HN 0.399 nan 8.360 nan 0.000 0.449 178 W N 1.335 122.533 121.300 -0.170 0.000 2.402 178 W HA -0.119 4.541 4.660 -0.001 0.000 0.286 178 W C 2.164 178.484 176.519 -0.331 0.000 1.221 178 W CA 2.335 59.535 57.345 -0.241 0.000 1.257 178 W CB -0.092 29.225 29.460 -0.238 0.000 1.120 178 W HN 0.098 nan 8.180 nan 0.000 0.551 179 T N -5.060 109.229 114.554 -0.441 0.000 2.954 179 T HA 0.321 4.670 4.350 -0.001 0.000 0.252 179 T C 1.642 176.133 174.700 -0.348 0.000 0.983 179 T CA 0.744 62.472 62.100 -0.619 0.000 0.941 179 T CB -0.116 68.087 68.868 -1.108 0.000 1.141 179 T HN 0.501 nan 8.240 nan 0.000 0.500 180 G N 1.611 110.275 108.800 -0.226 0.000 2.184 180 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.264 180 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.264 180 G C -0.090 174.784 174.900 -0.045 0.000 0.975 180 G CA 0.501 45.544 45.100 -0.095 0.000 0.642 180 G HN 0.670 nan 8.290 nan 0.000 0.536 181 L N 1.508 122.687 121.223 -0.073 0.000 2.358 181 L HA 0.585 4.925 4.340 -0.001 0.000 0.268 181 L C -1.253 175.812 176.870 0.325 0.000 1.032 181 L CA -2.446 52.463 54.840 0.115 0.000 0.805 181 L CB 1.464 43.634 42.059 0.185 0.000 1.253 181 L HN -0.050 nan 8.230 nan 0.000 0.452 182 P HA 0.263 nan 4.420 nan 0.000 0.302 182 P C -1.358 176.180 177.300 0.397 0.000 1.307 182 P CA -0.202 63.089 63.100 0.317 0.000 0.754 182 P CB 1.078 32.892 31.700 0.190 0.000 1.298 183 F N -1.569 118.384 119.950 0.006 0.000 2.613 183 F HA 0.444 4.970 4.527 -0.001 0.000 0.310 183 F C -1.389 174.172 175.800 -0.398 0.000 1.085 183 F CA -0.735 57.049 58.000 -0.360 0.000 0.945 183 F CB 1.917 40.476 39.000 -0.734 0.000 1.298 183 F HN -0.082 nan 8.300 nan 0.000 0.455 184 V N 5.870 125.150 119.914 -1.057 0.000 2.407 184 V HA 0.251 4.370 4.120 -0.001 0.000 0.291 184 V C -0.254 175.348 176.094 -0.818 0.000 1.018 184 V CA -0.194 61.718 62.300 -0.646 0.000 0.842 184 V CB 1.349 32.896 31.823 -0.460 0.000 0.996 184 V HN 0.813 nan 8.190 nan 0.000 0.426 185 F N 2.491 122.312 119.950 -0.215 0.000 2.446 185 F HA 0.608 5.134 4.527 -0.001 0.000 0.292 185 F C 1.173 176.825 175.800 -0.247 0.000 1.096 185 F CA 0.759 58.680 58.000 -0.132 0.000 1.438 185 F CB 0.349 39.326 39.000 -0.039 0.000 1.107 185 F HN 0.572 nan 8.300 nan 0.000 0.546 186 A N -0.177 122.537 122.820 -0.177 0.000 2.574 186 A HA 0.689 5.008 4.320 -0.001 0.000 0.297 186 A C -1.111 176.152 177.584 -0.534 0.000 1.062 186 A CA -0.568 51.255 52.037 -0.357 0.000 0.686 186 A CB 1.062 19.832 19.000 -0.383 0.000 1.285 186 A HN 0.031 nan 8.150 nan 0.000 0.403 187 V N -2.358 117.169 119.914 -0.645 0.000 3.113 187 V HA 0.788 4.907 4.120 -0.001 0.000 0.316 187 V C -0.627 175.075 176.094 -0.653 0.000 1.125 187 V CA -1.160 60.710 62.300 -0.717 0.000 1.026 187 V CB 1.821 33.042 31.823 -1.004 0.000 1.080 187 V HN 0.875 nan 8.190 nan 0.000 0.444 188 W N 0.698 121.641 121.300 -0.595 0.000 2.469 188 W HA 0.818 5.477 4.660 -0.001 0.000 0.320 188 W C -0.076 176.006 176.519 -0.729 0.000 1.086 188 W CA -0.040 56.901 57.345 -0.672 0.000 1.211 188 W CB 2.218 31.200 29.460 -0.796 0.000 1.298 188 W HN 1.083 nan 8.180 nan 0.000 0.525 189 A N 1.903 124.399 122.820 -0.540 0.000 2.566 189 A HA 0.892 5.211 4.320 -0.001 0.000 0.292 189 A C -1.608 175.772 177.584 -0.339 0.000 1.112 189 A CA -0.670 51.169 52.037 -0.330 0.000 0.707 189 A CB 1.429 20.478 19.000 0.082 0.000 1.302 189 A HN 0.613 nan 8.150 nan 0.000 0.409 190 A N 0.695 123.479 122.820 -0.059 0.000 2.355 190 A HA 0.746 5.065 4.320 -0.001 0.000 0.324 190 A C 0.001 177.640 177.584 0.091 0.000 1.117 190 A CA -0.713 51.368 52.037 0.072 0.000 0.785 190 A CB 0.742 19.943 19.000 0.336 0.000 1.254 190 A HN 0.826 nan 8.150 nan 0.000 0.453 191 R N 0.562 121.109 120.500 0.078 0.000 2.623 191 R HA 0.082 4.422 4.340 -0.001 0.000 0.271 191 R C 1.511 177.880 176.300 0.114 0.000 1.043 191 R CA -0.023 56.117 56.100 0.066 0.000 1.083 191 R CB 0.572 30.912 30.300 0.067 0.000 0.974 191 R HN 0.882 nan 8.270 nan 0.000 0.436 192 R N 2.078 122.616 120.500 0.064 0.000 2.083 192 R HA -0.204 4.135 4.340 -0.001 0.000 0.237 192 R C 1.160 177.503 176.300 0.072 0.000 1.137 192 R CA 2.486 58.624 56.100 0.063 0.000 0.951 192 R CB -0.173 30.141 30.300 0.024 0.000 0.851 192 R HN 0.788 nan 8.270 nan 0.000 0.434 193 D N -0.765 119.676 120.400 0.068 0.000 2.144 193 D HA -0.242 4.398 4.640 -0.001 0.000 0.199 193 D C 1.870 178.220 176.300 0.083 0.000 0.984 193 D CA 1.187 55.225 54.000 0.063 0.000 0.834 193 D CB -0.809 40.025 40.800 0.057 0.000 0.955 193 D HN 0.397 nan 8.370 nan 0.000 0.465 194 Y N 1.293 121.610 120.300 0.029 0.000 2.200 194 Y HA 0.006 4.556 4.550 -0.001 0.000 0.290 194 Y C 2.644 178.579 175.900 0.057 0.000 1.137 194 Y CA 1.694 59.819 58.100 0.041 0.000 1.163 194 Y CB -0.538 37.949 38.460 0.044 0.000 0.988 194 Y HN 0.046 nan 8.280 nan 0.000 0.518 195 A N 0.131 123.036 122.820 0.142 0.000 1.940 195 A HA -0.213 4.106 4.320 -0.001 0.000 0.219 195 A C 2.041 179.622 177.584 -0.005 0.000 1.176 195 A CA 2.051 54.142 52.037 0.091 0.000 0.631 195 A CB -0.626 18.464 19.000 0.150 0.000 0.814 195 A HN 0.644 nan 8.150 nan 0.000 0.446 196 E N -0.866 119.331 120.200 -0.006 0.000 2.112 196 E HA -0.095 4.255 4.350 -0.001 0.000 0.190 196 E C 2.329 178.894 176.600 -0.058 0.000 0.979 196 E CA 0.780 57.169 56.400 -0.020 0.000 0.814 196 E CB -0.080 29.620 29.700 -0.001 0.000 0.762 196 E HN 0.541 nan 8.360 nan 0.000 0.460 197 R N 0.547 120.986 120.500 -0.102 0.000 2.075 197 R HA 0.016 4.356 4.340 -0.001 0.000 0.226 197 R C 0.472 176.658 176.300 -0.191 0.000 1.114 197 R CA 0.775 56.798 56.100 -0.128 0.000 0.972 197 R CB 0.335 30.556 30.300 -0.132 0.000 0.869 197 R HN -0.031 nan 8.270 nan 0.000 0.437 198 E N 0.486 120.483 120.200 -0.338 0.000 3.406 198 E HA 0.126 4.475 4.350 -0.001 0.000 0.210 198 E C -2.038 174.445 176.600 -0.195 0.000 1.167 198 E CA -1.612 54.581 56.400 -0.346 0.000 1.132 198 E CB 1.362 30.635 29.700 -0.712 0.000 1.309 198 E HN 0.197 nan 8.360 nan 0.000 0.424 199 P HA -0.089 nan 4.420 nan 0.000 0.219 199 P C 1.448 178.752 177.300 0.006 0.000 1.150 199 P CA 0.562 63.648 63.100 -0.024 0.000 0.814 199 P CB 0.595 32.285 31.700 -0.017 0.000 0.787 200 V N 0.468 120.381 119.914 -0.000 0.000 2.379 200 V HA -0.183 3.937 4.120 -0.001 0.000 0.245 200 V C 2.773 178.901 176.094 0.057 0.000 1.044 200 V CA 1.393 63.707 62.300 0.023 0.000 1.036 200 V CB -0.922 30.910 31.823 0.014 0.000 0.664 200 V HN -0.026 nan 8.190 nan 0.000 0.453 201 I N 0.051 120.661 120.570 0.067 0.000 2.179 201 I HA -0.233 3.937 4.170 -0.001 0.000 0.242 201 I C 2.557 178.807 176.117 0.220 0.000 1.088 201 I CA 1.836 63.224 61.300 0.147 0.000 1.357 201 I CB -0.667 37.441 38.000 0.180 0.000 1.051 201 I HN 0.325 nan 8.210 nan 0.000 0.409 202 T N 0.549 115.234 114.554 0.217 0.000 2.684 202 T HA -0.239 4.110 4.350 -0.001 0.000 0.267 202 T C 2.064 176.868 174.700 0.172 0.000 1.036 202 T CA 1.320 63.594 62.100 0.291 0.000 1.148 202 T CB -0.337 68.683 68.868 0.255 0.000 0.863 202 T HN 0.298 nan 8.240 nan 0.000 0.436 203 R N 1.398 121.956 120.500 0.096 0.000 2.081 203 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 203 R C 2.166 178.511 176.300 0.074 0.000 1.131 203 R CA 1.531 57.666 56.100 0.058 0.000 0.960 203 R CB -0.185 30.141 30.300 0.043 0.000 0.856 203 R HN 0.369 nan 8.270 nan 0.000 0.436 204 K N -0.072 120.387 120.400 0.099 0.000 2.148 204 K HA -0.048 4.272 4.320 -0.001 0.000 0.204 204 K C 2.058 178.763 176.600 0.175 0.000 1.050 204 K CA 1.166 57.512 56.287 0.098 0.000 0.942 204 K CB 0.027 32.582 32.500 0.092 0.000 0.724 204 K HN 0.032 nan 8.250 nan 0.000 0.446 205 V N 1.050 121.139 119.914 0.291 0.000 2.358 205 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 205 V C 2.322 178.759 176.094 0.571 0.000 1.047 205 V CA 1.718 64.316 62.300 0.496 0.000 1.035 205 V CB -0.574 31.573 31.823 0.540 0.000 0.658 205 V HN 0.458 nan 8.190 nan 0.000 0.452 206 H N 0.373 119.527 119.070 0.140 0.000 2.321 206 H HA -0.190 4.365 4.556 -0.001 0.000 0.300 206 H C 2.326 177.675 175.328 0.035 0.000 1.087 206 H CA 1.989 57.916 56.048 -0.202 0.000 1.319 206 H CB 0.217 29.470 29.762 -0.849 0.000 1.379 206 H HN 0.526 nan 8.280 nan 0.000 0.501 207 E N 0.302 120.405 120.200 -0.162 0.000 2.153 207 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 207 E C 2.348 178.907 176.600 -0.068 0.000 0.988 207 E CA 0.698 56.969 56.400 -0.215 0.000 0.811 207 E CB -0.014 29.605 29.700 -0.134 0.000 0.746 207 E HN 0.549 nan 8.360 nan 0.000 0.466 208 A N 0.431 123.270 122.820 0.031 0.000 1.930 208 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 208 A C 1.834 179.406 177.584 -0.019 0.000 1.175 208 A CA 0.857 52.880 52.037 -0.024 0.000 0.627 208 A CB -0.589 18.384 19.000 -0.046 0.000 0.815 208 A HN 0.181 nan 8.150 nan 0.000 0.443 209 F N 0.113 120.110 119.950 0.079 0.000 2.146 209 F HA -0.100 4.426 4.527 -0.001 0.000 0.298 209 F C 2.127 177.896 175.800 -0.053 0.000 1.096 209 F CA 1.331 59.352 58.000 0.034 0.000 1.275 209 F CB -0.186 38.837 39.000 0.037 0.000 1.008 209 F HN 0.108 nan 8.300 nan 0.000 0.480 210 L N -0.756 120.533 121.223 0.110 0.000 2.046 210 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 210 L C 2.735 179.600 176.870 -0.008 0.000 1.077 210 L CA 1.128 55.978 54.840 0.017 0.000 0.747 210 L CB -1.127 40.881 42.059 -0.084 0.000 0.896 210 L HN 0.121 nan 8.230 nan 0.000 0.432 211 A N -0.417 122.381 122.820 -0.037 0.000 1.902 211 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 211 A C 2.518 180.071 177.584 -0.053 0.000 1.181 211 A CA 2.115 54.120 52.037 -0.052 0.000 0.623 211 A CB -0.617 18.338 19.000 -0.075 0.000 0.818 211 A HN 0.374 nan 8.150 nan 0.000 0.443 212 S N -0.738 114.924 115.700 -0.064 0.000 2.368 212 S HA -0.143 4.327 4.470 -0.001 0.000 0.225 212 S C 2.172 176.758 174.600 -0.023 0.000 1.030 212 S CA 1.136 59.291 58.200 -0.074 0.000 0.999 212 S CB -0.360 62.765 63.200 -0.124 0.000 0.844 212 S HN 0.579 nan 8.310 nan 0.000 0.459 213 R N 2.046 122.548 120.500 0.003 0.000 2.073 213 R HA -0.049 4.290 4.340 -0.001 0.000 0.234 213 R C 1.531 177.809 176.300 -0.036 0.000 1.134 213 R CA 1.486 57.576 56.100 -0.017 0.000 0.952 213 R CB -1.022 29.299 30.300 0.034 0.000 0.850 213 R HN 0.325 nan 8.270 nan 0.000 0.433 214 N N 1.362 120.054 118.700 -0.014 0.000 2.104 214 N HA -0.197 4.542 4.740 -0.001 0.000 0.190 214 N C 1.761 177.266 175.510 -0.009 0.000 1.024 214 N CA 1.143 54.186 53.050 -0.011 0.000 0.853 214 N CB -0.550 37.931 38.487 -0.009 0.000 1.008 214 N HN 0.166 nan 8.380 nan 0.000 0.424 215 L N 1.327 122.547 121.223 -0.005 0.000 2.046 215 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 215 L C 2.294 179.204 176.870 0.066 0.000 1.077 215 L CA 1.617 56.471 54.840 0.023 0.000 0.747 215 L CB -0.964 41.098 42.059 0.005 0.000 0.896 215 L HN 0.269 nan 8.230 nan 0.000 0.432 216 S N -1.123 114.606 115.700 0.048 0.000 2.399 216 S HA -0.189 4.281 4.470 -0.001 0.000 0.231 216 S C 2.013 176.572 174.600 -0.068 0.000 1.022 216 S CA 1.431 59.644 58.200 0.023 0.000 0.983 216 S CB -0.923 62.239 63.200 -0.064 0.000 0.803 216 S HN 0.521 nan 8.310 nan 0.000 0.480 217 L N 1.134 122.319 121.223 -0.063 0.000 2.027 217 L HA -0.055 4.284 4.340 -0.001 0.000 0.206 217 L C 2.900 179.756 176.870 -0.024 0.000 1.074 217 L CA 1.744 56.550 54.840 -0.057 0.000 0.745 217 L CB -0.648 41.389 42.059 -0.036 0.000 0.898 217 L HN 0.402 nan 8.230 nan 0.000 0.433 218 E N 0.075 120.275 120.200 -0.001 0.000 2.150 218 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 218 E C 1.013 177.625 176.600 0.020 0.000 0.985 218 E CA 0.804 57.212 56.400 0.013 0.000 0.814 218 E CB 0.066 29.779 29.700 0.023 0.000 0.752 218 E HN 0.505 nan 8.360 nan 0.000 0.466 219 E N 0.604 120.822 120.200 0.030 0.000 2.496 219 E HA 0.044 4.394 4.350 -0.001 0.000 0.202 219 E C 1.138 177.660 176.600 -0.129 0.000 1.021 219 E CA -0.207 56.203 56.400 0.017 0.000 1.015 219 E CB 0.881 30.701 29.700 0.201 0.000 1.102 219 E HN -0.018 nan 8.360 nan 0.000 0.452 220 V N 0.897 120.751 119.914 -0.100 0.000 2.469 220 V HA -0.320 3.800 4.120 -0.001 0.000 0.251 220 V C 1.531 177.580 176.094 -0.074 0.000 1.064 220 V CA 2.114 64.349 62.300 -0.109 0.000 1.066 220 V CB 0.061 31.871 31.823 -0.023 0.000 0.667 220 V HN 0.259 nan 8.190 nan 0.000 0.461 221 E N 0.319 120.483 120.200 -0.059 0.000 2.058 221 E HA -0.219 4.131 4.350 -0.001 0.000 0.194 221 E C 2.239 178.781 176.600 -0.098 0.000 0.997 221 E CA 1.681 58.056 56.400 -0.042 0.000 0.801 221 E CB -0.352 29.333 29.700 -0.024 0.000 0.746 221 E HN 0.588 nan 8.360 nan 0.000 0.450 222 K N 0.232 120.524 120.400 -0.181 0.000 2.097 222 K HA -0.069 4.250 4.320 -0.001 0.000 0.206 222 K C 2.098 178.389 176.600 -0.515 0.000 1.049 222 K CA 1.116 57.230 56.287 -0.288 0.000 0.933 222 K CB -0.122 32.222 32.500 -0.259 0.000 0.717 222 K HN 0.002 nan 8.250 nan 0.000 0.442 223 V N 1.402 120.915 119.914 -0.667 0.000 2.295 223 V HA -0.259 3.861 4.120 -0.001 0.000 0.246 223 V C 2.384 178.449 176.094 -0.048 0.000 1.049 223 V CA 2.083 64.018 62.300 -0.608 0.000 1.024 223 V CB -0.720 30.711 31.823 -0.653 0.000 0.648 223 V HN 0.342 nan 8.190 nan 0.000 0.447 224 A N -0.255 122.643 122.820 0.130 0.000 1.902 224 A HA -0.268 4.051 4.320 -0.001 0.000 0.217 224 A C 2.305 179.932 177.584 0.073 0.000 1.181 224 A CA 1.960 54.123 52.037 0.209 0.000 0.623 224 A CB -0.525 18.544 19.000 0.115 0.000 0.818 224 A HN 0.641 nan 8.150 nan 0.000 0.443 225 E N -0.459 119.742 120.200 0.001 0.000 2.058 225 E HA -0.304 4.046 4.350 -0.001 0.000 0.194 225 E C 2.215 178.811 176.600 -0.007 0.000 0.997 225 E CA 1.550 57.940 56.400 -0.016 0.000 0.801 225 E CB -0.218 29.463 29.700 -0.031 0.000 0.746 225 E HN 0.765 nan 8.360 nan 0.000 0.450 226 Q N -0.083 119.720 119.800 0.006 0.000 2.079 226 Q HA -0.168 4.171 4.340 -0.001 0.000 0.200 226 Q C 2.084 178.188 176.000 0.173 0.000 0.974 226 Q CA 1.502 57.360 55.803 0.091 0.000 0.840 226 Q CB -0.210 28.605 28.738 0.127 0.000 0.898 226 Q HN 0.349 nan 8.270 nan 0.000 0.430 227 A N 0.829 123.774 122.820 0.208 0.000 1.902 227 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 227 A C 2.309 180.013 177.584 0.201 0.000 1.181 227 A CA 1.608 53.828 52.037 0.306 0.000 0.623 227 A CB -1.012 18.217 19.000 0.381 0.000 0.818 227 A HN 0.568 nan 8.150 nan 0.000 0.443 228 A N 0.115 122.989 122.820 0.091 0.000 1.978 228 A HA -0.215 4.104 4.320 -0.001 0.000 0.220 228 A C 2.162 179.688 177.584 -0.098 0.000 1.170 228 A CA 1.592 53.640 52.037 0.018 0.000 0.636 228 A CB -0.523 18.471 19.000 -0.011 0.000 0.810 228 A HN 0.599 nan 8.150 nan 0.000 0.448 229 R N -1.986 118.360 120.500 -0.256 0.000 2.152 229 R HA -0.191 4.148 4.340 -0.001 0.000 0.232 229 R C 1.517 177.355 176.300 -0.771 0.000 1.117 229 R CA 1.700 57.422 56.100 -0.631 0.000 0.981 229 R CB -0.252 29.467 30.300 -0.970 0.000 0.870 229 R HN 0.847 nan 8.270 nan 0.000 0.451 230 W N -0.023 121.313 121.300 0.059 0.000 2.904 230 W HA 0.204 4.864 4.660 -0.001 0.000 0.265 230 W C 0.601 177.145 176.519 0.041 0.000 1.138 230 W CA -0.751 56.625 57.345 0.053 0.000 1.455 230 W CB 0.355 29.859 29.460 0.073 0.000 0.924 230 W HN -0.224 nan 8.180 nan 0.000 0.619 231 E N 0.681 121.024 120.200 0.238 0.000 2.342 231 E HA 0.261 4.611 4.350 -0.001 0.000 0.257 231 E C 0.853 177.438 176.600 -0.025 0.000 1.150 231 E CA 0.134 56.625 56.400 0.151 0.000 0.926 231 E CB 1.012 30.877 29.700 0.275 0.000 1.074 231 E HN -0.005 nan 8.360 nan 0.000 0.449 232 A N 1.068 123.736 122.820 -0.252 0.000 2.238 232 A HA 0.112 4.432 4.320 -0.001 0.000 0.208 232 A C -0.062 177.190 177.584 -0.553 0.000 1.177 232 A CA 0.184 51.966 52.037 -0.425 0.000 0.804 232 A CB -0.323 18.350 19.000 -0.544 0.000 0.823 232 A HN 0.309 nan 8.150 nan 0.000 0.482 233 F N 0.453 120.381 119.950 -0.036 0.000 2.450 233 F HA 0.426 4.952 4.527 -0.001 0.000 0.332 233 F C 0.430 176.192 175.800 -0.062 0.000 1.093 233 F CA -1.813 56.147 58.000 -0.067 0.000 1.003 233 F CB 1.037 39.974 39.000 -0.105 0.000 1.151 233 F HN 0.284 nan 8.300 nan 0.000 0.474 234 D N -0.145 120.321 120.400 0.110 0.000 2.371 234 D HA 0.084 4.723 4.640 -0.001 0.000 0.242 234 D C 0.976 177.290 176.300 0.023 0.000 1.218 234 D CA -0.467 53.555 54.000 0.036 0.000 0.945 234 D CB 0.775 41.583 40.800 0.012 0.000 1.137 234 D HN 0.721 nan 8.370 nan 0.000 0.464 235 E N -0.310 119.889 120.200 -0.002 0.000 2.038 235 E HA -0.281 4.069 4.350 -0.001 0.000 0.195 235 E C 1.172 177.753 176.600 -0.031 0.000 1.000 235 E CA 1.565 57.957 56.400 -0.014 0.000 0.803 235 E CB -0.021 29.670 29.700 -0.015 0.000 0.750 235 E HN 0.488 nan 8.360 nan 0.000 0.448 236 D N -0.293 120.093 120.400 -0.023 0.000 2.158 236 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 236 D C 1.971 178.243 176.300 -0.047 0.000 0.995 236 D CA 1.610 55.593 54.000 -0.027 0.000 0.846 236 D CB -0.444 40.347 40.800 -0.016 0.000 0.941 236 D HN 0.238 nan 8.370 nan 0.000 0.456 237 T N 1.452 115.977 114.554 -0.048 0.000 2.708 237 T HA -0.083 4.267 4.350 -0.001 0.000 0.266 237 T C 2.305 176.899 174.700 -0.175 0.000 1.037 237 T CA 0.589 62.640 62.100 -0.080 0.000 1.146 237 T CB -0.287 68.560 68.868 -0.036 0.000 0.865 237 T HN 0.125 nan 8.240 nan 0.000 0.435 238 L N 0.760 121.845 121.223 -0.229 0.000 2.046 238 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 238 L C 3.081 179.602 176.870 -0.583 0.000 1.077 238 L CA 1.211 55.732 54.840 -0.531 0.000 0.747 238 L CB -0.730 41.061 42.059 -0.447 0.000 0.896 238 L HN 0.240 nan 8.230 nan 0.000 0.432 239 A N 0.256 122.941 122.820 -0.224 0.000 1.908 239 A HA -0.274 4.046 4.320 -0.001 0.000 0.218 239 A C 2.414 179.975 177.584 -0.038 0.000 1.181 239 A CA 2.130 54.132 52.037 -0.058 0.000 0.627 239 A CB -0.497 18.497 19.000 -0.011 0.000 0.818 239 A HN 0.370 nan 8.150 nan 0.000 0.445 240 K N -1.830 118.538 120.400 -0.053 0.000 2.026 240 K HA -0.228 4.092 4.320 -0.001 0.000 0.208 240 K C 1.998 178.611 176.600 0.022 0.000 1.048 240 K CA 1.858 58.140 56.287 -0.009 0.000 0.929 240 K CB -0.454 32.038 32.500 -0.013 0.000 0.713 240 K HN 0.463 nan 8.250 nan 0.000 0.439 241 Y N 0.820 121.003 120.300 -0.195 0.000 2.128 241 Y HA -0.231 4.319 4.550 -0.001 0.000 0.284 241 Y C 1.765 177.672 175.900 0.011 0.000 1.154 241 Y CA 1.615 59.608 58.100 -0.178 0.000 1.149 241 Y CB -0.533 37.697 38.460 -0.383 0.000 0.976 241 Y HN 0.037 nan 8.280 nan 0.000 0.505 242 F N 0.190 120.051 119.950 -0.147 0.000 2.171 242 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 242 F C 2.711 178.412 175.800 -0.166 0.000 1.090 242 F CA 1.708 59.566 58.000 -0.238 0.000 1.293 242 F CB -1.703 37.217 39.000 -0.132 0.000 1.013 242 F HN 0.212 nan 8.300 nan 0.000 0.486 243 T N -4.861 109.749 114.554 0.093 0.000 3.067 243 T HA -0.036 4.314 4.350 -0.001 0.000 0.261 243 T C 1.793 176.526 174.700 0.054 0.000 1.110 243 T CA 1.285 63.419 62.100 0.057 0.000 1.113 243 T CB -0.632 68.266 68.868 0.050 0.000 0.917 243 T HN 0.120 nan 8.240 nan 0.000 0.499 244 T N 1.897 116.478 114.554 0.046 0.000 2.942 244 T HA 0.302 4.652 4.350 -0.001 0.000 0.265 244 T C 0.729 175.481 174.700 0.088 0.000 1.062 244 T CA 0.131 62.273 62.100 0.070 0.000 1.139 244 T CB -0.381 68.540 68.868 0.088 0.000 0.883 244 T HN 0.347 nan 8.240 nan 0.000 0.468 245 L N 2.220 123.472 121.223 0.048 0.000 2.485 245 L HA 0.153 4.492 4.340 -0.001 0.000 0.275 245 L C 0.294 177.316 176.870 0.254 0.000 1.207 245 L CA -0.083 54.845 54.840 0.147 0.000 0.855 245 L CB 0.242 42.403 42.059 0.171 0.000 1.114 245 L HN 0.097 nan 8.230 nan 0.000 0.485 246 D N 2.018 122.597 120.400 0.297 0.000 2.453 246 D HA 0.188 4.827 4.640 -0.001 0.000 0.238 246 D C -0.196 176.315 176.300 0.352 0.000 1.088 246 D CA -0.363 53.809 54.000 0.286 0.000 0.854 246 D CB 0.967 41.890 40.800 0.204 0.000 1.076 246 D HN 0.203 nan 8.370 nan 0.000 0.533 247 F N 2.263 122.274 119.950 0.102 0.000 2.645 247 F HA 0.265 4.791 4.527 -0.001 0.000 0.300 247 F C 1.293 177.168 175.800 0.126 0.000 1.115 247 F CA -0.238 57.832 58.000 0.117 0.000 1.355 247 F CB 0.096 39.147 39.000 0.085 0.000 1.026 247 F HN 0.021 nan 8.300 nan 0.000 0.536 248 R N -0.244 120.412 120.500 0.259 0.000 2.577 248 R HA 0.338 4.677 4.340 -0.001 0.000 0.269 248 R C -1.071 175.400 176.300 0.285 0.000 1.084 248 R CA -0.232 56.002 56.100 0.224 0.000 1.163 248 R CB 0.682 31.081 30.300 0.165 0.000 1.100 248 R HN -0.014 nan 8.270 nan 0.000 0.547 249 F N 0.753 120.734 119.950 0.052 0.000 3.065 249 F HA 0.399 4.925 4.527 -0.001 0.000 0.383 249 F C -0.504 175.307 175.800 0.019 0.000 1.259 249 F CA -0.526 57.484 58.000 0.017 0.000 1.217 249 F CB 0.745 39.755 39.000 0.016 0.000 2.042 249 F HN 0.610 nan 8.300 nan 0.000 0.641 250 G N 1.122 109.845 108.800 -0.129 0.000 3.217 250 G HA2 0.545 4.505 3.960 -0.001 0.000 0.213 250 G HA3 0.545 4.505 3.960 -0.001 0.000 0.213 250 G C 0.701 175.466 174.900 -0.224 0.000 1.294 250 G CA -0.098 44.899 45.100 -0.172 0.000 0.987 250 G HN 0.551 nan 8.290 nan 0.000 0.584 251 A N 0.182 122.920 122.820 -0.136 0.000 1.865 251 A HA 0.040 4.359 4.320 -0.001 0.000 0.217 251 A C 0.463 177.998 177.584 -0.082 0.000 1.191 251 A CA 2.586 54.555 52.037 -0.113 0.000 0.623 251 A CB -1.453 17.508 19.000 -0.066 0.000 0.826 251 A HN 0.418 nan 8.150 nan 0.000 0.444 252 P HA -0.143 nan 4.420 nan 0.000 0.216 252 P C 1.281 178.581 177.300 0.001 0.000 1.150 252 P CA 1.462 64.558 63.100 -0.007 0.000 0.837 252 P CB -0.041 31.670 31.700 0.018 0.000 0.786 253 Q N -1.085 118.707 119.800 -0.013 0.000 2.083 253 Q HA -0.078 4.262 4.340 -0.001 0.000 0.198 253 Q C 2.011 177.996 176.000 -0.024 0.000 0.969 253 Q CA 0.914 56.730 55.803 0.022 0.000 0.838 253 Q CB -1.341 27.473 28.738 0.126 0.000 0.900 253 Q HN 0.145 nan 8.270 nan 0.000 0.436 254 L N 0.983 122.111 121.223 -0.158 0.000 2.191 254 L HA -0.152 4.187 4.340 -0.001 0.000 0.212 254 L C 2.033 178.869 176.870 -0.057 0.000 1.103 254 L CA 1.847 56.586 54.840 -0.169 0.000 0.769 254 L CB -0.457 41.421 42.059 -0.302 0.000 0.908 254 L HN 0.336 nan 8.230 nan 0.000 0.438 255 E N -0.608 119.571 120.200 -0.035 0.000 2.106 255 E HA -0.212 4.138 4.350 -0.001 0.000 0.192 255 E C 2.060 178.693 176.600 0.055 0.000 0.984 255 E CA 1.029 57.434 56.400 0.009 0.000 0.806 255 E CB -0.102 29.606 29.700 0.012 0.000 0.750 255 E HN 0.596 nan 8.360 nan 0.000 0.458 256 A N 0.589 123.442 122.820 0.055 0.000 1.873 256 A HA -0.116 4.203 4.320 -0.001 0.000 0.215 256 A C 2.413 180.005 177.584 0.014 0.000 1.186 256 A CA 1.405 53.503 52.037 0.101 0.000 0.616 256 A CB -0.710 18.310 19.000 0.034 0.000 0.823 256 A HN 0.220 nan 8.150 nan 0.000 0.442 257 V N -0.037 119.832 119.914 -0.075 0.000 2.287 257 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 257 V C 2.760 178.900 176.094 0.077 0.000 1.053 257 V CA 2.522 64.781 62.300 -0.068 0.000 1.027 257 V CB -1.357 30.447 31.823 -0.033 0.000 0.646 257 V HN 0.621 nan 8.190 nan 0.000 0.447 258 T N -0.368 114.229 114.554 0.072 0.000 2.684 258 T HA -0.261 4.088 4.350 -0.001 0.000 0.267 258 T C 1.938 176.717 174.700 0.130 0.000 1.036 258 T CA 1.966 64.120 62.100 0.089 0.000 1.148 258 T CB -0.267 68.634 68.868 0.055 0.000 0.863 258 T HN 0.503 nan 8.240 nan 0.000 0.436 259 E N 0.465 120.765 120.200 0.165 0.000 2.150 259 E HA -0.056 4.294 4.350 -0.001 0.000 0.193 259 E C 1.710 178.508 176.600 0.330 0.000 0.985 259 E CA 0.755 57.285 56.400 0.216 0.000 0.814 259 E CB -0.484 29.361 29.700 0.242 0.000 0.752 259 E HN 0.488 nan 8.360 nan 0.000 0.466 260 F N 0.558 120.616 119.950 0.180 0.000 2.113 260 F HA 0.008 4.535 4.527 -0.001 0.000 0.297 260 F C 2.048 177.950 175.800 0.171 0.000 1.103 260 F CA 1.567 59.647 58.000 0.133 0.000 1.248 260 F CB -0.839 38.064 39.000 -0.161 0.000 0.999 260 F HN 0.097 nan 8.300 nan 0.000 0.475 261 A N 0.920 123.842 122.820 0.170 0.000 1.883 261 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 261 A C 2.452 180.098 177.584 0.103 0.000 1.186 261 A CA 1.860 54.040 52.037 0.239 0.000 0.624 261 A CB -1.006 18.179 19.000 0.307 0.000 0.822 261 A HN 0.474 nan 8.150 nan 0.000 0.444 262 R N -0.283 120.269 120.500 0.086 0.000 2.103 262 R HA -0.184 4.155 4.340 -0.001 0.000 0.242 262 R C 2.292 178.583 176.300 -0.015 0.000 1.142 262 R CA 1.939 58.062 56.100 0.037 0.000 0.960 262 R CB -0.268 30.060 30.300 0.046 0.000 0.858 262 R HN 0.563 nan 8.270 nan 0.000 0.439 263 R N -0.600 119.894 120.500 -0.010 0.000 2.119 263 R HA 0.004 4.344 4.340 -0.001 0.000 0.222 263 R C 2.190 178.424 176.300 -0.110 0.000 1.088 263 R CA 1.061 57.152 56.100 -0.016 0.000 0.984 263 R CB 0.107 30.465 30.300 0.096 0.000 0.884 263 R HN 0.129 nan 8.270 nan 0.000 0.447 264 V N -0.171 119.581 119.914 -0.269 0.000 2.795 264 V HA 0.047 4.166 4.120 -0.001 0.000 0.243 264 V C 2.238 178.039 176.094 -0.488 0.000 1.069 264 V CA 1.334 63.406 62.300 -0.381 0.000 1.089 264 V CB -0.102 31.298 31.823 -0.705 0.000 0.756 264 V HN 0.471 nan 8.190 nan 0.000 0.471 265 G N 1.575 110.008 108.800 -0.612 0.000 2.833 265 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.226 265 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.226 265 G C -0.232 174.231 174.900 -0.729 0.000 1.228 265 G CA 1.760 46.195 45.100 -1.108 0.000 0.779 265 G HN 0.447 nan 8.290 nan 0.000 0.651 266 P HA -0.129 nan 4.420 nan 0.000 0.218 266 P C 1.834 179.012 177.300 -0.204 0.000 1.150 266 P CA 2.532 65.498 63.100 -0.223 0.000 0.841 266 P CB -0.243 31.375 31.700 -0.138 0.000 0.784 267 T N -7.933 106.485 114.554 -0.227 0.000 3.085 267 T HA 0.187 4.536 4.350 -0.001 0.000 0.264 267 T C 0.778 175.373 174.700 -0.174 0.000 1.019 267 T CA 0.115 62.122 62.100 -0.155 0.000 0.910 267 T CB -0.553 68.256 68.868 -0.098 0.000 1.059 267 T HN -0.076 nan 8.240 nan 0.000 0.542 268 T N 0.645 115.016 114.554 -0.305 0.000 3.111 268 T HA 0.520 4.869 4.350 -0.001 0.000 0.284 268 T C 1.302 175.894 174.700 -0.179 0.000 0.983 268 T CA -0.009 61.951 62.100 -0.233 0.000 0.900 268 T CB 0.454 69.181 68.868 -0.236 0.000 1.132 268 T HN 0.703 nan 8.240 nan 0.000 0.531 269 G N 2.545 111.207 108.800 -0.230 0.000 2.165 269 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.226 269 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.226 269 G C -0.189 174.753 174.900 0.070 0.000 1.035 269 G CA 0.003 45.068 45.100 -0.059 0.000 0.744 269 G HN 0.726 nan 8.290 nan 0.000 0.501 270 F N -3.219 116.718 119.950 -0.023 0.000 2.688 270 F HA 0.718 5.244 4.527 -0.001 0.000 0.308 270 F C -2.946 172.842 175.800 -0.020 0.000 1.117 270 F CA -3.181 54.806 58.000 -0.022 0.000 0.976 270 F CB 0.270 39.259 39.000 -0.019 0.000 1.291 270 F HN -0.028 nan 8.300 nan 0.000 0.439 271 P HA 0.107 nan 4.420 nan 0.000 0.261 271 P C 0.552 177.944 177.300 0.153 0.000 1.173 271 P CA 0.819 63.988 63.100 0.115 0.000 0.760 271 P CB 0.926 32.689 31.700 0.104 0.000 0.783 272 A N 4.070 126.913 122.820 0.039 0.000 2.084 272 A HA -0.182 4.137 4.320 -0.001 0.000 0.221 272 A C 1.263 178.903 177.584 0.094 0.000 1.161 272 A CA 1.943 54.002 52.037 0.036 0.000 0.653 272 A CB -0.737 18.256 19.000 -0.012 0.000 0.802 272 A HN 0.643 nan 8.150 nan 0.000 0.457 273 D N -0.717 119.736 120.400 0.088 0.000 2.643 273 D HA 0.159 4.798 4.640 -0.001 0.000 0.244 273 D C 0.126 176.479 176.300 0.089 0.000 1.257 273 D CA -0.413 53.634 54.000 0.078 0.000 0.831 273 D CB -0.810 40.017 40.800 0.046 0.000 1.043 273 D HN 0.084 nan 8.370 nan 0.000 0.488 274 V N 0.832 120.826 119.914 0.134 0.000 2.720 274 V HA -0.024 4.095 4.120 -0.001 0.000 0.307 274 V C 0.199 176.336 176.094 0.072 0.000 1.071 274 V CA 0.107 62.470 62.300 0.105 0.000 1.199 274 V CB 0.452 32.344 31.823 0.115 0.000 0.900 274 V HN 0.178 nan 8.190 nan 0.000 0.494 275 K N 5.844 126.277 120.400 0.054 0.000 2.258 275 K HA 0.403 4.723 4.320 -0.001 0.000 0.284 275 K C -0.934 175.716 176.600 0.084 0.000 1.051 275 K CA -0.222 56.098 56.287 0.056 0.000 0.923 275 K CB 1.313 33.837 32.500 0.041 0.000 1.046 275 K HN 0.533 nan 8.250 nan 0.000 0.474 276 V N 5.214 125.199 119.914 0.118 0.000 2.353 276 V HA 0.143 4.262 4.120 -0.001 0.000 0.264 276 V C 0.316 176.517 176.094 0.178 0.000 1.049 276 V CA -0.571 61.861 62.300 0.220 0.000 0.896 276 V CB 0.460 32.406 31.823 0.204 0.000 1.025 276 V HN 0.794 nan 8.190 nan 0.000 0.475 277 E N 4.906 125.221 120.200 0.192 0.000 2.316 277 E HA 0.419 4.769 4.350 -0.001 0.000 0.275 277 E C -0.998 175.710 176.600 0.180 0.000 1.029 277 E CA -0.398 56.086 56.400 0.140 0.000 0.871 277 E CB 0.810 30.571 29.700 0.101 0.000 1.022 277 E HN 0.577 nan 8.360 nan 0.000 0.418 278 L N 4.128 125.424 121.223 0.120 0.000 2.334 278 L HA 0.338 4.677 4.340 -0.001 0.000 0.272 278 L C -0.275 176.644 176.870 0.082 0.000 1.020 278 L CA -1.268 53.642 54.840 0.116 0.000 0.812 278 L CB 1.210 43.311 42.059 0.069 0.000 1.264 278 L HN 0.536 nan 8.230 nan 0.000 0.439 279 L N 3.158 124.418 121.223 0.062 0.000 2.456 279 L HA 0.131 4.470 4.340 -0.001 0.000 0.277 279 L C 0.051 176.914 176.870 -0.011 0.000 1.124 279 L CA -0.055 54.789 54.840 0.006 0.000 0.880 279 L CB -0.258 41.728 42.059 -0.123 0.000 1.192 279 L HN 0.471 nan 8.230 nan 0.000 0.463 280 K N 0.000 120.408 120.400 0.013 0.000 2.780 280 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 280 K CA 0.000 56.297 56.287 0.017 0.000 0.838 280 K CB 0.000 32.511 32.500 0.019 0.000 1.064 280 K HN 0.000 nan 8.250 nan 0.000 0.543