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 1tqy_1_H DATA FIRST_RESID 2 DATA SEQUENCE SVLITGVGVV APNGLGLAPY WSAVLDGRHG LGPVTRFDVS RYPATLAGQI DATA SEQUENCE DDFHAPDHIP GRLLPQTDPS TRLALTAADW ALQDAKADPE SLTDYDMGVV DATA SEQUENCE TANACGGFDF THREFRKLWS EGPKSVSVYE SFAWFYAVNT GQISIRHGMR DATA SEQUENCE GPSSALVAEQ AGGLDALGHA RRTIRRGTPL VVSGGVDSAL DPWGWVSQIA DATA SEQUENCE SGRISTATDP DRAYLPFDER AAGYVPGEGG AILVLEDSAA AEARGRHDAY DATA SEQUENCE GELAGCASTF DPAPGSGRPA GLERAIRLAL NDAGTGPEDV DVVFADGAGV DATA SEQUENCE PELDAAEARA IGRVFGREGV PVTVPKTTTG RLYSGGGPLD VVTALMSLRE DATA SEQUENCE GVIAPTAGVT SVPREYGIDL VLGEPRSTAP RTALVLARGR WGFNSAAVLR DATA SEQUENCE RF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.001 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 63.219 63.200 0.032 0.000 0.593 3 V N 6.505 126.416 119.914 -0.005 0.000 2.364 3 V HA 0.470 4.590 4.120 0.000 0.000 0.272 3 V C 0.187 176.259 176.094 -0.037 0.000 1.036 3 V CA -0.310 61.977 62.300 -0.021 0.000 0.880 3 V CB 0.880 32.693 31.823 -0.017 0.000 0.991 3 V HN 0.761 nan 8.190 nan 0.000 0.460 4 L N 5.433 126.615 121.223 -0.068 0.000 2.360 4 L HA 0.570 4.910 4.340 0.000 0.000 0.271 4 L C -0.416 176.394 176.870 -0.100 0.000 1.057 4 L CA -0.821 53.948 54.840 -0.119 0.000 0.803 4 L CB 1.561 43.486 42.059 -0.224 0.000 1.207 4 L HN 0.363 nan 8.230 nan 0.000 0.445 5 I N 1.454 121.970 120.570 -0.089 0.000 2.291 5 I HA 0.117 4.287 4.170 0.000 0.000 0.290 5 I C 1.172 177.297 176.117 0.013 0.000 1.050 5 I CA -0.057 61.225 61.300 -0.030 0.000 1.245 5 I CB 0.725 38.721 38.000 -0.007 0.000 1.405 5 I HN 0.718 nan 8.210 nan 0.000 0.478 6 T N 1.392 115.944 114.554 -0.003 0.000 3.014 6 T HA 0.330 4.680 4.350 0.000 0.000 0.250 6 T C 0.765 175.538 174.700 0.122 0.000 1.060 6 T CA -0.005 62.087 62.100 -0.013 0.000 1.040 6 T CB 0.585 69.401 68.868 -0.086 0.000 0.971 6 T HN 0.629 nan 8.240 nan 0.000 0.497 7 G N 0.953 109.842 108.800 0.148 0.000 2.706 7 G HA2 0.585 4.545 3.960 0.000 0.000 0.297 7 G HA3 0.585 4.545 3.960 0.000 0.000 0.297 7 G C -1.399 173.515 174.900 0.023 0.000 1.403 7 G CA -0.420 44.779 45.100 0.165 0.000 0.954 7 G HN 0.828 nan 8.290 nan 0.000 0.500 8 V N -0.961 118.931 119.914 -0.037 0.000 2.925 8 V HA 1.024 5.144 4.120 0.000 0.000 0.311 8 V C -0.016 176.060 176.094 -0.030 0.000 1.104 8 V CA -0.479 61.731 62.300 -0.150 0.000 0.954 8 V CB 1.822 33.401 31.823 -0.407 0.000 1.022 8 V HN 1.539 nan 8.190 nan 0.000 0.427 9 G N 1.924 110.726 108.800 0.003 0.000 2.683 9 G HA2 0.701 4.661 3.960 0.000 0.000 0.299 9 G HA3 0.701 4.661 3.960 0.000 0.000 0.299 9 G C -0.908 174.040 174.900 0.079 0.000 1.432 9 G CA -0.230 44.955 45.100 0.142 0.000 0.978 9 G HN 1.923 nan 8.290 nan 0.000 0.513 10 V N 0.617 120.607 119.914 0.127 0.000 2.656 10 V HA 0.868 4.988 4.120 0.000 0.000 0.307 10 V C -0.439 175.712 176.094 0.095 0.000 1.051 10 V CA -1.083 61.217 62.300 0.001 0.000 0.893 10 V CB 1.629 33.353 31.823 -0.164 0.000 0.999 10 V HN 1.147 nan 8.190 nan 0.000 0.426 11 V N 2.024 121.924 119.914 -0.025 0.000 2.419 11 V HA 1.014 5.134 4.120 0.000 0.000 0.287 11 V C 0.097 176.145 176.094 -0.077 0.000 1.017 11 V CA -0.004 62.279 62.300 -0.029 0.000 0.844 11 V CB 0.398 32.114 31.823 -0.178 0.000 1.011 11 V HN 1.722 nan 8.190 nan 0.000 0.429 12 A N 5.002 127.809 122.820 -0.023 0.000 2.469 12 A HA 1.001 5.321 4.320 0.000 0.000 0.299 12 A C -2.310 175.329 177.584 0.091 0.000 1.098 12 A CA -1.977 50.059 52.037 -0.001 0.000 0.737 12 A CB 2.053 21.017 19.000 -0.060 0.000 1.312 12 A HN 0.509 nan 8.150 nan 0.000 0.414 13 P HA -0.127 nan 4.420 nan 0.000 0.218 13 P C 0.621 178.013 177.300 0.155 0.000 1.148 13 P CA 1.672 64.851 63.100 0.132 0.000 0.822 13 P CB 0.118 31.902 31.700 0.139 0.000 0.784 14 N N -1.250 117.567 118.700 0.195 0.000 2.238 14 N HA 0.208 4.948 4.740 0.000 0.000 0.222 14 N C 0.162 175.793 175.510 0.203 0.000 1.133 14 N CA -0.072 53.086 53.050 0.180 0.000 0.854 14 N CB 0.233 38.824 38.487 0.174 0.000 1.041 14 N HN -0.018 nan 8.380 nan 0.000 0.510 15 G N 0.283 109.217 108.800 0.224 0.000 1.984 15 G HA2 0.203 4.163 3.960 0.000 0.000 0.313 15 G HA3 0.203 4.163 3.960 0.000 0.000 0.313 15 G C -1.705 173.312 174.900 0.195 0.000 1.632 15 G CA -0.760 44.477 45.100 0.227 0.000 0.963 15 G HN 0.172 nan 8.290 nan 0.000 0.595 16 L N 3.002 124.333 121.223 0.180 0.000 2.375 16 L HA 0.564 4.904 4.340 0.000 0.000 0.276 16 L C 0.842 177.803 176.870 0.151 0.000 1.162 16 L CA 0.920 55.895 54.840 0.225 0.000 0.991 16 L CB 0.065 42.296 42.059 0.286 0.000 1.315 16 L HN 1.255 nan 8.230 nan 0.000 0.431 17 G N 2.184 111.056 108.800 0.119 0.000 2.484 17 G HA2 -0.160 3.800 3.960 0.000 0.000 0.685 17 G HA3 -0.160 3.800 3.960 0.000 0.000 0.685 17 G C 0.092 174.994 174.900 0.005 0.000 1.294 17 G CA -0.404 44.596 45.100 -0.166 0.000 0.879 17 G HN 0.388 nan 8.290 nan 0.000 0.646 18 L N 1.020 122.226 121.223 -0.028 0.000 1.989 18 L HA -0.075 4.265 4.340 0.000 0.000 0.211 18 L C 3.227 180.202 176.870 0.175 0.000 1.071 18 L CA 3.156 58.053 54.840 0.097 0.000 0.749 18 L CB -0.824 41.243 42.059 0.013 0.000 0.890 18 L HN 1.111 nan 8.230 nan 0.000 0.431 19 A N 0.453 123.319 122.820 0.078 0.000 1.865 19 A HA -0.181 4.139 4.320 0.000 0.000 0.217 19 A C -0.108 177.562 177.584 0.143 0.000 1.191 19 A CA 2.044 54.149 52.037 0.112 0.000 0.623 19 A CB -1.988 17.036 19.000 0.040 0.000 0.826 19 A HN 0.400 nan 8.150 nan 0.000 0.444 20 P HA -0.140 nan 4.420 nan 0.000 0.218 20 P C 1.418 178.810 177.300 0.153 0.000 1.149 20 P CA 1.171 64.336 63.100 0.109 0.000 0.817 20 P CB -0.147 31.612 31.700 0.098 0.000 0.785 21 Y N -0.882 119.479 120.300 0.101 0.000 2.133 21 Y HA -0.156 4.394 4.550 0.000 0.000 0.287 21 Y C 2.319 178.326 175.900 0.178 0.000 1.134 21 Y CA 1.254 59.430 58.100 0.126 0.000 1.133 21 Y CB -1.126 37.412 38.460 0.131 0.000 0.987 21 Y HN 0.000 nan 8.280 nan 0.000 0.502 22 W N 0.375 121.581 121.300 -0.157 0.000 2.363 22 W HA -0.235 4.425 4.660 0.000 0.000 0.296 22 W C 2.479 178.893 176.519 -0.176 0.000 1.212 22 W CA 1.854 59.063 57.345 -0.226 0.000 1.260 22 W CB -0.516 28.922 29.460 -0.037 0.000 1.131 22 W HN 0.299 nan 8.180 nan 0.000 0.530 23 S N 0.674 116.332 115.700 -0.070 0.000 2.368 23 S HA -0.166 4.304 4.470 0.000 0.000 0.225 23 S C 2.055 176.521 174.600 -0.225 0.000 1.030 23 S CA 1.895 59.998 58.200 -0.161 0.000 0.999 23 S CB -0.600 62.581 63.200 -0.032 0.000 0.844 23 S HN 0.267 nan 8.310 nan 0.000 0.459 24 A N 0.979 123.693 122.820 -0.176 0.000 1.877 24 A HA 0.007 4.327 4.320 0.000 0.000 0.216 24 A C 2.375 179.809 177.584 -0.250 0.000 1.186 24 A CA 1.802 53.742 52.037 -0.162 0.000 0.620 24 A CB -1.219 17.737 19.000 -0.073 0.000 0.822 24 A HN 0.454 nan 8.150 nan 0.000 0.443 25 V N 0.410 120.081 119.914 -0.405 0.000 2.252 25 V HA -0.302 3.818 4.120 0.000 0.000 0.249 25 V C 2.554 178.390 176.094 -0.431 0.000 1.056 25 V CA 2.148 64.189 62.300 -0.432 0.000 1.022 25 V CB -0.797 30.662 31.823 -0.606 0.000 0.641 25 V HN 0.587 nan 8.190 nan 0.000 0.445 26 L N -0.092 120.759 121.223 -0.620 0.000 2.191 26 L HA -0.169 4.171 4.340 0.000 0.000 0.212 26 L C 2.001 178.693 176.870 -0.296 0.000 1.103 26 L CA 1.784 56.309 54.840 -0.525 0.000 0.769 26 L CB -0.513 41.155 42.059 -0.653 0.000 0.908 26 L HN 0.432 nan 8.230 nan 0.000 0.438 27 D N -0.451 119.801 120.400 -0.246 0.000 2.349 27 D HA 0.091 4.731 4.640 0.000 0.000 0.214 27 D C 1.394 177.621 176.300 -0.123 0.000 1.063 27 D CA 0.668 54.573 54.000 -0.157 0.000 0.847 27 D CB 0.334 41.055 40.800 -0.131 0.000 0.933 27 D HN 0.232 nan 8.370 nan 0.000 0.513 28 G N 1.240 109.959 108.800 -0.134 0.000 2.160 28 G HA2 -0.336 3.624 3.960 0.000 0.000 0.251 28 G HA3 -0.336 3.624 3.960 0.000 0.000 0.251 28 G C 0.183 175.051 174.900 -0.053 0.000 1.008 28 G CA -0.014 45.039 45.100 -0.079 0.000 0.724 28 G HN 0.352 nan 8.290 nan 0.000 0.514 29 R N 0.645 121.094 120.500 -0.085 0.000 2.267 29 R HA 0.426 4.766 4.340 0.000 0.000 0.319 29 R C 0.818 177.088 176.300 -0.050 0.000 1.067 29 R CA -0.149 55.886 56.100 -0.109 0.000 0.936 29 R CB 0.303 30.540 30.300 -0.106 0.000 1.006 29 R HN 0.768 nan 8.270 nan 0.000 0.452 30 H N -0.493 118.590 119.070 0.022 0.000 2.517 30 H HA 0.442 4.998 4.556 0.000 0.000 0.346 30 H C 0.779 176.149 175.328 0.069 0.000 1.222 30 H CA -1.046 55.036 56.048 0.056 0.000 1.314 30 H CB 1.101 30.904 29.762 0.068 0.000 1.609 30 H HN 0.616 nan 8.280 nan 0.000 0.571 31 G N 0.940 109.936 108.800 0.327 0.000 3.805 31 G HA2 0.281 4.241 3.960 0.000 0.000 0.290 31 G HA3 0.281 4.241 3.960 0.000 0.000 0.290 31 G C -0.732 174.334 174.900 0.277 0.000 1.077 31 G CA -0.325 44.919 45.100 0.240 0.000 0.852 31 G HN 0.312 nan 8.290 nan 0.000 0.531 32 L N 0.926 122.418 121.223 0.448 0.000 2.375 32 L HA 0.837 5.177 4.340 0.000 0.000 0.271 32 L C 0.764 177.751 176.870 0.196 0.000 1.107 32 L CA -0.098 54.863 54.840 0.203 0.000 0.806 32 L CB 1.292 43.321 42.059 -0.051 0.000 1.146 32 L HN 0.185 nan 8.230 nan 0.000 0.447 33 G N 1.360 110.221 108.800 0.101 0.000 2.349 33 G HA2 0.480 4.440 3.960 0.000 0.000 0.294 33 G HA3 0.480 4.440 3.960 0.000 0.000 0.294 33 G C -3.252 171.655 174.900 0.011 0.000 1.380 33 G CA -0.805 44.338 45.100 0.072 0.000 0.811 33 G HN 0.300 nan 8.290 nan 0.000 0.519 34 P HA 0.316 nan 4.420 nan 0.000 0.269 34 P C 0.190 177.394 177.300 -0.159 0.000 1.209 34 P CA -0.329 62.724 63.100 -0.079 0.000 0.776 34 P CB 0.927 32.587 31.700 -0.066 0.000 0.876 35 V N 2.801 122.529 119.914 -0.310 0.000 2.637 35 V HA 0.089 4.209 4.120 0.000 0.000 0.296 35 V C 1.459 177.296 176.094 -0.429 0.000 1.046 35 V CA 1.077 63.094 62.300 -0.471 0.000 1.066 35 V CB 0.544 31.801 31.823 -0.943 0.000 0.968 35 V HN 0.800 nan 8.190 nan 0.000 0.483 36 T N 1.181 115.545 114.554 -0.316 0.000 3.043 36 T HA 0.144 4.494 4.350 0.000 0.000 0.272 36 T C 1.324 175.917 174.700 -0.178 0.000 0.990 36 T CA -0.441 61.527 62.100 -0.219 0.000 0.897 36 T CB 0.094 68.901 68.868 -0.102 0.000 1.111 36 T HN 0.447 nan 8.240 nan 0.000 0.529 37 R N 1.108 121.474 120.500 -0.223 0.000 2.237 37 R HA 0.253 4.593 4.340 0.000 0.000 0.219 37 R C 0.209 176.611 176.300 0.169 0.000 1.080 37 R CA 0.607 56.714 56.100 0.012 0.000 0.995 37 R CB -0.599 29.800 30.300 0.165 0.000 0.875 37 R HN 0.706 nan 8.270 nan 0.000 0.462 38 F N -3.581 116.363 119.950 -0.010 0.000 2.926 38 F HA 0.289 4.816 4.527 0.000 0.000 0.321 38 F C -1.084 174.722 175.800 0.011 0.000 1.168 38 F CA -1.872 56.142 58.000 0.023 0.000 0.890 38 F CB 0.436 39.478 39.000 0.071 0.000 1.357 38 F HN -0.353 nan 8.300 nan 0.000 0.468 39 D N 1.614 122.172 120.400 0.264 0.000 2.416 39 D HA 0.253 4.893 4.640 0.000 0.000 0.240 39 D C 1.184 177.590 176.300 0.175 0.000 1.250 39 D CA 0.105 54.172 54.000 0.113 0.000 0.967 39 D CB 1.127 41.991 40.800 0.106 0.000 1.059 39 D HN 0.661 nan 8.370 nan 0.000 0.512 40 V N 1.717 121.581 119.914 -0.083 0.000 2.871 40 V HA -0.120 4.000 4.120 0.000 0.000 0.256 40 V C 2.173 178.334 176.094 0.111 0.000 1.082 40 V CA 1.153 63.489 62.300 0.059 0.000 1.105 40 V CB -1.022 30.610 31.823 -0.318 0.000 0.713 40 V HN 0.508 nan 8.190 nan 0.000 0.473 41 S N 2.842 118.544 115.700 0.004 0.000 2.441 41 S HA -0.289 4.181 4.470 0.000 0.000 0.242 41 S C 1.945 176.525 174.600 -0.034 0.000 1.018 41 S CA 1.729 59.927 58.200 -0.003 0.000 0.988 41 S CB -0.850 62.338 63.200 -0.020 0.000 0.778 41 S HN 0.883 nan 8.310 nan 0.000 0.498 42 R N -0.498 119.913 120.500 -0.148 0.000 2.310 42 R HA 0.207 4.547 4.340 0.000 0.000 0.202 42 R C -0.571 175.488 176.300 -0.402 0.000 0.933 42 R CA -0.063 55.854 56.100 -0.304 0.000 1.054 42 R CB -0.350 29.693 30.300 -0.428 0.000 0.985 42 R HN 0.484 nan 8.270 nan 0.000 0.489 43 Y N 0.367 120.776 120.300 0.181 0.000 2.549 43 Y HA 0.380 4.930 4.550 0.000 0.000 0.339 43 Y C -1.518 174.498 175.900 0.194 0.000 1.053 43 Y CA -3.119 55.118 58.100 0.229 0.000 1.105 43 Y CB 1.240 39.952 38.460 0.420 0.000 1.258 43 Y HN -0.230 nan 8.280 nan 0.000 0.478 44 P HA -0.053 nan 4.420 nan 0.000 0.216 44 P C -0.408 177.018 177.300 0.211 0.000 1.153 44 P CA 1.340 64.557 63.100 0.194 0.000 0.848 44 P CB 0.208 31.984 31.700 0.127 0.000 0.787 45 A N -0.539 122.465 122.820 0.307 0.000 2.290 45 A HA 0.475 4.795 4.320 0.000 0.000 0.310 45 A C 0.900 178.852 177.584 0.613 0.000 1.202 45 A CA 0.102 52.350 52.037 0.351 0.000 0.837 45 A CB 0.356 19.451 19.000 0.158 0.000 1.139 45 A HN 0.205 nan 8.150 nan 0.000 0.509 46 T N 0.122 114.908 114.554 0.386 0.000 2.958 46 T HA 0.322 4.672 4.350 0.000 0.000 0.256 46 T C 0.289 175.033 174.700 0.073 0.000 0.983 46 T CA 0.040 62.250 62.100 0.183 0.000 0.924 46 T CB -0.429 68.488 68.868 0.083 0.000 1.136 46 T HN 0.361 nan 8.240 nan 0.000 0.506 47 L N 2.061 123.398 121.223 0.191 0.000 2.325 47 L HA 0.838 5.178 4.340 0.000 0.000 0.279 47 L C 0.053 177.061 176.870 0.230 0.000 1.054 47 L CA -0.871 54.044 54.840 0.126 0.000 0.804 47 L CB 1.442 43.557 42.059 0.093 0.000 1.200 47 L HN 0.381 nan 8.230 nan 0.000 0.436 48 A N 1.281 124.175 122.820 0.124 0.000 2.610 48 A HA 0.712 5.032 4.320 0.000 0.000 0.291 48 A C -0.509 177.146 177.584 0.118 0.000 1.086 48 A CA -0.295 51.853 52.037 0.185 0.000 0.677 48 A CB 1.380 20.510 19.000 0.217 0.000 1.278 48 A HN 0.709 nan 8.150 nan 0.000 0.414 49 G N 0.590 109.471 108.800 0.135 0.000 2.571 49 G HA2 0.514 4.474 3.960 0.000 0.000 0.327 49 G HA3 0.514 4.474 3.960 0.000 0.000 0.327 49 G C -0.400 174.570 174.900 0.118 0.000 1.008 49 G CA -0.120 45.055 45.100 0.124 0.000 1.136 49 G HN 0.619 nan 8.290 nan 0.000 0.444 50 Q N 1.268 121.128 119.800 0.101 0.000 2.245 50 Q HA 0.399 4.739 4.340 0.000 0.000 0.256 50 Q C -0.193 175.869 176.000 0.104 0.000 0.942 50 Q CA -0.558 55.301 55.803 0.094 0.000 0.896 50 Q CB 2.611 31.386 28.738 0.062 0.000 1.272 50 Q HN 0.501 nan 8.270 nan 0.000 0.442 51 I N 2.548 123.184 120.570 0.110 0.000 2.301 51 I HA 0.079 4.249 4.170 0.000 0.000 0.292 51 I C -0.033 176.179 176.117 0.158 0.000 1.046 51 I CA -0.058 61.318 61.300 0.125 0.000 1.282 51 I CB 0.731 38.787 38.000 0.094 0.000 1.409 51 I HN 0.573 nan 8.210 nan 0.000 0.484 52 D N 4.345 124.834 120.400 0.148 0.000 2.402 52 D HA 0.021 4.661 4.640 0.000 0.000 0.216 52 D C 0.330 176.725 176.300 0.159 0.000 1.128 52 D CA 0.297 54.381 54.000 0.140 0.000 0.833 52 D CB 0.479 41.337 40.800 0.096 0.000 0.971 52 D HN 0.608 nan 8.370 nan 0.000 0.503 53 D N -0.272 120.252 120.400 0.207 0.000 2.650 53 D HA 0.017 4.657 4.640 0.000 0.000 0.265 53 D C -0.339 176.155 176.300 0.323 0.000 1.339 53 D CA -0.659 53.471 54.000 0.217 0.000 0.816 53 D CB -0.806 40.106 40.800 0.186 0.000 1.091 53 D HN -0.050 nan 8.370 nan 0.000 0.483 54 F N 2.035 122.088 119.950 0.172 0.000 2.403 54 F HA 0.353 4.880 4.527 0.000 0.000 0.355 54 F C -0.960 174.991 175.800 0.252 0.000 1.119 54 F CA -0.935 57.184 58.000 0.198 0.000 1.007 54 F CB 1.122 40.180 39.000 0.096 0.000 1.194 54 F HN 0.025 nan 8.300 nan 0.000 0.443 55 H N 6.391 125.231 119.070 -0.384 0.000 2.691 55 H HA 0.422 4.978 4.556 0.000 0.000 0.281 55 H C 0.761 175.725 175.328 -0.606 0.000 1.121 55 H CA 0.148 55.973 56.048 -0.371 0.000 1.254 55 H CB 1.633 31.307 29.762 -0.147 0.000 1.390 55 H HN 0.931 nan 8.280 nan 0.000 0.491 56 A N 6.577 128.773 122.820 -1.039 0.000 1.915 56 A HA -0.178 4.142 4.320 0.000 0.000 0.220 56 A C -0.578 176.739 177.584 -0.446 0.000 1.198 56 A CA 1.440 53.034 52.037 -0.739 0.000 0.647 56 A CB -1.321 17.498 19.000 -0.302 0.000 0.825 56 A HN 0.578 nan 8.150 nan 0.000 0.456 57 P HA -0.122 nan 4.420 nan 0.000 0.220 57 P C 0.385 177.551 177.300 -0.224 0.000 1.144 57 P CA 1.492 64.374 63.100 -0.363 0.000 0.800 57 P CB -0.080 31.362 31.700 -0.430 0.000 0.772 58 D N -3.010 117.239 120.400 -0.252 0.000 2.348 58 D HA -0.027 4.613 4.640 0.000 0.000 0.211 58 D C 1.470 177.549 176.300 -0.369 0.000 0.998 58 D CA 0.852 54.703 54.000 -0.247 0.000 0.873 58 D CB -0.122 40.524 40.800 -0.256 0.000 0.925 58 D HN 0.393 nan 8.370 nan 0.000 0.524 59 H N -0.896 118.114 119.070 -0.099 0.000 2.800 59 H HA 0.183 4.739 4.556 0.000 0.000 0.257 59 H C 0.603 175.906 175.328 -0.042 0.000 0.967 59 H CA 0.021 56.051 56.048 -0.030 0.000 1.192 59 H CB 1.861 31.643 29.762 0.034 0.000 1.441 59 H HN -0.018 nan 8.280 nan 0.000 0.461 60 I N 3.105 123.703 120.570 0.047 0.000 2.392 60 I HA 0.278 4.448 4.170 0.000 0.000 0.295 60 I C -2.141 173.959 176.117 -0.029 0.000 0.985 60 I CA -2.833 58.473 61.300 0.010 0.000 1.221 60 I CB 1.207 39.217 38.000 0.016 0.000 1.366 60 I HN -0.196 nan 8.210 nan 0.000 0.467 61 P HA 0.084 nan 4.420 nan 0.000 0.267 61 P C 1.101 178.378 177.300 -0.038 0.000 1.200 61 P CA 0.053 63.133 63.100 -0.033 0.000 0.772 61 P CB 0.683 32.361 31.700 -0.035 0.000 0.855 62 G N 2.338 111.118 108.800 -0.033 0.000 2.450 62 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 62 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 62 G C 1.547 176.430 174.900 -0.027 0.000 1.130 62 G CA 0.437 45.520 45.100 -0.030 0.000 0.760 62 G HN 0.483 nan 8.290 nan 0.000 0.557 63 R N -0.135 120.350 120.500 -0.026 0.000 2.105 63 R HA 0.061 4.401 4.340 0.000 0.000 0.239 63 R C 2.307 178.571 176.300 -0.060 0.000 1.135 63 R CA 1.003 57.087 56.100 -0.026 0.000 0.967 63 R CB -0.259 30.029 30.300 -0.020 0.000 0.861 63 R HN 0.416 nan 8.270 nan 0.000 0.442 64 L N 0.309 121.493 121.223 -0.064 0.000 2.270 64 L HA -0.041 4.299 4.340 0.000 0.000 0.210 64 L C 2.196 179.011 176.870 -0.091 0.000 1.104 64 L CA 0.265 55.055 54.840 -0.084 0.000 0.804 64 L CB -0.221 41.802 42.059 -0.060 0.000 0.937 64 L HN 0.221 nan 8.230 nan 0.000 0.450 65 L N 0.380 121.565 121.223 -0.063 0.000 2.021 65 L HA -0.210 4.130 4.340 0.000 0.000 0.215 65 L C -0.092 176.761 176.870 -0.028 0.000 1.074 65 L CA 1.763 56.580 54.840 -0.039 0.000 0.760 65 L CB -1.955 40.081 42.059 -0.039 0.000 0.889 65 L HN 0.269 nan 8.230 nan 0.000 0.433 66 P HA -0.190 nan 4.420 nan 0.000 0.218 66 P C 0.903 178.112 177.300 -0.152 0.000 1.149 66 P CA 1.247 64.333 63.100 -0.024 0.000 0.817 66 P CB -0.078 31.630 31.700 0.014 0.000 0.785 67 Q N -0.840 118.650 119.800 -0.516 0.000 2.220 67 Q HA 0.152 4.492 4.340 0.000 0.000 0.205 67 Q C -0.262 175.516 176.000 -0.369 0.000 0.865 67 Q CA -0.062 55.318 55.803 -0.704 0.000 0.960 67 Q CB -0.293 27.850 28.738 -0.991 0.000 1.097 67 Q HN 0.102 nan 8.270 nan 0.000 0.493 68 T N -2.348 112.107 114.554 -0.163 0.000 2.861 68 T HA 0.411 4.761 4.350 0.000 0.000 0.287 68 T C -0.888 173.839 174.700 0.044 0.000 1.003 68 T CA -0.893 61.153 62.100 -0.090 0.000 0.977 68 T CB 2.106 70.961 68.868 -0.023 0.000 0.996 68 T HN 0.149 nan 8.240 nan 0.000 0.448 69 D N 2.196 122.615 120.400 0.032 0.000 2.358 69 D HA 0.338 4.978 4.640 0.000 0.000 0.244 69 D C -1.336 175.056 176.300 0.152 0.000 1.163 69 D CA -1.939 52.166 54.000 0.175 0.000 0.945 69 D CB 0.993 41.882 40.800 0.148 0.000 1.152 69 D HN 0.196 nan 8.370 nan 0.000 0.451 70 P HA -0.151 nan 4.420 nan 0.000 0.216 70 P C 1.132 178.490 177.300 0.096 0.000 1.150 70 P CA 1.422 64.625 63.100 0.171 0.000 0.837 70 P CB -0.046 31.765 31.700 0.185 0.000 0.786 71 S N -1.822 113.926 115.700 0.080 0.000 2.368 71 S HA -0.149 4.321 4.470 0.000 0.000 0.225 71 S C 1.929 176.517 174.600 -0.021 0.000 1.030 71 S CA 1.969 60.182 58.200 0.022 0.000 0.999 71 S CB -1.971 61.254 63.200 0.042 0.000 0.844 71 S HN 0.097 nan 8.310 nan 0.000 0.459 72 T N 2.297 116.851 114.554 0.001 0.000 2.746 72 T HA -0.000 4.350 4.350 0.000 0.000 0.267 72 T C 1.984 176.669 174.700 -0.025 0.000 1.039 72 T CA 1.399 63.487 62.100 -0.020 0.000 1.142 72 T CB -0.271 68.592 68.868 -0.009 0.000 0.866 72 T HN 0.456 nan 8.240 nan 0.000 0.444 73 R N 0.553 121.066 120.500 0.021 0.000 2.081 73 R HA 0.030 4.370 4.340 0.000 0.000 0.235 73 R C 2.446 178.712 176.300 -0.057 0.000 1.131 73 R CA 1.088 57.235 56.100 0.078 0.000 0.960 73 R CB -0.577 29.880 30.300 0.260 0.000 0.856 73 R HN 0.350 nan 8.270 nan 0.000 0.436 74 L N 0.085 121.164 121.223 -0.240 0.000 2.046 74 L HA -0.158 4.182 4.340 0.000 0.000 0.208 74 L C 2.715 179.394 176.870 -0.319 0.000 1.077 74 L CA 1.247 55.786 54.840 -0.500 0.000 0.747 74 L CB -0.618 41.177 42.059 -0.440 0.000 0.896 74 L HN 0.257 nan 8.230 nan 0.000 0.432 75 A N 0.284 122.991 122.820 -0.188 0.000 1.865 75 A HA -0.189 4.131 4.320 0.000 0.000 0.217 75 A C 2.262 179.767 177.584 -0.132 0.000 1.191 75 A CA 1.555 53.508 52.037 -0.139 0.000 0.623 75 A CB -0.816 18.128 19.000 -0.093 0.000 0.826 75 A HN 0.335 nan 8.150 nan 0.000 0.444 76 L N -0.769 120.390 121.223 -0.108 0.000 2.012 76 L HA -0.201 4.139 4.340 0.000 0.000 0.210 76 L C 2.862 179.642 176.870 -0.150 0.000 1.073 76 L CA 1.916 56.710 54.840 -0.077 0.000 0.748 76 L CB -1.002 41.024 42.059 -0.055 0.000 0.891 76 L HN 0.378 nan 8.230 nan 0.000 0.431 77 T N -0.187 114.206 114.554 -0.268 0.000 2.684 77 T HA -0.204 4.146 4.350 0.000 0.000 0.267 77 T C 1.987 176.257 174.700 -0.715 0.000 1.036 77 T CA 1.426 63.190 62.100 -0.560 0.000 1.148 77 T CB -0.295 68.156 68.868 -0.695 0.000 0.863 77 T HN 0.465 nan 8.240 nan 0.000 0.436 78 A N 1.422 123.973 122.820 -0.450 0.000 1.902 78 A HA 0.126 4.446 4.320 0.000 0.000 0.217 78 A C 2.647 180.182 177.584 -0.081 0.000 1.181 78 A CA 1.920 53.839 52.037 -0.196 0.000 0.623 78 A CB -1.132 17.789 19.000 -0.132 0.000 0.818 78 A HN 0.514 nan 8.150 nan 0.000 0.443 79 A N -0.051 122.712 122.820 -0.095 0.000 1.902 79 A HA -0.204 4.116 4.320 0.000 0.000 0.217 79 A C 1.841 179.394 177.584 -0.051 0.000 1.181 79 A CA 2.194 54.202 52.037 -0.049 0.000 0.623 79 A CB -0.762 18.236 19.000 -0.003 0.000 0.818 79 A HN 0.572 nan 8.150 nan 0.000 0.443 80 D N -1.614 118.769 120.400 -0.029 0.000 2.117 80 D HA -0.192 4.448 4.640 0.000 0.000 0.197 80 D C 1.656 178.026 176.300 0.116 0.000 0.987 80 D CA 1.362 55.374 54.000 0.020 0.000 0.829 80 D CB -0.183 40.631 40.800 0.023 0.000 0.961 80 D HN 0.558 nan 8.370 nan 0.000 0.460 81 W N 0.907 122.215 121.300 0.013 0.000 2.388 81 W HA 0.135 4.796 4.660 0.000 0.000 0.294 81 W C 2.483 178.994 176.519 -0.015 0.000 1.212 81 W CA 0.949 58.300 57.345 0.010 0.000 1.271 81 W CB -1.213 28.252 29.460 0.008 0.000 1.126 81 W HN 0.094 nan 8.180 nan 0.000 0.535 82 A N -0.109 122.821 122.820 0.183 0.000 1.930 82 A HA -0.117 4.203 4.320 0.000 0.000 0.217 82 A C 2.156 179.759 177.584 0.032 0.000 1.175 82 A CA 1.297 53.379 52.037 0.075 0.000 0.627 82 A CB -0.898 18.108 19.000 0.011 0.000 0.815 82 A HN 0.219 nan 8.150 nan 0.000 0.443 83 L N -0.252 120.962 121.223 -0.016 0.000 2.072 83 L HA -0.232 4.108 4.340 0.000 0.000 0.205 83 L C 3.001 179.872 176.870 0.001 0.000 1.079 83 L CA 1.642 56.447 54.840 -0.058 0.000 0.752 83 L CB -0.533 41.415 42.059 -0.184 0.000 0.906 83 L HN 0.709 nan 8.230 nan 0.000 0.436 84 Q N -0.560 119.273 119.800 0.054 0.000 2.172 84 Q HA -0.227 4.113 4.340 0.000 0.000 0.200 84 Q C 1.556 177.592 176.000 0.061 0.000 0.964 84 Q CA 1.619 57.462 55.803 0.068 0.000 0.855 84 Q CB -0.384 28.422 28.738 0.113 0.000 0.918 84 Q HN 0.332 nan 8.270 nan 0.000 0.444 85 D N 1.485 121.932 120.400 0.078 0.000 2.144 85 D HA -0.113 4.527 4.640 0.000 0.000 0.199 85 D C 1.593 177.926 176.300 0.056 0.000 0.984 85 D CA 1.596 55.641 54.000 0.074 0.000 0.834 85 D CB -0.124 40.743 40.800 0.112 0.000 0.955 85 D HN 0.404 nan 8.370 nan 0.000 0.465 86 A N -0.652 122.194 122.820 0.042 0.000 2.251 86 A HA 0.195 4.515 4.320 0.000 0.000 0.209 86 A C 0.760 178.339 177.584 -0.010 0.000 1.187 86 A CA 0.309 52.352 52.037 0.010 0.000 0.823 86 A CB -0.168 18.832 19.000 -0.001 0.000 0.846 86 A HN 0.133 nan 8.150 nan 0.000 0.486 87 K N -1.893 118.509 120.400 0.003 0.000 3.071 87 K HA -0.183 4.137 4.320 0.000 0.000 0.265 87 K C -0.042 176.553 176.600 -0.008 0.000 1.060 87 K CA 0.944 57.232 56.287 0.002 0.000 0.767 87 K CB -2.420 30.079 32.500 -0.002 0.000 1.241 87 K HN 0.794 nan 8.250 nan 0.000 0.486 88 A N 1.012 123.823 122.820 -0.015 0.000 2.258 88 A HA 0.470 4.790 4.320 0.000 0.000 0.316 88 A C -0.732 176.839 177.584 -0.022 0.000 1.279 88 A CA -0.520 51.502 52.037 -0.025 0.000 0.876 88 A CB 0.777 19.753 19.000 -0.040 0.000 1.170 88 A HN 0.184 nan 8.150 nan 0.000 0.520 89 D N 3.881 124.275 120.400 -0.010 0.000 2.412 89 D HA 0.416 5.056 4.640 0.000 0.000 0.224 89 D C -1.794 174.506 176.300 0.001 0.000 1.093 89 D CA -1.983 52.018 54.000 0.002 0.000 0.850 89 D CB 1.531 42.337 40.800 0.011 0.000 1.046 89 D HN 0.149 nan 8.370 nan 0.000 0.507 90 P HA -0.140 nan 4.420 nan 0.000 0.216 90 P C 0.770 178.077 177.300 0.012 0.000 1.150 90 P CA 1.104 64.212 63.100 0.014 0.000 0.843 90 P CB 0.302 32.038 31.700 0.061 0.000 0.787 91 E N -1.022 119.190 120.200 0.019 0.000 2.268 91 E HA -0.098 4.252 4.350 0.000 0.000 0.195 91 E C 1.706 178.306 176.600 0.000 0.000 0.995 91 E CA 0.890 57.294 56.400 0.007 0.000 0.836 91 E CB -0.338 29.370 29.700 0.012 0.000 0.763 91 E HN 0.143 nan 8.360 nan 0.000 0.491 92 S N -0.116 115.586 115.700 0.002 0.000 2.575 92 S HA 0.135 4.605 4.470 0.000 0.000 0.215 92 S C 0.373 174.971 174.600 -0.004 0.000 0.966 92 S CA -0.224 57.976 58.200 -0.000 0.000 0.911 92 S CB 0.152 63.353 63.200 0.003 0.000 0.780 92 S HN 0.022 nan 8.310 nan 0.000 0.514 93 L N 0.747 121.966 121.223 -0.007 0.000 2.303 93 L HA 0.475 4.815 4.340 0.000 0.000 0.266 93 L C -0.014 176.847 176.870 -0.015 0.000 1.011 93 L CA -0.976 53.859 54.840 -0.009 0.000 0.818 93 L CB 1.765 43.818 42.059 -0.010 0.000 1.326 93 L HN -0.130 nan 8.230 nan 0.000 0.435 94 T N 0.790 115.340 114.554 -0.008 0.000 2.769 94 T HA -0.004 4.346 4.350 0.000 0.000 0.293 94 T C 0.704 175.382 174.700 -0.036 0.000 0.931 94 T CA -0.420 61.673 62.100 -0.012 0.000 1.139 94 T CB 0.478 69.362 68.868 0.027 0.000 0.881 94 T HN 0.714 nan 8.240 nan 0.000 0.532 95 D N 3.309 123.640 120.400 -0.114 0.000 2.154 95 D HA -0.281 4.359 4.640 0.000 0.000 0.190 95 D C 1.310 177.528 176.300 -0.136 0.000 1.003 95 D CA 1.857 55.751 54.000 -0.177 0.000 0.849 95 D CB -0.541 40.066 40.800 -0.322 0.000 0.942 95 D HN 0.638 nan 8.370 nan 0.000 0.446 96 Y N 0.780 121.080 120.300 0.001 0.000 2.574 96 Y HA -0.004 4.546 4.550 0.000 0.000 0.294 96 Y C 1.465 177.364 175.900 -0.002 0.000 1.142 96 Y CA 0.825 58.925 58.100 -0.001 0.000 1.314 96 Y CB -0.275 38.184 38.460 -0.001 0.000 0.991 96 Y HN 0.025 nan 8.280 nan 0.000 0.555 97 D N -0.374 120.098 120.400 0.120 0.000 2.328 97 D HA 0.094 4.734 4.640 0.000 0.000 0.226 97 D C -0.008 176.317 176.300 0.040 0.000 1.066 97 D CA 0.531 54.574 54.000 0.071 0.000 0.861 97 D CB -0.027 40.801 40.800 0.046 0.000 0.912 97 D HN 0.269 nan 8.370 nan 0.000 0.521 98 M N 0.319 119.942 119.600 0.038 0.000 2.142 98 M HA 0.458 4.938 4.480 0.000 0.000 0.299 98 M C 0.305 176.622 176.300 0.028 0.000 0.960 98 M CA -0.572 54.740 55.300 0.019 0.000 0.920 98 M CB 2.745 35.347 32.600 0.003 0.000 1.541 98 M HN -0.222 nan 8.290 nan 0.000 0.429 99 G N 1.683 110.498 108.800 0.024 0.000 2.552 99 G HA2 0.804 4.764 3.960 0.000 0.000 0.324 99 G HA3 0.804 4.764 3.960 0.000 0.000 0.324 99 G C -1.337 173.571 174.900 0.013 0.000 1.217 99 G CA -0.626 44.491 45.100 0.028 0.000 0.989 99 G HN 0.486 nan 8.290 nan 0.000 0.490 100 V N 0.038 119.956 119.914 0.007 0.000 2.569 100 V HA 0.451 4.571 4.120 0.000 0.000 0.301 100 V C -0.729 175.348 176.094 -0.028 0.000 1.044 100 V CA -0.582 61.711 62.300 -0.011 0.000 0.874 100 V CB 1.727 33.542 31.823 -0.013 0.000 1.002 100 V HN 0.539 nan 8.190 nan 0.000 0.424 101 V N 4.447 124.339 119.914 -0.037 0.000 2.409 101 V HA 0.699 4.819 4.120 0.000 0.000 0.290 101 V C 0.223 176.261 176.094 -0.094 0.000 1.017 101 V CA -0.233 62.021 62.300 -0.077 0.000 0.841 101 V CB 1.988 33.792 31.823 -0.033 0.000 1.003 101 V HN 1.031 nan 8.190 nan 0.000 0.426 102 T N 2.022 116.501 114.554 -0.124 0.000 2.926 102 T HA 0.947 5.297 4.350 0.000 0.000 0.289 102 T C -0.355 174.266 174.700 -0.131 0.000 1.054 102 T CA -0.535 61.497 62.100 -0.113 0.000 1.015 102 T CB 2.374 71.179 68.868 -0.106 0.000 1.167 102 T HN 0.987 nan 8.240 nan 0.000 0.526 103 A N 1.197 123.951 122.820 -0.109 0.000 2.413 103 A HA 0.836 5.156 4.320 0.000 0.000 0.307 103 A C -0.703 176.827 177.584 -0.089 0.000 1.087 103 A CA -0.853 51.117 52.037 -0.111 0.000 0.750 103 A CB 1.392 20.332 19.000 -0.099 0.000 1.296 103 A HN 0.835 nan 8.150 nan 0.000 0.423 104 N N -0.560 118.091 118.700 -0.082 0.000 2.277 104 N HA 0.662 5.402 4.740 0.000 0.000 0.286 104 N C 0.132 175.625 175.510 -0.027 0.000 1.140 104 N CA 0.312 53.342 53.050 -0.033 0.000 0.799 104 N CB 2.384 40.868 38.487 -0.004 0.000 1.596 104 N HN 0.653 nan 8.380 nan 0.000 0.473 105 A N 0.806 123.619 122.820 -0.011 0.000 1.995 105 A HA 0.173 4.493 4.320 0.000 0.000 0.200 105 A C 1.465 179.031 177.584 -0.029 0.000 1.566 105 A CA 0.451 52.441 52.037 -0.080 0.000 0.895 105 A CB -0.355 18.575 19.000 -0.117 0.000 1.046 105 A HN 0.693 nan 8.150 nan 0.000 0.523 106 C N -0.759 118.523 119.300 -0.030 0.000 2.735 106 C HA 0.535 4.995 4.460 0.000 0.000 0.271 106 C C 1.654 176.744 174.990 0.167 0.000 1.281 106 C CA -0.053 58.962 59.018 -0.006 0.000 1.719 106 C CB -0.848 26.785 27.740 -0.179 0.000 2.024 106 C HN 1.141 nan 8.230 nan 0.000 0.566 107 G N 0.598 109.433 108.800 0.059 0.000 2.642 107 G HA2 0.065 4.025 3.960 0.000 0.000 0.231 107 G HA3 0.065 4.025 3.960 0.000 0.000 0.231 107 G C 0.164 175.097 174.900 0.056 0.000 1.338 107 G CA -0.231 44.752 45.100 -0.195 0.000 0.883 107 G HN 0.917 nan 8.290 nan 0.000 0.570 108 G N -1.057 107.809 108.800 0.109 0.000 3.343 108 G HA2 0.516 4.476 3.960 0.000 0.000 0.279 108 G HA3 0.516 4.476 3.960 0.000 0.000 0.279 108 G C 0.654 175.829 174.900 0.458 0.000 0.919 108 G CA 0.604 45.852 45.100 0.248 0.000 1.812 108 G HN 0.647 nan 8.290 nan 0.000 0.584 109 F N 1.447 121.555 119.950 0.263 0.000 2.146 109 F HA -0.056 4.471 4.527 0.000 0.000 0.298 109 F C 2.166 178.105 175.800 0.233 0.000 1.096 109 F CA 1.651 59.783 58.000 0.220 0.000 1.275 109 F CB 0.124 39.162 39.000 0.063 0.000 1.008 109 F HN 0.507 nan 8.300 nan 0.000 0.480 110 D N -0.835 119.738 120.400 0.290 0.000 2.104 110 D HA -0.299 4.341 4.640 0.000 0.000 0.194 110 D C 2.233 178.626 176.300 0.155 0.000 0.994 110 D CA 1.470 55.603 54.000 0.222 0.000 0.830 110 D CB -0.417 40.522 40.800 0.232 0.000 0.959 110 D HN 0.250 nan 8.370 nan 0.000 0.452 111 F N 0.452 120.447 119.950 0.075 0.000 2.102 111 F HA -0.125 4.402 4.527 0.000 0.000 0.298 111 F C 2.555 178.358 175.800 0.004 0.000 1.105 111 F CA 1.726 59.753 58.000 0.045 0.000 1.239 111 F CB -0.907 38.133 39.000 0.067 0.000 0.991 111 F HN -0.049 nan 8.300 nan 0.000 0.474 112 T N -1.411 113.294 114.554 0.251 0.000 2.833 112 T HA -0.260 4.090 4.350 0.000 0.000 0.269 112 T C 2.080 176.849 174.700 0.116 0.000 1.054 112 T CA 1.745 63.862 62.100 0.027 0.000 1.135 112 T CB -0.666 67.953 68.868 -0.415 0.000 0.869 112 T HN 0.595 nan 8.240 nan 0.000 0.466 113 H N 0.034 119.033 119.070 -0.119 0.000 2.353 113 H HA -0.017 4.539 4.556 0.000 0.000 0.300 113 H C 2.522 177.913 175.328 0.105 0.000 1.090 113 H CA 1.077 57.178 56.048 0.089 0.000 1.327 113 H CB 0.152 29.931 29.762 0.030 0.000 1.383 113 H HN 0.269 nan 8.280 nan 0.000 0.508 114 R N 0.144 120.613 120.500 -0.052 0.000 2.115 114 R HA -0.086 4.254 4.340 0.000 0.000 0.230 114 R C 2.285 178.520 176.300 -0.108 0.000 1.111 114 R CA 1.207 57.198 56.100 -0.180 0.000 0.976 114 R CB 0.109 30.245 30.300 -0.274 0.000 0.870 114 R HN 0.421 nan 8.270 nan 0.000 0.445 115 E N 0.033 120.175 120.200 -0.096 0.000 2.107 115 E HA -0.121 4.229 4.350 0.000 0.000 0.191 115 E C 1.764 178.343 176.600 -0.035 0.000 0.982 115 E CA 0.990 57.322 56.400 -0.114 0.000 0.809 115 E CB -0.154 29.464 29.700 -0.138 0.000 0.756 115 E HN 0.243 nan 8.360 nan 0.000 0.459 116 F N 1.373 121.345 119.950 0.036 0.000 2.102 116 F HA -0.135 4.392 4.527 0.000 0.000 0.298 116 F C 2.668 178.578 175.800 0.182 0.000 1.105 116 F CA 1.378 59.466 58.000 0.146 0.000 1.239 116 F CB -0.197 38.919 39.000 0.193 0.000 0.991 116 F HN -0.041 nan 8.300 nan 0.000 0.474 117 R N 0.675 121.360 120.500 0.307 0.000 2.096 117 R HA -0.161 4.179 4.340 0.000 0.000 0.235 117 R C 2.110 178.473 176.300 0.104 0.000 1.127 117 R CA 1.486 57.690 56.100 0.173 0.000 0.968 117 R CB -0.128 30.195 30.300 0.040 0.000 0.861 117 R HN 0.223 nan 8.270 nan 0.000 0.440 118 K N 0.473 120.890 120.400 0.029 0.000 2.057 118 K HA -0.135 4.185 4.320 0.000 0.000 0.206 118 K C 2.168 178.740 176.600 -0.047 0.000 1.050 118 K CA 1.154 57.424 56.287 -0.028 0.000 0.935 118 K CB -0.207 32.247 32.500 -0.076 0.000 0.715 118 K HN 0.231 nan 8.250 nan 0.000 0.439 119 L N -0.269 120.910 121.223 -0.073 0.000 2.017 119 L HA -0.168 4.172 4.340 0.000 0.000 0.208 119 L C 1.608 178.299 176.870 -0.298 0.000 1.073 119 L CA 1.588 56.290 54.840 -0.230 0.000 0.745 119 L CB -0.130 41.731 42.059 -0.330 0.000 0.894 119 L HN 0.281 nan 8.230 nan 0.000 0.432 120 W N -1.501 119.796 121.300 -0.004 0.000 3.003 120 W HA 0.065 4.725 4.660 0.000 0.000 0.257 120 W C 2.707 179.216 176.519 -0.017 0.000 1.308 120 W CA 0.524 57.867 57.345 -0.005 0.000 1.529 120 W CB 0.009 29.473 29.460 0.007 0.000 1.115 120 W HN 0.082 nan 8.180 nan 0.000 0.659 121 S N -0.257 115.525 115.700 0.136 0.000 2.412 121 S HA -0.063 4.407 4.470 0.000 0.000 0.223 121 S C 1.753 176.366 174.600 0.022 0.000 1.048 121 S CA 1.068 59.313 58.200 0.076 0.000 0.954 121 S CB 0.113 63.341 63.200 0.047 0.000 0.840 121 S HN 0.013 nan 8.310 nan 0.000 0.503 122 E N -0.128 120.062 120.200 -0.017 0.000 2.288 122 E HA 0.407 4.757 4.350 0.000 0.000 0.200 122 E C 0.956 177.513 176.600 -0.072 0.000 0.880 122 E CA 0.727 57.103 56.400 -0.040 0.000 0.971 122 E CB 0.399 30.071 29.700 -0.046 0.000 0.954 122 E HN 0.472 nan 8.360 nan 0.000 0.489 123 G N 1.036 109.767 108.800 -0.116 0.000 2.353 123 G HA2 0.023 3.983 3.960 0.000 0.000 0.308 123 G HA3 0.023 3.983 3.960 0.000 0.000 0.308 123 G C -2.488 172.300 174.900 -0.187 0.000 1.418 123 G CA -0.335 44.665 45.100 -0.166 0.000 0.966 123 G HN -0.204 nan 8.290 nan 0.000 0.638 124 P HA -0.109 nan 4.420 nan 0.000 0.221 124 P C 1.212 178.424 177.300 -0.147 0.000 1.145 124 P CA 1.107 64.087 63.100 -0.200 0.000 0.795 124 P CB 0.150 31.731 31.700 -0.199 0.000 0.775 125 K N 0.263 120.589 120.400 -0.122 0.000 2.439 125 K HA -0.001 4.319 4.320 0.000 0.000 0.197 125 K C 2.035 178.577 176.600 -0.096 0.000 1.041 125 K CA 1.305 57.532 56.287 -0.100 0.000 0.970 125 K CB -0.203 32.248 32.500 -0.082 0.000 0.773 125 K HN 0.243 nan 8.250 nan 0.000 0.479 126 S N -0.152 115.486 115.700 -0.103 0.000 2.575 126 S HA 0.072 4.542 4.470 0.000 0.000 0.215 126 S C 0.676 175.213 174.600 -0.105 0.000 0.966 126 S CA -0.544 57.600 58.200 -0.094 0.000 0.911 126 S CB 0.001 63.151 63.200 -0.084 0.000 0.780 126 S HN -0.131 nan 8.310 nan 0.000 0.514 127 V N 3.081 122.923 119.914 -0.120 0.000 2.585 127 V HA 0.229 4.349 4.120 0.000 0.000 0.296 127 V C 0.928 176.955 176.094 -0.112 0.000 1.035 127 V CA -0.194 62.031 62.300 -0.124 0.000 1.084 127 V CB 1.004 32.740 31.823 -0.145 0.000 0.953 127 V HN 0.577 nan 8.190 nan 0.000 0.483 128 S N 3.646 119.293 115.700 -0.088 0.000 2.563 128 S HA 0.039 4.509 4.470 0.000 0.000 0.284 128 S C 1.087 175.592 174.600 -0.159 0.000 1.331 128 S CA -0.135 58.017 58.200 -0.079 0.000 1.047 128 S CB 1.153 64.409 63.200 0.093 0.000 0.859 128 S HN 0.982 nan 8.310 nan 0.000 0.514 129 V N 3.271 122.974 119.914 -0.352 0.000 3.510 129 V HA 0.148 4.268 4.120 0.000 0.000 0.270 129 V C 0.644 176.480 176.094 -0.430 0.000 1.201 129 V CA 0.807 62.870 62.300 -0.395 0.000 1.166 129 V CB -1.604 29.937 31.823 -0.470 0.000 0.825 129 V HN 0.902 nan 8.190 nan 0.000 0.484 130 Y N 0.002 120.208 120.300 -0.156 0.000 2.442 130 Y HA 0.361 4.911 4.550 0.000 0.000 0.250 130 Y C 2.220 177.701 175.900 -0.699 0.000 1.113 130 Y CA 0.049 57.796 58.100 -0.587 0.000 1.273 130 Y CB -0.077 38.098 38.460 -0.475 0.000 1.138 130 Y HN 0.346 nan 8.280 nan 0.000 0.522 131 E N 1.335 121.481 120.200 -0.090 0.000 2.209 131 E HA -0.180 4.170 4.350 0.000 0.000 0.196 131 E C 1.999 178.524 176.600 -0.125 0.000 0.993 131 E CA 1.655 58.055 56.400 0.001 0.000 0.819 131 E CB -0.211 29.524 29.700 0.058 0.000 0.745 131 E HN 0.340 nan 8.360 nan 0.000 0.477 132 S N -0.828 114.762 115.700 -0.184 0.000 2.442 132 S HA -0.137 4.333 4.470 0.000 0.000 0.236 132 S C 1.470 175.939 174.600 -0.218 0.000 1.007 132 S CA 1.042 59.165 58.200 -0.128 0.000 0.965 132 S CB -0.652 62.523 63.200 -0.042 0.000 0.773 132 S HN 0.536 nan 8.310 nan 0.000 0.504 133 F N -2.244 117.552 119.950 -0.257 0.000 2.974 133 F HA 0.778 5.305 4.527 0.000 0.000 0.357 133 F C 1.484 177.250 175.800 -0.057 0.000 1.114 133 F CA -0.420 57.303 58.000 -0.461 0.000 1.099 133 F CB -0.042 38.756 39.000 -0.337 0.000 1.205 133 F HN 0.142 nan 8.300 nan 0.000 0.535 134 A N 0.105 122.648 122.820 -0.462 0.000 2.123 134 A HA 0.074 4.394 4.320 0.000 0.000 0.214 134 A C 1.711 179.236 177.584 -0.099 0.000 1.152 134 A CA 1.097 52.868 52.037 -0.442 0.000 0.728 134 A CB -0.847 17.366 19.000 -1.310 0.000 0.814 134 A HN 0.754 nan 8.150 nan 0.000 0.464 135 W N 0.793 122.034 121.300 -0.099 0.000 2.780 135 W HA 0.265 4.925 4.660 0.000 0.000 0.272 135 W C 0.432 176.942 176.519 -0.015 0.000 1.116 135 W CA 0.041 57.373 57.345 -0.023 0.000 1.600 135 W CB -0.517 28.941 29.460 -0.004 0.000 1.086 135 W HN 0.249 nan 8.180 nan 0.000 0.584 136 F N 1.514 120.977 119.950 -0.812 0.000 2.637 136 F HA -0.053 4.474 4.527 0.000 0.000 0.372 136 F C 0.678 175.958 175.800 -0.867 0.000 1.107 136 F CA -0.913 56.395 58.000 -1.154 0.000 1.325 136 F CB -0.977 37.723 39.000 -0.500 0.000 1.016 136 F HN 0.146 nan 8.300 nan 0.000 0.593 137 Y N 2.403 122.330 120.300 -0.622 0.000 2.446 137 Y HA -0.061 4.489 4.550 0.000 0.000 0.287 137 Y C 2.291 177.831 175.900 -0.601 0.000 1.159 137 Y CA 1.452 59.246 58.100 -0.511 0.000 1.297 137 Y CB -1.017 37.220 38.460 -0.371 0.000 0.974 137 Y HN 0.770 nan 8.280 nan 0.000 0.557 138 A N -0.640 121.621 122.820 -0.931 0.000 2.251 138 A HA 0.053 4.373 4.320 0.000 0.000 0.209 138 A C 2.263 179.370 177.584 -0.795 0.000 1.187 138 A CA 0.636 52.174 52.037 -0.831 0.000 0.823 138 A CB -0.856 17.666 19.000 -0.796 0.000 0.846 138 A HN 0.316 nan 8.150 nan 0.000 0.486 139 V N 1.062 120.454 119.914 -0.870 0.000 2.317 139 V HA -0.322 3.798 4.120 0.000 0.000 0.251 139 V C 2.037 178.053 176.094 -0.130 0.000 1.065 139 V CA 2.807 64.955 62.300 -0.254 0.000 1.049 139 V CB -0.643 31.176 31.823 -0.007 0.000 0.651 139 V HN 0.671 nan 8.190 nan 0.000 0.450 140 N N -0.482 118.124 118.700 -0.157 0.000 2.270 140 N HA -0.100 4.640 4.740 0.000 0.000 0.181 140 N C 1.820 177.274 175.510 -0.094 0.000 1.016 140 N CA 1.823 54.812 53.050 -0.101 0.000 0.870 140 N CB -0.674 37.755 38.487 -0.096 0.000 0.979 140 N HN 0.518 nan 8.380 nan 0.000 0.431 141 T N 0.369 114.846 114.554 -0.127 0.000 2.708 141 T HA -0.070 4.280 4.350 0.000 0.000 0.266 141 T C 1.946 176.602 174.700 -0.074 0.000 1.037 141 T CA 1.527 63.567 62.100 -0.100 0.000 1.146 141 T CB -0.668 68.125 68.868 -0.125 0.000 0.865 141 T HN 0.383 nan 8.240 nan 0.000 0.435 142 G N 1.138 109.888 108.800 -0.083 0.000 2.421 142 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 142 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 142 G C 1.612 176.479 174.900 -0.055 0.000 1.171 142 G CA 0.537 45.608 45.100 -0.049 0.000 0.775 142 G HN 0.366 nan 8.290 nan 0.000 0.543 143 Q N 0.085 119.856 119.800 -0.050 0.000 2.084 143 Q HA 0.011 4.351 4.340 0.000 0.000 0.202 143 Q C 2.731 178.693 176.000 -0.063 0.000 0.978 143 Q CA 0.788 56.556 55.803 -0.059 0.000 0.844 143 Q CB -0.237 28.480 28.738 -0.035 0.000 0.898 143 Q HN 0.567 nan 8.270 nan 0.000 0.426 144 I N 0.433 120.983 120.570 -0.033 0.000 2.202 144 I HA -0.264 3.906 4.170 0.000 0.000 0.242 144 I C 2.679 178.819 176.117 0.038 0.000 1.091 144 I CA 1.095 62.411 61.300 0.026 0.000 1.368 144 I CB -0.353 37.676 38.000 0.049 0.000 1.058 144 I HN 0.154 nan 8.210 nan 0.000 0.410 145 S N 1.298 117.001 115.700 0.005 0.000 2.359 145 S HA -0.223 4.247 4.470 0.000 0.000 0.223 145 S C 2.083 176.666 174.600 -0.030 0.000 1.039 145 S CA 1.695 59.896 58.200 0.001 0.000 1.042 145 S CB -0.436 62.755 63.200 -0.015 0.000 0.915 145 S HN 0.346 nan 8.310 nan 0.000 0.439 146 I N 0.995 121.526 120.570 -0.065 0.000 2.226 146 I HA -0.144 4.026 4.170 0.000 0.000 0.245 146 I C 2.898 178.937 176.117 -0.131 0.000 1.100 146 I CA 1.495 62.740 61.300 -0.091 0.000 1.374 146 I CB -0.390 37.546 38.000 -0.106 0.000 1.057 146 I HN 0.327 nan 8.210 nan 0.000 0.413 147 R N 0.142 120.522 120.500 -0.200 0.000 2.096 147 R HA -0.158 4.182 4.340 0.000 0.000 0.235 147 R C 1.571 177.583 176.300 -0.480 0.000 1.127 147 R CA 1.359 57.241 56.100 -0.363 0.000 0.968 147 R CB -0.055 29.941 30.300 -0.507 0.000 0.861 147 R HN 0.465 nan 8.270 nan 0.000 0.440 148 H N -1.597 117.450 119.070 -0.038 0.000 2.542 148 H HA 0.196 4.752 4.556 0.000 0.000 0.283 148 H C 0.609 175.912 175.328 -0.041 0.000 1.059 148 H CA 0.551 56.579 56.048 -0.034 0.000 1.162 148 H CB 1.014 30.758 29.762 -0.029 0.000 1.539 148 H HN 0.463 nan 8.280 nan 0.000 0.543 149 G N 2.042 110.844 108.800 0.004 0.000 2.323 149 G HA2 -0.305 3.655 3.960 0.000 0.000 0.292 149 G HA3 -0.305 3.655 3.960 0.000 0.000 0.292 149 G C 0.170 175.056 174.900 -0.024 0.000 1.040 149 G CA 0.092 45.177 45.100 -0.025 0.000 0.942 149 G HN 0.289 nan 8.290 nan 0.000 0.506 150 M N -0.370 119.231 119.600 0.001 0.000 2.080 150 M HA 0.370 4.850 4.480 0.000 0.000 0.350 150 M C 1.315 177.607 176.300 -0.013 0.000 1.173 150 M CA -0.279 55.021 55.300 -0.000 0.000 1.052 150 M CB 1.120 33.737 32.600 0.027 0.000 1.577 150 M HN 0.167 nan 8.290 nan 0.000 0.455 151 R N 1.550 122.032 120.500 -0.030 0.000 2.472 151 R HA 0.233 4.573 4.340 0.000 0.000 0.279 151 R C 0.884 177.269 176.300 0.141 0.000 0.953 151 R CA -0.331 55.774 56.100 0.008 0.000 1.088 151 R CB 0.628 30.848 30.300 -0.135 0.000 1.197 151 R HN 0.822 nan 8.270 nan 0.000 0.536 152 G N 2.344 111.214 108.800 0.118 0.000 2.616 152 G HA2 0.242 4.202 3.960 0.000 0.000 0.268 152 G HA3 0.242 4.202 3.960 0.000 0.000 0.268 152 G C -2.411 172.543 174.900 0.090 0.000 1.213 152 G CA -1.028 44.156 45.100 0.139 0.000 0.926 152 G HN -0.126 nan 8.290 nan 0.000 0.523 153 P HA 0.154 nan 4.420 nan 0.000 0.262 153 P C -0.416 176.918 177.300 0.057 0.000 1.182 153 P CA 0.418 63.552 63.100 0.057 0.000 0.761 153 P CB 0.838 32.566 31.700 0.046 0.000 0.795 154 S N 1.064 116.791 115.700 0.047 0.000 2.697 154 S HA 0.804 5.274 4.470 0.000 0.000 0.289 154 S C -0.676 173.922 174.600 -0.004 0.000 1.149 154 S CA -0.566 57.647 58.200 0.022 0.000 0.850 154 S CB 2.096 65.296 63.200 0.000 0.000 1.151 154 S HN 0.467 nan 8.310 nan 0.000 0.491 155 S N -0.786 114.869 115.700 -0.075 0.000 2.655 155 S HA 0.800 5.270 4.470 0.000 0.000 0.266 155 S C -2.142 172.339 174.600 -0.197 0.000 1.149 155 S CA -0.151 57.961 58.200 -0.147 0.000 0.818 155 S CB 1.194 64.243 63.200 -0.252 0.000 1.130 155 S HN 1.375 nan 8.310 nan 0.000 0.476 156 A N 1.598 124.291 122.820 -0.212 0.000 2.437 156 A HA 0.767 5.087 4.320 0.000 0.000 0.293 156 A C -1.679 175.785 177.584 -0.200 0.000 1.038 156 A CA -0.489 51.425 52.037 -0.204 0.000 0.708 156 A CB 0.777 19.654 19.000 -0.205 0.000 1.251 156 A HN 0.678 nan 8.150 nan 0.000 0.409 157 L N 1.475 122.580 121.223 -0.197 0.000 2.319 157 L HA 0.859 5.199 4.340 0.000 0.000 0.267 157 L C -0.829 175.932 176.870 -0.181 0.000 1.011 157 L CA -1.270 53.461 54.840 -0.181 0.000 0.818 157 L CB 2.226 44.179 42.059 -0.175 0.000 1.316 157 L HN 0.412 nan 8.230 nan 0.000 0.432 158 V N 0.947 120.736 119.914 -0.209 0.000 2.569 158 V HA 0.730 4.850 4.120 0.000 0.000 0.301 158 V C -0.163 175.727 176.094 -0.340 0.000 1.044 158 V CA -0.275 61.864 62.300 -0.269 0.000 0.874 158 V CB 1.585 33.194 31.823 -0.357 0.000 1.002 158 V HN 0.874 nan 8.190 nan 0.000 0.424 159 A N 3.272 125.832 122.820 -0.433 0.000 3.224 159 A HA 0.472 4.792 4.320 0.000 0.000 0.198 159 A C 0.306 177.521 177.584 -0.616 0.000 1.080 159 A CA 0.275 51.796 52.037 -0.859 0.000 1.184 159 A CB -0.028 18.527 19.000 -0.740 0.000 1.277 159 A HN 0.886 nan 8.150 nan 0.000 0.680 160 E N -0.403 119.580 120.200 -0.362 0.000 3.464 160 E HA -0.410 3.940 4.350 0.000 0.000 0.362 160 E C 1.129 177.681 176.600 -0.079 0.000 1.544 160 E CA 2.168 58.481 56.400 -0.144 0.000 1.816 160 E CB -0.644 29.010 29.700 -0.076 0.000 1.767 160 E HN 0.716 nan 8.360 nan 0.000 0.458 161 Q N -0.020 119.758 119.800 -0.037 0.000 2.436 161 Q HA 0.036 4.376 4.340 0.000 0.000 0.209 161 Q C 1.741 177.703 176.000 -0.063 0.000 0.965 161 Q CA 1.573 57.337 55.803 -0.066 0.000 0.910 161 Q CB -0.135 28.514 28.738 -0.149 0.000 0.980 161 Q HN 0.451 nan 8.270 nan 0.000 0.491 162 A N -0.501 122.280 122.820 -0.065 0.000 2.016 162 A HA 0.064 4.384 4.320 0.000 0.000 0.217 162 A C 2.131 179.686 177.584 -0.049 0.000 1.162 162 A CA 0.939 52.967 52.037 -0.016 0.000 0.662 162 A CB -0.956 18.090 19.000 0.077 0.000 0.812 162 A HN 0.537 nan 8.150 nan 0.000 0.450 163 G N 0.272 108.999 108.800 -0.121 0.000 2.574 163 G HA2 -0.173 3.787 3.960 0.000 0.000 0.220 163 G HA3 -0.173 3.787 3.960 0.000 0.000 0.220 163 G C 1.588 176.444 174.900 -0.074 0.000 1.173 163 G CA 1.425 46.453 45.100 -0.120 0.000 0.772 163 G HN 0.722 nan 8.290 nan 0.000 0.585 164 G N 0.325 109.088 108.800 -0.062 0.000 2.442 164 G HA2 -0.135 3.826 3.960 0.000 0.000 0.219 164 G HA3 -0.135 3.826 3.960 0.000 0.000 0.219 164 G C 1.748 176.626 174.900 -0.037 0.000 1.141 164 G CA 1.041 46.110 45.100 -0.052 0.000 0.763 164 G HN 0.372 nan 8.290 nan 0.000 0.554 165 L N 0.720 121.930 121.223 -0.022 0.000 2.072 165 L HA 0.060 4.401 4.340 0.000 0.000 0.205 165 L C 2.266 179.141 176.870 0.009 0.000 1.079 165 L CA 1.546 56.383 54.840 -0.004 0.000 0.752 165 L CB -0.385 41.682 42.059 0.013 0.000 0.906 165 L HN 0.079 nan 8.230 nan 0.000 0.436 166 D N -0.550 119.857 120.400 0.011 0.000 2.149 166 D HA -0.169 4.471 4.640 0.000 0.000 0.198 166 D C 2.186 178.507 176.300 0.035 0.000 0.990 166 D CA 1.391 55.410 54.000 0.031 0.000 0.839 166 D CB -0.053 40.763 40.800 0.026 0.000 0.948 166 D HN 0.397 nan 8.370 nan 0.000 0.460 167 A N 0.571 123.385 122.820 -0.009 0.000 1.898 167 A HA -0.138 4.182 4.320 0.000 0.000 0.216 167 A C 2.102 179.701 177.584 0.026 0.000 1.181 167 A CA 0.824 52.849 52.037 -0.021 0.000 0.620 167 A CB -0.605 18.352 19.000 -0.072 0.000 0.819 167 A HN 0.131 nan 8.150 nan 0.000 0.442 168 L N 0.035 121.261 121.223 0.006 0.000 2.012 168 L HA -0.134 4.206 4.340 0.000 0.000 0.210 168 L C 2.696 179.584 176.870 0.030 0.000 1.073 168 L CA 2.004 56.847 54.840 0.005 0.000 0.748 168 L CB -1.485 40.566 42.059 -0.014 0.000 0.891 168 L HN 0.411 nan 8.230 nan 0.000 0.431 169 G N -2.423 106.402 108.800 0.042 0.000 2.422 169 G HA2 -0.339 3.621 3.960 0.000 0.000 0.218 169 G HA3 -0.339 3.621 3.960 0.000 0.000 0.218 169 G C 1.627 176.568 174.900 0.067 0.000 1.146 169 G CA 1.014 46.142 45.100 0.046 0.000 0.769 169 G HN 0.544 nan 8.290 nan 0.000 0.547 170 H N 0.634 119.697 119.070 -0.012 0.000 2.389 170 H HA 0.160 4.716 4.556 0.000 0.000 0.299 170 H C 2.706 178.025 175.328 -0.016 0.000 1.081 170 H CA 1.539 57.578 56.048 -0.014 0.000 1.345 170 H CB 0.008 29.759 29.762 -0.019 0.000 1.393 170 H HN 0.309 nan 8.280 nan 0.000 0.520 171 A N 0.872 123.791 122.820 0.164 0.000 1.902 171 A HA -0.193 4.127 4.320 0.000 0.000 0.217 171 A C 2.361 179.962 177.584 0.028 0.000 1.181 171 A CA 1.601 53.692 52.037 0.091 0.000 0.623 171 A CB -0.683 18.344 19.000 0.046 0.000 0.818 171 A HN 0.536 nan 8.150 nan 0.000 0.443 172 R N -0.351 120.158 120.500 0.014 0.000 2.091 172 R HA -0.172 4.168 4.340 0.000 0.000 0.238 172 R C 2.393 178.679 176.300 -0.023 0.000 1.136 172 R CA 1.866 57.963 56.100 -0.006 0.000 0.959 172 R CB -0.350 29.949 30.300 -0.003 0.000 0.856 172 R HN 0.529 nan 8.270 nan 0.000 0.437 173 R N -0.371 120.100 120.500 -0.048 0.000 2.073 173 R HA -0.111 4.229 4.340 0.000 0.000 0.234 173 R C 1.852 178.104 176.300 -0.080 0.000 1.134 173 R CA 2.208 58.258 56.100 -0.083 0.000 0.952 173 R CB -0.406 29.802 30.300 -0.155 0.000 0.850 173 R HN 0.286 nan 8.270 nan 0.000 0.433 174 T N 1.294 115.800 114.554 -0.079 0.000 2.684 174 T HA -0.153 4.197 4.350 0.000 0.000 0.267 174 T C 1.831 176.518 174.700 -0.021 0.000 1.036 174 T CA 1.747 63.821 62.100 -0.043 0.000 1.148 174 T CB -0.182 68.691 68.868 0.009 0.000 0.863 174 T HN 0.219 nan 8.240 nan 0.000 0.436 175 I N 0.650 121.212 120.570 -0.014 0.000 2.226 175 I HA -0.178 3.992 4.170 0.000 0.000 0.245 175 I C 2.662 178.770 176.117 -0.015 0.000 1.100 175 I CA 1.377 62.670 61.300 -0.011 0.000 1.374 175 I CB -0.333 37.660 38.000 -0.012 0.000 1.057 175 I HN 0.113 nan 8.210 nan 0.000 0.413 176 R N 0.412 120.900 120.500 -0.020 0.000 2.237 176 R HA -0.064 4.276 4.340 0.000 0.000 0.219 176 R C 2.054 178.342 176.300 -0.021 0.000 1.080 176 R CA 0.754 56.843 56.100 -0.019 0.000 0.995 176 R CB -0.181 30.107 30.300 -0.020 0.000 0.875 176 R HN 0.397 nan 8.270 nan 0.000 0.462 177 R N -1.041 119.444 120.500 -0.026 0.000 2.280 177 R HA 0.113 4.453 4.340 0.000 0.000 0.195 177 R C 1.081 177.369 176.300 -0.018 0.000 0.935 177 R CA 0.745 56.829 56.100 -0.026 0.000 1.033 177 R CB 0.884 31.162 30.300 -0.036 0.000 0.964 177 R HN 0.382 nan 8.270 nan 0.000 0.489 178 G N -0.079 108.713 108.800 -0.013 0.000 2.977 178 G HA2 -0.160 3.800 3.960 0.000 0.000 0.211 178 G HA3 -0.160 3.800 3.960 0.000 0.000 0.211 178 G C 0.106 175.006 174.900 0.002 0.000 0.994 178 G CA -0.625 44.471 45.100 -0.007 0.000 0.795 178 G HN 0.163 nan 8.290 nan 0.000 0.518 179 T N 3.545 118.102 114.554 0.004 0.000 2.747 179 T HA 0.451 4.801 4.350 0.000 0.000 0.301 179 T C -1.214 173.490 174.700 0.007 0.000 0.952 179 T CA -0.807 61.302 62.100 0.015 0.000 0.983 179 T CB 2.058 70.939 68.868 0.022 0.000 0.930 179 T HN -0.036 nan 8.240 nan 0.000 0.494 180 P HA -0.014 nan 4.420 nan 0.000 0.216 180 P C 0.144 177.438 177.300 -0.011 0.000 1.150 180 P CA 0.749 63.847 63.100 -0.004 0.000 0.843 180 P CB 0.337 32.036 31.700 -0.002 0.000 0.787 181 L N -1.503 119.716 121.223 -0.007 0.000 2.431 181 L HA 0.550 4.890 4.340 0.000 0.000 0.266 181 L C -1.627 175.238 176.870 -0.009 0.000 0.978 181 L CA -0.977 53.853 54.840 -0.016 0.000 0.822 181 L CB 2.349 44.394 42.059 -0.023 0.000 1.310 181 L HN -0.465 nan 8.230 nan 0.000 0.409 182 V N 4.928 124.833 119.914 -0.014 0.000 2.623 182 V HA 0.360 4.480 4.120 0.000 0.000 0.304 182 V C -0.494 175.587 176.094 -0.022 0.000 1.054 182 V CA -0.641 61.654 62.300 -0.008 0.000 0.882 182 V CB 2.134 33.961 31.823 0.006 0.000 1.002 182 V HN 0.474 nan 8.190 nan 0.000 0.424 183 V N 4.027 123.925 119.914 -0.027 0.000 2.385 183 V HA 0.603 4.723 4.120 0.000 0.000 0.269 183 V C 0.336 176.408 176.094 -0.037 0.000 1.043 183 V CA 0.327 62.602 62.300 -0.041 0.000 0.906 183 V CB 1.363 33.155 31.823 -0.051 0.000 0.995 183 V HN 0.912 nan 8.190 nan 0.000 0.467 184 S N 3.313 118.988 115.700 -0.042 0.000 2.595 184 S HA 0.974 5.444 4.470 0.000 0.000 0.281 184 S C -0.132 174.434 174.600 -0.056 0.000 1.117 184 S CA 0.361 58.534 58.200 -0.044 0.000 0.873 184 S CB 2.012 65.194 63.200 -0.029 0.000 1.108 184 S HN 1.341 nan 8.310 nan 0.000 0.477 185 G N 0.923 109.686 108.800 -0.062 0.000 2.441 185 G HA2 0.499 4.459 3.960 0.000 0.000 0.222 185 G HA3 0.499 4.459 3.960 0.000 0.000 0.222 185 G C -0.278 174.579 174.900 -0.070 0.000 1.254 185 G CA 0.090 45.149 45.100 -0.067 0.000 0.959 185 G HN 1.713 nan 8.290 nan 0.000 0.474 186 G N -2.029 106.728 108.800 -0.071 0.000 2.519 186 G HA2 0.668 4.628 3.960 0.000 0.000 0.292 186 G HA3 0.668 4.628 3.960 0.000 0.000 0.292 186 G C -1.992 172.871 174.900 -0.062 0.000 1.507 186 G CA 0.385 45.446 45.100 -0.066 0.000 0.806 186 G HN 1.553 nan 8.290 nan 0.000 0.523 187 V N 0.933 120.815 119.914 -0.052 0.000 2.932 187 V HA 0.681 4.801 4.120 0.000 0.000 0.307 187 V C -1.304 174.785 176.094 -0.008 0.000 1.147 187 V CA -0.835 61.439 62.300 -0.044 0.000 0.951 187 V CB 2.358 34.136 31.823 -0.076 0.000 1.031 187 V HN 0.832 nan 8.190 nan 0.000 0.426 188 D N 1.092 121.511 120.400 0.031 0.000 2.552 188 D HA 0.738 5.378 4.640 0.000 0.000 0.239 188 D C -1.264 175.094 176.300 0.097 0.000 1.139 188 D CA -0.212 53.830 54.000 0.070 0.000 0.914 188 D CB 2.507 43.385 40.800 0.130 0.000 1.461 188 D HN 0.559 nan 8.370 nan 0.000 0.462 189 S N -0.365 115.401 115.700 0.109 0.000 2.582 189 S HA 0.570 5.040 4.470 0.000 0.000 0.287 189 S C -1.922 172.779 174.600 0.169 0.000 1.146 189 S CA -0.424 57.865 58.200 0.148 0.000 0.941 189 S CB 0.944 64.222 63.200 0.129 0.000 1.115 189 S HN 0.521 nan 8.310 nan 0.000 0.458 190 A N 5.150 128.091 122.820 0.201 0.000 3.409 190 A HA 0.473 4.793 4.320 0.000 0.000 0.282 190 A C -0.392 177.391 177.584 0.332 0.000 1.064 190 A CA -0.301 51.869 52.037 0.222 0.000 0.889 190 A CB -0.084 18.933 19.000 0.029 0.000 1.251 190 A HN 0.768 nan 8.150 nan 0.000 0.538 191 L N 1.582 123.018 121.223 0.354 0.000 2.912 191 L HA 0.217 4.557 4.340 0.000 0.000 0.240 191 L C 0.054 177.237 176.870 0.521 0.000 1.262 191 L CA -0.197 54.904 54.840 0.435 0.000 1.058 191 L CB -0.273 41.965 42.059 0.299 0.000 1.383 191 L HN 0.738 nan 8.230 nan 0.000 0.512 192 D N -1.792 118.852 120.400 0.407 0.000 2.385 192 D HA 0.269 4.909 4.640 0.000 0.000 0.254 192 D C -2.292 173.911 176.300 -0.162 0.000 1.053 192 D CA -1.853 52.280 54.000 0.222 0.000 0.992 192 D CB 1.889 42.877 40.800 0.312 0.000 1.145 192 D HN -0.240 nan 8.370 nan 0.000 0.523 193 P HA -0.138 nan 4.420 nan 0.000 0.215 193 P C 1.071 178.306 177.300 -0.108 0.000 1.157 193 P CA 1.140 63.798 63.100 -0.737 0.000 0.874 193 P CB -0.019 31.458 31.700 -0.372 0.000 0.790 194 W N 0.739 121.959 121.300 -0.134 0.000 2.409 194 W HA 0.046 4.706 4.660 0.000 0.000 0.299 194 W C 2.310 178.862 176.519 0.056 0.000 1.203 194 W CA 1.848 59.101 57.345 -0.153 0.000 1.298 194 W CB -1.482 27.652 29.460 -0.543 0.000 1.127 194 W HN -0.131 nan 8.180 nan 0.000 0.528 195 G N -0.026 108.959 108.800 0.308 0.000 2.432 195 G HA2 -0.313 3.647 3.960 0.000 0.000 0.219 195 G HA3 -0.313 3.647 3.960 0.000 0.000 0.219 195 G C 1.540 176.464 174.900 0.040 0.000 1.135 195 G CA 0.907 46.033 45.100 0.043 0.000 0.767 195 G HN 0.427 nan 8.290 nan 0.000 0.550 196 W N 0.455 121.741 121.300 -0.024 0.000 2.407 196 W HA -0.045 4.615 4.660 0.000 0.000 0.305 196 W C 2.167 178.620 176.519 -0.111 0.000 1.196 196 W CA 1.138 58.472 57.345 -0.018 0.000 1.311 196 W CB -0.374 29.148 29.460 0.103 0.000 1.135 196 W HN 0.101 nan 8.180 nan 0.000 0.514 197 V N 0.960 120.791 119.914 -0.138 0.000 2.515 197 V HA -0.244 3.876 4.120 0.000 0.000 0.250 197 V C 2.354 178.356 176.094 -0.153 0.000 1.058 197 V CA 2.395 64.580 62.300 -0.192 0.000 1.064 197 V CB -0.464 31.307 31.823 -0.087 0.000 0.675 197 V HN 0.093 nan 8.190 nan 0.000 0.461 198 S N -0.500 115.126 115.700 -0.123 0.000 2.368 198 S HA -0.236 4.234 4.470 0.000 0.000 0.224 198 S C 1.818 176.278 174.600 -0.233 0.000 1.029 198 S CA 1.662 59.759 58.200 -0.173 0.000 0.988 198 S CB -0.253 62.743 63.200 -0.339 0.000 0.838 198 S HN 0.714 nan 8.310 nan 0.000 0.462 199 Q N 0.456 120.072 119.800 -0.307 0.000 2.124 199 Q HA 0.002 4.342 4.340 0.000 0.000 0.202 199 Q C 2.085 177.870 176.000 -0.357 0.000 0.977 199 Q CA 1.073 56.689 55.803 -0.312 0.000 0.850 199 Q CB -0.353 28.169 28.738 -0.359 0.000 0.901 199 Q HN 0.527 nan 8.270 nan 0.000 0.429 200 I N 0.706 121.010 120.570 -0.443 0.000 2.286 200 I HA -0.240 3.930 4.170 0.000 0.000 0.248 200 I C 2.247 178.242 176.117 -0.204 0.000 1.115 200 I CA 0.769 61.855 61.300 -0.356 0.000 1.392 200 I CB -0.374 37.435 38.000 -0.319 0.000 1.065 200 I HN 0.140 nan 8.210 nan 0.000 0.418 201 A N 0.752 123.478 122.820 -0.155 0.000 2.178 201 A HA -0.182 4.138 4.320 0.000 0.000 0.218 201 A C 2.392 179.929 177.584 -0.079 0.000 1.157 201 A CA 1.732 53.718 52.037 -0.085 0.000 0.689 201 A CB -0.661 18.311 19.000 -0.048 0.000 0.787 201 A HN 0.564 nan 8.150 nan 0.000 0.465 202 S N -1.527 114.106 115.700 -0.112 0.000 2.481 202 S HA 0.252 4.722 4.470 0.000 0.000 0.231 202 S C 1.634 176.170 174.600 -0.107 0.000 0.996 202 S CA 1.140 59.282 58.200 -0.098 0.000 0.942 202 S CB -0.703 62.457 63.200 -0.067 0.000 0.768 202 S HN 1.891 nan 8.310 nan 0.000 0.520 203 G N 1.626 110.354 108.800 -0.120 0.000 2.155 203 G HA2 -0.302 3.658 3.960 0.000 0.000 0.257 203 G HA3 -0.302 3.658 3.960 0.000 0.000 0.257 203 G C 0.696 175.523 174.900 -0.121 0.000 0.983 203 G CA 0.492 45.529 45.100 -0.106 0.000 0.676 203 G HN 0.593 nan 8.290 nan 0.000 0.528 204 R N -0.847 119.553 120.500 -0.167 0.000 2.535 204 R HA 0.379 4.719 4.340 0.000 0.000 0.323 204 R C 0.689 176.745 176.300 -0.406 0.000 0.979 204 R CA -0.314 55.686 56.100 -0.166 0.000 1.120 204 R CB 0.659 30.961 30.300 0.004 0.000 1.306 204 R HN 0.436 nan 8.270 nan 0.000 0.540 205 I N 1.233 121.503 120.570 -0.500 0.000 2.365 205 I HA 0.062 4.232 4.170 0.000 0.000 0.291 205 I C 0.672 176.592 176.117 -0.329 0.000 1.004 205 I CA -0.286 60.634 61.300 -0.634 0.000 1.311 205 I CB 1.643 39.256 38.000 -0.644 0.000 1.401 205 I HN -0.018 nan 8.210 nan 0.000 0.491 206 S N 3.481 119.021 115.700 -0.266 0.000 2.549 206 S HA 0.032 4.502 4.470 0.000 0.000 0.286 206 S C 1.087 175.659 174.600 -0.047 0.000 1.314 206 S CA -0.277 57.861 58.200 -0.103 0.000 1.062 206 S CB 0.378 63.553 63.200 -0.041 0.000 0.865 206 S HN 0.788 nan 8.310 nan 0.000 0.498 207 T N 2.390 116.937 114.554 -0.012 0.000 3.186 207 T HA 0.535 4.885 4.350 0.000 0.000 0.257 207 T C 0.548 175.274 174.700 0.043 0.000 1.029 207 T CA -0.010 62.108 62.100 0.030 0.000 0.916 207 T CB -0.069 68.815 68.868 0.026 0.000 1.041 207 T HN 0.711 nan 8.240 nan 0.000 0.562 208 A N 1.639 124.480 122.820 0.035 0.000 2.386 208 A HA 0.523 4.843 4.320 0.000 0.000 0.246 208 A C 1.555 179.166 177.584 0.045 0.000 1.089 208 A CA 0.209 52.268 52.037 0.036 0.000 0.790 208 A CB 0.250 19.269 19.000 0.032 0.000 1.042 208 A HN 0.560 nan 8.150 nan 0.000 0.497 209 T N -2.532 112.045 114.554 0.038 0.000 2.959 209 T HA 0.134 4.484 4.350 0.000 0.000 0.254 209 T C 0.112 174.832 174.700 0.034 0.000 1.003 209 T CA 0.540 62.663 62.100 0.038 0.000 0.950 209 T CB -0.062 68.826 68.868 0.033 0.000 1.090 209 T HN 0.579 nan 8.240 nan 0.000 0.503 210 D N 3.063 123.481 120.400 0.031 0.000 2.339 210 D HA 0.304 4.944 4.640 0.000 0.000 0.241 210 D C -1.800 174.515 176.300 0.025 0.000 1.183 210 D CA -2.511 51.509 54.000 0.033 0.000 0.859 210 D CB 1.848 42.667 40.800 0.031 0.000 1.067 210 D HN -0.000 nan 8.370 nan 0.000 0.484 211 P HA -0.079 nan 4.420 nan 0.000 0.219 211 P C 0.542 177.758 177.300 -0.141 0.000 1.146 211 P CA 0.779 63.865 63.100 -0.024 0.000 0.808 211 P CB 0.377 32.132 31.700 0.091 0.000 0.779 212 D N -1.119 119.293 120.400 0.020 0.000 2.317 212 D HA -0.015 4.625 4.640 0.000 0.000 0.211 212 D C 0.913 177.214 176.300 0.003 0.000 0.966 212 D CA 0.823 54.854 54.000 0.051 0.000 0.876 212 D CB 0.062 40.939 40.800 0.128 0.000 0.927 212 D HN 0.204 nan 8.370 nan 0.000 0.519 213 R N 0.094 120.596 120.500 0.003 0.000 2.782 213 R HA 0.466 4.806 4.340 0.000 0.000 0.293 213 R C -0.016 176.296 176.300 0.020 0.000 1.333 213 R CA -0.119 55.989 56.100 0.013 0.000 1.479 213 R CB 1.410 31.723 30.300 0.021 0.000 1.306 213 R HN -0.023 nan 8.270 nan 0.000 0.654 214 A N 0.144 122.978 122.820 0.024 0.000 1.964 214 A HA 0.073 4.393 4.320 0.000 0.000 0.198 214 A C -0.158 177.506 177.584 0.133 0.000 1.599 214 A CA 0.320 52.390 52.037 0.056 0.000 0.968 214 A CB 0.367 19.389 19.000 0.038 0.000 1.029 214 A HN 0.287 nan 8.150 nan 0.000 0.508 215 Y N 1.563 121.843 120.300 -0.033 0.000 2.593 215 Y HA 0.631 5.181 4.550 0.000 0.000 0.331 215 Y C -0.915 174.974 175.900 -0.017 0.000 0.986 215 Y CA -1.802 56.289 58.100 -0.014 0.000 1.262 215 Y CB 0.313 38.771 38.460 -0.003 0.000 1.098 215 Y HN 0.120 nan 8.280 nan 0.000 0.506 216 L N 9.130 130.346 121.223 -0.011 0.000 2.679 216 L HA 0.345 4.685 4.340 0.000 0.000 0.238 216 L C -2.388 174.400 176.870 -0.138 0.000 1.330 216 L CA -1.826 52.954 54.840 -0.100 0.000 0.935 216 L CB 0.759 42.812 42.059 -0.010 0.000 1.243 216 L HN 0.410 nan 8.230 nan 0.000 0.484 217 P HA 0.013 nan 4.420 nan 0.000 0.264 217 P C 0.383 177.547 177.300 -0.226 0.000 1.193 217 P CA 0.480 63.337 63.100 -0.405 0.000 0.763 217 P CB 0.548 31.907 31.700 -0.568 0.000 0.810 218 F N -1.920 118.013 119.950 -0.028 0.000 2.656 218 F HA -0.214 4.313 4.527 0.000 0.000 0.381 218 F C 0.799 176.748 175.800 0.248 0.000 0.603 218 F CA 0.724 58.772 58.000 0.080 0.000 1.335 218 F CB -1.283 37.717 39.000 -0.000 0.000 1.836 218 F HN 0.307 nan 8.300 nan 0.000 0.290 219 D N 1.696 122.243 120.400 0.245 0.000 2.225 219 D HA 0.135 4.775 4.640 0.000 0.000 0.249 219 D C 1.176 177.563 176.300 0.146 0.000 1.052 219 D CA 0.406 54.502 54.000 0.160 0.000 0.909 219 D CB 1.035 41.880 40.800 0.075 0.000 1.186 219 D HN 0.533 nan 8.370 nan 0.000 0.431 220 E N 2.203 122.446 120.200 0.073 0.000 2.333 220 E HA -0.151 4.199 4.350 0.000 0.000 0.198 220 E C 0.937 177.560 176.600 0.039 0.000 1.007 220 E CA 0.596 57.014 56.400 0.030 0.000 0.845 220 E CB 0.150 29.840 29.700 -0.017 0.000 0.766 220 E HN 0.197 nan 8.360 nan 0.000 0.507 221 R N 0.910 121.435 120.500 0.041 0.000 2.317 221 R HA 0.287 4.627 4.340 0.000 0.000 0.208 221 R C 0.339 176.663 176.300 0.040 0.000 0.914 221 R CA 0.451 56.571 56.100 0.034 0.000 1.060 221 R CB -0.140 30.175 30.300 0.026 0.000 1.015 221 R HN 0.174 nan 8.270 nan 0.000 0.498 222 A N 1.326 124.179 122.820 0.055 0.000 2.580 222 A HA 0.247 4.567 4.320 0.000 0.000 0.244 222 A C 0.754 178.363 177.584 0.042 0.000 1.045 222 A CA 1.046 53.112 52.037 0.050 0.000 0.761 222 A CB 0.064 19.094 19.000 0.051 0.000 0.962 222 A HN 0.356 nan 8.150 nan 0.000 0.512 223 A N 2.392 125.236 122.820 0.040 0.000 2.579 223 A HA 0.627 4.947 4.320 0.000 0.000 0.254 223 A C 0.675 178.261 177.584 0.003 0.000 0.873 223 A CA 0.736 52.785 52.037 0.021 0.000 1.106 223 A CB -0.349 18.661 19.000 0.017 0.000 1.222 223 A HN 2.832 nan 8.150 nan 0.000 0.470 224 G N -0.558 108.255 108.800 0.021 0.000 2.428 224 G HA2 0.379 4.339 3.960 0.000 0.000 0.681 224 G HA3 0.379 4.339 3.960 0.000 0.000 0.681 224 G C -0.626 174.294 174.900 0.033 0.000 1.340 224 G CA -0.334 44.750 45.100 -0.027 0.000 0.915 224 G HN 1.595 nan 8.290 nan 0.000 0.645 225 Y N -1.023 119.215 120.300 -0.103 0.000 2.392 225 Y HA 0.818 5.368 4.550 0.000 0.000 0.323 225 Y C 0.163 175.846 175.900 -0.362 0.000 1.291 225 Y CA -1.516 56.392 58.100 -0.320 0.000 1.345 225 Y CB 1.270 39.427 38.460 -0.505 0.000 1.320 225 Y HN 0.551 nan 8.280 nan 0.000 0.518 226 V N 3.297 122.986 119.914 -0.375 0.000 2.417 226 V HA 0.401 4.521 4.120 0.000 0.000 0.291 226 V C -2.309 173.757 176.094 -0.047 0.000 1.024 226 V CA -2.240 59.957 62.300 -0.171 0.000 0.861 226 V CB 1.359 33.144 31.823 -0.063 0.000 0.985 226 V HN 0.688 nan 8.190 nan 0.000 0.436 227 P HA 0.452 nan 4.420 nan 0.000 0.274 227 P C -0.048 177.352 177.300 0.166 0.000 1.237 227 P CA 0.120 63.335 63.100 0.192 0.000 0.793 227 P CB 0.927 32.792 31.700 0.275 0.000 0.977 228 G N 0.201 109.079 108.800 0.131 0.000 2.725 228 G HA2 0.636 4.596 3.960 0.000 0.000 0.288 228 G HA3 0.636 4.596 3.960 0.000 0.000 0.288 228 G C -1.711 173.282 174.900 0.156 0.000 1.399 228 G CA -0.756 44.421 45.100 0.128 0.000 0.859 228 G HN 0.538 nan 8.290 nan 0.000 0.479 229 E N -1.075 119.201 120.200 0.127 0.000 2.266 229 E HA 0.770 5.120 4.350 0.000 0.000 0.268 229 E C 0.086 176.716 176.600 0.049 0.000 0.879 229 E CA -0.618 55.850 56.400 0.114 0.000 0.762 229 E CB 2.385 32.159 29.700 0.123 0.000 1.199 229 E HN 1.728 nan 8.360 nan 0.000 0.422 230 G N 0.396 109.205 108.800 0.015 0.000 2.315 230 G HA2 0.422 4.382 3.960 0.000 0.000 0.296 230 G HA3 0.422 4.382 3.960 0.000 0.000 0.296 230 G C -0.083 174.784 174.900 -0.054 0.000 1.289 230 G CA -0.059 45.013 45.100 -0.046 0.000 0.996 230 G HN 1.404 nan 8.290 nan 0.000 0.487 231 G N -1.742 107.002 108.800 -0.093 0.000 2.455 231 G HA2 0.786 4.746 3.960 0.000 0.000 0.223 231 G HA3 0.786 4.746 3.960 0.000 0.000 0.223 231 G C -0.581 174.242 174.900 -0.129 0.000 1.226 231 G CA 1.351 46.391 45.100 -0.100 0.000 0.948 231 G HN 2.712 nan 8.290 nan 0.000 0.478 232 A N -1.083 121.670 122.820 -0.113 0.000 2.612 232 A HA 0.764 5.084 4.320 0.000 0.000 0.293 232 A C -1.646 175.884 177.584 -0.091 0.000 1.075 232 A CA -0.489 51.482 52.037 -0.111 0.000 0.680 232 A CB 1.480 20.396 19.000 -0.141 0.000 1.279 232 A HN 1.130 nan 8.150 nan 0.000 0.411 233 I N 1.487 122.011 120.570 -0.076 0.000 2.608 233 I HA 0.604 4.774 4.170 0.000 0.000 0.295 233 I C -0.631 175.445 176.117 -0.070 0.000 1.049 233 I CA -0.486 60.773 61.300 -0.069 0.000 1.063 233 I CB 1.505 39.469 38.000 -0.060 0.000 1.248 233 I HN 0.737 nan 8.210 nan 0.000 0.424 234 L N 4.138 125.318 121.223 -0.072 0.000 2.371 234 L HA 0.769 5.109 4.340 0.000 0.000 0.262 234 L C -0.801 176.034 176.870 -0.058 0.000 1.006 234 L CA -1.162 53.632 54.840 -0.077 0.000 0.818 234 L CB 1.980 43.976 42.059 -0.105 0.000 1.354 234 L HN 0.058 nan 8.230 nan 0.000 0.415 235 V N 3.195 123.081 119.914 -0.047 0.000 2.370 235 V HA 0.453 4.573 4.120 0.000 0.000 0.279 235 V C 0.117 176.188 176.094 -0.039 0.000 1.029 235 V CA -0.232 62.043 62.300 -0.041 0.000 0.870 235 V CB 1.364 33.166 31.823 -0.034 0.000 0.984 235 V HN 0.475 nan 8.190 nan 0.000 0.451 236 L N 5.810 127.010 121.223 -0.040 0.000 2.346 236 L HA 0.807 5.147 4.340 0.000 0.000 0.274 236 L C -0.178 176.668 176.870 -0.039 0.000 1.007 236 L CA -0.477 54.339 54.840 -0.040 0.000 0.818 236 L CB 2.011 44.051 42.059 -0.032 0.000 1.284 236 L HN 0.811 nan 8.230 nan 0.000 0.424 237 E N 0.564 120.736 120.200 -0.048 0.000 2.412 237 E HA 0.214 4.564 4.350 0.000 0.000 0.279 237 E C -1.656 174.917 176.600 -0.045 0.000 0.984 237 E CA -0.937 55.436 56.400 -0.044 0.000 0.788 237 E CB 2.096 31.765 29.700 -0.051 0.000 1.277 237 E HN 0.485 nan 8.360 nan 0.000 0.455 238 D N 1.197 121.577 120.400 -0.033 0.000 2.493 238 D HA -0.073 4.567 4.640 0.000 0.000 0.240 238 D C 0.817 177.097 176.300 -0.034 0.000 1.142 238 D CA 0.599 54.584 54.000 -0.026 0.000 0.872 238 D CB 1.669 42.459 40.800 -0.017 0.000 1.173 238 D HN 0.524 nan 8.370 nan 0.000 0.467 239 S N 3.479 119.165 115.700 -0.023 0.000 2.365 239 S HA -0.228 4.242 4.470 0.000 0.000 0.225 239 S C 1.936 176.529 174.600 -0.012 0.000 1.039 239 S CA 1.792 59.983 58.200 -0.016 0.000 1.033 239 S CB -0.217 62.994 63.200 0.019 0.000 0.887 239 S HN 0.624 nan 8.310 nan 0.000 0.447 240 A N 1.296 124.114 122.820 -0.003 0.000 1.898 240 A HA 0.277 4.597 4.320 0.000 0.000 0.216 240 A C 2.507 180.081 177.584 -0.018 0.000 1.181 240 A CA 1.825 53.861 52.037 -0.001 0.000 0.620 240 A CB -1.407 17.596 19.000 0.006 0.000 0.819 240 A HN 0.850 nan 8.150 nan 0.000 0.442 241 A N -0.168 122.638 122.820 -0.024 0.000 1.933 241 A HA 0.191 4.511 4.320 0.000 0.000 0.218 241 A C 2.451 180.002 177.584 -0.054 0.000 1.175 241 A CA 1.913 53.932 52.037 -0.030 0.000 0.628 241 A CB -0.883 18.103 19.000 -0.024 0.000 0.814 241 A HN 1.020 nan 8.150 nan 0.000 0.444 242 A N -0.529 122.247 122.820 -0.073 0.000 1.969 242 A HA -0.140 4.180 4.320 0.000 0.000 0.218 242 A C 1.981 179.456 177.584 -0.182 0.000 1.169 242 A CA 1.549 53.518 52.037 -0.114 0.000 0.635 242 A CB -0.395 18.531 19.000 -0.124 0.000 0.810 242 A HN 0.613 nan 8.150 nan 0.000 0.445 243 E N -0.398 119.705 120.200 -0.162 0.000 2.046 243 E HA -0.087 4.263 4.350 0.000 0.000 0.190 243 E C 2.343 178.849 176.600 -0.156 0.000 0.982 243 E CA 0.859 57.112 56.400 -0.244 0.000 0.800 243 E CB -0.240 29.429 29.700 -0.052 0.000 0.756 243 E HN 0.574 nan 8.360 nan 0.000 0.449 244 A N 1.372 124.156 122.820 -0.059 0.000 2.024 244 A HA -0.211 4.109 4.320 0.000 0.000 0.220 244 A C 2.045 179.611 177.584 -0.029 0.000 1.164 244 A CA 1.490 53.517 52.037 -0.017 0.000 0.643 244 A CB -0.468 18.527 19.000 -0.008 0.000 0.806 244 A HN 0.080 nan 8.150 nan 0.000 0.451 245 R N -1.086 119.374 120.500 -0.066 0.000 2.236 245 R HA 0.118 4.458 4.340 0.000 0.000 0.208 245 R C 1.205 177.470 176.300 -0.059 0.000 1.036 245 R CA 1.002 57.068 56.100 -0.057 0.000 1.001 245 R CB -0.220 30.039 30.300 -0.068 0.000 0.896 245 R HN 0.755 nan 8.270 nan 0.000 0.464 246 G N 0.790 109.520 108.800 -0.117 0.000 2.131 246 G HA2 -0.264 3.696 3.960 0.000 0.000 0.223 246 G HA3 -0.264 3.696 3.960 0.000 0.000 0.223 246 G C -0.265 174.550 174.900 -0.142 0.000 0.990 246 G CA 0.150 45.224 45.100 -0.043 0.000 0.671 246 G HN 0.326 nan 8.290 nan 0.000 0.521 247 R N 0.479 120.785 120.500 -0.323 0.000 2.346 247 R HA 0.621 4.961 4.340 0.000 0.000 0.309 247 R C 0.341 176.444 176.300 -0.329 0.000 1.119 247 R CA -0.677 55.290 56.100 -0.222 0.000 1.112 247 R CB -0.498 29.709 30.300 -0.155 0.000 1.132 247 R HN 0.417 nan 8.270 nan 0.000 0.538 248 H N 0.154 119.246 119.070 0.035 0.000 2.524 248 H HA 0.359 4.915 4.556 0.000 0.000 0.299 248 H C -0.861 174.574 175.328 0.178 0.000 1.074 248 H CA -0.375 55.737 56.048 0.106 0.000 1.115 248 H CB 0.299 30.111 29.762 0.083 0.000 1.522 248 H HN 0.417 nan 8.280 nan 0.000 0.543 249 D N 0.497 120.962 120.400 0.109 0.000 2.787 249 D HA 0.689 5.329 4.640 0.000 0.000 0.246 249 D C -0.931 175.219 176.300 -0.251 0.000 1.150 249 D CA -0.491 53.545 54.000 0.061 0.000 0.864 249 D CB 1.545 42.342 40.800 -0.006 0.000 1.481 249 D HN 0.309 nan 8.370 nan 0.000 0.509 250 A N 2.066 124.592 122.820 -0.490 0.000 2.594 250 A HA 0.387 4.707 4.320 0.000 0.000 0.295 250 A C -0.788 176.501 177.584 -0.492 0.000 1.071 250 A CA -0.594 51.036 52.037 -0.679 0.000 0.685 250 A CB 0.540 18.894 19.000 -1.076 0.000 1.285 250 A HN 0.569 nan 8.150 nan 0.000 0.405 251 Y N 1.111 121.275 120.300 -0.227 0.000 2.373 251 Y HA 0.353 4.903 4.550 0.000 0.000 0.293 251 Y C 1.715 177.568 175.900 -0.079 0.000 1.129 251 Y CA 1.534 59.561 58.100 -0.121 0.000 1.226 251 Y CB 0.235 38.617 38.460 -0.130 0.000 1.000 251 Y HN 1.171 nan 8.280 nan 0.000 0.549 252 G N -0.841 107.961 108.800 0.004 0.000 2.324 252 G HA2 0.161 4.121 3.960 0.000 0.000 0.293 252 G HA3 0.161 4.121 3.960 0.000 0.000 0.293 252 G C -1.864 173.023 174.900 -0.021 0.000 1.297 252 G CA -0.969 44.153 45.100 0.038 0.000 0.853 252 G HN -0.108 nan 8.290 nan 0.000 0.535 253 E N -0.317 119.900 120.200 0.028 0.000 2.183 253 E HA 0.481 4.831 4.350 0.000 0.000 0.271 253 E C -0.679 175.926 176.600 0.008 0.000 0.919 253 E CA -0.785 55.623 56.400 0.014 0.000 0.781 253 E CB 1.764 31.495 29.700 0.053 0.000 1.140 253 E HN 0.417 nan 8.360 nan 0.000 0.402 254 L N 4.792 126.013 121.223 -0.004 0.000 2.387 254 L HA 0.240 4.580 4.340 0.000 0.000 0.267 254 L C 0.921 177.797 176.870 0.009 0.000 1.197 254 L CA -0.046 54.792 54.840 -0.003 0.000 1.070 254 L CB 0.183 42.235 42.059 -0.011 0.000 1.349 254 L HN 0.800 nan 8.230 nan 0.000 0.422 255 A N 3.188 126.020 122.820 0.020 0.000 1.930 255 A HA 0.223 4.543 4.320 0.000 0.000 0.217 255 A C 1.025 178.624 177.584 0.025 0.000 1.175 255 A CA 1.156 53.209 52.037 0.026 0.000 0.627 255 A CB -0.151 18.870 19.000 0.036 0.000 0.815 255 A HN 0.661 nan 8.150 nan 0.000 0.443 256 G N -2.913 105.903 108.800 0.027 0.000 2.720 256 G HA2 0.488 4.448 3.960 0.000 0.000 0.295 256 G HA3 0.488 4.448 3.960 0.000 0.000 0.295 256 G C -1.274 173.645 174.900 0.031 0.000 1.437 256 G CA -0.019 45.099 45.100 0.029 0.000 0.886 256 G HN 0.546 nan 8.290 nan 0.000 0.509 257 C N -0.278 119.040 119.300 0.030 0.000 3.086 257 C HA 1.023 5.483 4.460 0.000 0.000 0.311 257 C C 0.070 175.083 174.990 0.038 0.000 1.260 257 C CA -0.358 58.681 59.018 0.035 0.000 1.426 257 C CB 1.127 28.885 27.740 0.030 0.000 1.826 257 C HN 1.727 nan 8.230 nan 0.000 0.474 258 A N 1.087 123.936 122.820 0.048 0.000 2.594 258 A HA 0.861 5.181 4.320 0.000 0.000 0.296 258 A C -1.005 176.621 177.584 0.069 0.000 1.056 258 A CA -0.217 51.851 52.037 0.052 0.000 0.693 258 A CB 1.179 20.208 19.000 0.047 0.000 1.278 258 A HN 0.914 nan 8.150 nan 0.000 0.408 259 S N 0.504 116.250 115.700 0.077 0.000 2.521 259 S HA 0.908 5.378 4.470 0.000 0.000 0.295 259 S C -0.117 174.548 174.600 0.109 0.000 1.098 259 S CA -0.026 58.238 58.200 0.107 0.000 0.999 259 S CB 1.837 65.110 63.200 0.122 0.000 1.034 259 S HN 1.566 nan 8.310 nan 0.000 0.483 260 T N -0.559 114.075 114.554 0.134 0.000 2.841 260 T HA 0.817 5.167 4.350 0.000 0.000 0.296 260 T C -1.500 173.318 174.700 0.197 0.000 1.166 260 T CA -0.729 61.448 62.100 0.129 0.000 1.007 260 T CB 1.422 70.338 68.868 0.079 0.000 1.253 260 T HN 0.391 nan 8.240 nan 0.000 0.511 261 F N 1.072 121.000 119.950 -0.037 0.000 2.561 261 F HA 0.509 5.036 4.527 0.000 0.000 0.313 261 F C -0.878 174.873 175.800 -0.081 0.000 1.126 261 F CA -0.998 56.937 58.000 -0.110 0.000 0.918 261 F CB 1.624 40.512 39.000 -0.187 0.000 1.199 261 F HN 0.628 nan 8.300 nan 0.000 0.444 262 D N 6.469 126.458 120.400 -0.685 0.000 2.368 262 D HA 0.183 4.823 4.640 0.000 0.000 0.240 262 D C -2.225 173.831 176.300 -0.406 0.000 1.169 262 D CA -0.636 53.089 54.000 -0.457 0.000 0.906 262 D CB 0.340 40.896 40.800 -0.406 0.000 1.187 262 D HN 0.250 nan 8.370 nan 0.000 0.435 263 P HA 0.159 nan 4.420 nan 0.000 0.274 263 P C -0.714 176.529 177.300 -0.094 0.000 1.237 263 P CA -0.467 62.581 63.100 -0.086 0.000 0.793 263 P CB 0.470 32.143 31.700 -0.045 0.000 0.977 264 A N 3.393 126.197 122.820 -0.026 0.000 2.613 264 A HA 0.122 4.443 4.320 0.000 0.000 0.230 264 A C -1.910 175.669 177.584 -0.008 0.000 1.051 264 A CA -0.414 51.619 52.037 -0.007 0.000 0.754 264 A CB -1.871 17.134 19.000 0.009 0.000 0.979 264 A HN 0.429 nan 8.150 nan 0.000 0.510 265 P HA 0.297 nan 4.420 nan 0.000 0.265 265 P C 1.096 178.411 177.300 0.026 0.000 1.193 265 P CA 1.687 64.812 63.100 0.043 0.000 0.765 265 P CB 0.688 32.452 31.700 0.106 0.000 0.823 266 G N 2.434 111.247 108.800 0.021 0.000 2.253 266 G HA2 -0.331 3.629 3.960 0.000 0.000 0.251 266 G HA3 -0.331 3.629 3.960 0.000 0.000 0.251 266 G C 1.339 176.244 174.900 0.007 0.000 0.998 266 G CA 0.600 45.709 45.100 0.015 0.000 0.621 266 G HN 0.608 nan 8.290 nan 0.000 0.524 267 S N 0.456 116.157 115.700 0.002 0.000 2.469 267 S HA 0.269 4.739 4.470 0.000 0.000 0.238 267 S C 2.759 177.357 174.600 -0.003 0.000 0.998 267 S CA 1.732 59.930 58.200 -0.002 0.000 0.957 267 S CB -0.494 62.702 63.200 -0.007 0.000 0.764 267 S HN 2.492 nan 8.310 nan 0.000 0.514 268 G N 1.635 110.433 108.800 -0.003 0.000 2.322 268 G HA2 -0.381 3.579 3.960 0.000 0.000 0.264 268 G HA3 -0.381 3.579 3.960 0.000 0.000 0.264 268 G C 0.359 175.255 174.900 -0.007 0.000 0.992 268 G CA 0.562 45.660 45.100 -0.003 0.000 0.624 268 G HN 0.699 nan 8.290 nan 0.000 0.543 269 R N 1.595 122.089 120.500 -0.011 0.000 2.811 269 R HA 0.385 4.725 4.340 0.000 0.000 0.265 269 R C -1.717 174.572 176.300 -0.019 0.000 1.026 269 R CA -0.438 55.654 56.100 -0.013 0.000 1.142 269 R CB -0.130 30.162 30.300 -0.014 0.000 1.027 269 R HN 0.305 nan 8.270 nan 0.000 0.465 270 P HA 0.078 nan 4.420 nan 0.000 0.274 270 P C -0.815 176.466 177.300 -0.031 0.000 1.231 270 P CA -0.258 62.831 63.100 -0.019 0.000 0.790 270 P CB 0.837 32.529 31.700 -0.012 0.000 0.951 271 A N 1.731 124.531 122.820 -0.034 0.000 2.386 271 A HA 0.421 4.741 4.320 0.000 0.000 0.246 271 A C 1.461 179.023 177.584 -0.037 0.000 1.089 271 A CA 0.262 52.269 52.037 -0.050 0.000 0.790 271 A CB -0.672 18.303 19.000 -0.041 0.000 1.042 271 A HN 0.663 nan 8.150 nan 0.000 0.497 272 G N -0.500 108.273 108.800 -0.045 0.000 3.337 272 G HA2 0.293 4.253 3.960 0.000 0.000 0.246 272 G HA3 0.293 4.253 3.960 0.000 0.000 0.246 272 G C 0.908 175.812 174.900 0.005 0.000 1.131 272 G CA 0.500 45.590 45.100 -0.017 0.000 0.773 272 G HN 0.611 nan 8.290 nan 0.000 0.544 273 L N 0.617 121.844 121.223 0.006 0.000 2.017 273 L HA 0.051 4.391 4.340 0.000 0.000 0.208 273 L C 2.492 179.381 176.870 0.032 0.000 1.073 273 L CA 2.386 57.244 54.840 0.029 0.000 0.745 273 L CB -0.285 41.793 42.059 0.032 0.000 0.894 273 L HN 0.384 nan 8.230 nan 0.000 0.432 274 E N -0.466 119.745 120.200 0.017 0.000 2.058 274 E HA -0.327 4.024 4.350 0.000 0.000 0.194 274 E C 2.449 179.047 176.600 -0.002 0.000 0.997 274 E CA 1.450 57.852 56.400 0.004 0.000 0.801 274 E CB -0.230 29.464 29.700 -0.011 0.000 0.746 274 E HN 0.472 nan 8.360 nan 0.000 0.450 275 R N 0.008 120.509 120.500 0.002 0.000 2.091 275 R HA -0.183 4.157 4.340 0.000 0.000 0.238 275 R C 2.243 178.554 176.300 0.017 0.000 1.136 275 R CA 1.476 57.579 56.100 0.004 0.000 0.959 275 R CB -0.334 29.970 30.300 0.008 0.000 0.856 275 R HN 0.241 nan 8.270 nan 0.000 0.437 276 A N 0.881 123.720 122.820 0.032 0.000 1.902 276 A HA -0.136 4.184 4.320 0.000 0.000 0.217 276 A C 2.131 179.745 177.584 0.050 0.000 1.181 276 A CA 1.437 53.503 52.037 0.048 0.000 0.623 276 A CB -0.473 18.566 19.000 0.064 0.000 0.818 276 A HN 0.363 nan 8.150 nan 0.000 0.443 277 I N -0.809 119.791 120.570 0.051 0.000 2.127 277 I HA -0.304 3.866 4.170 0.000 0.000 0.241 277 I C 2.768 178.903 176.117 0.031 0.000 1.075 277 I CA 1.669 63.008 61.300 0.065 0.000 1.334 277 I CB -0.395 37.650 38.000 0.075 0.000 1.040 277 I HN 0.279 nan 8.210 nan 0.000 0.405 278 R N 0.051 120.545 120.500 -0.010 0.000 2.105 278 R HA -0.178 4.162 4.340 0.000 0.000 0.239 278 R C 2.207 178.508 176.300 0.001 0.000 1.135 278 R CA 1.127 57.212 56.100 -0.025 0.000 0.967 278 R CB -0.376 29.899 30.300 -0.042 0.000 0.861 278 R HN 0.224 nan 8.270 nan 0.000 0.442 279 L N 0.332 121.563 121.223 0.013 0.000 2.056 279 L HA -0.078 4.262 4.340 0.000 0.000 0.207 279 L C 2.369 179.255 176.870 0.027 0.000 1.078 279 L CA 1.798 56.650 54.840 0.019 0.000 0.749 279 L CB -0.945 41.130 42.059 0.025 0.000 0.901 279 L HN 0.143 nan 8.230 nan 0.000 0.433 280 A N -1.008 121.835 122.820 0.038 0.000 1.898 280 A HA -0.148 4.172 4.320 0.000 0.000 0.216 280 A C 2.308 179.921 177.584 0.048 0.000 1.181 280 A CA 1.455 53.520 52.037 0.047 0.000 0.620 280 A CB -0.678 18.359 19.000 0.062 0.000 0.819 280 A HN 0.383 nan 8.150 nan 0.000 0.442 281 L N -0.147 121.106 121.223 0.051 0.000 2.046 281 L HA -0.221 4.119 4.340 0.000 0.000 0.208 281 L C 2.356 179.246 176.870 0.034 0.000 1.077 281 L CA 1.314 56.185 54.840 0.052 0.000 0.747 281 L CB -0.674 41.411 42.059 0.044 0.000 0.896 281 L HN 0.408 nan 8.230 nan 0.000 0.432 282 N N -0.043 118.670 118.700 0.021 0.000 2.120 282 N HA -0.223 4.517 4.740 0.000 0.000 0.188 282 N C 1.524 177.045 175.510 0.018 0.000 1.024 282 N CA 1.674 54.733 53.050 0.015 0.000 0.852 282 N CB -0.416 38.076 38.487 0.008 0.000 1.003 282 N HN 0.340 nan 8.380 nan 0.000 0.424 283 D N 0.766 121.179 120.400 0.021 0.000 2.123 283 D HA -0.063 4.577 4.640 0.000 0.000 0.196 283 D C 1.477 177.790 176.300 0.022 0.000 0.992 283 D CA 1.296 55.307 54.000 0.020 0.000 0.833 283 D CB -0.142 40.671 40.800 0.021 0.000 0.954 283 D HN 0.232 nan 8.370 nan 0.000 0.455 284 A N -0.761 122.076 122.820 0.029 0.000 2.208 284 A HA 0.406 4.726 4.320 0.000 0.000 0.209 284 A C 1.624 179.227 177.584 0.032 0.000 1.161 284 A CA 0.899 52.956 52.037 0.033 0.000 0.782 284 A CB -0.694 18.332 19.000 0.042 0.000 0.816 284 A HN 0.532 nan 8.150 nan 0.000 0.477 285 G N -0.552 108.265 108.800 0.028 0.000 2.333 285 G HA2 -0.091 3.869 3.960 0.000 0.000 0.296 285 G HA3 -0.091 3.869 3.960 0.000 0.000 0.296 285 G C 0.131 175.050 174.900 0.031 0.000 1.059 285 G CA 0.745 45.860 45.100 0.025 0.000 1.050 285 G HN 1.329 nan 8.290 nan 0.000 0.508 286 T N -0.968 113.608 114.554 0.037 0.000 2.993 286 T HA 0.722 5.072 4.350 0.000 0.000 0.312 286 T C 0.655 175.385 174.700 0.049 0.000 1.115 286 T CA 0.811 62.939 62.100 0.047 0.000 1.027 286 T CB 1.395 70.299 68.868 0.061 0.000 1.116 286 T HN 1.404 nan 8.240 nan 0.000 0.464 287 G N 3.714 112.542 108.800 0.048 0.000 2.528 287 G HA2 0.518 4.478 3.960 0.000 0.000 0.289 287 G HA3 0.518 4.478 3.960 0.000 0.000 0.289 287 G C -1.708 173.238 174.900 0.076 0.000 1.192 287 G CA -1.547 43.576 45.100 0.038 0.000 0.921 287 G HN 0.551 nan 8.290 nan 0.000 0.512 288 P HA -0.111 nan 4.420 nan 0.000 0.216 288 P C 1.311 178.776 177.300 0.276 0.000 1.150 288 P CA 1.276 64.435 63.100 0.100 0.000 0.843 288 P CB 0.239 31.820 31.700 -0.198 0.000 0.787 289 E N -0.732 119.555 120.200 0.144 0.000 2.204 289 E HA -0.160 4.190 4.350 0.000 0.000 0.195 289 E C 1.452 178.119 176.600 0.112 0.000 0.990 289 E CA 1.065 57.540 56.400 0.124 0.000 0.821 289 E CB -0.980 28.762 29.700 0.071 0.000 0.750 289 E HN 0.332 nan 8.360 nan 0.000 0.477 290 D N 0.193 120.660 120.400 0.112 0.000 2.277 290 D HA -0.027 4.613 4.640 0.000 0.000 0.208 290 D C 0.099 176.455 176.300 0.093 0.000 0.962 290 D CA 0.304 54.357 54.000 0.088 0.000 0.865 290 D CB 0.095 40.941 40.800 0.076 0.000 0.939 290 D HN 0.016 nan 8.370 nan 0.000 0.510 291 V N 2.408 122.404 119.914 0.137 0.000 2.585 291 V HA -0.029 4.091 4.120 0.000 0.000 0.296 291 V C 1.060 177.152 176.094 -0.003 0.000 1.035 291 V CA 0.361 62.709 62.300 0.079 0.000 1.084 291 V CB 1.225 33.110 31.823 0.103 0.000 0.953 291 V HN -0.014 nan 8.190 nan 0.000 0.483 292 D N 2.485 122.880 120.400 -0.007 0.000 2.338 292 D HA 0.185 4.825 4.640 0.000 0.000 0.208 292 D C 0.180 176.451 176.300 -0.049 0.000 0.997 292 D CA 0.763 54.754 54.000 -0.014 0.000 0.880 292 D CB 1.403 42.218 40.800 0.024 0.000 0.980 292 D HN 0.357 nan 8.370 nan 0.000 0.509 293 V N 0.506 120.389 119.914 -0.051 0.000 3.000 293 V HA 0.327 4.447 4.120 0.000 0.000 0.300 293 V C -1.826 174.235 176.094 -0.054 0.000 1.251 293 V CA -0.714 61.546 62.300 -0.066 0.000 0.972 293 V CB 2.484 34.331 31.823 0.040 0.000 1.065 293 V HN -0.244 nan 8.190 nan 0.000 0.431 294 V N 6.688 126.504 119.914 -0.162 0.000 2.378 294 V HA 0.509 4.629 4.120 0.000 0.000 0.288 294 V C -0.651 175.398 176.094 -0.075 0.000 1.016 294 V CA -0.351 61.893 62.300 -0.094 0.000 0.840 294 V CB 1.416 33.100 31.823 -0.232 0.000 0.994 294 V HN 0.714 nan 8.190 nan 0.000 0.431 295 F N 4.101 124.040 119.950 -0.017 0.000 2.406 295 F HA 0.594 5.121 4.527 0.000 0.000 0.358 295 F C 1.042 176.867 175.800 0.042 0.000 1.161 295 F CA -0.295 57.718 58.000 0.022 0.000 1.185 295 F CB 0.611 39.634 39.000 0.038 0.000 1.421 295 F HN 0.590 nan 8.300 nan 0.000 0.576 296 A N 2.266 125.159 122.820 0.122 0.000 2.406 296 A HA 0.067 4.387 4.320 0.000 0.000 0.243 296 A C 1.492 179.169 177.584 0.155 0.000 1.082 296 A CA -0.040 52.097 52.037 0.166 0.000 0.786 296 A CB 0.178 19.338 19.000 0.267 0.000 1.029 296 A HN 0.726 nan 8.150 nan 0.000 0.495 297 D N 0.566 121.038 120.400 0.120 0.000 2.117 297 D HA 0.077 4.717 4.640 0.000 0.000 0.197 297 D C 1.208 177.511 176.300 0.004 0.000 0.987 297 D CA 2.046 56.077 54.000 0.052 0.000 0.829 297 D CB -0.263 40.550 40.800 0.022 0.000 0.961 297 D HN 1.413 nan 8.370 nan 0.000 0.460 298 G N -0.507 108.259 108.800 -0.057 0.000 2.351 298 G HA2 -0.159 3.801 3.960 0.000 0.000 0.297 298 G HA3 -0.159 3.801 3.960 0.000 0.000 0.297 298 G C 0.998 175.782 174.900 -0.193 0.000 1.054 298 G CA 0.713 45.657 45.100 -0.258 0.000 1.123 298 G HN 0.609 nan 8.290 nan 0.000 0.512 299 A N 0.125 122.809 122.820 -0.226 0.000 1.917 299 A HA 0.353 4.673 4.320 0.000 0.000 0.219 299 A C 3.106 180.720 177.584 0.051 0.000 1.182 299 A CA 2.510 54.484 52.037 -0.106 0.000 0.633 299 A CB -0.582 18.337 19.000 -0.135 0.000 0.819 299 A HN 2.748 nan 8.150 nan 0.000 0.448 300 G N -2.981 105.768 108.800 -0.085 0.000 2.159 300 G HA2 -0.156 3.804 3.960 0.000 0.000 0.256 300 G HA3 -0.156 3.804 3.960 0.000 0.000 0.256 300 G C 0.101 175.023 174.900 0.037 0.000 0.977 300 G CA 0.252 45.376 45.100 0.040 0.000 0.652 300 G HN 1.132 nan 8.290 nan 0.000 0.531 301 V N 0.692 120.593 119.914 -0.022 0.000 2.378 301 V HA 0.349 4.469 4.120 0.000 0.000 0.288 301 V C -0.393 175.681 176.094 -0.034 0.000 1.016 301 V CA -0.941 61.354 62.300 -0.008 0.000 0.840 301 V CB 1.830 33.651 31.823 -0.003 0.000 0.994 301 V HN 0.024 nan 8.190 nan 0.000 0.431 302 P HA -0.279 nan 4.420 nan 0.000 0.216 302 P C 1.633 178.963 177.300 0.051 0.000 1.167 302 P CA 1.712 64.855 63.100 0.071 0.000 0.933 302 P CB 0.407 32.158 31.700 0.086 0.000 0.793 303 E N -0.666 119.551 120.200 0.029 0.000 2.070 303 E HA -0.201 4.149 4.350 0.000 0.000 0.197 303 E C 1.970 178.561 176.600 -0.015 0.000 1.004 303 E CA 1.170 57.581 56.400 0.019 0.000 0.805 303 E CB -0.546 29.157 29.700 0.005 0.000 0.744 303 E HN 0.139 nan 8.360 nan 0.000 0.451 304 L N 0.784 121.978 121.223 -0.050 0.000 2.056 304 L HA -0.177 4.163 4.340 0.000 0.000 0.207 304 L C 2.214 179.006 176.870 -0.130 0.000 1.078 304 L CA 0.968 55.761 54.840 -0.079 0.000 0.749 304 L CB -0.408 41.598 42.059 -0.088 0.000 0.901 304 L HN 0.120 nan 8.230 nan 0.000 0.433 305 D N 0.456 120.723 120.400 -0.222 0.000 2.117 305 D HA -0.161 4.479 4.640 0.000 0.000 0.197 305 D C 2.236 178.348 176.300 -0.313 0.000 0.987 305 D CA 1.533 55.281 54.000 -0.420 0.000 0.829 305 D CB -0.017 40.416 40.800 -0.613 0.000 0.961 305 D HN 0.299 nan 8.370 nan 0.000 0.460 306 A N 1.036 123.729 122.820 -0.212 0.000 1.902 306 A HA -0.053 4.267 4.320 0.000 0.000 0.217 306 A C 2.314 179.905 177.584 0.011 0.000 1.181 306 A CA 2.232 54.247 52.037 -0.036 0.000 0.623 306 A CB -0.650 18.463 19.000 0.188 0.000 0.818 306 A HN 0.243 nan 8.150 nan 0.000 0.443 307 A N -0.421 122.400 122.820 0.001 0.000 1.930 307 A HA -0.136 4.184 4.320 0.000 0.000 0.217 307 A C 2.029 179.628 177.584 0.026 0.000 1.175 307 A CA 1.737 53.782 52.037 0.014 0.000 0.627 307 A CB -0.488 18.512 19.000 -0.001 0.000 0.815 307 A HN 0.684 nan 8.150 nan 0.000 0.443 308 E N 0.009 120.228 120.200 0.033 0.000 2.047 308 E HA -0.102 4.248 4.350 0.000 0.000 0.191 308 E C 2.095 178.755 176.600 0.100 0.000 0.987 308 E CA 1.048 57.501 56.400 0.089 0.000 0.799 308 E CB -0.284 29.502 29.700 0.145 0.000 0.752 308 E HN 0.499 nan 8.360 nan 0.000 0.449 309 A N 1.232 124.107 122.820 0.090 0.000 1.940 309 A HA -0.209 4.111 4.320 0.000 0.000 0.219 309 A C 2.188 179.791 177.584 0.031 0.000 1.176 309 A CA 1.652 53.681 52.037 -0.013 0.000 0.631 309 A CB -0.563 18.389 19.000 -0.081 0.000 0.814 309 A HN 0.234 nan 8.150 nan 0.000 0.446 310 R N -0.502 120.029 120.500 0.052 0.000 2.075 310 R HA -0.062 4.278 4.340 0.000 0.000 0.232 310 R C 2.302 178.628 176.300 0.044 0.000 1.126 310 R CA 1.459 57.591 56.100 0.053 0.000 0.963 310 R CB -0.395 29.936 30.300 0.052 0.000 0.858 310 R HN 0.441 nan 8.270 nan 0.000 0.435 311 A N 0.620 123.468 122.820 0.046 0.000 1.930 311 A HA -0.099 4.221 4.320 0.000 0.000 0.217 311 A C 2.132 179.756 177.584 0.067 0.000 1.175 311 A CA 1.228 53.291 52.037 0.043 0.000 0.627 311 A CB -0.450 18.579 19.000 0.048 0.000 0.815 311 A HN 0.348 nan 8.150 nan 0.000 0.443 312 I N -0.405 120.230 120.570 0.108 0.000 2.252 312 I HA -0.187 3.983 4.170 0.000 0.000 0.245 312 I C 2.646 178.889 176.117 0.211 0.000 1.102 312 I CA 1.170 62.598 61.300 0.214 0.000 1.385 312 I CB -0.559 37.523 38.000 0.137 0.000 1.064 312 I HN 0.408 nan 8.210 nan 0.000 0.414 313 G N 0.493 109.354 108.800 0.103 0.000 2.422 313 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 313 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 313 G C 1.788 176.712 174.900 0.039 0.000 1.140 313 G CA 0.216 45.364 45.100 0.079 0.000 0.775 313 G HN 0.301 nan 8.290 nan 0.000 0.545 314 R N -0.510 119.997 120.500 0.011 0.000 2.148 314 R HA 0.088 4.428 4.340 0.000 0.000 0.223 314 R C 2.356 178.598 176.300 -0.096 0.000 1.088 314 R CA 0.670 56.753 56.100 -0.029 0.000 0.985 314 R CB -0.036 30.250 30.300 -0.023 0.000 0.880 314 R HN 0.329 nan 8.270 nan 0.000 0.451 315 V N -0.809 118.999 119.914 -0.175 0.000 2.575 315 V HA -0.028 4.092 4.120 0.000 0.000 0.242 315 V C 1.136 176.873 176.094 -0.594 0.000 1.045 315 V CA 1.346 63.374 62.300 -0.454 0.000 1.065 315 V CB -0.106 31.273 31.823 -0.740 0.000 0.717 315 V HN 0.138 nan 8.190 nan 0.000 0.467 316 F N 0.502 120.451 119.950 -0.001 0.000 2.731 316 F HA 0.613 5.140 4.527 0.000 0.000 0.298 316 F C 1.266 177.062 175.800 -0.007 0.000 1.106 316 F CA 0.388 58.386 58.000 -0.004 0.000 1.329 316 F CB 0.050 39.045 39.000 -0.008 0.000 1.100 316 F HN 0.238 nan 8.300 nan 0.000 0.592 317 G N 1.268 110.135 108.800 0.111 0.000 2.712 317 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 317 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 317 G C -0.556 174.388 174.900 0.073 0.000 1.181 317 G CA -1.290 43.852 45.100 0.068 0.000 0.762 317 G HN 0.187 nan 8.290 nan 0.000 0.641 318 R N 1.101 121.627 120.500 0.043 0.000 2.538 318 R HA 0.343 4.683 4.340 0.000 0.000 0.282 318 R C 0.975 177.287 176.300 0.020 0.000 1.009 318 R CA 0.909 57.028 56.100 0.031 0.000 1.063 318 R CB 0.107 30.421 30.300 0.023 0.000 0.945 318 R HN 0.786 nan 8.270 nan 0.000 0.414 319 E N 0.268 120.469 120.200 0.002 0.000 2.971 319 E HA -0.239 4.111 4.350 0.000 0.000 0.271 319 E C 1.012 177.608 176.600 -0.007 0.000 1.053 319 E CA 1.065 57.454 56.400 -0.018 0.000 0.817 319 E CB -1.307 28.383 29.700 -0.017 0.000 1.410 319 E HN 0.955 nan 8.360 nan 0.000 0.445 320 G N -0.307 108.508 108.800 0.026 0.000 2.744 320 G HA2 0.207 4.167 3.960 0.000 0.000 0.211 320 G HA3 0.207 4.167 3.960 0.000 0.000 0.211 320 G C 0.234 175.149 174.900 0.025 0.000 1.143 320 G CA 0.699 45.830 45.100 0.051 0.000 0.788 320 G HN 0.284 nan 8.290 nan 0.000 0.534 321 V N -0.265 119.619 119.914 -0.051 0.000 3.000 321 V HA 0.493 4.613 4.120 0.000 0.000 0.300 321 V C -2.660 173.330 176.094 -0.173 0.000 1.251 321 V CA -1.922 60.288 62.300 -0.150 0.000 0.972 321 V CB 2.869 34.465 31.823 -0.378 0.000 1.065 321 V HN -0.062 nan 8.190 nan 0.000 0.431 322 P HA 0.278 nan 4.420 nan 0.000 0.268 322 P C -1.186 175.984 177.300 -0.217 0.000 1.204 322 P CA 0.234 63.239 63.100 -0.158 0.000 0.768 322 P CB 0.731 32.357 31.700 -0.123 0.000 0.842 323 V N 3.133 122.910 119.914 -0.228 0.000 2.769 323 V HA 0.723 4.843 4.120 0.000 0.000 0.312 323 V C 0.163 176.090 176.094 -0.277 0.000 1.061 323 V CA -0.213 61.926 62.300 -0.268 0.000 0.931 323 V CB 2.239 33.879 31.823 -0.304 0.000 1.010 323 V HN 0.551 nan 8.190 nan 0.000 0.433 324 T N 2.452 116.805 114.554 -0.335 0.000 2.889 324 T HA 0.619 4.969 4.350 0.000 0.000 0.315 324 T C -1.739 172.814 174.700 -0.245 0.000 1.291 324 T CA -0.258 61.644 62.100 -0.331 0.000 1.028 324 T CB 1.727 70.300 68.868 -0.492 0.000 1.235 324 T HN 0.395 nan 8.240 nan 0.000 0.491 325 V N 6.367 126.214 119.914 -0.112 0.000 2.465 325 V HA 0.316 4.436 4.120 0.000 0.000 0.263 325 V C -2.080 174.008 176.094 -0.009 0.000 0.981 325 V CA -1.269 61.019 62.300 -0.020 0.000 0.838 325 V CB 1.176 32.998 31.823 -0.003 0.000 1.068 325 V HN 0.661 nan 8.190 nan 0.000 0.458 326 P HA -0.104 nan 4.420 nan 0.000 0.226 326 P C 1.505 178.894 177.300 0.148 0.000 1.153 326 P CA 0.771 63.935 63.100 0.106 0.000 0.777 326 P CB 0.141 31.974 31.700 0.220 0.000 0.794 327 K N -0.391 120.110 120.400 0.168 0.000 2.585 327 K HA -0.061 4.259 4.320 0.000 0.000 0.194 327 K C 1.264 178.009 176.600 0.242 0.000 1.037 327 K CA 1.509 57.928 56.287 0.220 0.000 0.964 327 K CB -1.235 31.398 32.500 0.223 0.000 0.787 327 K HN 0.160 nan 8.250 nan 0.000 0.488 328 T N -1.185 113.398 114.554 0.049 0.000 2.977 328 T HA -0.143 4.207 4.350 0.000 0.000 0.271 328 T C 1.930 176.715 174.700 0.142 0.000 1.105 328 T CA 1.470 63.547 62.100 -0.039 0.000 1.116 328 T CB -0.592 68.178 68.868 -0.164 0.000 0.878 328 T HN 0.466 nan 8.240 nan 0.000 0.509 329 T N -0.741 113.914 114.554 0.168 0.000 3.081 329 T HA 0.113 4.463 4.350 0.000 0.000 0.250 329 T C 1.789 176.641 174.700 0.253 0.000 1.100 329 T CA 0.802 63.032 62.100 0.217 0.000 1.038 329 T CB -0.222 68.740 68.868 0.156 0.000 0.962 329 T HN 0.611 nan 8.240 nan 0.000 0.516 330 T N -2.888 111.816 114.554 0.250 0.000 2.966 330 T HA 0.558 4.908 4.350 0.000 0.000 0.254 330 T C 1.156 175.950 174.700 0.156 0.000 0.961 330 T CA 0.451 62.678 62.100 0.212 0.000 0.915 330 T CB 0.248 69.237 68.868 0.203 0.000 1.186 330 T HN 1.179 nan 8.240 nan 0.000 0.505 331 G N 1.660 110.570 108.800 0.183 0.000 2.712 331 G HA2 -0.062 3.898 3.960 0.000 0.000 0.683 331 G HA3 -0.062 3.898 3.960 0.000 0.000 0.683 331 G C -1.070 173.771 174.900 -0.098 0.000 1.320 331 G CA -1.050 44.043 45.100 -0.011 0.000 0.847 331 G HN 0.593 nan 8.290 nan 0.000 0.553 332 R N -0.062 120.232 120.500 -0.344 0.000 2.267 332 R HA 0.377 4.717 4.340 0.000 0.000 0.319 332 R C 1.078 177.087 176.300 -0.485 0.000 1.067 332 R CA -0.393 55.424 56.100 -0.471 0.000 0.936 332 R CB 0.422 30.176 30.300 -0.911 0.000 1.006 332 R HN 0.413 nan 8.270 nan 0.000 0.452 333 L N 4.082 125.121 121.223 -0.306 0.000 2.653 333 L HA 0.123 4.463 4.340 0.000 0.000 0.231 333 L C 0.052 176.878 176.870 -0.074 0.000 1.153 333 L CA -0.107 54.646 54.840 -0.145 0.000 0.933 333 L CB -0.707 41.321 42.059 -0.051 0.000 1.175 333 L HN 0.734 nan 8.230 nan 0.000 0.473 334 Y N -0.405 119.830 120.300 -0.108 0.000 2.836 334 Y HA -0.522 4.028 4.550 0.000 0.000 0.470 334 Y C 2.424 178.263 175.900 -0.102 0.000 1.156 334 Y CA 1.688 59.718 58.100 -0.117 0.000 2.676 334 Y CB -1.753 36.650 38.460 -0.094 0.000 1.184 334 Y HN 0.304 nan 8.280 nan 0.000 0.622 335 S N 0.729 116.494 115.700 0.108 0.000 2.474 335 S HA 0.055 4.525 4.470 0.000 0.000 0.235 335 S C 1.826 176.414 174.600 -0.021 0.000 0.997 335 S CA 1.043 59.246 58.200 0.005 0.000 0.949 335 S CB -0.543 62.647 63.200 -0.018 0.000 0.766 335 S HN 0.892 nan 8.310 nan 0.000 0.517 336 G N 0.649 109.442 108.800 -0.012 0.000 2.683 336 G HA2 0.332 4.292 3.960 0.000 0.000 0.213 336 G HA3 0.332 4.292 3.960 0.000 0.000 0.213 336 G C 1.232 176.098 174.900 -0.058 0.000 1.142 336 G CA 0.254 45.329 45.100 -0.043 0.000 0.793 336 G HN 0.580 nan 8.290 nan 0.000 0.534 337 G N 1.301 110.063 108.800 -0.064 0.000 2.480 337 G HA2 0.002 3.962 3.960 0.000 0.000 0.216 337 G HA3 0.002 3.962 3.960 0.000 0.000 0.216 337 G C 1.771 176.649 174.900 -0.036 0.000 1.200 337 G CA 1.393 46.456 45.100 -0.062 0.000 0.782 337 G HN 0.475 nan 8.290 nan 0.000 0.554 338 G N 1.595 110.372 108.800 -0.038 0.000 2.459 338 G HA2 -0.103 3.857 3.960 0.000 0.000 0.217 338 G HA3 -0.103 3.857 3.960 0.000 0.000 0.217 338 G C 0.095 174.968 174.900 -0.045 0.000 1.183 338 G CA 1.323 46.407 45.100 -0.028 0.000 0.776 338 G HN 0.404 nan 8.290 nan 0.000 0.552 339 P HA -0.096 nan 4.420 nan 0.000 0.215 339 P C 2.033 179.275 177.300 -0.096 0.000 1.157 339 P CA 0.624 63.676 63.100 -0.079 0.000 0.874 339 P CB -0.099 31.554 31.700 -0.079 0.000 0.790 340 L N -0.294 120.873 121.223 -0.093 0.000 2.083 340 L HA -0.156 4.184 4.340 0.000 0.000 0.209 340 L C 1.506 178.354 176.870 -0.038 0.000 1.083 340 L CA 2.061 56.834 54.840 -0.111 0.000 0.752 340 L CB -1.393 40.585 42.059 -0.135 0.000 0.899 340 L HN -0.129 nan 8.230 nan 0.000 0.433 341 D N -1.176 119.217 120.400 -0.011 0.000 2.144 341 D HA -0.134 4.506 4.640 0.000 0.000 0.200 341 D C 2.356 178.550 176.300 -0.177 0.000 0.978 341 D CA 1.302 55.304 54.000 0.005 0.000 0.833 341 D CB -0.119 40.718 40.800 0.063 0.000 0.961 341 D HN 0.221 nan 8.370 nan 0.000 0.470 342 V N 0.390 120.212 119.914 -0.154 0.000 2.295 342 V HA -0.211 3.909 4.120 0.000 0.000 0.246 342 V C 2.603 178.561 176.094 -0.227 0.000 1.049 342 V CA 1.029 63.210 62.300 -0.199 0.000 1.024 342 V CB -0.425 31.318 31.823 -0.133 0.000 0.648 342 V HN 0.067 nan 8.190 nan 0.000 0.447 343 V N 0.103 119.907 119.914 -0.183 0.000 2.255 343 V HA -0.307 3.813 4.120 0.000 0.000 0.247 343 V C 2.581 178.594 176.094 -0.136 0.000 1.051 343 V CA 2.757 64.938 62.300 -0.200 0.000 1.018 343 V CB -1.175 30.548 31.823 -0.166 0.000 0.641 343 V HN 0.640 nan 8.190 nan 0.000 0.445 344 T N 0.299 114.859 114.554 0.011 0.000 2.788 344 T HA -0.161 4.189 4.350 0.000 0.000 0.268 344 T C 2.023 176.700 174.700 -0.039 0.000 1.044 344 T CA 1.572 63.794 62.100 0.204 0.000 1.139 344 T CB -0.436 68.684 68.868 0.419 0.000 0.867 344 T HN 0.582 nan 8.240 nan 0.000 0.454 345 A N 1.367 123.858 122.820 -0.549 0.000 1.855 345 A HA 0.059 4.379 4.320 0.000 0.000 0.215 345 A C 2.327 179.750 177.584 -0.269 0.000 1.191 345 A CA 1.094 52.642 52.037 -0.814 0.000 0.613 345 A CB -0.918 17.444 19.000 -1.065 0.000 0.829 345 A HN 0.446 nan 8.150 nan 0.000 0.442 346 L N -0.931 120.151 121.223 -0.236 0.000 2.043 346 L HA -0.250 4.090 4.340 0.000 0.000 0.212 346 L C 2.858 179.653 176.870 -0.125 0.000 1.075 346 L CA 1.339 56.102 54.840 -0.129 0.000 0.752 346 L CB -0.474 41.500 42.059 -0.140 0.000 0.891 346 L HN 0.363 nan 8.230 nan 0.000 0.432 347 M N -0.926 118.510 119.600 -0.272 0.000 2.159 347 M HA -0.165 4.315 4.480 0.000 0.000 0.263 347 M C 2.501 178.562 176.300 -0.399 0.000 1.063 347 M CA 1.506 56.468 55.300 -0.564 0.000 1.110 347 M CB -1.004 30.851 32.600 -1.241 0.000 1.374 347 M HN 0.194 nan 8.290 nan 0.000 0.411 348 S N 0.979 116.658 115.700 -0.035 0.000 2.368 348 S HA -0.051 4.419 4.470 0.000 0.000 0.225 348 S C 2.029 176.717 174.600 0.147 0.000 1.030 348 S CA 0.994 59.353 58.200 0.265 0.000 0.999 348 S CB -0.332 63.128 63.200 0.433 0.000 0.844 348 S HN 0.420 nan 8.310 nan 0.000 0.459 349 L N 0.893 122.164 121.223 0.080 0.000 2.017 349 L HA -0.103 4.238 4.340 0.000 0.000 0.208 349 L C 2.797 179.699 176.870 0.053 0.000 1.073 349 L CA 1.376 56.258 54.840 0.069 0.000 0.745 349 L CB -0.497 41.594 42.059 0.053 0.000 0.894 349 L HN 0.241 nan 8.230 nan 0.000 0.432 350 R N 0.237 120.750 120.500 0.022 0.000 2.081 350 R HA -0.189 4.151 4.340 0.000 0.000 0.235 350 R C 2.051 178.362 176.300 0.018 0.000 1.131 350 R CA 1.543 57.651 56.100 0.013 0.000 0.960 350 R CB 0.062 30.356 30.300 -0.009 0.000 0.856 350 R HN 0.182 nan 8.270 nan 0.000 0.436 351 E N -1.304 118.912 120.200 0.026 0.000 2.435 351 E HA 0.071 4.421 4.350 0.000 0.000 0.195 351 E C 0.708 177.383 176.600 0.124 0.000 1.029 351 E CA 0.800 57.261 56.400 0.101 0.000 0.865 351 E CB 0.557 30.392 29.700 0.226 0.000 0.833 351 E HN 0.590 nan 8.360 nan 0.000 0.510 352 G N -0.044 108.823 108.800 0.113 0.000 2.143 352 G HA2 -0.246 3.714 3.960 0.000 0.000 0.249 352 G HA3 -0.246 3.714 3.960 0.000 0.000 0.249 352 G C 0.203 175.173 174.900 0.116 0.000 0.981 352 G CA 0.426 45.585 45.100 0.098 0.000 0.665 352 G HN 0.505 nan 8.290 nan 0.000 0.528 353 V N -2.412 117.607 119.914 0.174 0.000 2.962 353 V HA 0.845 4.965 4.120 0.000 0.000 0.313 353 V C 0.336 176.555 176.094 0.208 0.000 1.099 353 V CA -1.867 60.530 62.300 0.161 0.000 0.971 353 V CB 2.171 34.085 31.823 0.152 0.000 1.028 353 V HN 0.288 nan 8.190 nan 0.000 0.430 354 I N 3.126 123.773 120.570 0.128 0.000 2.342 354 I HA 0.599 4.769 4.170 0.000 0.000 0.291 354 I C 1.056 177.222 176.117 0.082 0.000 1.010 354 I CA -0.370 61.007 61.300 0.129 0.000 1.308 354 I CB 1.544 39.553 38.000 0.016 0.000 1.400 354 I HN 0.982 nan 8.210 nan 0.000 0.488 355 A N 9.821 132.748 122.820 0.178 0.000 2.546 355 A HA 0.309 4.629 4.320 0.000 0.000 0.243 355 A C -2.231 175.309 177.584 -0.074 0.000 1.063 355 A CA -0.698 51.356 52.037 0.028 0.000 0.757 355 A CB -0.543 18.593 19.000 0.227 0.000 0.991 355 A HN 0.442 nan 8.150 nan 0.000 0.503 356 P HA 0.332 nan 4.420 nan 0.000 0.281 356 P C -0.452 176.791 177.300 -0.095 0.000 1.281 356 P CA -0.282 62.752 63.100 -0.111 0.000 0.811 356 P CB 0.949 32.585 31.700 -0.106 0.000 1.154 357 T N 0.233 114.737 114.554 -0.085 0.000 2.795 357 T HA 0.576 4.926 4.350 0.000 0.000 0.282 357 T C 0.075 174.745 174.700 -0.049 0.000 0.980 357 T CA -0.170 61.891 62.100 -0.066 0.000 1.012 357 T CB 0.924 69.755 68.868 -0.061 0.000 0.936 357 T HN 0.489 nan 8.240 nan 0.000 0.457 358 A N 1.727 124.525 122.820 -0.036 0.000 2.281 358 A HA 0.825 5.145 4.320 0.000 0.000 0.329 358 A C 1.475 179.050 177.584 -0.014 0.000 1.122 358 A CA 0.068 52.099 52.037 -0.010 0.000 0.850 358 A CB 0.005 19.025 19.000 0.034 0.000 1.207 358 A HN 1.325 nan 8.150 nan 0.000 0.495 359 G N -0.874 107.933 108.800 0.011 0.000 2.855 359 G HA2 -0.263 3.697 3.960 0.000 0.000 0.231 359 G HA3 -0.263 3.697 3.960 0.000 0.000 0.231 359 G C 0.571 175.470 174.900 -0.002 0.000 1.242 359 G CA 0.511 45.615 45.100 0.007 0.000 0.789 359 G HN 1.600 nan 8.290 nan 0.000 0.517 360 V N 2.602 122.508 119.914 -0.014 0.000 2.557 360 V HA 0.377 4.497 4.120 0.000 0.000 0.301 360 V C 1.683 177.782 176.094 0.008 0.000 1.026 360 V CA 1.819 64.121 62.300 0.002 0.000 1.137 360 V CB 1.086 32.917 31.823 0.013 0.000 0.917 360 V HN 1.031 nan 8.190 nan 0.000 0.484 361 T N -0.477 114.086 114.554 0.014 0.000 2.969 361 T HA 0.181 4.531 4.350 0.000 0.000 0.258 361 T C 0.608 175.314 174.700 0.010 0.000 0.962 361 T CA 0.377 62.482 62.100 0.008 0.000 0.903 361 T CB 0.502 69.374 68.868 0.006 0.000 1.177 361 T HN 0.525 nan 8.240 nan 0.000 0.511 362 S N 1.357 117.069 115.700 0.019 0.000 2.652 362 S HA 0.596 5.066 4.470 0.000 0.000 0.252 362 S C -0.914 173.702 174.600 0.028 0.000 1.219 362 S CA -0.474 57.734 58.200 0.013 0.000 1.151 362 S CB 0.853 64.055 63.200 0.003 0.000 1.080 362 S HN 0.273 nan 8.310 nan 0.000 0.481 363 V N 6.892 126.824 119.914 0.029 0.000 2.406 363 V HA 0.397 4.517 4.120 0.000 0.000 0.272 363 V C -2.051 174.018 176.094 -0.041 0.000 1.043 363 V CA -1.734 60.600 62.300 0.058 0.000 0.915 363 V CB 0.955 32.828 31.823 0.083 0.000 0.988 363 V HN 0.662 nan 8.190 nan 0.000 0.466 364 P HA 0.145 nan 4.420 nan 0.000 0.268 364 P C 0.643 177.796 177.300 -0.246 0.000 1.204 364 P CA -0.360 62.555 63.100 -0.307 0.000 0.768 364 P CB 0.581 31.898 31.700 -0.638 0.000 0.842 365 R N 3.917 124.328 120.500 -0.148 0.000 2.127 365 R HA -0.209 4.131 4.340 0.000 0.000 0.238 365 R C 1.752 178.004 176.300 -0.080 0.000 1.134 365 R CA 1.870 57.919 56.100 -0.084 0.000 0.975 365 R CB -1.017 29.247 30.300 -0.060 0.000 0.865 365 R HN 0.561 nan 8.270 nan 0.000 0.447 366 E N -0.829 119.282 120.200 -0.148 0.000 2.130 366 E HA -0.246 4.104 4.350 0.000 0.000 0.196 366 E C 1.038 177.674 176.600 0.061 0.000 0.998 366 E CA 1.425 57.773 56.400 -0.087 0.000 0.806 366 E CB -0.167 29.435 29.700 -0.163 0.000 0.738 366 E HN 0.482 nan 8.360 nan 0.000 0.459 367 Y N -0.342 119.969 120.300 0.019 0.000 2.439 367 Y HA 0.140 4.690 4.550 0.000 0.000 0.292 367 Y C 1.755 177.634 175.900 -0.036 0.000 1.130 367 Y CA 0.731 58.837 58.100 0.009 0.000 1.254 367 Y CB -0.743 37.730 38.460 0.022 0.000 1.000 367 Y HN 0.167 nan 8.280 nan 0.000 0.554 368 G N 1.716 110.578 108.800 0.103 0.000 2.371 368 G HA2 -0.271 3.689 3.960 0.000 0.000 0.299 368 G HA3 -0.271 3.689 3.960 0.000 0.000 0.299 368 G C 0.095 174.995 174.900 -0.000 0.000 1.014 368 G CA 0.684 45.806 45.100 0.037 0.000 1.097 368 G HN 0.549 nan 8.290 nan 0.000 0.512 369 I N -3.375 117.174 120.570 -0.034 0.000 2.785 369 I HA 0.748 4.918 4.170 0.000 0.000 0.302 369 I C -0.761 175.293 176.117 -0.104 0.000 1.069 369 I CA -1.580 59.652 61.300 -0.113 0.000 1.045 369 I CB 2.408 40.243 38.000 -0.275 0.000 1.236 369 I HN -0.042 nan 8.210 nan 0.000 0.429 370 D N 5.152 125.482 120.400 -0.117 0.000 2.524 370 D HA 0.327 4.967 4.640 0.000 0.000 0.222 370 D C -0.902 175.318 176.300 -0.133 0.000 1.142 370 D CA -0.132 53.808 54.000 -0.100 0.000 0.973 370 D CB 0.455 41.205 40.800 -0.084 0.000 1.025 370 D HN 0.594 nan 8.370 nan 0.000 0.519 371 L N 3.550 124.696 121.223 -0.128 0.000 2.290 371 L HA 0.296 4.636 4.340 0.000 0.000 0.284 371 L C -0.294 176.515 176.870 -0.103 0.000 1.078 371 L CA -0.784 53.974 54.840 -0.136 0.000 0.815 371 L CB 1.292 43.283 42.059 -0.112 0.000 1.162 371 L HN 0.072 nan 8.230 nan 0.000 0.435 372 V N 6.906 126.747 119.914 -0.121 0.000 2.415 372 V HA 0.179 4.299 4.120 0.000 0.000 0.267 372 V C 0.292 176.335 176.094 -0.085 0.000 1.042 372 V CA 0.023 62.261 62.300 -0.103 0.000 1.000 372 V CB 0.458 32.205 31.823 -0.127 0.000 1.015 372 V HN 0.531 nan 8.190 nan 0.000 0.478 373 L N 4.488 125.673 121.223 -0.064 0.000 2.354 373 L HA 0.903 5.243 4.340 0.000 0.000 0.269 373 L C 1.071 177.912 176.870 -0.047 0.000 1.005 373 L CA 0.132 54.941 54.840 -0.050 0.000 0.819 373 L CB 1.826 43.864 42.059 -0.035 0.000 1.311 373 L HN 0.766 nan 8.230 nan 0.000 0.423 374 G N 1.425 110.198 108.800 -0.045 0.000 2.779 374 G HA2 -0.196 3.764 3.960 0.000 0.000 0.284 374 G HA3 -0.196 3.764 3.960 0.000 0.000 0.284 374 G C -0.049 174.815 174.900 -0.059 0.000 1.326 374 G CA -0.353 44.721 45.100 -0.044 0.000 0.983 374 G HN 0.526 nan 8.290 nan 0.000 0.555 375 E N 2.687 122.854 120.200 -0.056 0.000 2.349 375 E HA 0.525 4.875 4.350 0.000 0.000 0.262 375 E C -2.183 174.374 176.600 -0.072 0.000 1.088 375 E CA -1.681 54.680 56.400 -0.065 0.000 0.899 375 E CB 0.274 29.944 29.700 -0.050 0.000 1.044 375 E HN 0.276 nan 8.360 nan 0.000 0.420 376 P HA 0.154 nan 4.420 nan 0.000 0.271 376 P C -0.417 176.860 177.300 -0.039 0.000 1.218 376 P CA -0.006 63.049 63.100 -0.074 0.000 0.780 376 P CB 0.556 32.202 31.700 -0.091 0.000 0.901 377 R N 1.685 122.170 120.500 -0.025 0.000 2.229 377 R HA 0.311 4.651 4.340 0.000 0.000 0.332 377 R C -0.357 175.949 176.300 0.011 0.000 0.989 377 R CA -0.337 55.754 56.100 -0.015 0.000 0.842 377 R CB 0.446 30.729 30.300 -0.029 0.000 1.119 377 R HN 0.496 nan 8.270 nan 0.000 0.456 378 S N 2.278 117.987 115.700 0.013 0.000 3.483 378 S HA 0.021 4.491 4.470 0.000 0.000 0.274 378 S C 0.963 175.579 174.600 0.025 0.000 1.289 378 S CA -0.446 57.772 58.200 0.029 0.000 0.938 378 S CB 0.680 63.896 63.200 0.027 0.000 1.453 378 S HN 0.749 nan 8.310 nan 0.000 0.494 379 T N -1.674 112.898 114.554 0.030 0.000 3.069 379 T HA 0.507 4.857 4.350 0.000 0.000 0.252 379 T C 0.987 175.707 174.700 0.033 0.000 1.053 379 T CA 0.201 62.315 62.100 0.024 0.000 0.964 379 T CB -0.433 68.444 68.868 0.014 0.000 1.005 379 T HN 1.672 nan 8.240 nan 0.000 0.532 380 A N 2.635 125.484 122.820 0.048 0.000 2.519 380 A HA -0.047 4.273 4.320 0.000 0.000 0.297 380 A C -1.573 176.042 177.584 0.051 0.000 1.472 380 A CA 0.161 52.229 52.037 0.051 0.000 0.739 380 A CB -2.231 16.791 19.000 0.037 0.000 1.096 380 A HN 0.616 nan 8.150 nan 0.000 0.414 381 P HA 0.200 nan 4.420 nan 0.000 0.269 381 P C 0.636 177.974 177.300 0.063 0.000 1.215 381 P CA 0.018 63.157 63.100 0.064 0.000 0.780 381 P CB 0.745 32.498 31.700 0.089 0.000 0.898 382 R N -0.434 120.099 120.500 0.055 0.000 2.412 382 R HA 0.170 4.511 4.340 0.000 0.000 0.212 382 R C -0.029 176.305 176.300 0.057 0.000 0.878 382 R CA 0.436 56.568 56.100 0.053 0.000 1.022 382 R CB 0.705 31.030 30.300 0.042 0.000 1.265 382 R HN 0.476 nan 8.270 nan 0.000 0.620 383 T N 0.624 115.213 114.554 0.058 0.000 2.841 383 T HA 0.627 4.977 4.350 0.000 0.000 0.285 383 T C -1.205 173.536 174.700 0.068 0.000 0.991 383 T CA -0.491 61.645 62.100 0.060 0.000 0.966 383 T CB 1.900 70.805 68.868 0.062 0.000 0.962 383 T HN 0.152 nan 8.240 nan 0.000 0.438 384 A N 2.945 125.807 122.820 0.069 0.000 2.365 384 A HA 0.880 5.200 4.320 0.000 0.000 0.318 384 A C -1.191 176.444 177.584 0.085 0.000 1.091 384 A CA -0.729 51.366 52.037 0.096 0.000 0.763 384 A CB 1.169 20.223 19.000 0.089 0.000 1.248 384 A HN 0.720 nan 8.150 nan 0.000 0.442 385 L N 2.684 123.976 121.223 0.115 0.000 2.322 385 L HA 0.734 5.074 4.340 0.000 0.000 0.281 385 L C -1.099 175.863 176.870 0.154 0.000 1.014 385 L CA -0.269 54.642 54.840 0.118 0.000 0.815 385 L CB 1.833 43.969 42.059 0.129 0.000 1.247 385 L HN 0.418 nan 8.230 nan 0.000 0.421 386 V N 6.315 126.296 119.914 0.112 0.000 2.448 386 V HA 0.517 4.637 4.120 0.000 0.000 0.295 386 V C -0.150 176.010 176.094 0.111 0.000 1.025 386 V CA -0.547 61.825 62.300 0.120 0.000 0.859 386 V CB 1.572 33.407 31.823 0.020 0.000 0.988 386 V HN 0.637 nan 8.190 nan 0.000 0.431 387 L N 3.855 125.156 121.223 0.130 0.000 2.342 387 L HA 0.993 5.333 4.340 0.000 0.000 0.271 387 L C -0.045 176.875 176.870 0.083 0.000 1.008 387 L CA -0.639 54.265 54.840 0.107 0.000 0.818 387 L CB 2.049 44.180 42.059 0.119 0.000 1.296 387 L HN 0.748 nan 8.230 nan 0.000 0.427 388 A N 2.527 125.387 122.820 0.066 0.000 2.488 388 A HA 0.853 5.173 4.320 0.000 0.000 0.298 388 A C -1.144 176.470 177.584 0.051 0.000 1.044 388 A CA -0.664 51.398 52.037 0.041 0.000 0.693 388 A CB 1.785 20.799 19.000 0.024 0.000 1.272 388 A HN 0.755 nan 8.150 nan 0.000 0.402 389 R N 0.179 120.696 120.500 0.029 0.000 2.740 389 R HA 0.683 5.023 4.340 0.000 0.000 0.282 389 R C 0.142 176.477 176.300 0.058 0.000 0.969 389 R CA -0.178 55.958 56.100 0.061 0.000 0.918 389 R CB 2.410 32.728 30.300 0.029 0.000 1.175 389 R HN 0.963 nan 8.270 nan 0.000 0.464 390 G N 1.033 109.940 108.800 0.178 0.000 2.416 390 G HA2 0.380 4.340 3.960 0.000 0.000 0.329 390 G HA3 0.380 4.340 3.960 0.000 0.000 0.329 390 G C -0.923 174.156 174.900 0.299 0.000 1.173 390 G CA -0.789 44.415 45.100 0.174 0.000 0.929 390 G HN 0.486 nan 8.290 nan 0.000 0.475 391 R N 0.708 121.284 120.500 0.127 0.000 2.523 391 R HA -0.007 4.333 4.340 0.000 0.000 0.281 391 R C -0.091 176.356 176.300 0.245 0.000 0.969 391 R CA 0.988 57.074 56.100 -0.023 0.000 1.093 391 R CB -0.100 30.095 30.300 -0.174 0.000 0.917 391 R HN 0.787 nan 8.270 nan 0.000 0.408 392 W N 1.886 123.295 121.300 0.181 0.000 1.796 392 W HA -0.195 4.465 4.660 0.000 0.000 0.266 392 W C 1.004 177.431 176.519 -0.154 0.000 1.069 392 W CA 0.163 57.571 57.345 0.104 0.000 0.455 392 W CB -1.629 27.978 29.460 0.244 0.000 2.095 392 W HN 0.982 nan 8.180 nan 0.000 1.161 393 G N -1.542 107.257 108.800 -0.002 0.000 2.192 393 G HA2 -0.207 3.753 3.960 0.000 0.000 0.193 393 G HA3 -0.207 3.753 3.960 0.000 0.000 0.193 393 G C -0.115 174.623 174.900 -0.270 0.000 0.999 393 G CA -0.491 44.372 45.100 -0.395 0.000 0.659 393 G HN 0.229 nan 8.290 nan 0.000 0.503 394 F N 2.227 122.286 119.950 0.181 0.000 2.538 394 F HA 0.427 4.954 4.527 0.000 0.000 0.371 394 F C 0.774 176.643 175.800 0.114 0.000 1.087 394 F CA -0.304 57.858 58.000 0.269 0.000 1.250 394 F CB 0.567 39.711 39.000 0.239 0.000 1.110 394 F HN -0.055 nan 8.300 nan 0.000 0.570 395 N N 1.835 120.692 118.700 0.262 0.000 2.314 395 N HA 0.368 5.108 4.740 0.000 0.000 0.294 395 N C -1.226 174.376 175.510 0.154 0.000 1.029 395 N CA -0.484 52.660 53.050 0.157 0.000 0.845 395 N CB 2.153 40.697 38.487 0.094 0.000 1.321 395 N HN 0.479 nan 8.380 nan 0.000 0.481 396 S N 0.488 116.259 115.700 0.119 0.000 2.541 396 S HA 0.847 5.317 4.470 0.000 0.000 0.280 396 S C -1.541 173.108 174.600 0.082 0.000 1.112 396 S CA -0.520 57.739 58.200 0.099 0.000 0.925 396 S CB 1.255 64.507 63.200 0.086 0.000 1.067 396 S HN 0.673 nan 8.310 nan 0.000 0.479 397 A N 2.323 125.188 122.820 0.075 0.000 2.455 397 A HA 0.923 5.243 4.320 0.000 0.000 0.300 397 A C -0.824 176.798 177.584 0.064 0.000 1.040 397 A CA -0.347 51.736 52.037 0.077 0.000 0.697 397 A CB 1.449 20.502 19.000 0.088 0.000 1.265 397 A HN 1.427 nan 8.150 nan 0.000 0.407 398 A N 0.879 123.735 122.820 0.060 0.000 2.449 398 A HA 0.784 5.104 4.320 0.000 0.000 0.302 398 A C -0.785 176.827 177.584 0.048 0.000 1.048 398 A CA -0.213 51.849 52.037 0.043 0.000 0.708 398 A CB 1.521 20.533 19.000 0.019 0.000 1.274 398 A HN 2.272 nan 8.150 nan 0.000 0.410 399 V N 3.371 123.312 119.914 0.045 0.000 2.459 399 V HA 0.817 4.937 4.120 0.000 0.000 0.295 399 V C -1.049 175.064 176.094 0.031 0.000 1.029 399 V CA -0.579 61.752 62.300 0.051 0.000 0.874 399 V CB 0.930 32.795 31.823 0.071 0.000 0.985 399 V HN 0.752 nan 8.190 nan 0.000 0.438 400 L N 6.520 127.756 121.223 0.023 0.000 2.342 400 L HA 0.743 5.083 4.340 0.000 0.000 0.271 400 L C 0.096 176.986 176.870 0.032 0.000 1.008 400 L CA -0.829 54.018 54.840 0.012 0.000 0.818 400 L CB 2.069 44.112 42.059 -0.026 0.000 1.296 400 L HN 0.600 nan 8.230 nan 0.000 0.427 401 R N 1.180 121.705 120.500 0.043 0.000 2.670 401 R HA 0.473 4.813 4.340 0.000 0.000 0.289 401 R C -0.618 175.731 176.300 0.081 0.000 0.965 401 R CA -1.154 54.982 56.100 0.060 0.000 0.899 401 R CB 2.162 32.501 30.300 0.065 0.000 1.173 401 R HN 0.425 nan 8.270 nan 0.000 0.456 402 R N 2.264 122.814 120.500 0.083 0.000 2.623 402 R HA 0.055 4.395 4.340 0.000 0.000 0.271 402 R C -0.125 176.276 176.300 0.168 0.000 1.043 402 R CA 0.336 56.499 56.100 0.105 0.000 1.083 402 R CB 0.240 30.583 30.300 0.072 0.000 0.974 402 R HN 0.558 nan 8.270 nan 0.000 0.436 403 F N 0.000 119.949 119.950 -0.001 0.000 2.286 403 F HA 0.000 4.527 4.527 0.000 0.000 0.279 403 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 403 F CB 0.000 38.985 39.000 -0.026 0.000 1.145 403 F HN 0.000 nan 8.300 nan 0.000 0.574