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 1nyt_1_C DATA FIRST_RESID 1 DATA SEQUENCE METYAVFGNP IAHSKSPFIH QQFAQQLNIE HPYGRVLAPI NDFINTLNAF DATA SEQUENCE FSAGGKGANV TVPFKEEAFA RADELTERAA LAGAVNTLMR LEDGRLLGDN DATA SEQUENCE TDGVGLLSDL ERLSFIRPGL RILLIGAGGA SRGVLLPLLS LDCAVTITNR DATA SEQUENCE TVSRAEELAK LFAHTGSIQA LSMDELEGHE FDLIINATSS GISGDIPAIP DATA SEQUENCE SSLIHPGIYC YDMFYQKGKT PFLAWCEQRG SKRNADGLGM LVAQAAHAFL DATA SEQUENCE LWHGVLPDVE PVIKQLQEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.241 176.300 -0.099 0.000 1.140 1 M CA 0.000 55.242 55.300 -0.097 0.000 0.988 1 M CB 0.000 32.524 32.600 -0.127 0.000 1.302 2 E N 2.816 122.956 120.200 -0.100 0.000 2.179 2 E HA 0.442 4.792 4.350 0.000 0.000 0.275 2 E C 0.245 176.727 176.600 -0.197 0.000 0.945 2 E CA -0.359 55.990 56.400 -0.085 0.000 0.792 2 E CB 1.901 31.581 29.700 -0.033 0.000 1.125 2 E HN 0.708 nan 8.360 nan 0.000 0.397 3 T N 1.581 115.994 114.554 -0.235 0.000 2.985 3 T HA -0.008 4.342 4.350 0.000 0.000 0.266 3 T C -0.082 174.149 174.700 -0.783 0.000 1.076 3 T CA 1.208 63.005 62.100 -0.504 0.000 1.135 3 T CB -0.038 68.621 68.868 -0.349 0.000 0.890 3 T HN 0.327 nan 8.240 nan 0.000 0.480 4 Y N -0.233 119.936 120.300 -0.219 0.000 2.512 4 Y HA 0.681 5.231 4.550 0.000 0.000 0.348 4 Y C -0.111 175.418 175.900 -0.618 0.000 0.990 4 Y CA -1.405 56.446 58.100 -0.416 0.000 1.033 4 Y CB 1.903 40.014 38.460 -0.583 0.000 1.259 4 Y HN 0.033 nan 8.280 nan 0.000 0.461 5 A N 0.821 123.200 122.820 -0.736 0.000 2.608 5 A HA 0.640 4.960 4.320 0.000 0.000 0.292 5 A C -2.157 175.074 177.584 -0.588 0.000 1.066 5 A CA -0.696 50.808 52.037 -0.889 0.000 0.676 5 A CB 1.228 19.846 19.000 -0.637 0.000 1.277 5 A HN 0.617 nan 8.150 nan 0.000 0.413 6 V N 1.196 120.929 119.914 -0.301 0.000 2.481 6 V HA 0.739 4.859 4.120 0.000 0.000 0.286 6 V C -1.228 174.896 176.094 0.051 0.000 1.042 6 V CA -0.490 61.888 62.300 0.131 0.000 0.928 6 V CB 0.763 32.787 31.823 0.336 0.000 0.986 6 V HN 0.639 nan 8.190 nan 0.000 0.462 7 F N 5.116 125.113 119.950 0.079 0.000 2.436 7 F HA 0.855 5.382 4.527 0.000 0.000 0.340 7 F C 0.754 176.722 175.800 0.279 0.000 1.113 7 F CA 0.316 58.419 58.000 0.172 0.000 1.022 7 F CB 2.163 41.336 39.000 0.288 0.000 1.128 7 F HN 0.779 nan 8.300 nan 0.000 0.466 8 G N 2.002 111.064 108.800 0.436 0.000 2.495 8 G HA2 0.335 4.295 3.960 0.000 0.000 0.294 8 G HA3 0.335 4.295 3.960 0.000 0.000 0.294 8 G C -2.338 172.704 174.900 0.238 0.000 1.397 8 G CA -0.781 44.504 45.100 0.308 0.000 0.790 8 G HN 0.462 nan 8.290 nan 0.000 0.486 9 N N 0.918 119.602 118.700 -0.027 0.000 2.699 9 N HA 0.381 5.122 4.740 0.000 0.000 0.271 9 N C -2.836 172.620 175.510 -0.090 0.000 1.216 9 N CA -0.832 52.215 53.050 -0.005 0.000 0.844 9 N CB 2.660 41.192 38.487 0.074 0.000 1.462 9 N HN 0.446 nan 8.380 nan 0.000 0.555 10 P HA 0.351 nan 4.420 nan 0.000 0.276 10 P C 0.177 177.477 177.300 -0.001 0.000 1.261 10 P CA -0.391 62.698 63.100 -0.019 0.000 0.800 10 P CB 1.768 33.452 31.700 -0.027 0.000 1.066 11 I N -1.068 119.495 120.570 -0.011 0.000 4.541 11 I HA 0.205 4.375 4.170 0.000 0.000 0.337 11 I C 1.755 177.854 176.117 -0.029 0.000 1.338 11 I CA 0.147 61.453 61.300 0.011 0.000 1.244 11 I CB -0.324 37.695 38.000 0.033 0.000 1.417 11 I HN 0.358 nan 8.210 nan 0.000 0.501 12 A N -0.442 122.291 122.820 -0.144 0.000 2.067 12 A HA -0.086 4.234 4.320 0.000 0.000 0.219 12 A C 1.484 178.948 177.584 -0.201 0.000 1.158 12 A CA 1.414 53.315 52.037 -0.227 0.000 0.661 12 A CB -0.616 18.158 19.000 -0.377 0.000 0.801 12 A HN 0.516 nan 8.150 nan 0.000 0.452 13 H N -0.769 118.328 119.070 0.045 0.000 2.672 13 H HA 0.225 4.781 4.556 0.000 0.000 0.277 13 H C 0.693 176.062 175.328 0.068 0.000 1.074 13 H CA 0.060 56.135 56.048 0.045 0.000 1.173 13 H CB -0.228 29.553 29.762 0.032 0.000 1.558 13 H HN 0.400 nan 8.280 nan 0.000 0.539 14 S N 1.005 116.805 115.700 0.167 0.000 2.558 14 S HA -0.028 4.442 4.470 0.000 0.000 0.287 14 S C 1.221 175.928 174.600 0.178 0.000 1.321 14 S CA -0.061 58.245 58.200 0.176 0.000 1.048 14 S CB 0.795 64.103 63.200 0.180 0.000 0.844 14 S HN 0.389 nan 8.310 nan 0.000 0.512 15 K N 2.572 123.079 120.400 0.178 0.000 2.404 15 K HA 0.126 4.446 4.320 0.000 0.000 0.194 15 K C 2.042 178.753 176.600 0.184 0.000 1.023 15 K CA 0.231 56.613 56.287 0.158 0.000 1.094 15 K CB 0.085 32.651 32.500 0.111 0.000 0.841 15 K HN 0.471 nan 8.250 nan 0.000 0.523 16 S N 1.712 117.537 115.700 0.209 0.000 2.356 16 S HA -0.071 4.399 4.470 0.000 0.000 0.223 16 S C -1.047 173.607 174.600 0.091 0.000 1.032 16 S CA 1.193 59.520 58.200 0.212 0.000 1.005 16 S CB -0.730 62.684 63.200 0.356 0.000 0.867 16 S HN 0.167 nan 8.310 nan 0.000 0.449 17 P HA -0.116 nan 4.420 nan 0.000 0.216 17 P C 1.285 178.651 177.300 0.109 0.000 1.153 17 P CA 0.876 64.096 63.100 0.200 0.000 0.858 17 P CB -0.046 31.823 31.700 0.283 0.000 0.789 18 F N 0.027 119.972 119.950 -0.008 0.000 2.102 18 F HA -0.156 4.371 4.527 0.000 0.000 0.298 18 F C 2.041 177.734 175.800 -0.179 0.000 1.105 18 F CA 1.422 59.386 58.000 -0.061 0.000 1.239 18 F CB -0.844 38.127 39.000 -0.049 0.000 0.991 18 F HN -0.247 nan 8.300 nan 0.000 0.474 19 I N -0.116 120.310 120.570 -0.240 0.000 2.127 19 I HA -0.375 3.795 4.170 0.000 0.000 0.241 19 I C 2.528 178.034 176.117 -1.019 0.000 1.075 19 I CA 1.672 62.567 61.300 -0.675 0.000 1.334 19 I CB -0.801 36.873 38.000 -0.544 0.000 1.040 19 I HN 0.238 nan 8.210 nan 0.000 0.405 20 H N 0.096 118.804 119.070 -0.603 0.000 2.423 20 H HA -0.188 4.368 4.556 0.000 0.000 0.297 20 H C 2.164 177.451 175.328 -0.068 0.000 1.075 20 H CA 1.500 57.374 56.048 -0.291 0.000 1.342 20 H CB -0.100 29.469 29.762 -0.322 0.000 1.395 20 H HN 0.500 nan 8.280 nan 0.000 0.530 21 Q N 0.732 120.481 119.800 -0.085 0.000 2.084 21 Q HA -0.167 4.174 4.340 0.000 0.000 0.202 21 Q C 1.904 177.800 176.000 -0.173 0.000 0.978 21 Q CA 1.122 56.886 55.803 -0.064 0.000 0.844 21 Q CB 0.283 28.968 28.738 -0.089 0.000 0.898 21 Q HN 0.386 nan 8.270 nan 0.000 0.426 22 Q N -0.260 119.284 119.800 -0.426 0.000 2.079 22 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 22 Q C 1.987 177.890 176.000 -0.162 0.000 0.974 22 Q CA 1.084 56.659 55.803 -0.380 0.000 0.840 22 Q CB -0.425 27.962 28.738 -0.585 0.000 0.898 22 Q HN 0.389 nan 8.270 nan 0.000 0.430 23 F N 1.017 120.792 119.950 -0.291 0.000 2.095 23 F HA -0.120 4.407 4.527 0.000 0.000 0.298 23 F C 2.481 178.095 175.800 -0.310 0.000 1.104 23 F CA 0.687 58.436 58.000 -0.419 0.000 1.232 23 F CB -1.486 37.108 39.000 -0.677 0.000 0.987 23 F HN 0.066 nan 8.300 nan 0.000 0.475 24 A N -0.242 122.668 122.820 0.150 0.000 1.917 24 A HA -0.256 4.064 4.320 0.000 0.000 0.219 24 A C 2.183 179.811 177.584 0.073 0.000 1.182 24 A CA 1.921 54.075 52.037 0.194 0.000 0.633 24 A CB -0.906 18.272 19.000 0.296 0.000 0.819 24 A HN 0.505 nan 8.150 nan 0.000 0.448 25 Q N -1.307 118.508 119.800 0.026 0.000 2.123 25 Q HA -0.173 4.167 4.340 0.000 0.000 0.199 25 Q C 2.360 178.348 176.000 -0.021 0.000 0.966 25 Q CA 1.238 57.040 55.803 -0.001 0.000 0.845 25 Q CB -0.173 28.549 28.738 -0.027 0.000 0.907 25 Q HN 0.806 nan 8.270 nan 0.000 0.439 26 Q N 0.904 120.678 119.800 -0.043 0.000 2.079 26 Q HA -0.121 4.220 4.340 0.000 0.000 0.200 26 Q C 1.845 177.807 176.000 -0.064 0.000 0.974 26 Q CA 1.089 56.857 55.803 -0.058 0.000 0.840 26 Q CB 0.113 28.806 28.738 -0.074 0.000 0.898 26 Q HN 0.404 nan 8.270 nan 0.000 0.430 27 L N 0.512 121.687 121.223 -0.080 0.000 2.446 27 L HA 0.020 4.360 4.340 0.000 0.000 0.219 27 L C 0.496 177.358 176.870 -0.013 0.000 1.116 27 L CA 0.163 54.965 54.840 -0.064 0.000 0.844 27 L CB 0.032 42.035 42.059 -0.093 0.000 0.970 27 L HN 0.282 nan 8.230 nan 0.000 0.457 28 N N 1.045 119.747 118.700 0.004 0.000 2.746 28 N HA -0.209 4.531 4.740 0.000 0.000 0.250 28 N C -0.842 174.688 175.510 0.034 0.000 1.055 28 N CA 0.494 53.556 53.050 0.021 0.000 0.699 28 N CB -1.196 37.298 38.487 0.011 0.000 0.919 28 N HN 0.282 nan 8.380 nan 0.000 0.548 29 I N 0.391 120.993 120.570 0.055 0.000 2.465 29 I HA 0.190 4.360 4.170 0.000 0.000 0.291 29 I C 0.577 176.725 176.117 0.052 0.000 1.014 29 I CA -1.038 60.283 61.300 0.035 0.000 1.093 29 I CB 1.731 39.742 38.000 0.019 0.000 1.267 29 I HN 0.126 nan 8.210 nan 0.000 0.431 30 E N 4.799 125.025 120.200 0.045 0.000 2.351 30 E HA -0.024 4.326 4.350 0.000 0.000 0.266 30 E C -0.819 175.877 176.600 0.160 0.000 1.031 30 E CA 0.703 57.164 56.400 0.102 0.000 0.911 30 E CB 0.177 29.938 29.700 0.101 0.000 0.986 30 E HN 0.464 nan 8.360 nan 0.000 0.446 31 H N 5.002 124.129 119.070 0.095 0.000 2.803 31 H HA 0.297 4.854 4.556 0.000 0.000 0.219 31 H C -2.631 172.856 175.328 0.264 0.000 1.379 31 H CA -1.976 54.162 56.048 0.151 0.000 1.415 31 H CB 0.184 30.021 29.762 0.126 0.000 1.943 31 H HN 0.422 nan 8.280 nan 0.000 0.569 32 P HA 0.120 nan 4.420 nan 0.000 0.271 32 P C -1.190 176.155 177.300 0.074 0.000 1.226 32 P CA 0.102 63.261 63.100 0.099 0.000 0.765 32 P CB 0.383 32.130 31.700 0.079 0.000 0.835 33 Y N 2.522 122.781 120.300 -0.068 0.000 2.332 33 Y HA 0.569 5.119 4.550 0.000 0.000 0.325 33 Y C 0.134 176.028 175.900 -0.011 0.000 1.054 33 Y CA -0.342 57.711 58.100 -0.079 0.000 1.119 33 Y CB 1.413 39.777 38.460 -0.160 0.000 1.168 33 Y HN 0.569 nan 8.280 nan 0.000 0.439 34 G N 4.627 113.381 108.800 -0.076 0.000 2.990 34 G HA2 0.723 4.684 3.960 0.000 0.000 0.208 34 G HA3 0.723 4.684 3.960 0.000 0.000 0.208 34 G C -1.343 173.495 174.900 -0.103 0.000 1.334 34 G CA -1.233 43.849 45.100 -0.029 0.000 1.024 34 G HN 0.701 nan 8.290 nan 0.000 0.574 35 R N -1.899 118.528 120.500 -0.121 0.000 2.651 35 R HA 0.657 4.997 4.340 0.000 0.000 0.278 35 R C -2.178 173.959 176.300 -0.272 0.000 1.010 35 R CA -0.730 55.276 56.100 -0.157 0.000 0.896 35 R CB 2.123 32.409 30.300 -0.024 0.000 1.211 35 R HN 0.322 nan 8.270 nan 0.000 0.456 36 V N 3.713 123.369 119.914 -0.430 0.000 2.409 36 V HA 0.246 4.366 4.120 0.000 0.000 0.290 36 V C -0.670 175.268 176.094 -0.259 0.000 1.017 36 V CA -0.863 61.120 62.300 -0.529 0.000 0.841 36 V CB 1.464 32.523 31.823 -1.273 0.000 1.003 36 V HN 0.670 nan 8.190 nan 0.000 0.426 37 L N 5.875 127.030 121.223 -0.114 0.000 2.401 37 L HA 0.632 4.973 4.340 0.000 0.000 0.283 37 L C 0.743 177.660 176.870 0.077 0.000 1.151 37 L CA 0.260 55.112 54.840 0.020 0.000 0.942 37 L CB 0.111 42.174 42.059 0.006 0.000 1.283 37 L HN 0.735 nan 8.230 nan 0.000 0.442 38 A N 6.626 129.572 122.820 0.210 0.000 2.363 38 A HA 0.636 4.956 4.320 0.000 0.000 0.270 38 A C -2.342 175.416 177.584 0.291 0.000 1.121 38 A CA -1.338 50.822 52.037 0.205 0.000 0.800 38 A CB -0.333 18.774 19.000 0.178 0.000 1.052 38 A HN 0.608 nan 8.150 nan 0.000 0.493 39 P HA -0.018 nan 4.420 nan 0.000 0.266 39 P C 1.073 178.563 177.300 0.318 0.000 1.195 39 P CA -0.302 62.916 63.100 0.197 0.000 0.768 39 P CB 0.335 32.103 31.700 0.113 0.000 0.838 40 I N 1.603 122.354 120.570 0.301 0.000 2.300 40 I HA -0.231 3.939 4.170 0.000 0.000 0.252 40 I C 1.015 177.316 176.117 0.307 0.000 1.119 40 I CA 1.908 63.406 61.300 0.330 0.000 1.384 40 I CB -0.861 37.229 38.000 0.150 0.000 1.062 40 I HN 0.449 nan 8.210 nan 0.000 0.426 41 N N 0.162 118.981 118.700 0.197 0.000 2.282 41 N HA 0.039 4.779 4.740 0.000 0.000 0.240 41 N C -0.029 175.550 175.510 0.115 0.000 1.182 41 N CA 0.214 53.352 53.050 0.147 0.000 0.874 41 N CB 0.749 39.295 38.487 0.098 0.000 1.126 41 N HN 0.251 nan 8.380 nan 0.000 0.516 42 D N -0.740 119.729 120.400 0.115 0.000 2.785 42 D HA 0.092 4.733 4.640 0.000 0.000 0.324 42 D C 0.784 177.084 176.300 -0.000 0.000 1.523 42 D CA -0.457 53.575 54.000 0.053 0.000 0.789 42 D CB -0.096 40.728 40.800 0.041 0.000 1.171 42 D HN -0.065 nan 8.370 nan 0.000 0.447 43 F N 1.166 120.982 119.950 -0.224 0.000 2.095 43 F HA -0.148 4.379 4.527 0.000 0.000 0.298 43 F C 1.566 177.218 175.800 -0.246 0.000 1.104 43 F CA 1.484 59.195 58.000 -0.481 0.000 1.232 43 F CB -0.008 38.394 39.000 -0.997 0.000 0.987 43 F HN 0.011 nan 8.300 nan 0.000 0.475 44 I N 0.824 121.214 120.570 -0.300 0.000 2.252 44 I HA -0.282 3.888 4.170 0.000 0.000 0.245 44 I C 2.051 178.007 176.117 -0.267 0.000 1.102 44 I CA 1.204 62.287 61.300 -0.362 0.000 1.385 44 I CB -1.623 36.313 38.000 -0.106 0.000 1.064 44 I HN 0.240 nan 8.210 nan 0.000 0.414 45 N N 0.618 119.230 118.700 -0.147 0.000 2.166 45 N HA -0.130 4.610 4.740 0.000 0.000 0.186 45 N C 1.808 177.263 175.510 -0.093 0.000 1.019 45 N CA 1.630 54.624 53.050 -0.092 0.000 0.856 45 N CB -0.394 38.066 38.487 -0.045 0.000 0.993 45 N HN 0.353 nan 8.380 nan 0.000 0.426 46 T N 1.428 115.909 114.554 -0.121 0.000 2.812 46 T HA -0.042 4.308 4.350 0.000 0.000 0.264 46 T C 2.001 176.707 174.700 0.010 0.000 1.042 46 T CA 0.384 62.462 62.100 -0.036 0.000 1.140 46 T CB -0.203 68.663 68.868 -0.002 0.000 0.870 46 T HN 0.089 nan 8.240 nan 0.000 0.445 47 L N 1.758 122.819 121.223 -0.270 0.000 2.056 47 L HA -0.005 4.335 4.340 0.000 0.000 0.207 47 L C 1.981 178.842 176.870 -0.016 0.000 1.078 47 L CA 1.607 56.220 54.840 -0.379 0.000 0.749 47 L CB -0.590 40.864 42.059 -1.008 0.000 0.901 47 L HN 0.066 nan 8.230 nan 0.000 0.433 48 N N 0.205 118.863 118.700 -0.071 0.000 2.188 48 N HA -0.114 4.626 4.740 0.000 0.000 0.184 48 N C 1.843 177.392 175.510 0.065 0.000 1.018 48 N CA 1.444 54.507 53.050 0.023 0.000 0.858 48 N CB -0.487 37.977 38.487 -0.039 0.000 0.989 48 N HN 0.528 nan 8.380 nan 0.000 0.426 49 A N 0.451 123.296 122.820 0.042 0.000 1.933 49 A HA -0.129 4.191 4.320 0.000 0.000 0.218 49 A C 2.109 179.719 177.584 0.043 0.000 1.175 49 A CA 0.943 52.999 52.037 0.033 0.000 0.628 49 A CB -0.928 18.085 19.000 0.021 0.000 0.814 49 A HN 0.325 nan 8.150 nan 0.000 0.444 50 F N -0.487 119.427 119.950 -0.060 0.000 2.102 50 F HA -0.140 4.387 4.527 0.000 0.000 0.298 50 F C 1.854 177.497 175.800 -0.260 0.000 1.105 50 F CA 1.797 59.708 58.000 -0.147 0.000 1.239 50 F CB -0.323 38.649 39.000 -0.045 0.000 0.991 50 F HN 0.193 nan 8.300 nan 0.000 0.474 51 F N 0.325 120.261 119.950 -0.024 0.000 2.163 51 F HA -0.109 4.418 4.527 0.000 0.000 0.297 51 F C 2.697 178.380 175.800 -0.194 0.000 1.094 51 F CA 1.578 59.474 58.000 -0.173 0.000 1.290 51 F CB -1.110 37.859 39.000 -0.052 0.000 1.017 51 F HN -0.124 nan 8.300 nan 0.000 0.483 52 S N -0.308 115.412 115.700 0.033 0.000 2.447 52 S HA -0.071 4.399 4.470 0.000 0.000 0.233 52 S C 2.137 176.688 174.600 -0.082 0.000 1.006 52 S CA 0.798 58.986 58.200 -0.020 0.000 0.957 52 S CB -0.481 62.710 63.200 -0.014 0.000 0.773 52 S HN 0.324 nan 8.310 nan 0.000 0.507 53 A N 0.384 123.120 122.820 -0.141 0.000 2.206 53 A HA 0.453 4.773 4.320 0.000 0.000 0.211 53 A C 1.611 179.059 177.584 -0.226 0.000 1.158 53 A CA 0.940 52.871 52.037 -0.176 0.000 0.761 53 A CB -0.543 18.341 19.000 -0.194 0.000 0.801 53 A HN 0.795 nan 8.150 nan 0.000 0.473 54 G N -2.322 106.321 108.800 -0.261 0.000 2.183 54 G HA2 0.062 4.022 3.960 0.000 0.000 0.168 54 G HA3 0.062 4.022 3.960 0.000 0.000 0.168 54 G C 0.653 175.294 174.900 -0.431 0.000 1.008 54 G CA -0.012 44.928 45.100 -0.267 0.000 0.677 54 G HN 1.307 nan 8.290 nan 0.000 0.498 55 G N -0.137 108.219 108.800 -0.739 0.000 2.484 55 G HA2 0.420 4.381 3.960 0.000 0.000 0.235 55 G HA3 0.420 4.381 3.960 0.000 0.000 0.235 55 G C 0.714 175.257 174.900 -0.595 0.000 1.282 55 G CA 0.615 45.011 45.100 -1.174 0.000 0.857 55 G HN 0.399 nan 8.290 nan 0.000 0.571 56 K N 0.642 120.641 120.400 -0.669 0.000 2.399 56 K HA 0.263 4.583 4.320 0.000 0.000 0.196 56 K C 0.960 177.420 176.600 -0.234 0.000 1.117 56 K CA 0.595 56.637 56.287 -0.408 0.000 0.965 56 K CB 1.092 33.255 32.500 -0.561 0.000 0.983 56 K HN 0.616 nan 8.250 nan 0.000 0.531 57 G N 0.350 108.841 108.800 -0.516 0.000 2.703 57 G HA2 0.646 4.606 3.960 0.000 0.000 0.294 57 G HA3 0.646 4.606 3.960 0.000 0.000 0.294 57 G C -1.960 172.876 174.900 -0.108 0.000 1.451 57 G CA -0.499 44.441 45.100 -0.267 0.000 0.869 57 G HN 0.092 nan 8.290 nan 0.000 0.516 58 A N 0.734 123.756 122.820 0.336 0.000 2.486 58 A HA 0.815 5.136 4.320 0.000 0.000 0.300 58 A C -0.553 177.367 177.584 0.560 0.000 1.048 58 A CA -0.837 51.347 52.037 0.246 0.000 0.696 58 A CB 1.488 20.469 19.000 -0.031 0.000 1.278 58 A HN 0.680 nan 8.150 nan 0.000 0.405 59 N N -0.432 118.585 118.700 0.529 0.000 2.508 59 N HA 0.626 5.366 4.740 0.000 0.000 0.285 59 N C -0.991 174.763 175.510 0.407 0.000 1.144 59 N CA -0.406 52.943 53.050 0.499 0.000 0.978 59 N CB 1.919 40.738 38.487 0.553 0.000 1.180 59 N HN 0.379 nan 8.380 nan 0.000 0.484 60 V N 0.269 120.387 119.914 0.339 0.000 2.638 60 V HA 0.532 4.652 4.120 0.000 0.000 0.306 60 V C 0.144 176.375 176.094 0.229 0.000 1.052 60 V CA -0.600 61.883 62.300 0.305 0.000 0.885 60 V CB 1.604 33.576 31.823 0.249 0.000 0.999 60 V HN 0.744 nan 8.190 nan 0.000 0.424 61 T N 2.348 117.023 114.554 0.201 0.000 2.598 61 T HA 0.583 4.933 4.350 0.000 0.000 0.254 61 T C -0.513 174.167 174.700 -0.033 0.000 0.889 61 T CA -0.335 61.826 62.100 0.102 0.000 1.091 61 T CB 1.782 70.723 68.868 0.122 0.000 1.437 61 T HN 0.343 nan 8.240 nan 0.000 0.542 62 V N 3.970 123.821 119.914 -0.105 0.000 2.740 62 V HA 0.299 4.419 4.120 0.000 0.000 0.303 62 V C -1.599 174.146 176.094 -0.582 0.000 1.054 62 V CA -0.828 61.317 62.300 -0.258 0.000 1.106 62 V CB 1.133 32.854 31.823 -0.171 0.000 0.957 62 V HN 0.712 nan 8.190 nan 0.000 0.486 63 P HA 0.313 nan 4.420 nan 0.000 0.240 63 P C -0.079 176.894 177.300 -0.544 0.000 1.854 63 P CA 0.102 62.804 63.100 -0.663 0.000 1.081 63 P CB -0.210 31.175 31.700 -0.525 0.000 1.646 64 F N -0.674 119.097 119.950 -0.298 0.000 2.746 64 F HA 0.334 4.861 4.527 0.000 0.000 0.320 64 F C 1.940 177.496 175.800 -0.408 0.000 1.097 64 F CA -0.445 57.195 58.000 -0.600 0.000 1.195 64 F CB 0.493 38.697 39.000 -1.327 0.000 1.056 64 F HN -0.155 nan 8.300 nan 0.000 0.562 65 K N 1.095 121.472 120.400 -0.038 0.000 2.097 65 K HA -0.139 4.181 4.320 0.000 0.000 0.205 65 K C 1.507 178.160 176.600 0.088 0.000 1.050 65 K CA 1.360 57.673 56.287 0.044 0.000 0.938 65 K CB -0.068 32.457 32.500 0.040 0.000 0.718 65 K HN 0.362 nan 8.250 nan 0.000 0.442 66 E N 0.768 120.993 120.200 0.042 0.000 2.107 66 E HA -0.147 4.203 4.350 0.000 0.000 0.191 66 E C 1.836 178.529 176.600 0.155 0.000 0.982 66 E CA 0.752 57.187 56.400 0.059 0.000 0.809 66 E CB 0.137 29.827 29.700 -0.018 0.000 0.756 66 E HN 0.329 nan 8.360 nan 0.000 0.459 67 E N 0.683 120.964 120.200 0.135 0.000 2.077 67 E HA -0.175 4.175 4.350 0.000 0.000 0.193 67 E C 2.087 178.870 176.600 0.304 0.000 0.989 67 E CA 0.864 57.393 56.400 0.215 0.000 0.800 67 E CB -0.077 29.770 29.700 0.246 0.000 0.746 67 E HN 0.179 nan 8.360 nan 0.000 0.452 68 A N 0.894 123.900 122.820 0.310 0.000 1.933 68 A HA -0.186 4.134 4.320 0.000 0.000 0.218 68 A C 1.941 179.668 177.584 0.239 0.000 1.175 68 A CA 0.972 53.204 52.037 0.325 0.000 0.628 68 A CB -0.697 18.478 19.000 0.292 0.000 0.814 68 A HN 0.324 nan 8.150 nan 0.000 0.444 69 F N 0.874 120.882 119.950 0.096 0.000 2.102 69 F HA -0.096 4.431 4.527 0.000 0.000 0.298 69 F C 2.519 178.352 175.800 0.055 0.000 1.105 69 F CA 1.474 59.514 58.000 0.067 0.000 1.239 69 F CB -0.253 38.781 39.000 0.057 0.000 0.991 69 F HN 0.246 nan 8.300 nan 0.000 0.474 70 A N 0.042 123.036 122.820 0.290 0.000 1.969 70 A HA -0.173 4.148 4.320 0.000 0.000 0.218 70 A C 2.100 179.712 177.584 0.047 0.000 1.169 70 A CA 1.611 53.742 52.037 0.157 0.000 0.635 70 A CB -0.672 18.433 19.000 0.175 0.000 0.810 70 A HN 0.392 nan 8.150 nan 0.000 0.445 71 R N 0.747 121.285 120.500 0.063 0.000 2.092 71 R HA 0.131 4.471 4.340 0.000 0.000 0.231 71 R C 1.046 177.311 176.300 -0.058 0.000 1.119 71 R CA 0.968 57.071 56.100 0.005 0.000 0.970 71 R CB -1.105 29.208 30.300 0.021 0.000 0.864 71 R HN 0.372 nan 8.270 nan 0.000 0.440 72 A N 1.164 123.938 122.820 -0.078 0.000 2.540 72 A HA -0.012 4.309 4.320 0.000 0.000 0.239 72 A C 0.343 177.850 177.584 -0.127 0.000 1.061 72 A CA 0.373 52.339 52.037 -0.119 0.000 0.758 72 A CB 0.103 19.019 19.000 -0.139 0.000 0.991 72 A HN 0.486 nan 8.150 nan 0.000 0.502 73 D N 0.528 120.856 120.400 -0.120 0.000 2.234 73 D HA -0.017 4.623 4.640 0.000 0.000 0.205 73 D C 0.629 176.871 176.300 -0.097 0.000 0.962 73 D CA 1.324 55.263 54.000 -0.101 0.000 0.855 73 D CB 0.474 41.216 40.800 -0.097 0.000 0.951 73 D HN 0.812 nan 8.370 nan 0.000 0.500 74 E N -0.153 119.987 120.200 -0.101 0.000 2.383 74 E HA 0.481 4.831 4.350 0.000 0.000 0.275 74 E C -1.551 174.986 176.600 -0.105 0.000 0.918 74 E CA -0.567 55.779 56.400 -0.090 0.000 0.764 74 E CB 1.881 31.544 29.700 -0.060 0.000 1.252 74 E HN -0.132 nan 8.360 nan 0.000 0.449 75 L N 2.423 123.581 121.223 -0.108 0.000 2.365 75 L HA 0.435 4.775 4.340 0.000 0.000 0.273 75 L C 0.265 177.110 176.870 -0.042 0.000 1.000 75 L CA -0.930 53.845 54.840 -0.107 0.000 0.819 75 L CB 2.036 43.980 42.059 -0.190 0.000 1.284 75 L HN 0.725 nan 8.230 nan 0.000 0.418 76 T N -2.628 111.921 114.554 -0.008 0.000 2.856 76 T HA 0.017 4.368 4.350 0.000 0.000 0.306 76 T C 0.972 175.689 174.700 0.027 0.000 1.062 76 T CA -0.307 61.801 62.100 0.014 0.000 1.083 76 T CB 1.274 70.159 68.868 0.029 0.000 0.984 76 T HN 0.810 nan 8.240 nan 0.000 0.542 77 E N 1.296 121.514 120.200 0.031 0.000 2.058 77 E HA -0.290 4.060 4.350 0.000 0.000 0.194 77 E C 2.275 178.918 176.600 0.071 0.000 0.997 77 E CA 1.527 57.953 56.400 0.044 0.000 0.801 77 E CB -0.121 29.600 29.700 0.035 0.000 0.746 77 E HN 0.792 nan 8.360 nan 0.000 0.450 78 R N 0.234 120.774 120.500 0.067 0.000 2.096 78 R HA -0.044 4.297 4.340 0.000 0.000 0.235 78 R C 2.259 178.628 176.300 0.115 0.000 1.127 78 R CA 1.232 57.382 56.100 0.083 0.000 0.968 78 R CB -0.506 29.826 30.300 0.053 0.000 0.861 78 R HN 0.136 nan 8.270 nan 0.000 0.440 79 A N 1.795 124.687 122.820 0.120 0.000 1.897 79 A HA 0.081 4.401 4.320 0.000 0.000 0.215 79 A C 2.576 180.345 177.584 0.309 0.000 1.181 79 A CA 1.340 53.489 52.037 0.186 0.000 0.620 79 A CB -0.709 18.377 19.000 0.143 0.000 0.821 79 A HN 0.507 nan 8.150 nan 0.000 0.443 80 A N -0.090 122.865 122.820 0.224 0.000 1.883 80 A HA -0.119 4.201 4.320 0.000 0.000 0.217 80 A C 2.165 179.914 177.584 0.275 0.000 1.186 80 A CA 1.684 53.895 52.037 0.290 0.000 0.624 80 A CB -0.669 18.412 19.000 0.135 0.000 0.822 80 A HN 0.479 nan 8.150 nan 0.000 0.444 81 L N -1.065 120.277 121.223 0.199 0.000 2.156 81 L HA -0.118 4.222 4.340 0.000 0.000 0.208 81 L C 3.004 180.037 176.870 0.272 0.000 1.095 81 L CA 0.821 55.792 54.840 0.219 0.000 0.770 81 L CB -0.456 41.746 42.059 0.238 0.000 0.914 81 L HN 0.434 nan 8.230 nan 0.000 0.439 82 A N -0.175 122.766 122.820 0.202 0.000 2.015 82 A HA 0.027 4.347 4.320 0.000 0.000 0.219 82 A C 1.956 179.565 177.584 0.041 0.000 1.163 82 A CA 1.197 53.309 52.037 0.125 0.000 0.646 82 A CB -0.746 18.318 19.000 0.108 0.000 0.806 82 A HN 0.534 nan 8.150 nan 0.000 0.448 83 G N -2.681 106.116 108.800 -0.005 0.000 2.155 83 G HA2 0.168 4.128 3.960 0.000 0.000 0.257 83 G HA3 0.168 4.128 3.960 0.000 0.000 0.257 83 G C 0.244 174.735 174.900 -0.683 0.000 0.983 83 G CA 0.843 45.656 45.100 -0.478 0.000 0.676 83 G HN 1.948 nan 8.290 nan 0.000 0.528 84 A N -1.736 121.006 122.820 -0.129 0.000 2.604 84 A HA 0.824 5.144 4.320 0.000 0.000 0.295 84 A C -0.910 176.846 177.584 0.286 0.000 1.067 84 A CA -0.025 52.049 52.037 0.062 0.000 0.683 84 A CB 1.931 20.926 19.000 -0.008 0.000 1.281 84 A HN 1.304 nan 8.150 nan 0.000 0.407 85 V N 2.651 122.740 119.914 0.292 0.000 2.448 85 V HA 0.367 4.487 4.120 0.000 0.000 0.295 85 V C 0.371 176.580 176.094 0.192 0.000 1.025 85 V CA -0.154 62.290 62.300 0.241 0.000 0.859 85 V CB 1.675 33.637 31.823 0.231 0.000 0.988 85 V HN 1.037 nan 8.190 nan 0.000 0.431 86 N N 2.147 120.954 118.700 0.179 0.000 2.184 86 N HA 0.077 4.817 4.740 0.000 0.000 0.206 86 N C -0.012 175.640 175.510 0.237 0.000 1.151 86 N CA -0.146 53.019 53.050 0.191 0.000 0.878 86 N CB 1.207 39.792 38.487 0.164 0.000 1.014 86 N HN 0.526 nan 8.380 nan 0.000 0.512 87 T N 1.283 115.975 114.554 0.229 0.000 3.011 87 T HA 0.485 4.836 4.350 0.000 0.000 0.303 87 T C -0.771 174.113 174.700 0.307 0.000 0.997 87 T CA -0.526 61.745 62.100 0.285 0.000 1.007 87 T CB 1.852 70.796 68.868 0.127 0.000 1.017 87 T HN 0.002 nan 8.240 nan 0.000 0.443 88 L N 3.182 124.672 121.223 0.445 0.000 2.334 88 L HA 0.784 5.124 4.340 0.000 0.000 0.273 88 L C -0.398 176.817 176.870 0.574 0.000 1.013 88 L CA -0.866 54.197 54.840 0.372 0.000 0.816 88 L CB 2.136 44.373 42.059 0.297 0.000 1.278 88 L HN 0.526 nan 8.230 nan 0.000 0.431 89 M N 2.822 122.636 119.600 0.357 0.000 2.378 89 M HA 0.403 4.883 4.480 0.000 0.000 0.289 89 M C -0.872 175.489 176.300 0.101 0.000 1.136 89 M CA -0.664 54.862 55.300 0.377 0.000 0.917 89 M CB 2.344 35.222 32.600 0.464 0.000 1.669 89 M HN 0.557 nan 8.290 nan 0.000 0.461 90 R N 4.723 125.282 120.500 0.098 0.000 2.404 90 R HA 0.296 4.636 4.340 0.000 0.000 0.315 90 R C -1.219 175.090 176.300 0.015 0.000 1.032 90 R CA 0.012 56.107 56.100 -0.010 0.000 0.992 90 R CB 0.018 30.350 30.300 0.053 0.000 0.959 90 R HN 0.777 nan 8.270 nan 0.000 0.428 91 L N 3.280 124.490 121.223 -0.022 0.000 2.475 91 L HA 0.064 4.404 4.340 0.000 0.000 0.253 91 L C 1.741 178.605 176.870 -0.009 0.000 1.198 91 L CA -0.389 54.448 54.840 -0.006 0.000 0.814 91 L CB 0.553 42.599 42.059 -0.021 0.000 1.134 91 L HN 0.661 nan 8.230 nan 0.000 0.478 92 E N 0.873 121.072 120.200 -0.002 0.000 2.268 92 E HA -0.167 4.183 4.350 0.000 0.000 0.195 92 E C 0.732 177.324 176.600 -0.013 0.000 0.995 92 E CA 0.963 57.362 56.400 -0.003 0.000 0.836 92 E CB 0.004 29.706 29.700 0.004 0.000 0.763 92 E HN 0.649 nan 8.360 nan 0.000 0.491 93 D N -1.150 119.238 120.400 -0.020 0.000 2.342 93 D HA 0.057 4.697 4.640 0.000 0.000 0.221 93 D C 1.250 177.528 176.300 -0.037 0.000 1.101 93 D CA 0.599 54.583 54.000 -0.026 0.000 0.837 93 D CB 0.290 41.075 40.800 -0.025 0.000 0.938 93 D HN 0.149 nan 8.370 nan 0.000 0.508 94 G N 0.516 109.290 108.800 -0.043 0.000 2.217 94 G HA2 -0.314 3.647 3.960 0.000 0.000 0.246 94 G HA3 -0.314 3.647 3.960 0.000 0.000 0.246 94 G C 0.473 175.317 174.900 -0.093 0.000 0.990 94 G CA -0.037 45.028 45.100 -0.058 0.000 0.627 94 G HN 0.456 nan 8.290 nan 0.000 0.522 95 R N -0.267 120.180 120.500 -0.089 0.000 2.707 95 R HA 0.588 4.928 4.340 0.000 0.000 0.270 95 R C 0.335 176.538 176.300 -0.162 0.000 1.083 95 R CA -0.147 55.884 56.100 -0.116 0.000 1.182 95 R CB 0.406 30.655 30.300 -0.084 0.000 1.084 95 R HN 0.252 nan 8.270 nan 0.000 0.528 96 L N 2.896 123.997 121.223 -0.203 0.000 2.296 96 L HA 0.327 4.667 4.340 0.000 0.000 0.286 96 L C -0.559 176.225 176.870 -0.142 0.000 1.023 96 L CA -0.944 53.742 54.840 -0.257 0.000 0.812 96 L CB 1.316 43.139 42.059 -0.394 0.000 1.223 96 L HN 0.312 nan 8.230 nan 0.000 0.421 97 L N 3.077 124.252 121.223 -0.080 0.000 2.290 97 L HA 0.613 4.953 4.340 0.000 0.000 0.284 97 L C 0.338 177.210 176.870 0.003 0.000 1.078 97 L CA 0.265 55.089 54.840 -0.027 0.000 0.815 97 L CB 1.313 43.383 42.059 0.018 0.000 1.162 97 L HN 0.551 nan 8.230 nan 0.000 0.435 98 G N 3.246 112.035 108.800 -0.018 0.000 2.343 98 G HA2 0.492 4.452 3.960 0.000 0.000 0.319 98 G HA3 0.492 4.452 3.960 0.000 0.000 0.319 98 G C -1.320 173.604 174.900 0.041 0.000 1.126 98 G CA -0.305 44.806 45.100 0.018 0.000 0.889 98 G HN 0.613 nan 8.290 nan 0.000 0.457 99 D N -0.024 120.428 120.400 0.087 0.000 2.531 99 D HA 0.430 5.070 4.640 0.000 0.000 0.244 99 D C -1.059 175.305 176.300 0.107 0.000 1.090 99 D CA -0.692 53.357 54.000 0.082 0.000 0.989 99 D CB 2.293 43.129 40.800 0.061 0.000 1.433 99 D HN 0.275 nan 8.370 nan 0.000 0.492 100 N N 0.056 118.810 118.700 0.091 0.000 2.500 100 N HA 0.141 4.882 4.740 0.000 0.000 0.291 100 N C -0.385 175.160 175.510 0.059 0.000 1.092 100 N CA -0.230 52.877 53.050 0.095 0.000 0.890 100 N CB 1.468 40.023 38.487 0.114 0.000 1.466 100 N HN 0.376 nan 8.380 nan 0.000 0.507 101 T N -0.631 113.958 114.554 0.058 0.000 3.105 101 T HA 0.150 4.500 4.350 0.000 0.000 0.253 101 T C 0.658 175.368 174.700 0.017 0.000 1.047 101 T CA -0.015 62.103 62.100 0.030 0.000 0.944 101 T CB 0.292 69.195 68.868 0.057 0.000 1.016 101 T HN 0.188 nan 8.240 nan 0.000 0.544 102 D N 2.439 122.858 120.400 0.032 0.000 2.104 102 D HA -0.019 4.621 4.640 0.000 0.000 0.194 102 D C 2.313 178.603 176.300 -0.016 0.000 0.994 102 D CA 1.725 55.740 54.000 0.025 0.000 0.830 102 D CB -0.740 40.076 40.800 0.026 0.000 0.959 102 D HN 0.555 nan 8.370 nan 0.000 0.452 103 G N 0.400 109.181 108.800 -0.031 0.000 2.414 103 G HA2 -0.188 3.772 3.960 0.000 0.000 0.215 103 G HA3 -0.188 3.772 3.960 0.000 0.000 0.215 103 G C 1.756 176.596 174.900 -0.100 0.000 1.188 103 G CA 0.697 45.762 45.100 -0.058 0.000 0.783 103 G HN 0.290 nan 8.290 nan 0.000 0.537 104 V N 1.398 121.230 119.914 -0.138 0.000 2.407 104 V HA 0.011 4.132 4.120 0.000 0.000 0.248 104 V C 2.834 178.751 176.094 -0.295 0.000 1.055 104 V CA 2.587 64.728 62.300 -0.264 0.000 1.049 104 V CB -0.617 30.968 31.823 -0.397 0.000 0.662 104 V HN 0.368 nan 8.190 nan 0.000 0.455 105 G N -0.490 108.202 108.800 -0.180 0.000 2.394 105 G HA2 -0.219 3.741 3.960 0.000 0.000 0.215 105 G HA3 -0.219 3.741 3.960 0.000 0.000 0.215 105 G C 1.496 176.358 174.900 -0.063 0.000 1.165 105 G CA 0.994 46.044 45.100 -0.083 0.000 0.784 105 G HN 0.494 nan 8.290 nan 0.000 0.535 106 L N 0.241 121.420 121.223 -0.073 0.000 2.017 106 L HA 0.045 4.385 4.340 0.000 0.000 0.208 106 L C 2.530 179.299 176.870 -0.169 0.000 1.073 106 L CA 1.635 56.402 54.840 -0.122 0.000 0.745 106 L CB -0.591 41.392 42.059 -0.128 0.000 0.894 106 L HN 0.186 nan 8.230 nan 0.000 0.432 107 L N -1.073 120.065 121.223 -0.142 0.000 2.046 107 L HA -0.168 4.172 4.340 0.000 0.000 0.208 107 L C 2.687 179.490 176.870 -0.111 0.000 1.077 107 L CA 2.105 56.868 54.840 -0.129 0.000 0.747 107 L CB -1.024 40.971 42.059 -0.108 0.000 0.896 107 L HN 0.482 nan 8.230 nan 0.000 0.432 108 S N -0.991 114.646 115.700 -0.105 0.000 2.359 108 S HA -0.253 4.217 4.470 0.000 0.000 0.224 108 S C 1.861 176.430 174.600 -0.051 0.000 1.035 108 S CA 1.739 59.904 58.200 -0.057 0.000 1.018 108 S CB -0.495 62.693 63.200 -0.019 0.000 0.876 108 S HN 0.690 nan 8.310 nan 0.000 0.448 109 D N 0.435 120.796 120.400 -0.065 0.000 2.117 109 D HA 0.005 4.645 4.640 0.000 0.000 0.198 109 D C 1.999 178.225 176.300 -0.123 0.000 0.982 109 D CA 0.971 54.935 54.000 -0.060 0.000 0.828 109 D CB -0.264 40.535 40.800 -0.003 0.000 0.967 109 D HN 0.421 nan 8.370 nan 0.000 0.464 110 L N 0.393 121.497 121.223 -0.198 0.000 2.083 110 L HA -0.121 4.219 4.340 0.000 0.000 0.209 110 L C 2.427 179.246 176.870 -0.085 0.000 1.083 110 L CA 0.949 55.675 54.840 -0.191 0.000 0.752 110 L CB -0.364 41.565 42.059 -0.215 0.000 0.899 110 L HN 0.087 nan 8.230 nan 0.000 0.433 111 E N -0.033 120.125 120.200 -0.070 0.000 2.072 111 E HA -0.228 4.122 4.350 0.000 0.000 0.191 111 E C 2.163 178.752 176.600 -0.018 0.000 0.985 111 E CA 0.807 57.186 56.400 -0.034 0.000 0.801 111 E CB -0.225 29.457 29.700 -0.031 0.000 0.750 111 E HN 0.375 nan 8.360 nan 0.000 0.452 112 R N 0.833 121.315 120.500 -0.029 0.000 2.103 112 R HA -0.136 4.205 4.340 0.000 0.000 0.242 112 R C 2.209 178.500 176.300 -0.015 0.000 1.142 112 R CA 1.205 57.293 56.100 -0.020 0.000 0.960 112 R CB -0.219 30.065 30.300 -0.027 0.000 0.858 112 R HN 0.144 nan 8.270 nan 0.000 0.439 113 L N 0.451 121.644 121.223 -0.050 0.000 2.591 113 L HA 0.105 4.446 4.340 0.000 0.000 0.228 113 L C 0.442 177.409 176.870 0.163 0.000 1.133 113 L CA 0.140 54.947 54.840 -0.055 0.000 0.880 113 L CB 0.289 42.099 42.059 -0.416 0.000 1.033 113 L HN 0.132 nan 8.230 nan 0.000 0.450 114 S N -0.833 114.943 115.700 0.128 0.000 3.641 114 S HA -0.217 4.253 4.470 0.000 0.000 0.346 114 S C 0.667 175.376 174.600 0.182 0.000 1.074 114 S CA 0.601 58.892 58.200 0.152 0.000 1.026 114 S CB -1.897 61.401 63.200 0.164 0.000 0.908 114 S HN 0.445 nan 8.310 nan 0.000 0.479 115 F N 0.060 119.878 119.950 -0.221 0.000 2.727 115 F HA 0.465 4.992 4.527 0.000 0.000 0.302 115 F C 0.954 176.433 175.800 -0.535 0.000 1.097 115 F CA 0.001 57.679 58.000 -0.537 0.000 1.330 115 F CB 0.459 39.338 39.000 -0.201 0.000 1.084 115 F HN 0.346 nan 8.300 nan 0.000 0.578 116 I N 0.642 121.120 120.570 -0.153 0.000 2.802 116 I HA 0.411 4.581 4.170 0.000 0.000 0.298 116 I C -1.207 174.859 176.117 -0.084 0.000 1.176 116 I CA -0.705 60.517 61.300 -0.129 0.000 1.025 116 I CB 1.906 39.856 38.000 -0.083 0.000 1.243 116 I HN -0.052 nan 8.210 nan 0.000 0.424 117 R N 4.438 124.903 120.500 -0.060 0.000 2.716 117 R HA 0.618 4.958 4.340 0.000 0.000 0.271 117 R C -3.184 173.110 176.300 -0.011 0.000 1.028 117 R CA -1.833 54.252 56.100 -0.025 0.000 0.883 117 R CB 0.951 31.244 30.300 -0.012 0.000 1.250 117 R HN 0.155 nan 8.270 nan 0.000 0.465 118 P HA 0.092 nan 4.420 nan 0.000 0.266 118 P C 0.494 177.803 177.300 0.014 0.000 1.195 118 P CA 1.485 64.589 63.100 0.006 0.000 0.768 118 P CB 0.665 32.370 31.700 0.008 0.000 0.838 119 G N 1.450 110.262 108.800 0.020 0.000 2.176 119 G HA2 -0.222 3.739 3.960 0.000 0.000 0.253 119 G HA3 -0.222 3.739 3.960 0.000 0.000 0.253 119 G C 0.029 174.952 174.900 0.038 0.000 0.979 119 G CA -0.455 44.662 45.100 0.028 0.000 0.641 119 G HN 0.444 nan 8.290 nan 0.000 0.530 120 L N 0.431 121.677 121.223 0.039 0.000 2.439 120 L HA 0.372 4.712 4.340 0.000 0.000 0.269 120 L C 1.178 178.101 176.870 0.088 0.000 1.179 120 L CA -0.326 54.550 54.840 0.060 0.000 0.828 120 L CB 0.480 42.563 42.059 0.041 0.000 1.106 120 L HN 0.161 nan 8.230 nan 0.000 0.467 121 R N 3.516 124.094 120.500 0.130 0.000 2.221 121 R HA 0.518 4.858 4.340 0.000 0.000 0.327 121 R C -0.804 175.676 176.300 0.299 0.000 1.033 121 R CA -0.207 56.013 56.100 0.200 0.000 0.887 121 R CB 0.716 31.118 30.300 0.170 0.000 1.057 121 R HN 0.463 nan 8.270 nan 0.000 0.455 122 I N 4.107 124.834 120.570 0.262 0.000 2.433 122 I HA 0.218 4.388 4.170 0.000 0.000 0.292 122 I C -0.812 175.322 176.117 0.028 0.000 1.001 122 I CA -1.179 60.211 61.300 0.149 0.000 1.119 122 I CB 1.848 39.881 38.000 0.055 0.000 1.289 122 I HN 0.300 nan 8.210 nan 0.000 0.438 123 L N 7.678 128.741 121.223 -0.267 0.000 2.257 123 L HA 0.472 4.812 4.340 0.000 0.000 0.290 123 L C -1.025 175.681 176.870 -0.273 0.000 1.044 123 L CA -0.349 54.142 54.840 -0.582 0.000 0.810 123 L CB 1.199 42.570 42.059 -1.147 0.000 1.193 123 L HN 0.473 nan 8.230 nan 0.000 0.425 124 L N 6.947 128.044 121.223 -0.211 0.000 2.265 124 L HA 0.547 4.888 4.340 0.000 0.000 0.289 124 L C -0.694 176.070 176.870 -0.177 0.000 1.033 124 L CA -0.018 54.727 54.840 -0.159 0.000 0.814 124 L CB 0.832 42.813 42.059 -0.130 0.000 1.203 124 L HN 0.529 nan 8.230 nan 0.000 0.423 125 I N 5.904 126.360 120.570 -0.190 0.000 2.304 125 I HA 0.703 4.873 4.170 0.000 0.000 0.291 125 I C 0.704 176.712 176.117 -0.180 0.000 1.018 125 I CA -0.244 60.936 61.300 -0.200 0.000 1.260 125 I CB 0.588 38.433 38.000 -0.257 0.000 1.390 125 I HN 0.806 nan 8.210 nan 0.000 0.475 126 G N 4.418 113.129 108.800 -0.149 0.000 2.525 126 G HA2 0.256 4.216 3.960 0.000 0.000 0.685 126 G HA3 0.256 4.216 3.960 0.000 0.000 0.685 126 G C -0.605 174.227 174.900 -0.112 0.000 1.285 126 G CA -0.267 44.755 45.100 -0.130 0.000 0.849 126 G HN 0.907 nan 8.290 nan 0.000 0.653 127 A N 0.126 122.888 122.820 -0.097 0.000 2.543 127 A HA 0.798 5.119 4.320 0.000 0.000 0.279 127 A C 1.108 178.647 177.584 -0.075 0.000 0.917 127 A CA 1.145 53.131 52.037 -0.085 0.000 1.036 127 A CB -0.094 18.863 19.000 -0.072 0.000 1.227 127 A HN 2.218 nan 8.150 nan 0.000 0.503 128 G N -0.626 108.127 108.800 -0.079 0.000 2.582 128 G HA2 0.427 4.387 3.960 0.000 0.000 0.232 128 G HA3 0.427 4.387 3.960 0.000 0.000 0.232 128 G C 1.167 176.027 174.900 -0.067 0.000 1.458 128 G CA 0.289 45.347 45.100 -0.070 0.000 1.062 128 G HN 0.594 nan 8.290 nan 0.000 0.566 129 G N -0.125 108.639 108.800 -0.060 0.000 2.421 129 G HA2 0.046 4.006 3.960 0.000 0.000 0.216 129 G HA3 0.046 4.006 3.960 0.000 0.000 0.216 129 G C 1.963 176.838 174.900 -0.042 0.000 1.171 129 G CA 1.901 46.971 45.100 -0.051 0.000 0.775 129 G HN 0.890 nan 8.290 nan 0.000 0.543 130 A N 0.402 123.199 122.820 -0.037 0.000 1.930 130 A HA 0.037 4.357 4.320 0.000 0.000 0.217 130 A C 2.627 180.179 177.584 -0.053 0.000 1.175 130 A CA 2.222 54.244 52.037 -0.026 0.000 0.627 130 A CB -0.734 18.263 19.000 -0.006 0.000 0.815 130 A HN 0.447 nan 8.150 nan 0.000 0.443 131 S N -0.430 115.224 115.700 -0.076 0.000 2.348 131 S HA -0.225 4.245 4.470 0.000 0.000 0.221 131 S C 2.238 176.751 174.600 -0.145 0.000 1.033 131 S CA 1.620 59.756 58.200 -0.107 0.000 1.010 131 S CB -0.392 62.740 63.200 -0.113 0.000 0.891 131 S HN 0.615 nan 8.310 nan 0.000 0.442 132 R N 0.124 120.543 120.500 -0.135 0.000 2.105 132 R HA -0.058 4.282 4.340 0.000 0.000 0.239 132 R C 2.303 178.514 176.300 -0.148 0.000 1.135 132 R CA 1.510 57.504 56.100 -0.176 0.000 0.967 132 R CB -0.961 29.294 30.300 -0.076 0.000 0.861 132 R HN 0.521 nan 8.270 nan 0.000 0.442 133 G N -0.246 108.509 108.800 -0.076 0.000 2.535 133 G HA2 -0.157 3.803 3.960 0.000 0.000 0.218 133 G HA3 -0.157 3.803 3.960 0.000 0.000 0.218 133 G C 1.098 175.966 174.900 -0.054 0.000 1.122 133 G CA 0.937 46.016 45.100 -0.034 0.000 0.769 133 G HN 0.382 nan 8.290 nan 0.000 0.549 134 V N -2.675 117.180 119.914 -0.098 0.000 3.528 134 V HA 0.398 4.519 4.120 0.000 0.000 0.294 134 V C 2.154 178.164 176.094 -0.140 0.000 1.404 134 V CA 0.001 62.241 62.300 -0.100 0.000 1.065 134 V CB -0.127 31.643 31.823 -0.088 0.000 0.904 134 V HN 0.201 nan 8.190 nan 0.000 0.435 135 L N -0.180 120.901 121.223 -0.236 0.000 2.046 135 L HA -0.094 4.246 4.340 0.000 0.000 0.208 135 L C 2.523 179.293 176.870 -0.167 0.000 1.077 135 L CA 1.982 56.635 54.840 -0.312 0.000 0.747 135 L CB -0.475 41.128 42.059 -0.761 0.000 0.896 135 L HN 0.464 nan 8.230 nan 0.000 0.432 136 L N 1.030 122.208 121.223 -0.074 0.000 1.989 136 L HA -0.125 4.216 4.340 0.000 0.000 0.211 136 L C -0.445 176.436 176.870 0.018 0.000 1.071 136 L CA 2.224 57.102 54.840 0.063 0.000 0.749 136 L CB -1.683 40.450 42.059 0.124 0.000 0.890 136 L HN 0.086 nan 8.230 nan 0.000 0.431 137 P HA -0.153 nan 4.420 nan 0.000 0.217 137 P C 2.204 179.485 177.300 -0.031 0.000 1.150 137 P CA 1.620 64.704 63.100 -0.028 0.000 0.832 137 P CB -0.083 31.586 31.700 -0.053 0.000 0.787 138 L N -1.179 120.015 121.223 -0.048 0.000 2.046 138 L HA -0.134 4.206 4.340 0.000 0.000 0.208 138 L C 2.779 179.638 176.870 -0.017 0.000 1.077 138 L CA 1.301 56.116 54.840 -0.043 0.000 0.747 138 L CB -1.109 40.913 42.059 -0.061 0.000 0.896 138 L HN -0.111 nan 8.230 nan 0.000 0.432 139 L N -0.944 120.274 121.223 -0.008 0.000 2.093 139 L HA -0.141 4.199 4.340 0.000 0.000 0.208 139 L C 2.583 179.472 176.870 0.033 0.000 1.085 139 L CA 0.952 55.806 54.840 0.024 0.000 0.755 139 L CB -0.456 41.636 42.059 0.055 0.000 0.904 139 L HN 0.166 nan 8.230 nan 0.000 0.435 140 S N -0.119 115.599 115.700 0.031 0.000 2.481 140 S HA -0.063 4.407 4.470 0.000 0.000 0.231 140 S C 1.580 176.190 174.600 0.017 0.000 0.996 140 S CA 0.533 58.751 58.200 0.030 0.000 0.942 140 S CB -0.110 63.108 63.200 0.030 0.000 0.768 140 S HN 0.192 nan 8.310 nan 0.000 0.520 141 L N 1.853 123.081 121.223 0.007 0.000 2.627 141 L HA 0.143 4.483 4.340 0.000 0.000 0.233 141 L C -0.378 176.498 176.870 0.010 0.000 1.144 141 L CA 0.598 55.440 54.840 0.003 0.000 0.892 141 L CB -0.538 41.515 42.059 -0.010 0.000 1.039 141 L HN 0.056 nan 8.230 nan 0.000 0.442 142 D N -1.473 118.937 120.400 0.018 0.000 2.800 142 D HA -0.202 4.438 4.640 0.000 0.000 0.232 142 D C -0.045 176.270 176.300 0.024 0.000 1.137 142 D CA 0.704 54.718 54.000 0.023 0.000 0.718 142 D CB -1.923 38.890 40.800 0.022 0.000 1.084 142 D HN 0.278 nan 8.370 nan 0.000 0.432 143 C N 0.724 120.038 119.300 0.023 0.000 2.405 143 C HA 0.699 5.159 4.460 0.000 0.000 0.365 143 C C 1.236 176.252 174.990 0.043 0.000 1.233 143 C CA -0.569 58.468 59.018 0.031 0.000 2.230 143 C CB 1.243 28.996 27.740 0.023 0.000 2.443 143 C HN 0.525 nan 8.230 nan 0.000 0.556 144 A N 2.902 125.759 122.820 0.062 0.000 2.391 144 A HA 0.552 4.872 4.320 0.000 0.000 0.316 144 A C -0.292 177.355 177.584 0.105 0.000 1.381 144 A CA -0.109 51.973 52.037 0.076 0.000 0.998 144 A CB -0.080 18.968 19.000 0.079 0.000 1.147 144 A HN 0.744 nan 8.150 nan 0.000 0.545 145 V N 3.031 122.990 119.914 0.075 0.000 2.439 145 V HA 0.400 4.521 4.120 0.000 0.000 0.282 145 V C 0.470 176.609 176.094 0.074 0.000 1.039 145 V CA -0.150 62.187 62.300 0.061 0.000 0.913 145 V CB 1.568 33.391 31.823 0.000 0.000 0.983 145 V HN 0.839 nan 8.190 nan 0.000 0.460 146 T N 6.275 120.883 114.554 0.090 0.000 2.771 146 T HA 0.574 4.924 4.350 0.000 0.000 0.281 146 T C -0.366 174.296 174.700 -0.064 0.000 0.982 146 T CA -0.104 62.027 62.100 0.053 0.000 0.978 146 T CB 1.251 70.234 68.868 0.192 0.000 0.930 146 T HN 0.550 nan 8.240 nan 0.000 0.447 147 I N 2.727 123.259 120.570 -0.065 0.000 2.412 147 I HA 0.604 4.774 4.170 0.000 0.000 0.296 147 I C -0.175 175.887 176.117 -0.092 0.000 0.987 147 I CA -0.107 61.136 61.300 -0.095 0.000 1.180 147 I CB 1.511 39.458 38.000 -0.088 0.000 1.340 147 I HN 0.519 nan 8.210 nan 0.000 0.455 148 T N 5.047 119.533 114.554 -0.113 0.000 2.907 148 T HA 0.556 4.906 4.350 0.000 0.000 0.292 148 T C -1.254 173.387 174.700 -0.098 0.000 1.043 148 T CA -0.587 61.455 62.100 -0.098 0.000 1.003 148 T CB 1.231 70.035 68.868 -0.105 0.000 1.084 148 T HN 0.724 nan 8.240 nan 0.000 0.483 149 N N 0.458 119.110 118.700 -0.081 0.000 2.504 149 N HA 0.323 5.063 4.740 0.000 0.000 0.268 149 N C 0.573 176.042 175.510 -0.069 0.000 1.184 149 N CA -0.711 52.291 53.050 -0.081 0.000 0.875 149 N CB 1.715 40.158 38.487 -0.073 0.000 1.630 149 N HN 0.593 nan 8.380 nan 0.000 0.486 150 R N 0.642 121.098 120.500 -0.073 0.000 2.094 150 R HA -0.033 4.307 4.340 0.000 0.000 0.239 150 R C -0.252 176.019 176.300 -0.049 0.000 1.137 150 R CA 1.641 57.704 56.100 -0.062 0.000 0.943 150 R CB -0.468 29.790 30.300 -0.069 0.000 0.850 150 R HN 0.586 nan 8.270 nan 0.000 0.433 151 T N 1.803 116.327 114.554 -0.050 0.000 2.863 151 T HA 0.161 4.511 4.350 0.000 0.000 0.299 151 T C 1.220 175.897 174.700 -0.037 0.000 0.973 151 T CA -0.251 61.825 62.100 -0.040 0.000 0.994 151 T CB 1.480 70.324 68.868 -0.040 0.000 0.961 151 T HN 0.108 nan 8.240 nan 0.000 0.552 152 V N 2.301 122.197 119.914 -0.030 0.000 2.407 152 V HA -0.154 3.967 4.120 0.000 0.000 0.248 152 V C 2.598 178.678 176.094 -0.023 0.000 1.055 152 V CA 1.373 63.657 62.300 -0.028 0.000 1.049 152 V CB -0.994 30.816 31.823 -0.021 0.000 0.662 152 V HN 0.758 nan 8.190 nan 0.000 0.455 153 S N -0.144 115.545 115.700 -0.019 0.000 2.387 153 S HA -0.214 4.256 4.470 0.000 0.000 0.230 153 S C 2.180 176.771 174.600 -0.014 0.000 1.035 153 S CA 1.829 60.021 58.200 -0.014 0.000 1.014 153 S CB -0.326 62.866 63.200 -0.012 0.000 0.836 153 S HN 0.617 nan 8.310 nan 0.000 0.466 154 R N 0.668 121.155 120.500 -0.022 0.000 2.092 154 R HA 0.027 4.367 4.340 0.000 0.000 0.231 154 R C 2.515 178.801 176.300 -0.023 0.000 1.119 154 R CA 1.215 57.301 56.100 -0.024 0.000 0.970 154 R CB -0.372 29.907 30.300 -0.035 0.000 0.864 154 R HN 0.389 nan 8.270 nan 0.000 0.440 155 A N 1.050 123.852 122.820 -0.031 0.000 1.897 155 A HA -0.174 4.146 4.320 0.000 0.000 0.215 155 A C 2.032 179.607 177.584 -0.016 0.000 1.181 155 A CA 1.356 53.372 52.037 -0.034 0.000 0.620 155 A CB -0.273 18.700 19.000 -0.046 0.000 0.821 155 A HN 0.216 nan 8.150 nan 0.000 0.443 156 E N 0.358 120.552 120.200 -0.010 0.000 2.110 156 E HA -0.219 4.131 4.350 0.000 0.000 0.193 156 E C 1.905 178.513 176.600 0.014 0.000 0.988 156 E CA 1.707 58.108 56.400 0.000 0.000 0.804 156 E CB -0.272 29.427 29.700 -0.002 0.000 0.745 156 E HN 0.703 nan 8.360 nan 0.000 0.458 157 E N -0.180 120.029 120.200 0.015 0.000 2.058 157 E HA -0.203 4.147 4.350 0.000 0.000 0.194 157 E C 2.098 178.739 176.600 0.069 0.000 0.997 157 E CA 1.388 57.806 56.400 0.031 0.000 0.801 157 E CB -0.175 29.538 29.700 0.022 0.000 0.746 157 E HN 0.350 nan 8.360 nan 0.000 0.450 158 L N 0.253 121.520 121.223 0.073 0.000 2.056 158 L HA -0.130 4.210 4.340 0.000 0.000 0.207 158 L C 2.693 179.666 176.870 0.172 0.000 1.078 158 L CA 0.932 55.860 54.840 0.147 0.000 0.749 158 L CB -0.469 41.603 42.059 0.022 0.000 0.901 158 L HN 0.223 nan 8.230 nan 0.000 0.433 159 A N -0.181 122.683 122.820 0.075 0.000 1.940 159 A HA -0.184 4.136 4.320 0.000 0.000 0.219 159 A C 2.314 179.938 177.584 0.066 0.000 1.176 159 A CA 1.470 53.544 52.037 0.062 0.000 0.631 159 A CB -0.225 18.787 19.000 0.021 0.000 0.814 159 A HN 0.207 nan 8.150 nan 0.000 0.446 160 K N -0.252 120.179 120.400 0.053 0.000 2.076 160 K HA 0.114 4.434 4.320 0.000 0.000 0.204 160 K C 1.893 178.508 176.600 0.024 0.000 1.051 160 K CA 0.820 57.119 56.287 0.021 0.000 0.949 160 K CB -0.701 31.806 32.500 0.013 0.000 0.726 160 K HN 0.525 nan 8.250 nan 0.000 0.443 161 L N -0.390 120.869 121.223 0.060 0.000 2.131 161 L HA -0.108 4.232 4.340 0.000 0.000 0.210 161 L C 1.618 178.396 176.870 -0.153 0.000 1.092 161 L CA 1.213 56.038 54.840 -0.026 0.000 0.759 161 L CB -0.224 41.833 42.059 -0.004 0.000 0.903 161 L HN 0.025 nan 8.230 nan 0.000 0.435 162 F N -1.238 118.710 119.950 -0.003 0.000 2.641 162 F HA 0.228 4.755 4.527 0.000 0.000 0.302 162 F C 2.048 177.833 175.800 -0.025 0.000 1.098 162 F CA 0.163 58.164 58.000 0.002 0.000 1.318 162 F CB -0.206 38.792 39.000 -0.002 0.000 1.035 162 F HN -0.075 nan 8.300 nan 0.000 0.551 163 A N -0.359 122.471 122.820 0.017 0.000 1.940 163 A HA -0.217 4.103 4.320 0.000 0.000 0.219 163 A C 1.813 179.281 177.584 -0.194 0.000 1.176 163 A CA 1.680 53.643 52.037 -0.124 0.000 0.631 163 A CB -0.712 18.125 19.000 -0.273 0.000 0.814 163 A HN 0.414 nan 8.150 nan 0.000 0.446 164 H N -1.122 117.966 119.070 0.030 0.000 2.539 164 H HA 0.065 4.621 4.556 0.000 0.000 0.267 164 H C 1.338 176.685 175.328 0.032 0.000 0.982 164 H CA 1.261 57.320 56.048 0.019 0.000 1.146 164 H CB -0.019 29.739 29.762 -0.006 0.000 1.382 164 H HN 0.453 nan 8.280 nan 0.000 0.577 165 T N -0.518 114.121 114.554 0.141 0.000 3.054 165 T HA 0.249 4.599 4.350 0.000 0.000 0.259 165 T C 1.206 175.976 174.700 0.117 0.000 1.092 165 T CA 0.716 62.902 62.100 0.142 0.000 1.121 165 T CB 0.561 69.566 68.868 0.228 0.000 0.912 165 T HN 0.570 nan 8.240 nan 0.000 0.489 166 G N 0.452 109.310 108.800 0.098 0.000 2.335 166 G HA2 0.380 4.340 3.960 0.000 0.000 0.291 166 G HA3 0.380 4.340 3.960 0.000 0.000 0.291 166 G C -1.402 173.529 174.900 0.052 0.000 1.261 166 G CA -0.429 44.713 45.100 0.069 0.000 0.871 166 G HN -0.015 nan 8.290 nan 0.000 0.491 167 S N -0.018 115.708 115.700 0.044 0.000 2.399 167 S HA 0.657 5.128 4.470 0.000 0.000 0.301 167 S C -0.343 174.281 174.600 0.039 0.000 1.093 167 S CA -0.512 57.711 58.200 0.038 0.000 1.077 167 S CB -0.513 62.711 63.200 0.040 0.000 0.980 167 S HN 0.859 nan 8.310 nan 0.000 0.494 168 I N 4.919 125.510 120.570 0.034 0.000 2.656 168 I HA 0.493 4.663 4.170 0.000 0.000 0.292 168 I C -1.225 174.907 176.117 0.025 0.000 1.144 168 I CA -0.530 60.788 61.300 0.030 0.000 1.038 168 I CB 1.947 39.965 38.000 0.030 0.000 1.244 168 I HN 0.782 nan 8.210 nan 0.000 0.420 169 Q N 6.259 126.074 119.800 0.026 0.000 2.495 169 Q HA 0.860 5.201 4.340 0.000 0.000 0.287 169 Q C -1.818 174.183 176.000 0.001 0.000 1.078 169 Q CA -1.123 54.690 55.803 0.017 0.000 0.793 169 Q CB 2.309 31.063 28.738 0.027 0.000 1.459 169 Q HN 0.665 nan 8.270 nan 0.000 0.422 170 A N 2.082 124.897 122.820 -0.008 0.000 2.317 170 A HA 0.776 5.096 4.320 0.000 0.000 0.327 170 A C -1.040 176.524 177.584 -0.034 0.000 1.178 170 A CA -0.739 51.284 52.037 -0.024 0.000 0.817 170 A CB 0.756 19.744 19.000 -0.019 0.000 1.189 170 A HN 0.645 nan 8.150 nan 0.000 0.489 171 L N 1.838 123.030 121.223 -0.052 0.000 2.422 171 L HA 0.458 4.798 4.340 0.000 0.000 0.264 171 L C 0.668 177.510 176.870 -0.048 0.000 0.984 171 L CA -0.758 54.045 54.840 -0.062 0.000 0.819 171 L CB 2.461 44.445 42.059 -0.125 0.000 1.330 171 L HN 0.894 nan 8.230 nan 0.000 0.410 172 S N 1.636 117.318 115.700 -0.030 0.000 2.584 172 S HA 0.189 4.659 4.470 0.000 0.000 0.270 172 S C 1.082 175.672 174.600 -0.017 0.000 1.346 172 S CA -0.420 57.766 58.200 -0.023 0.000 1.018 172 S CB 0.851 64.045 63.200 -0.010 0.000 0.899 172 S HN 0.720 nan 8.310 nan 0.000 0.542 173 M N 0.761 120.350 119.600 -0.018 0.000 2.149 173 M HA -0.135 4.345 4.480 0.000 0.000 0.261 173 M C 1.318 177.633 176.300 0.024 0.000 1.064 173 M CA 1.626 56.922 55.300 -0.007 0.000 1.102 173 M CB -0.669 31.917 32.600 -0.024 0.000 1.369 173 M HN 0.706 nan 8.290 nan 0.000 0.408 174 D N 0.509 120.923 120.400 0.024 0.000 2.097 174 D HA -0.145 4.495 4.640 0.000 0.000 0.195 174 D C 1.593 177.930 176.300 0.062 0.000 0.989 174 D CA 1.277 55.303 54.000 0.042 0.000 0.827 174 D CB -0.319 40.500 40.800 0.032 0.000 0.966 174 D HN 0.435 nan 8.370 nan 0.000 0.456 175 E N -0.044 120.185 120.200 0.048 0.000 2.472 175 E HA -0.061 4.290 4.350 0.000 0.000 0.200 175 E C 1.918 178.581 176.600 0.104 0.000 1.046 175 E CA -0.029 56.411 56.400 0.068 0.000 0.871 175 E CB 0.004 29.721 29.700 0.029 0.000 0.806 175 E HN 0.326 nan 8.360 nan 0.000 0.533 176 L N 0.695 121.980 121.223 0.103 0.000 2.291 176 L HA -0.046 4.294 4.340 0.000 0.000 0.214 176 L C 1.150 178.201 176.870 0.303 0.000 1.120 176 L CA 0.142 55.089 54.840 0.179 0.000 0.799 176 L CB -0.100 42.063 42.059 0.174 0.000 0.925 176 L HN 0.038 nan 8.230 nan 0.000 0.446 177 E N 0.489 120.820 120.200 0.219 0.000 2.480 177 E HA 0.164 4.514 4.350 0.000 0.000 0.258 177 E C 1.041 177.745 176.600 0.173 0.000 0.984 177 E CA 1.080 57.587 56.400 0.179 0.000 0.930 177 E CB 0.355 30.128 29.700 0.123 0.000 0.936 177 E HN 0.307 nan 8.360 nan 0.000 0.466 178 G N 4.220 113.086 108.800 0.111 0.000 2.258 178 G HA2 -0.256 3.704 3.960 0.000 0.000 0.233 178 G HA3 -0.256 3.704 3.960 0.000 0.000 0.233 178 G C 0.160 174.998 174.900 -0.102 0.000 1.006 178 G CA 0.221 45.320 45.100 -0.002 0.000 0.620 178 G HN 0.693 nan 8.290 nan 0.000 0.511 179 H N 1.030 120.091 119.070 -0.016 0.000 2.547 179 H HA 0.586 5.142 4.556 0.000 0.000 0.362 179 H C -0.062 175.080 175.328 -0.309 0.000 1.181 179 H CA 0.667 56.621 56.048 -0.156 0.000 1.376 179 H CB 1.530 31.247 29.762 -0.076 0.000 1.488 179 H HN 0.499 nan 8.280 nan 0.000 0.583 180 E N 1.423 121.309 120.200 -0.523 0.000 2.293 180 E HA 0.400 4.751 4.350 0.000 0.000 0.270 180 E C -1.621 174.483 176.600 -0.825 0.000 0.879 180 E CA -0.521 55.611 56.400 -0.445 0.000 0.756 180 E CB 1.399 30.965 29.700 -0.223 0.000 1.208 180 E HN 0.269 nan 8.360 nan 0.000 0.428 181 F N 1.185 121.269 119.950 0.223 0.000 2.603 181 F HA 0.330 4.857 4.527 0.000 0.000 0.317 181 F C 0.678 176.621 175.800 0.239 0.000 1.066 181 F CA -0.727 57.389 58.000 0.192 0.000 0.941 181 F CB 1.779 40.876 39.000 0.161 0.000 1.291 181 F HN 0.419 nan 8.300 nan 0.000 0.472 182 D N 0.647 121.266 120.400 0.364 0.000 2.338 182 D HA 0.134 4.774 4.640 0.000 0.000 0.208 182 D C -0.294 176.187 176.300 0.302 0.000 0.997 182 D CA 0.846 55.031 54.000 0.308 0.000 0.880 182 D CB 1.143 42.088 40.800 0.241 0.000 0.980 182 D HN 0.196 nan 8.370 nan 0.000 0.509 183 L N 0.989 122.370 121.223 0.263 0.000 2.470 183 L HA 0.419 4.759 4.340 0.000 0.000 0.268 183 L C -1.781 175.195 176.870 0.177 0.000 0.964 183 L CA -0.562 54.402 54.840 0.207 0.000 0.839 183 L CB 2.214 44.340 42.059 0.112 0.000 1.276 183 L HN -0.223 nan 8.230 nan 0.000 0.403 184 I N 6.075 126.766 120.570 0.201 0.000 2.406 184 I HA 0.463 4.633 4.170 0.000 0.000 0.290 184 I C -0.676 175.586 176.117 0.242 0.000 0.999 184 I CA -0.508 60.893 61.300 0.168 0.000 1.124 184 I CB 1.792 39.946 38.000 0.256 0.000 1.289 184 I HN 0.502 nan 8.210 nan 0.000 0.441 185 I N 5.309 125.936 120.570 0.096 0.000 2.382 185 I HA 0.219 4.389 4.170 0.000 0.000 0.286 185 I C -0.210 175.837 176.117 -0.117 0.000 1.002 185 I CA -0.533 60.822 61.300 0.092 0.000 1.135 185 I CB 1.517 39.545 38.000 0.046 0.000 1.288 185 I HN 0.516 nan 8.210 nan 0.000 0.448 186 N N 5.305 123.820 118.700 -0.309 0.000 2.411 186 N HA 0.380 5.120 4.740 0.000 0.000 0.259 186 N C 0.079 175.449 175.510 -0.234 0.000 1.103 186 N CA -0.038 52.681 53.050 -0.551 0.000 0.954 186 N CB 1.227 38.990 38.487 -1.207 0.000 1.085 186 N HN 0.705 nan 8.380 nan 0.000 0.485 187 A N 2.640 125.342 122.820 -0.197 0.000 2.701 187 A HA 0.235 4.555 4.320 0.000 0.000 0.297 187 A C 0.230 177.733 177.584 -0.136 0.000 1.197 187 A CA -0.397 51.571 52.037 -0.116 0.000 0.963 187 A CB -0.570 18.375 19.000 -0.092 0.000 1.175 187 A HN 0.646 nan 8.150 nan 0.000 0.531 188 T N -2.428 112.015 114.554 -0.184 0.000 2.940 188 T HA 0.486 4.836 4.350 0.000 0.000 0.288 188 T C 0.495 175.075 174.700 -0.200 0.000 1.033 188 T CA 0.133 62.124 62.100 -0.182 0.000 1.033 188 T CB 1.545 70.291 68.868 -0.203 0.000 1.079 188 T HN 0.492 nan 8.240 nan 0.000 0.496 189 S N 0.211 115.791 115.700 -0.201 0.000 2.582 189 S HA 0.149 4.619 4.470 0.000 0.000 0.249 189 S C 1.525 175.942 174.600 -0.306 0.000 1.072 189 S CA -0.180 57.860 58.200 -0.267 0.000 1.115 189 S CB -0.923 62.160 63.200 -0.196 0.000 0.790 189 S HN 0.821 nan 8.310 nan 0.000 0.459 190 S N 0.898 116.423 115.700 -0.291 0.000 2.406 190 S HA 0.060 4.530 4.470 0.000 0.000 0.228 190 S C 1.904 176.318 174.600 -0.310 0.000 1.020 190 S CA 0.697 58.746 58.200 -0.252 0.000 0.965 190 S CB -0.991 62.087 63.200 -0.204 0.000 0.798 190 S HN 0.621 nan 8.310 nan 0.000 0.488 191 G N 2.669 111.179 108.800 -0.483 0.000 2.448 191 G HA2 0.001 3.961 3.960 0.000 0.000 0.218 191 G HA3 0.001 3.961 3.960 0.000 0.000 0.218 191 G C 1.432 176.011 174.900 -0.535 0.000 1.135 191 G CA 0.679 45.494 45.100 -0.474 0.000 0.784 191 G HN 0.735 nan 8.290 nan 0.000 0.543 192 I N 0.186 120.288 120.570 -0.779 0.000 2.567 192 I HA -0.041 4.129 4.170 0.000 0.000 0.257 192 I C 2.246 178.265 176.117 -0.164 0.000 1.184 192 I CA 1.631 62.703 61.300 -0.380 0.000 1.451 192 I CB -0.154 37.660 38.000 -0.310 0.000 1.089 192 I HN 0.164 nan 8.210 nan 0.000 0.441 193 S N 0.309 115.904 115.700 -0.174 0.000 2.597 193 S HA 0.451 4.921 4.470 0.000 0.000 0.224 193 S C 1.569 176.127 174.600 -0.069 0.000 0.955 193 S CA 0.065 58.204 58.200 -0.100 0.000 0.933 193 S CB -0.056 63.082 63.200 -0.103 0.000 0.788 193 S HN 0.836 nan 8.310 nan 0.000 0.488 194 G N 0.973 109.735 108.800 -0.063 0.000 2.153 194 G HA2 -0.202 3.758 3.960 0.000 0.000 0.252 194 G HA3 -0.202 3.758 3.960 0.000 0.000 0.252 194 G C -0.390 174.490 174.900 -0.034 0.000 0.994 194 G CA 0.296 45.381 45.100 -0.024 0.000 0.698 194 G HN 0.573 nan 8.290 nan 0.000 0.521 195 D N -0.002 120.353 120.400 -0.074 0.000 2.268 195 D HA 0.679 5.319 4.640 0.000 0.000 0.249 195 D C 0.843 177.086 176.300 -0.095 0.000 1.008 195 D CA 0.066 54.017 54.000 -0.081 0.000 0.939 195 D CB 1.736 42.477 40.800 -0.099 0.000 1.170 195 D HN 0.588 nan 8.370 nan 0.000 0.468 196 I N -2.352 118.147 120.570 -0.120 0.000 2.646 196 I HA 0.509 4.679 4.170 0.000 0.000 0.299 196 I C -2.641 173.344 176.117 -0.220 0.000 1.036 196 I CA -2.272 58.921 61.300 -0.178 0.000 1.074 196 I CB 1.536 39.347 38.000 -0.314 0.000 1.258 196 I HN -0.042 nan 8.210 nan 0.000 0.430 197 P HA 0.156 nan 4.420 nan 0.000 0.268 197 P C -0.166 176.983 177.300 -0.251 0.000 1.204 197 P CA -0.250 62.717 63.100 -0.222 0.000 0.768 197 P CB 0.812 32.375 31.700 -0.229 0.000 0.842 198 A N 4.156 126.877 122.820 -0.165 0.000 3.074 198 A HA 0.253 4.573 4.320 0.000 0.000 0.251 198 A C 0.835 178.373 177.584 -0.076 0.000 1.695 198 A CA -0.528 51.436 52.037 -0.120 0.000 1.343 198 A CB -1.699 17.262 19.000 -0.064 0.000 1.078 198 A HN 0.619 nan 8.150 nan 0.000 0.644 199 I N -2.486 118.015 120.570 -0.116 0.000 2.662 199 I HA 0.520 4.690 4.170 0.000 0.000 0.291 199 I C -2.461 173.742 176.117 0.143 0.000 1.046 199 I CA -2.421 58.881 61.300 0.002 0.000 1.361 199 I CB 0.333 38.337 38.000 0.007 0.000 1.429 199 I HN 0.034 nan 8.210 nan 0.000 0.558 200 P HA 0.060 nan 4.420 nan 0.000 0.268 200 P C 0.639 178.168 177.300 0.383 0.000 1.204 200 P CA -0.210 63.042 63.100 0.254 0.000 0.768 200 P CB 1.033 32.850 31.700 0.196 0.000 0.842 201 S N 1.495 117.409 115.700 0.357 0.000 2.419 201 S HA -0.182 4.288 4.470 0.000 0.000 0.235 201 S C 1.747 176.399 174.600 0.086 0.000 1.019 201 S CA 1.395 59.699 58.200 0.174 0.000 0.982 201 S CB -1.337 61.866 63.200 0.005 0.000 0.789 201 S HN 0.525 nan 8.310 nan 0.000 0.490 202 S N 2.062 117.839 115.700 0.129 0.000 2.469 202 S HA 0.072 4.542 4.470 0.000 0.000 0.238 202 S C 1.700 176.402 174.600 0.170 0.000 0.998 202 S CA 0.861 59.129 58.200 0.114 0.000 0.957 202 S CB -0.905 62.360 63.200 0.108 0.000 0.764 202 S HN 0.596 nan 8.310 nan 0.000 0.514 203 L N 0.660 122.024 121.223 0.235 0.000 2.376 203 L HA 0.157 4.498 4.340 0.000 0.000 0.219 203 L C 0.287 177.298 176.870 0.235 0.000 1.133 203 L CA 0.257 55.283 54.840 0.311 0.000 0.816 203 L CB -0.410 41.882 42.059 0.387 0.000 0.933 203 L HN 0.328 nan 8.230 nan 0.000 0.449 204 I N 1.328 121.961 120.570 0.105 0.000 2.371 204 I HA 0.168 4.338 4.170 0.000 0.000 0.290 204 I C 0.154 176.255 176.117 -0.026 0.000 1.028 204 I CA 0.194 61.461 61.300 -0.055 0.000 1.345 204 I CB 0.189 38.090 38.000 -0.165 0.000 1.407 204 I HN 0.188 nan 8.210 nan 0.000 0.501 205 H N 5.494 124.555 119.070 -0.015 0.000 2.961 205 H HA 0.550 5.106 4.556 0.000 0.000 0.371 205 H C -3.090 172.203 175.328 -0.058 0.000 1.190 205 H CA -2.512 53.515 56.048 -0.034 0.000 1.138 205 H CB 1.443 31.196 29.762 -0.016 0.000 1.816 205 H HN 0.174 nan 8.280 nan 0.000 0.551 206 P HA 0.097 nan 4.420 nan 0.000 0.264 206 P C 1.059 178.370 177.300 0.019 0.000 1.193 206 P CA 2.004 65.096 63.100 -0.013 0.000 0.763 206 P CB 0.442 32.139 31.700 -0.005 0.000 0.810 207 G N 2.695 111.430 108.800 -0.109 0.000 2.213 207 G HA2 -0.245 3.716 3.960 0.000 0.000 0.226 207 G HA3 -0.245 3.716 3.960 0.000 0.000 0.226 207 G C 0.229 174.948 174.900 -0.302 0.000 0.992 207 G CA -0.269 44.733 45.100 -0.163 0.000 0.632 207 G HN 0.587 nan 8.290 nan 0.000 0.511 208 I N 1.033 121.403 120.570 -0.332 0.000 2.836 208 I HA 0.466 4.636 4.170 0.000 0.000 0.285 208 I C 0.237 176.121 176.117 -0.390 0.000 1.174 208 I CA -0.643 60.448 61.300 -0.348 0.000 1.405 208 I CB 0.379 38.068 38.000 -0.518 0.000 1.385 208 I HN 0.144 nan 8.210 nan 0.000 0.594 209 Y N 4.810 124.981 120.300 -0.215 0.000 2.360 209 Y HA 0.427 4.977 4.550 0.000 0.000 0.337 209 Y C -0.138 175.713 175.900 -0.082 0.000 1.039 209 Y CA -0.541 57.339 58.100 -0.366 0.000 1.109 209 Y CB 1.476 39.546 38.460 -0.650 0.000 1.201 209 Y HN 0.390 nan 8.280 nan 0.000 0.458 210 C N 3.325 122.748 119.300 0.203 0.000 2.396 210 C HA 0.472 4.933 4.460 0.000 0.000 0.321 210 C C -1.122 174.223 174.990 0.592 0.000 1.233 210 C CA -1.296 57.943 59.018 0.369 0.000 1.440 210 C CB -0.071 27.771 27.740 0.170 0.000 2.110 210 C HN 0.791 nan 8.230 nan 0.000 0.473 211 Y N 1.945 122.550 120.300 0.508 0.000 2.361 211 Y HA 0.526 5.076 4.550 0.000 0.000 0.337 211 Y C -0.601 175.508 175.900 0.348 0.000 0.965 211 Y CA -0.154 58.195 58.100 0.415 0.000 1.091 211 Y CB 0.906 39.566 38.460 0.332 0.000 1.182 211 Y HN 0.689 nan 8.280 nan 0.000 0.450 212 D N 5.268 125.657 120.400 -0.019 0.000 2.217 212 D HA 0.250 4.890 4.640 0.000 0.000 0.243 212 D C 0.498 176.772 176.300 -0.044 0.000 1.054 212 D CA -0.282 53.754 54.000 0.061 0.000 0.838 212 D CB 1.633 42.568 40.800 0.225 0.000 1.162 212 D HN 0.803 nan 8.370 nan 0.000 0.472 213 M N 2.361 122.046 119.600 0.142 0.000 2.296 213 M HA -0.019 4.461 4.480 0.000 0.000 0.265 213 M C 0.762 177.190 176.300 0.214 0.000 1.064 213 M CA 0.523 55.950 55.300 0.212 0.000 1.109 213 M CB 0.063 32.772 32.600 0.182 0.000 1.396 213 M HN 0.348 nan 8.290 nan 0.000 0.430 214 F N 1.001 120.957 119.950 0.011 0.000 2.406 214 F HA 0.334 4.861 4.527 0.000 0.000 0.327 214 F C -0.258 175.562 175.800 0.034 0.000 1.153 214 F CA -1.107 56.866 58.000 -0.044 0.000 1.218 214 F CB 0.487 39.430 39.000 -0.094 0.000 1.215 214 F HN 0.061 nan 8.300 nan 0.000 0.570 215 Y N 1.327 121.108 120.300 -0.866 0.000 2.638 215 Y HA 0.614 5.164 4.550 0.000 0.000 0.335 215 Y C -1.387 173.977 175.900 -0.894 0.000 1.155 215 Y CA -1.206 56.500 58.100 -0.657 0.000 1.046 215 Y CB 0.863 39.121 38.460 -0.336 0.000 1.303 215 Y HN 0.786 nan 8.280 nan 0.000 0.460 216 Q N 0.095 119.701 119.800 -0.324 0.000 2.832 216 Q HA 0.492 4.832 4.340 0.000 0.000 0.331 216 Q C -1.837 174.135 176.000 -0.046 0.000 0.833 216 Q CA -1.521 54.143 55.803 -0.232 0.000 0.794 216 Q CB 1.620 30.214 28.738 -0.240 0.000 1.387 216 Q HN 0.644 nan 8.270 nan 0.000 0.508 217 K N 1.057 121.434 120.400 -0.038 0.000 2.363 217 K HA 0.473 4.793 4.320 0.000 0.000 0.289 217 K C 0.329 176.920 176.600 -0.014 0.000 1.063 217 K CA 0.969 57.243 56.287 -0.022 0.000 0.967 217 K CB 0.357 32.842 32.500 -0.025 0.000 0.987 217 K HN 0.847 nan 8.250 nan 0.000 0.473 218 G N 1.181 109.975 108.800 -0.011 0.000 2.593 218 G HA2 -0.256 3.704 3.960 0.000 0.000 0.237 218 G HA3 -0.256 3.704 3.960 0.000 0.000 0.237 218 G C -0.451 174.452 174.900 0.005 0.000 1.312 218 G CA -0.364 44.735 45.100 -0.002 0.000 0.896 218 G HN 0.721 nan 8.290 nan 0.000 0.574 219 K N 0.001 120.413 120.400 0.020 0.000 2.270 219 K HA 0.767 5.087 4.320 0.000 0.000 0.276 219 K C 1.224 177.865 176.600 0.068 0.000 1.023 219 K CA 0.857 57.166 56.287 0.038 0.000 0.955 219 K CB 0.179 32.701 32.500 0.038 0.000 0.975 219 K HN 2.164 nan 8.250 nan 0.000 0.471 220 T N 0.063 114.678 114.554 0.103 0.000 2.813 220 T HA 0.280 4.630 4.350 0.000 0.000 0.297 220 T C -1.611 173.206 174.700 0.195 0.000 1.036 220 T CA -0.977 61.242 62.100 0.199 0.000 1.044 220 T CB 1.066 70.119 68.868 0.308 0.000 0.993 220 T HN 0.388 nan 8.240 nan 0.000 0.535 221 P HA -0.039 nan 4.420 nan 0.000 0.216 221 P C 1.220 178.643 177.300 0.206 0.000 1.150 221 P CA 0.641 63.840 63.100 0.164 0.000 0.837 221 P CB -0.131 31.636 31.700 0.112 0.000 0.786 222 F N 0.219 120.220 119.950 0.085 0.000 2.102 222 F HA -0.134 4.393 4.527 0.000 0.000 0.298 222 F C 1.893 177.807 175.800 0.190 0.000 1.105 222 F CA 1.509 59.558 58.000 0.081 0.000 1.239 222 F CB -0.945 38.076 39.000 0.036 0.000 0.991 222 F HN -0.258 nan 8.300 nan 0.000 0.474 223 L N -0.208 121.043 121.223 0.046 0.000 2.156 223 L HA -0.085 4.255 4.340 0.000 0.000 0.208 223 L C 2.768 179.618 176.870 -0.033 0.000 1.095 223 L CA 0.856 55.651 54.840 -0.074 0.000 0.770 223 L CB -1.165 40.929 42.059 0.058 0.000 0.914 223 L HN 0.258 nan 8.230 nan 0.000 0.439 224 A N -0.172 122.676 122.820 0.045 0.000 1.877 224 A HA -0.285 4.035 4.320 0.000 0.000 0.216 224 A C 2.019 179.633 177.584 0.050 0.000 1.186 224 A CA 1.660 53.725 52.037 0.047 0.000 0.620 224 A CB -1.092 17.952 19.000 0.074 0.000 0.822 224 A HN 0.617 nan 8.150 nan 0.000 0.443 225 W N 0.186 121.420 121.300 -0.110 0.000 2.338 225 W HA -0.261 4.399 4.660 0.000 0.000 0.304 225 W C 2.287 178.702 176.519 -0.173 0.000 1.212 225 W CA 2.065 59.340 57.345 -0.116 0.000 1.264 225 W CB -0.522 28.884 29.460 -0.089 0.000 1.142 225 W HN 0.373 nan 8.180 nan 0.000 0.512 226 C N -0.242 119.042 119.300 -0.026 0.000 2.446 226 C HA -0.157 4.304 4.460 0.000 0.000 0.277 226 C C 2.581 177.437 174.990 -0.224 0.000 1.275 226 C CA 1.511 60.410 59.018 -0.198 0.000 1.727 226 C CB -1.342 26.233 27.740 -0.274 0.000 2.010 226 C HN 0.492 nan 8.230 nan 0.000 0.486 227 E N 0.511 120.621 120.200 -0.151 0.000 2.110 227 E HA -0.276 4.074 4.350 0.000 0.000 0.193 227 E C 2.238 178.750 176.600 -0.146 0.000 0.988 227 E CA 1.043 57.370 56.400 -0.122 0.000 0.804 227 E CB -0.257 29.401 29.700 -0.071 0.000 0.745 227 E HN 0.697 nan 8.360 nan 0.000 0.458 228 Q N 0.197 119.894 119.800 -0.172 0.000 2.224 228 Q HA -0.141 4.199 4.340 0.000 0.000 0.203 228 Q C 1.584 177.441 176.000 -0.239 0.000 0.970 228 Q CA 1.106 56.801 55.803 -0.181 0.000 0.865 228 Q CB 0.141 28.771 28.738 -0.180 0.000 0.922 228 Q HN 0.108 nan 8.270 nan 0.000 0.445 229 R N -1.682 118.612 120.500 -0.343 0.000 2.334 229 R HA 0.152 4.492 4.340 0.000 0.000 0.216 229 R C 0.674 176.834 176.300 -0.234 0.000 0.905 229 R CA 0.560 56.447 56.100 -0.356 0.000 1.064 229 R CB 0.894 30.832 30.300 -0.603 0.000 1.046 229 R HN 0.411 nan 8.270 nan 0.000 0.508 230 G N -0.172 108.515 108.800 -0.189 0.000 2.227 230 G HA2 -0.234 3.726 3.960 0.000 0.000 0.168 230 G HA3 -0.234 3.726 3.960 0.000 0.000 0.168 230 G C 0.026 174.845 174.900 -0.135 0.000 1.006 230 G CA -0.082 44.937 45.100 -0.135 0.000 0.684 230 G HN 0.240 nan 8.290 nan 0.000 0.489 231 S N 0.321 115.927 115.700 -0.157 0.000 2.531 231 S HA 0.503 4.973 4.470 0.000 0.000 0.279 231 S C 1.183 175.714 174.600 -0.115 0.000 1.305 231 S CA 0.498 58.608 58.200 -0.150 0.000 1.058 231 S CB 0.774 63.888 63.200 -0.143 0.000 0.899 231 S HN 0.358 nan 8.310 nan 0.000 0.493 232 K N 3.296 123.623 120.400 -0.122 0.000 2.374 232 K HA 0.203 4.523 4.320 0.000 0.000 0.202 232 K C -0.140 176.422 176.600 -0.063 0.000 1.040 232 K CA 0.034 56.271 56.287 -0.083 0.000 1.085 232 K CB 0.554 33.004 32.500 -0.083 0.000 0.873 232 K HN 0.466 nan 8.250 nan 0.000 0.539 233 R N 1.725 122.165 120.500 -0.100 0.000 2.363 233 R HA 0.282 4.622 4.340 0.000 0.000 0.297 233 R C -1.028 175.360 176.300 0.146 0.000 1.208 233 R CA -0.380 55.693 56.100 -0.045 0.000 1.121 233 R CB 0.753 30.777 30.300 -0.459 0.000 1.124 233 R HN -0.006 nan 8.270 nan 0.000 0.561 234 N N 1.430 120.315 118.700 0.309 0.000 2.295 234 N HA 0.616 5.356 4.740 0.000 0.000 0.293 234 N C -1.403 174.286 175.510 0.299 0.000 1.040 234 N CA -0.583 52.640 53.050 0.288 0.000 0.840 234 N CB 2.456 41.009 38.487 0.110 0.000 1.468 234 N HN 0.497 nan 8.380 nan 0.000 0.478 235 A N 0.996 123.960 122.820 0.240 0.000 2.520 235 A HA 0.524 4.844 4.320 0.000 0.000 0.298 235 A C -0.873 176.545 177.584 -0.277 0.000 1.051 235 A CA -0.781 51.229 52.037 -0.044 0.000 0.690 235 A CB 1.376 20.256 19.000 -0.200 0.000 1.281 235 A HN 0.677 nan 8.150 nan 0.000 0.402 236 D N 0.531 120.778 120.400 -0.256 0.000 2.506 236 D HA 0.474 5.114 4.640 0.000 0.000 0.272 236 D C 1.038 177.092 176.300 -0.411 0.000 1.214 236 D CA 0.181 54.013 54.000 -0.280 0.000 1.067 236 D CB 0.552 41.304 40.800 -0.080 0.000 1.117 236 D HN 0.511 nan 8.370 nan 0.000 0.578 237 G N -0.969 107.730 108.800 -0.168 0.000 3.181 237 G HA2 0.050 4.011 3.960 0.000 0.000 0.219 237 G HA3 0.050 4.011 3.960 0.000 0.000 0.219 237 G C 1.284 176.168 174.900 -0.027 0.000 1.182 237 G CA -0.240 44.849 45.100 -0.017 0.000 0.791 237 G HN 0.388 nan 8.290 nan 0.000 0.537 238 L N 0.443 121.544 121.223 -0.204 0.000 2.046 238 L HA -0.040 4.300 4.340 0.000 0.000 0.208 238 L C 3.029 179.805 176.870 -0.157 0.000 1.077 238 L CA 1.321 55.942 54.840 -0.365 0.000 0.747 238 L CB -0.292 41.549 42.059 -0.364 0.000 0.896 238 L HN 0.347 nan 8.230 nan 0.000 0.432 239 G N -0.663 108.102 108.800 -0.059 0.000 2.422 239 G HA2 -0.317 3.643 3.960 0.000 0.000 0.218 239 G HA3 -0.317 3.643 3.960 0.000 0.000 0.218 239 G C 1.618 176.551 174.900 0.054 0.000 1.146 239 G CA 0.766 45.869 45.100 0.005 0.000 0.769 239 G HN 0.280 nan 8.290 nan 0.000 0.547 240 M N -0.218 119.455 119.600 0.121 0.000 2.117 240 M HA -0.007 4.473 4.480 0.000 0.000 0.262 240 M C 2.381 178.738 176.300 0.095 0.000 1.065 240 M CA 1.372 56.746 55.300 0.125 0.000 1.114 240 M CB -0.145 32.578 32.600 0.204 0.000 1.361 240 M HN 0.235 nan 8.290 nan 0.000 0.408 241 L N 0.255 121.519 121.223 0.068 0.000 2.012 241 L HA -0.154 4.186 4.340 0.000 0.000 0.210 241 L C 2.091 178.999 176.870 0.064 0.000 1.073 241 L CA 1.741 56.620 54.840 0.065 0.000 0.748 241 L CB -0.732 41.318 42.059 -0.014 0.000 0.891 241 L HN 0.202 nan 8.230 nan 0.000 0.431 242 V N -0.065 119.867 119.914 0.030 0.000 2.358 242 V HA -0.217 3.903 4.120 0.000 0.000 0.246 242 V C 2.774 178.959 176.094 0.150 0.000 1.047 242 V CA 1.469 63.812 62.300 0.072 0.000 1.035 242 V CB -1.366 30.479 31.823 0.038 0.000 0.658 242 V HN 0.602 nan 8.190 nan 0.000 0.452 243 A N -0.949 121.938 122.820 0.112 0.000 1.933 243 A HA -0.262 4.058 4.320 0.000 0.000 0.218 243 A C 2.212 179.910 177.584 0.191 0.000 1.175 243 A CA 1.757 53.877 52.037 0.140 0.000 0.628 243 A CB -0.457 18.605 19.000 0.103 0.000 0.814 243 A HN 0.586 nan 8.150 nan 0.000 0.444 244 Q N -0.759 119.128 119.800 0.145 0.000 2.061 244 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 244 Q C 2.486 178.595 176.000 0.183 0.000 0.984 244 Q CA 1.558 57.449 55.803 0.147 0.000 0.846 244 Q CB -0.378 28.440 28.738 0.133 0.000 0.902 244 Q HN 0.693 nan 8.270 nan 0.000 0.421 245 A N 0.946 123.892 122.820 0.209 0.000 1.902 245 A HA -0.150 4.170 4.320 0.000 0.000 0.217 245 A C 2.278 180.019 177.584 0.262 0.000 1.181 245 A CA 1.686 53.890 52.037 0.278 0.000 0.623 245 A CB -0.731 18.361 19.000 0.153 0.000 0.818 245 A HN 0.429 nan 8.150 nan 0.000 0.443 246 A N -1.176 121.719 122.820 0.125 0.000 1.902 246 A HA -0.207 4.113 4.320 0.000 0.000 0.217 246 A C 2.054 179.487 177.584 -0.252 0.000 1.181 246 A CA 1.567 53.403 52.037 -0.335 0.000 0.623 246 A CB -0.945 17.793 19.000 -0.436 0.000 0.818 246 A HN 0.694 nan 8.150 nan 0.000 0.443 247 H N -0.760 118.264 119.070 -0.076 0.000 2.423 247 H HA 0.021 4.577 4.556 0.000 0.000 0.297 247 H C 2.523 177.773 175.328 -0.129 0.000 1.075 247 H CA 1.173 57.174 56.048 -0.078 0.000 1.342 247 H CB -0.137 29.592 29.762 -0.055 0.000 1.395 247 H HN 0.556 nan 8.280 nan 0.000 0.530 248 A N 1.020 123.796 122.820 -0.074 0.000 1.898 248 A HA -0.178 4.142 4.320 0.000 0.000 0.216 248 A C 2.213 179.438 177.584 -0.598 0.000 1.181 248 A CA 1.064 52.823 52.037 -0.463 0.000 0.620 248 A CB -0.969 17.753 19.000 -0.463 0.000 0.819 248 A HN 0.325 nan 8.150 nan 0.000 0.442 249 F N 0.251 120.061 119.950 -0.234 0.000 2.126 249 F HA -0.176 4.351 4.527 0.000 0.000 0.299 249 F C 1.885 177.636 175.800 -0.081 0.000 1.096 249 F CA 1.738 59.729 58.000 -0.016 0.000 1.255 249 F CB -0.265 38.679 39.000 -0.093 0.000 0.997 249 F HN 0.230 nan 8.300 nan 0.000 0.479 250 L N 0.021 121.285 121.223 0.069 0.000 2.046 250 L HA -0.159 4.181 4.340 0.000 0.000 0.208 250 L C 2.219 179.068 176.870 -0.035 0.000 1.077 250 L CA 1.754 56.595 54.840 0.002 0.000 0.747 250 L CB -1.239 40.737 42.059 -0.137 0.000 0.896 250 L HN 0.300 nan 8.230 nan 0.000 0.432 251 L N -1.272 119.879 121.223 -0.119 0.000 2.012 251 L HA -0.216 4.124 4.340 0.000 0.000 0.210 251 L C 2.162 179.027 176.870 -0.007 0.000 1.073 251 L CA 1.943 56.720 54.840 -0.105 0.000 0.748 251 L CB -0.857 41.073 42.059 -0.215 0.000 0.891 251 L HN 0.385 nan 8.230 nan 0.000 0.431 252 W N -1.026 120.206 121.300 -0.113 0.000 2.476 252 W HA -0.023 4.637 4.660 0.000 0.000 0.281 252 W C 2.286 178.498 176.519 -0.512 0.000 1.230 252 W CA 0.923 58.091 57.345 -0.295 0.000 1.287 252 W CB -0.651 28.528 29.460 -0.468 0.000 1.108 252 W HN 0.367 nan 8.180 nan 0.000 0.567 253 H N -2.051 117.014 119.070 -0.008 0.000 3.170 253 H HA 0.254 4.810 4.556 0.000 0.000 0.264 253 H C 1.756 177.081 175.328 -0.005 0.000 1.113 253 H CA 0.776 56.767 56.048 -0.096 0.000 1.194 253 H CB 0.705 30.209 29.762 -0.430 0.000 1.553 253 H HN 0.093 nan 8.280 nan 0.000 0.538 254 G N 1.483 110.346 108.800 0.104 0.000 2.143 254 G HA2 -0.232 3.728 3.960 0.000 0.000 0.248 254 G HA3 -0.232 3.728 3.960 0.000 0.000 0.248 254 G C -0.040 174.908 174.900 0.080 0.000 0.991 254 G CA 0.607 45.756 45.100 0.081 0.000 0.689 254 G HN 0.408 nan 8.290 nan 0.000 0.522 255 V N -0.543 119.442 119.914 0.118 0.000 2.969 255 V HA 0.748 4.868 4.120 0.000 0.000 0.304 255 V C -0.724 175.390 176.094 0.034 0.000 1.192 255 V CA -0.949 61.392 62.300 0.068 0.000 0.962 255 V CB 1.947 33.810 31.823 0.068 0.000 1.045 255 V HN 0.848 nan 8.190 nan 0.000 0.428 256 L N 9.359 130.513 121.223 -0.115 0.000 2.276 256 L HA 0.708 5.048 4.340 0.000 0.000 0.286 256 L C -2.073 174.562 176.870 -0.393 0.000 1.061 256 L CA -0.993 53.681 54.840 -0.276 0.000 0.807 256 L CB 1.396 43.278 42.059 -0.295 0.000 1.177 256 L HN 0.606 nan 8.230 nan 0.000 0.429 257 P HA 0.207 nan 4.420 nan 0.000 0.276 257 P C -1.334 175.643 177.300 -0.539 0.000 1.261 257 P CA -0.506 62.136 63.100 -0.763 0.000 0.800 257 P CB 0.604 31.431 31.700 -1.453 0.000 1.066 258 D N -0.073 120.126 120.400 -0.336 0.000 2.317 258 D HA 0.075 4.715 4.640 0.000 0.000 0.252 258 D C 1.347 177.591 176.300 -0.094 0.000 1.174 258 D CA -0.223 53.670 54.000 -0.180 0.000 0.866 258 D CB 0.908 41.644 40.800 -0.107 0.000 1.127 258 D HN 0.089 nan 8.370 nan 0.000 0.467 259 V N 0.720 120.594 119.914 -0.066 0.000 2.788 259 V HA -0.068 4.052 4.120 0.000 0.000 0.251 259 V C 1.662 177.768 176.094 0.021 0.000 1.068 259 V CA 0.759 63.076 62.300 0.028 0.000 1.090 259 V CB -0.185 31.647 31.823 0.016 0.000 0.710 259 V HN 0.255 nan 8.190 nan 0.000 0.467 260 E N 1.600 121.795 120.200 -0.008 0.000 2.038 260 E HA -0.121 4.229 4.350 0.000 0.000 0.195 260 E C 0.411 177.007 176.600 -0.006 0.000 1.000 260 E CA 2.221 58.615 56.400 -0.010 0.000 0.803 260 E CB -1.856 27.834 29.700 -0.016 0.000 0.750 260 E HN 0.559 nan 8.360 nan 0.000 0.448 261 P HA -0.066 nan 4.420 nan 0.000 0.218 261 P C 1.732 179.033 177.300 0.001 0.000 1.149 261 P CA 0.777 63.874 63.100 -0.006 0.000 0.817 261 P CB 0.032 31.723 31.700 -0.014 0.000 0.785 262 V N -0.398 119.516 119.914 -0.001 0.000 2.379 262 V HA -0.185 3.935 4.120 0.000 0.000 0.245 262 V C 2.374 178.475 176.094 0.012 0.000 1.044 262 V CA 1.343 63.634 62.300 -0.015 0.000 1.036 262 V CB -1.019 30.758 31.823 -0.077 0.000 0.664 262 V HN 0.035 nan 8.190 nan 0.000 0.453 263 I N 0.146 120.714 120.570 -0.003 0.000 2.163 263 I HA -0.317 3.853 4.170 0.000 0.000 0.243 263 I C 2.603 178.705 176.117 -0.025 0.000 1.085 263 I CA 2.018 63.302 61.300 -0.027 0.000 1.347 263 I CB -0.424 37.558 38.000 -0.030 0.000 1.044 263 I HN 0.277 nan 8.210 nan 0.000 0.408 264 K N 0.869 121.263 120.400 -0.010 0.000 2.032 264 K HA -0.255 4.065 4.320 0.000 0.000 0.209 264 K C 2.168 178.771 176.600 0.004 0.000 1.048 264 K CA 1.666 57.949 56.287 -0.008 0.000 0.927 264 K CB -0.064 32.434 32.500 -0.003 0.000 0.712 264 K HN 0.348 nan 8.250 nan 0.000 0.441 265 Q N 0.180 120.004 119.800 0.039 0.000 2.124 265 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 265 Q C 2.113 178.127 176.000 0.023 0.000 0.977 265 Q CA 1.423 57.276 55.803 0.084 0.000 0.850 265 Q CB -0.025 28.853 28.738 0.233 0.000 0.901 265 Q HN 0.361 nan 8.270 nan 0.000 0.429 266 L N -0.158 121.069 121.223 0.006 0.000 2.240 266 L HA -0.129 4.211 4.340 0.000 0.000 0.211 266 L C 2.311 179.120 176.870 -0.101 0.000 1.106 266 L CA 0.760 55.547 54.840 -0.089 0.000 0.793 266 L CB -0.150 41.846 42.059 -0.105 0.000 0.927 266 L HN 0.234 nan 8.230 nan 0.000 0.446 267 Q N 0.378 120.133 119.800 -0.075 0.000 2.172 267 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 267 Q C -0.138 175.829 176.000 -0.056 0.000 0.964 267 Q CA 0.957 56.717 55.803 -0.072 0.000 0.855 267 Q CB 0.436 29.140 28.738 -0.056 0.000 0.918 267 Q HN 0.394 nan 8.270 nan 0.000 0.444 268 E N 0.576 120.747 120.200 -0.048 0.000 3.303 268 E HA 0.169 4.520 4.350 0.000 0.000 0.215 268 E C -1.097 175.471 176.600 -0.054 0.000 1.181 268 E CA -0.181 56.193 56.400 -0.043 0.000 0.998 268 E CB 0.927 30.610 29.700 -0.028 0.000 1.312 268 E HN 0.193 nan 8.360 nan 0.000 0.412 269 E N 0.000 120.153 120.200 -0.078 0.000 2.725 269 E HA 0.000 4.350 4.350 0.000 0.000 0.291 269 E CA 0.000 56.336 56.400 -0.107 0.000 0.976 269 E CB 0.000 29.589 29.700 -0.186 0.000 0.812 269 E HN 0.000 nan 8.360 nan 0.000 0.440