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 1xb4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSALPPVYSF PPLYTRQPNS LTRRQQISTW IDIISQYCKT KKIWYMSVDG DATA SEQUENCE TVINDXXXXX XXXXXXXXXX XXKNLFNNED IQRSVSQVFI DEIWSQMTKE DATA SEQUENCE GKCLPIDQSG RRSXXTTTTR YFILWKSLDS WASLILQWFE DSGKLNQVIT DATA SEQUENCE LYELSXXDET VNWEFHRMPE SLLYYCLKPL CDRNRATMLK DENDKVIAIK DATA SEQUENCE V 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 -0.098 0.000 1.140 1 M CA 0.000 55.241 55.300 -0.098 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.074 0.000 1.302 2 S N -0.365 115.261 115.700 -0.123 0.000 4.471 2 S HA 0.859 5.329 4.470 -0.000 0.000 0.191 2 S C 1.651 176.171 174.600 -0.134 0.000 1.128 2 S CA 0.984 59.117 58.200 -0.112 0.000 1.153 2 S CB 0.267 63.405 63.200 -0.103 0.000 1.583 2 S HN 2.750 nan 8.310 nan 0.000 0.590 3 A N 1.194 123.906 122.820 -0.180 0.000 4.095 3 A HA -0.226 4.094 4.320 -0.000 0.000 0.309 3 A C -0.188 177.316 177.584 -0.133 0.000 2.021 3 A CA 1.253 53.152 52.037 -0.230 0.000 0.834 3 A CB -1.844 16.989 19.000 -0.278 0.000 1.337 3 A HN 0.471 nan 8.150 nan 0.000 0.509 4 L N 1.444 122.603 121.223 -0.107 0.000 2.325 4 L HA 0.637 4.977 4.340 -0.000 0.000 0.278 4 L C -2.149 174.682 176.870 -0.066 0.000 1.023 4 L CA -1.963 52.797 54.840 -0.133 0.000 0.811 4 L CB 1.565 43.462 42.059 -0.270 0.000 1.249 4 L HN 0.488 nan 8.230 nan 0.000 0.431 5 P HA 0.340 nan 4.420 nan 0.000 0.279 5 P C -2.266 175.073 177.300 0.066 0.000 1.276 5 P CA -1.302 61.802 63.100 0.007 0.000 0.801 5 P CB 0.240 31.935 31.700 -0.009 0.000 1.127 6 P HA -0.051 nan 4.420 nan 0.000 0.220 6 P C 1.417 178.764 177.300 0.079 0.000 1.152 6 P CA 0.418 63.549 63.100 0.051 0.000 0.812 6 P CB 0.015 31.717 31.700 0.003 0.000 0.792 7 V N -1.006 118.938 119.914 0.049 0.000 2.913 7 V HA -0.218 3.902 4.120 -0.000 0.000 0.260 7 V C 1.975 178.159 176.094 0.150 0.000 1.098 7 V CA 1.242 63.584 62.300 0.070 0.000 1.121 7 V CB -1.301 30.518 31.823 -0.006 0.000 0.714 7 V HN 0.032 nan 8.190 nan 0.000 0.487 8 Y N 0.769 121.074 120.300 0.010 0.000 2.384 8 Y HA -0.129 4.421 4.550 -0.000 0.000 0.289 8 Y C 2.309 178.340 175.900 0.219 0.000 1.152 8 Y CA 1.925 60.047 58.100 0.035 0.000 1.258 8 Y CB -0.028 38.444 38.460 0.019 0.000 0.979 8 Y HN 0.341 nan 8.280 nan 0.000 0.549 9 S N -0.223 115.579 115.700 0.170 0.000 2.572 9 S HA 0.092 4.562 4.470 -0.000 0.000 0.228 9 S C -0.417 174.258 174.600 0.126 0.000 0.963 9 S CA -0.464 57.783 58.200 0.078 0.000 0.939 9 S CB -0.472 62.794 63.200 0.109 0.000 0.804 9 S HN 0.306 nan 8.310 nan 0.000 0.480 10 F N 3.616 123.579 119.950 0.021 0.000 2.377 10 F HA 0.385 4.912 4.527 -0.000 0.000 0.360 10 F C -2.028 173.819 175.800 0.078 0.000 1.147 10 F CA -3.114 54.903 58.000 0.028 0.000 1.170 10 F CB 0.693 39.709 39.000 0.027 0.000 1.339 10 F HN -0.015 nan 8.300 nan 0.000 0.552 11 P HA -0.265 nan 4.420 nan 0.000 0.221 11 P C -1.318 175.829 177.300 -0.255 0.000 1.160 11 P CA 2.407 65.332 63.100 -0.292 0.000 0.933 11 P CB -0.917 30.621 31.700 -0.270 0.000 0.793 12 P HA -0.181 nan 4.420 nan 0.000 0.219 12 P C 1.467 178.691 177.300 -0.126 0.000 1.145 12 P CA 0.953 63.798 63.100 -0.425 0.000 0.813 12 P CB -0.444 30.821 31.700 -0.725 0.000 0.771 13 L N -2.194 119.019 121.223 -0.016 0.000 2.109 13 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 13 L C 1.992 179.114 176.870 0.420 0.000 1.086 13 L CA 1.652 56.628 54.840 0.227 0.000 0.760 13 L CB -1.076 41.080 42.059 0.161 0.000 0.910 13 L HN -0.004 nan 8.230 nan 0.000 0.437 14 Y N -0.998 119.433 120.300 0.220 0.000 2.509 14 Y HA -0.005 4.544 4.550 -0.000 0.000 0.293 14 Y C 0.856 176.832 175.900 0.128 0.000 1.133 14 Y CA 0.106 58.351 58.100 0.241 0.000 1.283 14 Y CB -0.349 38.184 38.460 0.122 0.000 1.001 14 Y HN 0.024 nan 8.280 nan 0.000 0.555 15 T N 1.989 116.657 114.554 0.189 0.000 2.817 15 T HA 0.186 4.536 4.350 -0.000 0.000 0.293 15 T C 0.102 174.761 174.700 -0.069 0.000 0.964 15 T CA -0.781 61.337 62.100 0.031 0.000 1.085 15 T CB 0.987 69.842 68.868 -0.021 0.000 0.921 15 T HN 0.167 nan 8.240 nan 0.000 0.502 16 R N 2.446 122.767 120.500 -0.298 0.000 2.643 16 R HA 0.087 4.427 4.340 -0.000 0.000 0.270 16 R C -0.291 175.755 176.300 -0.423 0.000 1.061 16 R CA -0.270 55.350 56.100 -0.799 0.000 1.107 16 R CB 0.400 30.085 30.300 -1.025 0.000 0.999 16 R HN 0.456 nan 8.270 nan 0.000 0.460 17 Q N 4.391 123.959 119.800 -0.386 0.000 2.290 17 Q HA 0.307 4.647 4.340 -0.000 0.000 0.259 17 Q C -2.231 173.672 176.000 -0.162 0.000 0.941 17 Q CA -2.125 53.570 55.803 -0.180 0.000 0.912 17 Q CB 1.900 30.596 28.738 -0.070 0.000 1.244 17 Q HN 0.535 nan 8.270 nan 0.000 0.441 18 P HA 0.148 nan 4.420 nan 0.000 0.277 18 P C -0.484 176.783 177.300 -0.054 0.000 1.354 18 P CA -0.007 63.041 63.100 -0.087 0.000 0.891 18 P CB 0.435 32.092 31.700 -0.072 0.000 1.058 19 N N 2.167 120.840 118.700 -0.044 0.000 6.971 19 N HA -0.099 4.641 4.740 -0.000 0.000 0.105 19 N C 0.570 176.075 175.510 -0.007 0.000 0.941 19 N CA -0.073 52.965 53.050 -0.020 0.000 1.212 19 N CB 0.172 38.652 38.487 -0.012 0.000 1.350 19 N HN 0.089 nan 8.380 nan 0.000 1.277 20 S N 3.147 118.846 115.700 -0.001 0.000 2.368 20 S HA -0.125 4.345 4.470 -0.000 0.000 0.226 20 S C 1.918 176.530 174.600 0.020 0.000 1.044 20 S CA 1.741 59.948 58.200 0.011 0.000 1.062 20 S CB -0.100 63.106 63.200 0.011 0.000 0.931 20 S HN 0.498 nan 8.310 nan 0.000 0.440 21 L N 0.318 121.552 121.223 0.017 0.000 1.944 21 L HA -0.161 4.178 4.340 -0.000 0.000 0.218 21 L C 2.832 179.720 176.870 0.030 0.000 1.075 21 L CA 2.044 56.898 54.840 0.022 0.000 0.767 21 L CB -1.562 40.507 42.059 0.017 0.000 0.890 21 L HN 0.339 nan 8.230 nan 0.000 0.434 22 T N -0.783 113.787 114.554 0.027 0.000 2.580 22 T HA -0.296 4.054 4.350 -0.000 0.000 0.265 22 T C 1.971 176.706 174.700 0.058 0.000 1.063 22 T CA 1.798 63.921 62.100 0.037 0.000 1.170 22 T CB -0.372 68.511 68.868 0.025 0.000 0.863 22 T HN 0.238 nan 8.240 nan 0.000 0.418 23 R N 0.717 121.245 120.500 0.046 0.000 2.140 23 R HA -0.239 4.101 4.340 -0.000 0.000 0.250 23 R C 2.540 178.922 176.300 0.137 0.000 1.150 23 R CA 1.999 58.152 56.100 0.088 0.000 0.966 23 R CB -0.201 30.120 30.300 0.036 0.000 0.869 23 R HN 0.123 nan 8.270 nan 0.000 0.445 24 R N 0.579 121.132 120.500 0.089 0.000 2.103 24 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 24 R C 2.143 178.493 176.300 0.082 0.000 1.142 24 R CA 2.016 58.164 56.100 0.080 0.000 0.960 24 R CB -0.355 29.977 30.300 0.054 0.000 0.858 24 R HN 0.358 nan 8.270 nan 0.000 0.439 25 Q N 0.131 119.978 119.800 0.078 0.000 2.033 25 Q HA -0.161 4.178 4.340 -0.000 0.000 0.196 25 Q C 2.057 178.114 176.000 0.095 0.000 0.970 25 Q CA 1.794 57.639 55.803 0.070 0.000 0.828 25 Q CB -0.562 28.210 28.738 0.057 0.000 0.895 25 Q HN 0.619 nan 8.270 nan 0.000 0.440 26 Q N 0.582 120.465 119.800 0.139 0.000 2.096 26 Q HA -0.202 4.138 4.340 -0.000 0.000 0.208 26 Q C 2.084 178.233 176.000 0.248 0.000 0.993 26 Q CA 1.692 57.620 55.803 0.209 0.000 0.862 26 Q CB -0.224 28.697 28.738 0.304 0.000 0.915 26 Q HN 0.374 nan 8.270 nan 0.000 0.416 27 I N 0.244 120.955 120.570 0.234 0.000 2.179 27 I HA -0.284 3.885 4.170 -0.000 0.000 0.242 27 I C 2.494 178.663 176.117 0.088 0.000 1.088 27 I CA 1.190 62.564 61.300 0.124 0.000 1.357 27 I CB -0.401 37.642 38.000 0.071 0.000 1.051 27 I HN 0.199 nan 8.210 nan 0.000 0.409 28 S N 0.373 116.117 115.700 0.072 0.000 2.359 28 S HA -0.231 4.239 4.470 -0.000 0.000 0.223 28 S C 2.064 176.684 174.600 0.034 0.000 1.039 28 S CA 2.196 60.425 58.200 0.048 0.000 1.042 28 S CB -0.539 62.685 63.200 0.040 0.000 0.915 28 S HN 0.473 nan 8.310 nan 0.000 0.439 29 T N 0.575 115.138 114.554 0.015 0.000 2.653 29 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 29 T C 1.348 175.982 174.700 -0.111 0.000 1.035 29 T CA 1.695 63.755 62.100 -0.066 0.000 1.154 29 T CB -0.443 68.354 68.868 -0.117 0.000 0.862 29 T HN 0.551 nan 8.240 nan 0.000 0.441 30 W N 1.151 122.410 121.300 -0.067 0.000 2.379 30 W HA 0.002 4.662 4.660 -0.000 0.000 0.307 30 W C 2.245 178.709 176.519 -0.092 0.000 1.200 30 W CA 0.236 57.518 57.345 -0.105 0.000 1.297 30 W CB -0.385 28.920 29.460 -0.258 0.000 1.140 30 W HN 0.146 nan 8.180 nan 0.000 0.507 31 I N 0.161 120.806 120.570 0.125 0.000 2.087 31 I HA -0.386 3.784 4.170 -0.000 0.000 0.240 31 I C 2.260 178.424 176.117 0.078 0.000 1.054 31 I CA 2.160 63.501 61.300 0.069 0.000 1.311 31 I CB -1.657 36.374 38.000 0.051 0.000 1.024 31 I HN 0.121 nan 8.210 nan 0.000 0.402 32 D N 1.340 121.768 120.400 0.048 0.000 2.116 32 D HA -0.207 4.433 4.640 -0.000 0.000 0.193 32 D C 2.276 178.585 176.300 0.015 0.000 0.998 32 D CA 1.517 55.532 54.000 0.026 0.000 0.836 32 D CB -0.071 40.727 40.800 -0.003 0.000 0.951 32 D HN 0.372 nan 8.370 nan 0.000 0.449 33 I N 0.779 121.343 120.570 -0.011 0.000 2.264 33 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 33 I C 2.392 178.534 176.117 0.043 0.000 1.111 33 I CA 0.389 61.675 61.300 -0.024 0.000 1.382 33 I CB -0.167 37.767 38.000 -0.111 0.000 1.060 33 I HN 0.101 nan 8.210 nan 0.000 0.418 34 I N 0.553 121.177 120.570 0.091 0.000 2.113 34 I HA -0.251 3.918 4.170 -0.000 0.000 0.238 34 I C 2.729 178.924 176.117 0.131 0.000 1.070 34 I CA 1.555 62.914 61.300 0.100 0.000 1.332 34 I CB -1.504 36.564 38.000 0.112 0.000 1.044 34 I HN 0.185 nan 8.210 nan 0.000 0.402 35 S N 0.643 116.423 115.700 0.134 0.000 2.359 35 S HA -0.251 4.219 4.470 -0.000 0.000 0.222 35 S C 1.908 176.492 174.600 -0.027 0.000 1.038 35 S CA 1.293 59.577 58.200 0.140 0.000 1.051 35 S CB -0.420 62.877 63.200 0.160 0.000 0.944 35 S HN 0.431 nan 8.310 nan 0.000 0.433 36 Q N -0.082 119.699 119.800 -0.033 0.000 2.152 36 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 36 Q C 1.885 177.786 176.000 -0.165 0.000 0.985 36 Q CA 1.627 57.362 55.803 -0.113 0.000 0.863 36 Q CB -0.569 28.125 28.738 -0.073 0.000 0.904 36 Q HN 0.756 nan 8.270 nan 0.000 0.422 37 Y N -0.006 120.174 120.300 -0.200 0.000 2.109 37 Y HA -0.253 4.297 4.550 -0.000 0.000 0.285 37 Y C 2.592 178.332 175.900 -0.266 0.000 1.131 37 Y CA 1.759 59.727 58.100 -0.220 0.000 1.121 37 Y CB -0.560 37.787 38.460 -0.188 0.000 0.987 37 Y HN 0.131 nan 8.280 nan 0.000 0.495 38 C N 1.185 120.493 119.300 0.014 0.000 2.413 38 C HA -0.202 4.258 4.460 -0.000 0.000 0.276 38 C C 2.699 177.292 174.990 -0.662 0.000 1.248 38 C CA 1.608 60.550 59.018 -0.126 0.000 1.742 38 C CB -1.228 26.593 27.740 0.134 0.000 2.017 38 C HN 0.616 nan 8.230 nan 0.000 0.481 39 K N 0.978 120.721 120.400 -1.095 0.000 2.001 39 K HA -0.242 4.078 4.320 -0.000 0.000 0.214 39 K C 2.141 178.108 176.600 -1.055 0.000 1.050 39 K CA 2.547 57.735 56.287 -1.831 0.000 0.934 39 K CB -0.516 31.256 32.500 -1.214 0.000 0.718 39 K HN 0.639 nan 8.250 nan 0.000 0.443 40 T N -1.171 112.986 114.554 -0.662 0.000 2.867 40 T HA -0.042 4.308 4.350 -0.000 0.000 0.268 40 T C 1.518 175.949 174.700 -0.449 0.000 1.057 40 T CA 1.004 62.817 62.100 -0.478 0.000 1.136 40 T CB -0.063 68.580 68.868 -0.375 0.000 0.874 40 T HN 0.217 nan 8.240 nan 0.000 0.466 41 K N 0.735 120.814 120.400 -0.535 0.000 2.458 41 K HA 0.131 4.451 4.320 -0.000 0.000 0.194 41 K C 0.050 176.459 176.600 -0.318 0.000 1.024 41 K CA -0.185 55.849 56.287 -0.422 0.000 1.108 41 K CB 0.180 32.363 32.500 -0.529 0.000 0.846 41 K HN 0.128 nan 8.250 nan 0.000 0.518 42 K N 0.936 121.092 120.400 -0.407 0.000 3.148 42 K HA -0.191 4.129 4.320 -0.000 0.000 0.267 42 K C -0.294 176.021 176.600 -0.475 0.000 0.996 42 K CA 0.723 56.793 56.287 -0.361 0.000 0.737 42 K CB -1.818 30.621 32.500 -0.101 0.000 1.308 42 K HN 0.338 nan 8.250 nan 0.000 0.470 43 I N -0.953 119.347 120.570 -0.450 0.000 2.577 43 I HA 0.191 4.361 4.170 -0.000 0.000 0.305 43 I C 1.120 177.036 176.117 -0.334 0.000 0.986 43 I CA -0.496 60.633 61.300 -0.285 0.000 1.189 43 I CB 0.922 38.926 38.000 0.007 0.000 1.355 43 I HN 0.187 nan 8.210 nan 0.000 0.476 44 W N 1.844 123.289 121.300 0.241 0.000 3.097 44 W HA 0.196 4.856 4.660 -0.000 0.000 0.245 44 W C -0.299 176.293 176.519 0.122 0.000 1.120 44 W CA -0.182 57.263 57.345 0.167 0.000 1.468 44 W CB 0.152 29.483 29.460 -0.215 0.000 0.851 44 W HN 0.180 nan 8.180 nan 0.000 0.692 45 Y N 1.269 121.804 120.300 0.392 0.000 2.387 45 Y HA 0.615 5.165 4.550 -0.000 0.000 0.336 45 Y C 0.341 176.383 175.900 0.237 0.000 1.067 45 Y CA -1.133 57.124 58.100 0.262 0.000 1.114 45 Y CB 1.019 39.570 38.460 0.151 0.000 1.208 45 Y HN -0.482 nan 8.280 nan 0.000 0.458 46 M N 2.545 122.400 119.600 0.426 0.000 2.267 46 M HA 0.265 4.745 4.480 -0.000 0.000 0.289 46 M C -0.596 175.867 176.300 0.272 0.000 1.043 46 M CA -0.682 54.825 55.300 0.344 0.000 0.928 46 M CB 2.313 35.186 32.600 0.455 0.000 1.613 46 M HN 0.749 nan 8.290 nan 0.000 0.450 47 S N 1.354 117.189 115.700 0.226 0.000 2.580 47 S HA 0.274 4.744 4.470 -0.000 0.000 0.274 47 S C 1.359 176.138 174.600 0.299 0.000 1.329 47 S CA -0.491 57.809 58.200 0.167 0.000 1.036 47 S CB 1.074 64.346 63.200 0.120 0.000 0.919 47 S HN 0.694 nan 8.310 nan 0.000 0.515 48 V N -0.485 119.568 119.914 0.232 0.000 2.439 48 V HA -0.219 3.901 4.120 -0.000 0.000 0.253 48 V C 1.696 178.135 176.094 0.574 0.000 1.074 48 V CA 2.207 64.743 62.300 0.395 0.000 1.076 48 V CB -1.322 30.639 31.823 0.231 0.000 0.664 48 V HN 0.994 nan 8.190 nan 0.000 0.461 49 D N 0.209 120.830 120.400 0.369 0.000 2.349 49 D HA 0.264 4.904 4.640 -0.000 0.000 0.224 49 D C 1.634 178.192 176.300 0.429 0.000 1.029 49 D CA 0.866 55.060 54.000 0.323 0.000 0.879 49 D CB 0.150 41.065 40.800 0.191 0.000 0.906 49 D HN 0.996 nan 8.370 nan 0.000 0.528 50 G N -0.674 108.425 108.800 0.498 0.000 2.201 50 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.212 50 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.212 50 G C 0.418 175.364 174.900 0.076 0.000 0.994 50 G CA 0.080 45.342 45.100 0.270 0.000 0.644 50 G HN 0.435 nan 8.290 nan 0.000 0.508 51 T N 1.436 116.074 114.554 0.140 0.000 2.940 51 T HA 0.436 4.786 4.350 -0.000 0.000 0.309 51 T C 0.751 175.512 174.700 0.103 0.000 1.056 51 T CA 0.584 62.740 62.100 0.095 0.000 1.137 51 T CB 1.880 70.805 68.868 0.096 0.000 0.976 51 T HN 1.465 nan 8.240 nan 0.000 0.547 52 V N 2.607 122.573 119.914 0.087 0.000 2.427 52 V HA 0.611 4.731 4.120 -0.000 0.000 0.286 52 V C -0.280 175.899 176.094 0.141 0.000 1.034 52 V CA -1.065 61.314 62.300 0.132 0.000 0.893 52 V CB 0.760 32.667 31.823 0.140 0.000 0.982 52 V HN 0.629 nan 8.190 nan 0.000 0.452 53 I N 3.911 124.592 120.570 0.186 0.000 2.428 53 I HA 0.511 4.681 4.170 -0.000 0.000 0.296 53 I C -0.186 176.052 176.117 0.201 0.000 0.985 53 I CA -0.511 60.890 61.300 0.169 0.000 1.260 53 I CB 1.196 39.293 38.000 0.162 0.000 1.389 53 I HN 0.667 nan 8.210 nan 0.000 0.484 54 N N 5.320 124.112 118.700 0.153 0.000 2.476 54 N HA 0.132 4.872 4.740 -0.000 0.000 0.257 54 N C -0.256 175.344 175.510 0.150 0.000 0.970 54 N CA -0.432 52.707 53.050 0.147 0.000 0.938 54 N CB 1.598 40.147 38.487 0.103 0.000 1.144 54 N HN 0.602 nan 8.380 nan 0.000 0.500 74 N N 3.126 121.844 118.700 0.029 0.000 2.352 74 N HA 0.237 4.976 4.740 -0.000 0.000 0.291 74 N C -0.289 175.197 175.510 -0.040 0.000 1.040 74 N CA -0.494 52.557 53.050 0.002 0.000 0.864 74 N CB 1.903 40.426 38.487 0.060 0.000 1.440 74 N HN 0.359 nan 8.380 nan 0.000 0.483 75 L N 3.767 124.857 121.223 -0.222 0.000 2.492 75 L HA 0.328 4.668 4.340 -0.000 0.000 0.223 75 L C 0.626 177.441 176.870 -0.092 0.000 1.132 75 L CA 1.252 55.913 54.840 -0.299 0.000 0.850 75 L CB -0.302 41.355 42.059 -0.671 0.000 0.966 75 L HN 0.593 nan 8.230 nan 0.000 0.454 76 F N -1.779 118.208 119.950 0.062 0.000 2.678 76 F HA 0.245 4.772 4.527 -0.000 0.000 0.305 76 F C 0.908 176.757 175.800 0.081 0.000 1.090 76 F CA -0.483 57.466 58.000 -0.086 0.000 1.272 76 F CB 0.315 39.146 39.000 -0.283 0.000 1.060 76 F HN 0.007 nan 8.300 nan 0.000 0.576 77 N N 1.624 120.498 118.700 0.289 0.000 2.564 77 N HA 0.023 4.763 4.740 -0.000 0.000 0.248 77 N C -1.429 174.219 175.510 0.230 0.000 0.986 77 N CA -0.010 53.179 53.050 0.231 0.000 0.921 77 N CB 0.418 38.995 38.487 0.150 0.000 1.136 77 N HN -0.053 nan 8.380 nan 0.000 0.509 78 N N 3.319 122.147 118.700 0.214 0.000 2.439 78 N HA 0.049 4.789 4.740 -0.000 0.000 0.243 78 N C 0.818 176.338 175.510 0.017 0.000 1.088 78 N CA -0.064 53.044 53.050 0.097 0.000 0.940 78 N CB 0.737 39.122 38.487 -0.171 0.000 1.180 78 N HN 0.458 nan 8.380 nan 0.000 0.505 79 E N 2.666 122.907 120.200 0.069 0.000 2.031 79 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 79 E C 0.615 177.223 176.600 0.013 0.000 0.994 79 E CA 1.408 57.832 56.400 0.040 0.000 0.800 79 E CB -0.037 29.698 29.700 0.059 0.000 0.752 79 E HN 0.619 nan 8.360 nan 0.000 0.447 80 D N 0.602 121.021 120.400 0.033 0.000 2.158 80 D HA -0.142 4.497 4.640 -0.000 0.000 0.197 80 D C 1.733 178.017 176.300 -0.028 0.000 0.995 80 D CA 0.765 54.776 54.000 0.019 0.000 0.846 80 D CB -0.084 40.748 40.800 0.055 0.000 0.941 80 D HN 0.160 nan 8.370 nan 0.000 0.456 81 I N 0.032 120.550 120.570 -0.086 0.000 3.603 81 I HA -0.002 4.168 4.170 -0.000 0.000 0.297 81 I C 0.205 176.218 176.117 -0.173 0.000 1.269 81 I CA 0.385 61.587 61.300 -0.163 0.000 1.361 81 I CB -0.699 37.106 38.000 -0.324 0.000 1.063 81 I HN 0.097 nan 8.210 nan 0.000 0.448 82 Q N 1.668 121.392 119.800 -0.127 0.000 2.459 82 Q HA -0.205 4.135 4.340 -0.000 0.000 0.322 82 Q C -0.456 175.460 176.000 -0.140 0.000 1.427 82 Q CA 0.505 56.251 55.803 -0.096 0.000 0.861 82 Q CB -0.731 27.967 28.738 -0.066 0.000 1.137 82 Q HN 0.326 nan 8.270 nan 0.000 0.394 83 R N -0.215 120.164 120.500 -0.202 0.000 2.707 83 R HA 0.678 5.018 4.340 -0.000 0.000 0.272 83 R C -0.983 175.296 176.300 -0.035 0.000 1.011 83 R CA -0.735 55.235 56.100 -0.218 0.000 0.893 83 R CB 2.366 32.344 30.300 -0.536 0.000 1.233 83 R HN 0.085 nan 8.270 nan 0.000 0.464 84 S N 0.177 115.960 115.700 0.140 0.000 2.546 84 S HA 0.349 4.819 4.470 -0.000 0.000 0.272 84 S C -0.768 173.944 174.600 0.187 0.000 1.140 84 S CA -0.658 57.686 58.200 0.240 0.000 0.920 84 S CB 2.430 65.705 63.200 0.124 0.000 1.083 84 S HN 0.244 nan 8.310 nan 0.000 0.476 85 V N 3.644 123.607 119.914 0.081 0.000 2.572 85 V HA 0.244 4.364 4.120 -0.000 0.000 0.291 85 V C 0.897 176.917 176.094 -0.123 0.000 1.039 85 V CA -0.413 61.808 62.300 -0.131 0.000 1.055 85 V CB 0.945 32.377 31.823 -0.652 0.000 0.969 85 V HN 1.009 nan 8.190 nan 0.000 0.482 86 S N 3.601 119.272 115.700 -0.048 0.000 2.560 86 S HA 0.014 4.484 4.470 -0.000 0.000 0.284 86 S C 0.927 175.476 174.600 -0.085 0.000 1.327 86 S CA -0.062 58.115 58.200 -0.039 0.000 1.055 86 S CB 1.062 64.253 63.200 -0.015 0.000 0.868 86 S HN 0.726 nan 8.310 nan 0.000 0.506 87 Q N 2.632 122.398 119.800 -0.057 0.000 2.152 87 Q HA -0.109 4.231 4.340 -0.000 0.000 0.206 87 Q C 1.740 177.712 176.000 -0.047 0.000 0.985 87 Q CA 2.131 57.901 55.803 -0.055 0.000 0.863 87 Q CB -1.038 27.702 28.738 0.004 0.000 0.904 87 Q HN 0.719 nan 8.270 nan 0.000 0.422 88 V N 0.410 120.316 119.914 -0.013 0.000 2.252 88 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 88 V C 2.058 178.178 176.094 0.043 0.000 1.056 88 V CA 2.312 64.619 62.300 0.012 0.000 1.022 88 V CB -0.851 30.976 31.823 0.005 0.000 0.641 88 V HN 0.497 nan 8.190 nan 0.000 0.445 89 F N 0.058 119.887 119.950 -0.202 0.000 2.051 89 F HA -0.206 4.321 4.527 -0.000 0.000 0.296 89 F C 2.401 177.960 175.800 -0.401 0.000 1.122 89 F CA 1.764 59.599 58.000 -0.276 0.000 1.201 89 F CB -0.065 38.740 39.000 -0.325 0.000 0.978 89 F HN 0.049 nan 8.300 nan 0.000 0.472 90 I N 0.673 120.910 120.570 -0.555 0.000 2.147 90 I HA -0.448 3.722 4.170 -0.000 0.000 0.245 90 I C 1.918 177.704 176.117 -0.552 0.000 1.059 90 I CA 1.768 62.521 61.300 -0.912 0.000 1.320 90 I CB -0.720 36.830 38.000 -0.750 0.000 1.021 90 I HN 0.258 nan 8.210 nan 0.000 0.415 91 D N 0.575 120.876 120.400 -0.165 0.000 2.117 91 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 91 D C 2.085 178.388 176.300 0.005 0.000 0.987 91 D CA 1.306 55.338 54.000 0.053 0.000 0.829 91 D CB -0.272 40.579 40.800 0.086 0.000 0.961 91 D HN 0.506 nan 8.370 nan 0.000 0.460 92 E N 0.300 120.470 120.200 -0.051 0.000 2.077 92 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 92 E C 2.272 178.799 176.600 -0.121 0.000 0.989 92 E CA 0.431 56.824 56.400 -0.011 0.000 0.800 92 E CB 0.081 29.851 29.700 0.116 0.000 0.746 92 E HN 0.228 nan 8.360 nan 0.000 0.452 93 I N 0.058 120.393 120.570 -0.391 0.000 2.127 93 I HA -0.276 3.894 4.170 -0.000 0.000 0.241 93 I C 2.130 178.058 176.117 -0.315 0.000 1.075 93 I CA 1.555 62.541 61.300 -0.522 0.000 1.334 93 I CB -1.470 35.936 38.000 -0.989 0.000 1.040 93 I HN 0.315 nan 8.210 nan 0.000 0.405 94 W N 1.796 122.954 121.300 -0.237 0.000 2.332 94 W HA -0.274 4.386 4.660 -0.000 0.000 0.321 94 W C 3.155 179.613 176.519 -0.102 0.000 1.219 94 W CA 1.626 58.815 57.345 -0.261 0.000 1.277 94 W CB -0.674 28.587 29.460 -0.332 0.000 1.161 94 W HN 0.212 nan 8.180 nan 0.000 0.476 95 S N 0.307 116.143 115.700 0.227 0.000 2.359 95 S HA -0.397 4.073 4.470 -0.000 0.000 0.223 95 S C 1.755 176.425 174.600 0.118 0.000 1.039 95 S CA 1.704 60.003 58.200 0.165 0.000 1.042 95 S CB -1.130 62.142 63.200 0.121 0.000 0.915 95 S HN 0.298 nan 8.310 nan 0.000 0.439 96 Q N 1.465 121.308 119.800 0.073 0.000 2.045 96 Q HA -0.112 4.228 4.340 -0.000 0.000 0.206 96 Q C 2.207 178.248 176.000 0.069 0.000 0.991 96 Q CA 2.280 58.115 55.803 0.053 0.000 0.851 96 Q CB -0.670 28.079 28.738 0.019 0.000 0.911 96 Q HN 0.737 nan 8.270 nan 0.000 0.418 97 M N -0.856 118.791 119.600 0.078 0.000 2.213 97 M HA -0.155 4.324 4.480 -0.000 0.000 0.263 97 M C 1.368 177.752 176.300 0.141 0.000 1.062 97 M CA 1.962 57.330 55.300 0.113 0.000 1.105 97 M CB -0.065 32.626 32.600 0.153 0.000 1.385 97 M HN 0.293 nan 8.290 nan 0.000 0.417 98 T N -0.070 114.581 114.554 0.162 0.000 2.812 98 T HA -0.136 4.214 4.350 -0.000 0.000 0.264 98 T C 1.697 176.462 174.700 0.109 0.000 1.042 98 T CA 1.371 63.566 62.100 0.159 0.000 1.140 98 T CB -0.260 68.724 68.868 0.194 0.000 0.870 98 T HN 0.432 nan 8.240 nan 0.000 0.445 99 K N 1.321 121.779 120.400 0.095 0.000 2.063 99 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 99 K C 1.997 178.635 176.600 0.063 0.000 1.048 99 K CA 1.506 57.836 56.287 0.072 0.000 0.928 99 K CB -0.071 32.467 32.500 0.063 0.000 0.713 99 K HN 0.407 nan 8.250 nan 0.000 0.442 100 E N -1.128 119.113 120.200 0.067 0.000 2.478 100 E HA -0.030 4.320 4.350 -0.000 0.000 0.198 100 E C 0.852 177.488 176.600 0.059 0.000 1.046 100 E CA 0.456 56.892 56.400 0.059 0.000 0.870 100 E CB 0.138 29.874 29.700 0.060 0.000 0.818 100 E HN 0.649 nan 8.360 nan 0.000 0.527 101 G N 1.778 110.618 108.800 0.068 0.000 2.162 101 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 101 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 101 G C 0.964 175.900 174.900 0.060 0.000 0.976 101 G CA 0.540 45.674 45.100 0.057 0.000 0.655 101 G HN 0.118 nan 8.290 nan 0.000 0.533 102 K N -0.386 120.067 120.400 0.088 0.000 2.366 102 K HA 0.179 4.498 4.320 -0.000 0.000 0.198 102 K C 1.477 178.159 176.600 0.137 0.000 1.044 102 K CA 1.277 57.630 56.287 0.110 0.000 0.973 102 K CB -0.281 32.294 32.500 0.126 0.000 0.767 102 K HN 1.053 nan 8.250 nan 0.000 0.475 103 C N -1.528 117.862 119.300 0.150 0.000 3.236 103 C HA 0.787 5.247 4.460 -0.000 0.000 0.312 103 C C -1.198 173.892 174.990 0.166 0.000 1.374 103 C CA -1.637 57.497 59.018 0.192 0.000 1.455 103 C CB 0.610 28.532 27.740 0.305 0.000 1.834 103 C HN 0.163 nan 8.230 nan 0.000 0.460 104 L N 1.608 122.949 121.223 0.197 0.000 2.406 104 L HA 0.707 5.047 4.340 -0.000 0.000 0.272 104 L C -2.830 174.092 176.870 0.086 0.000 0.980 104 L CA -2.015 52.892 54.840 0.112 0.000 0.831 104 L CB 1.774 43.843 42.059 0.016 0.000 1.253 104 L HN 0.572 nan 8.230 nan 0.000 0.406 105 P HA 0.345 nan 4.420 nan 0.000 0.276 105 P C -1.068 176.075 177.300 -0.261 0.000 1.253 105 P CA 0.119 63.030 63.100 -0.316 0.000 0.766 105 P CB 0.355 31.965 31.700 -0.150 0.000 0.845 106 I N 0.082 120.459 120.570 -0.322 0.000 2.828 106 I HA 0.597 4.767 4.170 -0.000 0.000 0.302 106 I C -0.262 175.736 176.117 -0.198 0.000 1.101 106 I CA -1.183 60.006 61.300 -0.185 0.000 1.031 106 I CB 2.628 40.579 38.000 -0.081 0.000 1.231 106 I HN 0.151 nan 8.210 nan 0.000 0.427 107 D N 3.035 123.358 120.400 -0.128 0.000 2.350 107 D HA 0.031 4.671 4.640 -0.000 0.000 0.272 107 D C 0.810 177.042 176.300 -0.112 0.000 1.204 107 D CA 0.064 53.991 54.000 -0.122 0.000 1.124 107 D CB -0.298 40.451 40.800 -0.085 0.000 1.189 107 D HN 0.740 nan 8.370 nan 0.000 0.556 108 Q N -0.337 119.409 119.800 -0.089 0.000 2.452 108 Q HA 0.153 4.493 4.340 -0.000 0.000 0.214 108 Q C -0.052 175.904 176.000 -0.075 0.000 0.966 108 Q CA 0.656 56.405 55.803 -0.090 0.000 0.964 108 Q CB -0.394 28.302 28.738 -0.070 0.000 0.992 108 Q HN 0.455 nan 8.270 nan 0.000 0.517 109 S N -2.275 113.392 115.700 -0.055 0.000 7.068 109 S HA 0.168 4.638 4.470 -0.000 0.000 0.060 109 S C 0.652 175.285 174.600 0.054 0.000 1.412 109 S CA -0.261 57.931 58.200 -0.013 0.000 1.149 109 S CB -0.795 62.391 63.200 -0.023 0.000 1.418 109 S HN 0.412 nan 8.310 nan 0.000 0.543 110 G N 1.593 110.434 108.800 0.069 0.000 2.531 110 G HA2 0.586 4.546 3.960 -0.000 0.000 0.313 110 G HA3 0.586 4.546 3.960 -0.000 0.000 0.313 110 G C -0.591 174.347 174.900 0.064 0.000 1.238 110 G CA -0.956 44.251 45.100 0.179 0.000 0.994 110 G HN 0.543 nan 8.290 nan 0.000 0.493 111 R N 0.799 121.332 120.500 0.055 0.000 2.770 111 R HA 0.014 4.354 4.340 -0.000 0.000 0.361 111 R C -0.692 175.594 176.300 -0.024 0.000 0.860 111 R CA 0.541 56.595 56.100 -0.077 0.000 1.071 111 R CB -0.190 30.070 30.300 -0.067 0.000 0.907 111 R HN 0.278 nan 8.270 nan 0.000 0.403 112 R N 2.093 122.552 120.500 -0.067 0.000 2.508 112 R HA 0.204 4.544 4.340 -0.000 0.000 0.283 112 R C -1.000 175.246 176.300 -0.089 0.000 1.120 112 R CA -0.581 55.485 56.100 -0.056 0.000 0.958 112 R CB 2.044 32.316 30.300 -0.046 0.000 1.215 112 R HN 0.790 nan 8.270 nan 0.000 0.427 117 T N 0.869 115.399 114.554 -0.040 0.000 3.245 117 T HA -0.144 4.206 4.350 -0.000 0.000 0.434 117 T C 0.186 174.835 174.700 -0.085 0.000 0.770 117 T CA 1.045 63.115 62.100 -0.050 0.000 2.278 117 T CB -1.503 67.340 68.868 -0.042 0.000 1.692 117 T HN 1.353 nan 8.240 nan 0.000 0.677 118 T N 0.844 115.329 114.554 -0.116 0.000 2.761 118 T HA 0.458 4.808 4.350 -0.000 0.000 0.296 118 T C 1.285 175.851 174.700 -0.224 0.000 0.934 118 T CA 0.536 62.510 62.100 -0.210 0.000 1.091 118 T CB 1.447 70.138 68.868 -0.296 0.000 0.896 118 T HN 0.539 nan 8.240 nan 0.000 0.515 119 T N 4.107 118.527 114.554 -0.222 0.000 3.039 119 T HA 0.212 4.562 4.350 -0.000 0.000 0.250 119 T C 0.793 175.367 174.700 -0.210 0.000 1.052 119 T CA 0.209 62.205 62.100 -0.173 0.000 1.125 119 T CB -0.048 68.740 68.868 -0.134 0.000 0.908 119 T HN 0.842 nan 8.240 nan 0.000 0.473 120 R N -1.026 119.282 120.500 -0.319 0.000 2.810 120 R HA 0.454 4.793 4.340 -0.000 0.000 0.266 120 R C -1.841 174.172 176.300 -0.478 0.000 1.061 120 R CA -0.831 55.106 56.100 -0.271 0.000 0.943 120 R CB 0.763 30.986 30.300 -0.129 0.000 1.237 120 R HN 0.154 nan 8.270 nan 0.000 0.459 121 Y N 0.073 120.309 120.300 -0.106 0.000 2.485 121 Y HA 0.444 4.994 4.550 -0.000 0.000 0.345 121 Y C -0.652 175.395 175.900 0.245 0.000 0.998 121 Y CA -0.998 57.058 58.100 -0.073 0.000 1.059 121 Y CB 2.318 40.498 38.460 -0.467 0.000 1.234 121 Y HN 0.504 nan 8.280 nan 0.000 0.461 122 F N 5.164 125.225 119.950 0.186 0.000 2.371 122 F HA 0.452 4.979 4.527 -0.000 0.000 0.363 122 F C -0.704 175.219 175.800 0.204 0.000 1.122 122 F CA -1.109 56.957 58.000 0.111 0.000 1.129 122 F CB 0.350 39.332 39.000 -0.029 0.000 1.173 122 F HN 0.292 nan 8.300 nan 0.000 0.489 123 I N 7.172 128.061 120.570 0.532 0.000 2.452 123 I HA 0.026 4.196 4.170 -0.000 0.000 0.287 123 I C -0.263 175.939 176.117 0.142 0.000 1.079 123 I CA -0.443 61.090 61.300 0.388 0.000 1.387 123 I CB 0.929 39.245 38.000 0.527 0.000 1.404 123 I HN 0.514 nan 8.210 nan 0.000 0.522 124 L N 8.150 129.393 121.223 0.033 0.000 2.407 124 L HA 0.223 4.563 4.340 -0.000 0.000 0.261 124 L C 0.828 177.760 176.870 0.103 0.000 1.108 124 L CA -0.142 54.641 54.840 -0.096 0.000 0.995 124 L CB -0.054 41.915 42.059 -0.150 0.000 1.349 124 L HN 0.596 nan 8.230 nan 0.000 0.423 125 W N 0.838 122.242 121.300 0.173 0.000 2.800 125 W HA 0.154 4.814 4.660 -0.000 0.000 0.249 125 W C 0.494 177.019 176.519 0.011 0.000 1.294 125 W CA -0.486 56.912 57.345 0.089 0.000 1.402 125 W CB -0.256 29.251 29.460 0.080 0.000 1.126 125 W HN 0.365 nan 8.180 nan 0.000 0.652 126 K N 1.454 121.798 120.400 -0.092 0.000 2.471 126 K HA 0.290 4.610 4.320 -0.000 0.000 0.252 126 K C 0.100 176.516 176.600 -0.308 0.000 0.938 126 K CA -0.454 55.579 56.287 -0.424 0.000 0.796 126 K CB 2.154 33.862 32.500 -1.320 0.000 1.161 126 K HN -0.195 nan 8.250 nan 0.000 0.425 127 S N 3.174 118.763 115.700 -0.184 0.000 2.549 127 S HA -0.014 4.456 4.470 -0.000 0.000 0.278 127 S C 1.383 176.006 174.600 0.039 0.000 1.344 127 S CA -0.078 58.086 58.200 -0.060 0.000 1.025 127 S CB 0.294 63.468 63.200 -0.045 0.000 0.851 127 S HN 0.649 nan 8.310 nan 0.000 0.530 128 L N 1.744 123.017 121.223 0.084 0.000 2.027 128 L HA -0.066 4.274 4.340 -0.000 0.000 0.206 128 L C 2.227 179.172 176.870 0.126 0.000 1.074 128 L CA 1.430 56.364 54.840 0.157 0.000 0.745 128 L CB -0.689 41.419 42.059 0.081 0.000 0.898 128 L HN 0.643 nan 8.230 nan 0.000 0.433 129 D N -0.621 119.812 120.400 0.055 0.000 2.123 129 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 129 D C 2.345 178.666 176.300 0.034 0.000 0.992 129 D CA 1.552 55.573 54.000 0.035 0.000 0.833 129 D CB -0.125 40.684 40.800 0.015 0.000 0.954 129 D HN 0.117 nan 8.370 nan 0.000 0.455 130 S N -0.869 114.825 115.700 -0.010 0.000 2.359 130 S HA -0.178 4.292 4.470 -0.000 0.000 0.224 130 S C 1.938 176.508 174.600 -0.050 0.000 1.035 130 S CA 1.319 59.472 58.200 -0.078 0.000 1.018 130 S CB -0.492 62.588 63.200 -0.201 0.000 0.876 130 S HN 0.405 nan 8.310 nan 0.000 0.448 131 W N 1.579 122.880 121.300 0.001 0.000 2.355 131 W HA -0.042 4.618 4.660 -0.000 0.000 0.309 131 W C 2.826 179.340 176.519 -0.009 0.000 1.206 131 W CA 0.801 58.153 57.345 0.012 0.000 1.284 131 W CB -0.732 28.703 29.460 -0.041 0.000 1.145 131 W HN 0.411 nan 8.180 nan 0.000 0.502 132 A N 0.195 123.137 122.820 0.203 0.000 1.884 132 A HA -0.314 4.006 4.320 -0.000 0.000 0.219 132 A C 1.999 179.638 177.584 0.092 0.000 1.197 132 A CA 2.814 54.901 52.037 0.083 0.000 0.637 132 A CB -1.341 17.682 19.000 0.038 0.000 0.827 132 A HN 0.243 nan 8.150 nan 0.000 0.450 133 S N -0.562 115.197 115.700 0.099 0.000 2.351 133 S HA -0.179 4.291 4.470 -0.000 0.000 0.220 133 S C 1.891 176.606 174.600 0.193 0.000 1.035 133 S CA 1.503 59.771 58.200 0.114 0.000 1.031 133 S CB -0.640 62.610 63.200 0.084 0.000 0.928 133 S HN 0.552 nan 8.310 nan 0.000 0.433 134 L N 1.921 123.286 121.223 0.236 0.000 2.089 134 L HA -0.115 4.225 4.340 -0.000 0.000 0.213 134 L C 1.849 179.016 176.870 0.495 0.000 1.079 134 L CA 1.599 56.675 54.840 0.393 0.000 0.758 134 L CB -0.637 41.694 42.059 0.454 0.000 0.891 134 L HN 0.343 nan 8.230 nan 0.000 0.433 135 I N -1.594 119.149 120.570 0.289 0.000 2.162 135 I HA -0.238 3.932 4.170 -0.000 0.000 0.238 135 I C 2.367 178.720 176.117 0.393 0.000 1.076 135 I CA 1.070 62.414 61.300 0.073 0.000 1.353 135 I CB -0.580 37.216 38.000 -0.338 0.000 1.063 135 I HN 0.331 nan 8.210 nan 0.000 0.408 136 L N 0.904 122.292 121.223 0.274 0.000 2.021 136 L HA -0.305 4.035 4.340 -0.000 0.000 0.215 136 L C 2.514 179.598 176.870 0.356 0.000 1.074 136 L CA 1.971 56.966 54.840 0.258 0.000 0.760 136 L CB -1.032 41.087 42.059 0.101 0.000 0.889 136 L HN 0.301 nan 8.230 nan 0.000 0.433 137 Q N -0.975 119.021 119.800 0.325 0.000 1.967 137 Q HA -0.327 4.013 4.340 -0.000 0.000 0.210 137 Q C 2.121 178.345 176.000 0.372 0.000 1.005 137 Q CA 2.975 58.974 55.803 0.326 0.000 0.862 137 Q CB -0.943 28.017 28.738 0.370 0.000 0.939 137 Q HN 0.750 nan 8.270 nan 0.000 0.417 138 W N 0.431 121.834 121.300 0.171 0.000 2.277 138 W HA -0.326 4.334 4.660 -0.000 0.000 0.327 138 W C 1.960 178.438 176.519 -0.068 0.000 1.284 138 W CA 2.565 59.841 57.345 -0.116 0.000 1.277 138 W CB -0.993 28.174 29.460 -0.489 0.000 1.141 138 W HN 0.227 nan 8.180 nan 0.000 0.482 139 F N 0.822 120.876 119.950 0.173 0.000 2.087 139 F HA -0.303 4.224 4.527 -0.000 0.000 0.299 139 F C 2.483 178.175 175.800 -0.180 0.000 1.100 139 F CA 2.600 60.554 58.000 -0.077 0.000 1.226 139 F CB -0.980 38.096 39.000 0.125 0.000 0.983 139 F HN 0.040 nan 8.300 nan 0.000 0.479 140 E N -0.493 119.793 120.200 0.143 0.000 2.046 140 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 140 E C 1.281 177.879 176.600 -0.003 0.000 0.982 140 E CA 1.283 57.722 56.400 0.064 0.000 0.800 140 E CB -0.318 29.439 29.700 0.094 0.000 0.756 140 E HN 0.307 nan 8.360 nan 0.000 0.449 141 D N -0.064 120.350 120.400 0.023 0.000 2.379 141 D HA -0.000 4.640 4.640 -0.000 0.000 0.243 141 D C 0.168 176.411 176.300 -0.096 0.000 1.088 141 D CA 0.490 54.511 54.000 0.035 0.000 0.925 141 D CB 0.173 41.093 40.800 0.200 0.000 0.888 141 D HN -0.080 nan 8.370 nan 0.000 0.529 142 S N -1.990 113.549 115.700 -0.269 0.000 2.993 142 S HA 0.328 4.798 4.470 -0.000 0.000 0.257 142 S C 1.572 175.997 174.600 -0.290 0.000 0.997 142 S CA -0.101 57.861 58.200 -0.397 0.000 1.191 142 S CB 1.211 63.846 63.200 -0.942 0.000 1.143 142 S HN 0.285 nan 8.310 nan 0.000 0.655 143 G N 3.059 111.760 108.800 -0.164 0.000 2.413 143 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.259 143 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.259 143 G C 0.769 175.626 174.900 -0.070 0.000 1.003 143 G CA 1.232 46.279 45.100 -0.088 0.000 0.629 143 G HN 0.546 nan 8.290 nan 0.000 0.548 144 K N 0.033 120.348 120.400 -0.141 0.000 2.640 144 K HA 0.097 4.416 4.320 -0.000 0.000 0.193 144 K C 1.867 178.550 176.600 0.139 0.000 1.036 144 K CA 0.537 56.795 56.287 -0.049 0.000 0.962 144 K CB -0.166 32.217 32.500 -0.194 0.000 0.791 144 K HN 0.408 nan 8.250 nan 0.000 0.491 145 L N 1.066 122.357 121.223 0.114 0.000 2.841 145 L HA -0.161 4.179 4.340 -0.000 0.000 0.249 145 L C 0.812 177.724 176.870 0.070 0.000 1.177 145 L CA 1.389 56.307 54.840 0.129 0.000 0.864 145 L CB -0.745 41.354 42.059 0.068 0.000 1.026 145 L HN 0.187 nan 8.230 nan 0.000 0.457 146 N N -2.926 115.820 118.700 0.078 0.000 2.104 146 N HA 0.067 4.807 4.740 -0.000 0.000 0.227 146 N C 0.529 176.073 175.510 0.057 0.000 1.321 146 N CA -0.087 52.989 53.050 0.043 0.000 0.877 146 N CB 0.411 38.914 38.487 0.025 0.000 1.117 146 N HN 0.393 nan 8.380 nan 0.000 0.486 147 Q N -0.335 119.521 119.800 0.095 0.000 2.527 147 Q HA 0.348 4.687 4.340 -0.000 0.000 0.189 147 Q C -0.637 175.439 176.000 0.127 0.000 1.116 147 Q CA -0.205 55.658 55.803 0.099 0.000 1.169 147 Q CB 1.077 29.875 28.738 0.101 0.000 1.211 147 Q HN -0.100 nan 8.270 nan 0.000 0.649 148 V N 1.621 121.605 119.914 0.117 0.000 2.325 148 V HA 0.372 4.492 4.120 -0.000 0.000 0.280 148 V C -0.709 175.469 176.094 0.139 0.000 1.016 148 V CA -0.355 62.014 62.300 0.116 0.000 0.818 148 V CB 0.838 32.701 31.823 0.067 0.000 1.019 148 V HN 0.515 nan 8.190 nan 0.000 0.434 149 I N 4.316 125.010 120.570 0.207 0.000 2.562 149 I HA 0.656 4.826 4.170 -0.000 0.000 0.301 149 I C 0.792 176.996 176.117 0.145 0.000 1.003 149 I CA -0.139 61.271 61.300 0.183 0.000 1.127 149 I CB 2.449 40.586 38.000 0.228 0.000 1.304 149 I HN 0.715 nan 8.210 nan 0.000 0.446 150 T N 4.361 118.978 114.554 0.104 0.000 2.828 150 T HA 0.294 4.644 4.350 -0.000 0.000 0.290 150 T C 1.261 175.998 174.700 0.061 0.000 1.019 150 T CA -0.703 61.446 62.100 0.082 0.000 1.031 150 T CB 1.132 70.052 68.868 0.088 0.000 1.001 150 T HN 0.611 nan 8.240 nan 0.000 0.531 151 L N -0.383 120.862 121.223 0.036 0.000 2.156 151 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 151 L C 2.468 179.316 176.870 -0.036 0.000 1.095 151 L CA 1.054 55.875 54.840 -0.030 0.000 0.770 151 L CB -0.800 41.231 42.059 -0.047 0.000 0.914 151 L HN 0.720 nan 8.230 nan 0.000 0.439 152 Y N 1.401 121.659 120.300 -0.070 0.000 2.114 152 Y HA -0.302 4.248 4.550 -0.000 0.000 0.284 152 Y C 2.614 178.482 175.900 -0.054 0.000 1.143 152 Y CA 1.992 60.054 58.100 -0.064 0.000 1.135 152 Y CB -0.174 38.261 38.460 -0.041 0.000 0.980 152 Y HN 0.168 nan 8.280 nan 0.000 0.499 153 E N -0.492 119.847 120.200 0.232 0.000 2.268 153 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 153 E C 1.885 178.449 176.600 -0.061 0.000 0.995 153 E CA 0.648 57.128 56.400 0.133 0.000 0.836 153 E CB -0.218 29.575 29.700 0.156 0.000 0.763 153 E HN 0.438 nan 8.360 nan 0.000 0.491 154 L N 0.466 121.609 121.223 -0.133 0.000 2.362 154 L HA -0.042 4.298 4.340 -0.000 0.000 0.219 154 L C 0.976 177.739 176.870 -0.179 0.000 1.134 154 L CA 0.812 55.490 54.840 -0.271 0.000 0.807 154 L CB -0.129 41.764 42.059 -0.277 0.000 0.927 154 L HN 0.064 nan 8.230 nan 0.000 0.447 159 E N -0.313 119.953 120.200 0.110 0.000 2.208 159 E HA -0.013 4.336 4.350 -0.000 0.000 0.193 159 E C 1.697 178.343 176.600 0.076 0.000 0.988 159 E CA 1.276 57.717 56.400 0.069 0.000 0.828 159 E CB -0.297 29.448 29.700 0.075 0.000 0.763 159 E HN 0.443 nan 8.360 nan 0.000 0.478 160 T N 1.332 115.965 114.554 0.132 0.000 2.833 160 T HA -0.064 4.286 4.350 -0.000 0.000 0.269 160 T C 1.302 176.177 174.700 0.292 0.000 1.054 160 T CA 0.960 63.199 62.100 0.231 0.000 1.135 160 T CB -0.310 68.743 68.868 0.307 0.000 0.869 160 T HN 0.101 nan 8.240 nan 0.000 0.466 161 V N 0.725 120.678 119.914 0.065 0.000 2.567 161 V HA 0.728 4.848 4.120 -0.000 0.000 0.289 161 V C 0.122 176.167 176.094 -0.082 0.000 1.049 161 V CA -0.888 61.323 62.300 -0.148 0.000 0.969 161 V CB 1.304 32.949 31.823 -0.298 0.000 0.995 161 V HN 0.233 nan 8.190 nan 0.000 0.471 162 N N 2.162 121.022 118.700 0.268 0.000 2.425 162 N HA 0.146 4.886 4.740 -0.000 0.000 0.237 162 N C -0.728 174.937 175.510 0.259 0.000 1.406 162 N CA -0.365 52.733 53.050 0.080 0.000 1.198 162 N CB 0.226 38.700 38.487 -0.021 0.000 1.331 162 N HN 0.889 nan 8.380 nan 0.000 0.550 163 W N 0.758 121.830 121.300 -0.380 0.000 2.367 163 W HA 0.294 4.954 4.660 -0.000 0.000 0.369 163 W C 1.408 177.817 176.519 -0.183 0.000 1.276 163 W CA -0.679 56.488 57.345 -0.298 0.000 1.415 163 W CB 0.635 29.805 29.460 -0.484 0.000 1.306 163 W HN 0.074 nan 8.180 nan 0.000 0.669 164 E N 0.486 120.880 120.200 0.322 0.000 2.169 164 E HA -0.280 4.070 4.350 -0.000 0.000 0.202 164 E C 1.490 178.541 176.600 0.751 0.000 1.016 164 E CA 2.004 58.736 56.400 0.554 0.000 0.817 164 E CB -0.420 29.678 29.700 0.665 0.000 0.736 164 E HN 0.445 nan 8.360 nan 0.000 0.462 165 F N 0.174 120.553 119.950 0.716 0.000 2.802 165 F HA 0.130 4.657 4.527 -0.000 0.000 0.300 165 F C 0.916 176.781 175.800 0.108 0.000 1.168 165 F CA -0.052 58.123 58.000 0.292 0.000 1.433 165 F CB -1.056 37.981 39.000 0.063 0.000 1.115 165 F HN -0.113 nan 8.300 nan 0.000 0.582 166 H N 2.351 121.434 119.070 0.022 0.000 2.972 166 H HA 0.185 4.741 4.556 -0.000 0.000 0.343 166 H C 1.107 176.508 175.328 0.123 0.000 1.054 166 H CA 0.354 56.412 56.048 0.016 0.000 1.412 166 H CB 0.391 30.152 29.762 -0.002 0.000 1.385 166 H HN 0.214 nan 8.280 nan 0.000 0.600 167 R N 1.261 121.429 120.500 -0.552 0.000 3.954 167 R HA -0.207 4.133 4.340 -0.000 0.000 0.422 167 R C -0.079 176.071 176.300 -0.249 0.000 1.091 167 R CA 1.042 56.916 56.100 -0.376 0.000 1.168 167 R CB -2.153 28.021 30.300 -0.210 0.000 1.752 167 R HN 0.827 nan 8.270 nan 0.000 0.547 168 M N 2.090 121.410 119.600 -0.465 0.000 2.228 168 M HA 0.198 4.678 4.480 -0.000 0.000 0.351 168 M C -1.796 174.042 176.300 -0.770 0.000 1.233 168 M CA -1.116 53.516 55.300 -1.112 0.000 1.129 168 M CB 0.743 32.507 32.600 -1.393 0.000 1.604 168 M HN -0.246 nan 8.290 nan 0.000 0.457 169 P HA -0.032 nan 4.420 nan 0.000 0.267 169 P C -0.376 176.673 177.300 -0.418 0.000 1.201 169 P CA 0.258 63.087 63.100 -0.451 0.000 0.775 169 P CB 0.424 31.884 31.700 -0.401 0.000 0.854 170 E N 0.750 120.800 120.200 -0.249 0.000 2.072 170 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 170 E C 1.933 178.441 176.600 -0.153 0.000 0.982 170 E CA 1.631 57.916 56.400 -0.192 0.000 0.803 170 E CB -0.332 29.304 29.700 -0.107 0.000 0.755 170 E HN 0.550 nan 8.360 nan 0.000 0.453 171 S N 1.427 117.056 115.700 -0.119 0.000 2.370 171 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 171 S C 2.084 176.699 174.600 0.026 0.000 1.033 171 S CA 0.935 59.113 58.200 -0.037 0.000 1.011 171 S CB -0.500 62.712 63.200 0.020 0.000 0.852 171 S HN 0.184 nan 8.310 nan 0.000 0.457 172 L N -0.098 120.972 121.223 -0.254 0.000 2.270 172 L HA 0.144 4.483 4.340 -0.000 0.000 0.210 172 L C 2.561 179.264 176.870 -0.279 0.000 1.104 172 L CA 0.348 54.906 54.840 -0.469 0.000 0.804 172 L CB -0.579 40.506 42.059 -1.622 0.000 0.937 172 L HN 0.285 nan 8.230 nan 0.000 0.450 173 L N -0.178 120.834 121.223 -0.353 0.000 2.046 173 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 173 L C 2.523 179.291 176.870 -0.170 0.000 1.077 173 L CA 1.820 56.465 54.840 -0.325 0.000 0.747 173 L CB -0.909 40.946 42.059 -0.340 0.000 0.896 173 L HN 0.218 nan 8.230 nan 0.000 0.432 174 Y N -0.736 119.426 120.300 -0.229 0.000 2.151 174 Y HA -0.362 4.188 4.550 -0.000 0.000 0.284 174 Y C 2.241 177.982 175.900 -0.264 0.000 1.166 174 Y CA 2.154 60.096 58.100 -0.263 0.000 1.163 174 Y CB -0.787 37.462 38.460 -0.352 0.000 0.974 174 Y HN 0.312 nan 8.280 nan 0.000 0.511 175 Y N -1.426 118.770 120.300 -0.173 0.000 2.421 175 Y HA -0.174 4.376 4.550 -0.000 0.000 0.292 175 Y C 2.612 178.413 175.900 -0.166 0.000 1.136 175 Y CA 1.151 59.132 58.100 -0.198 0.000 1.255 175 Y CB -0.560 37.937 38.460 0.061 0.000 0.991 175 Y HN 0.225 nan 8.280 nan 0.000 0.552 176 C N -0.880 118.405 119.300 -0.024 0.000 2.495 176 C HA 0.034 4.494 4.460 -0.000 0.000 0.275 176 C C 2.422 177.351 174.990 -0.101 0.000 1.392 176 C CA 0.343 59.348 59.018 -0.023 0.000 1.766 176 C CB -1.071 26.635 27.740 -0.056 0.000 1.933 176 C HN 0.505 nan 8.230 nan 0.000 0.519 177 L N 0.445 121.544 121.223 -0.207 0.000 2.249 177 L HA 0.035 4.374 4.340 -0.000 0.000 0.207 177 L C 2.486 179.211 176.870 -0.242 0.000 1.090 177 L CA 0.740 55.452 54.840 -0.213 0.000 0.802 177 L CB -0.489 41.439 42.059 -0.218 0.000 0.947 177 L HN 0.089 nan 8.230 nan 0.000 0.453 178 K N 1.096 121.275 120.400 -0.368 0.000 2.077 178 K HA -0.202 4.118 4.320 -0.000 0.000 0.213 178 K C -0.683 175.812 176.600 -0.175 0.000 1.051 178 K CA 1.979 58.060 56.287 -0.344 0.000 0.929 178 K CB -1.290 30.957 32.500 -0.421 0.000 0.715 178 K HN 0.093 nan 8.250 nan 0.000 0.451 179 P HA -0.152 nan 4.420 nan 0.000 0.218 179 P C 0.804 178.062 177.300 -0.071 0.000 1.146 179 P CA 0.936 63.996 63.100 -0.066 0.000 0.813 179 P CB 0.079 31.760 31.700 -0.032 0.000 0.778 180 L N -1.752 119.413 121.223 -0.097 0.000 2.217 180 L HA -0.093 4.247 4.340 -0.000 0.000 0.211 180 L C 2.319 179.129 176.870 -0.100 0.000 1.107 180 L CA 1.424 56.203 54.840 -0.101 0.000 0.783 180 L CB -1.428 40.546 42.059 -0.141 0.000 0.919 180 L HN 0.046 nan 8.230 nan 0.000 0.442 181 C N -0.956 118.280 119.300 -0.107 0.000 2.466 181 C HA -0.053 4.407 4.460 -0.000 0.000 0.278 181 C C 1.039 175.991 174.990 -0.064 0.000 1.288 181 C CA -0.451 58.514 59.018 -0.088 0.000 1.722 181 C CB -0.694 26.990 27.740 -0.093 0.000 2.017 181 C HN 0.412 nan 8.230 nan 0.000 0.488 182 D N -0.379 119.985 120.400 -0.060 0.000 2.358 182 D HA 0.241 4.881 4.640 -0.000 0.000 0.244 182 D C 0.693 176.969 176.300 -0.039 0.000 1.163 182 D CA -0.029 53.947 54.000 -0.040 0.000 0.945 182 D CB 0.114 40.894 40.800 -0.034 0.000 1.152 182 D HN 0.261 nan 8.370 nan 0.000 0.451 183 R N -0.185 120.298 120.500 -0.028 0.000 3.954 183 R HA -0.232 4.108 4.340 -0.000 0.000 0.422 183 R C -0.479 175.802 176.300 -0.032 0.000 1.091 183 R CA 0.572 56.656 56.100 -0.026 0.000 1.168 183 R CB -2.151 28.133 30.300 -0.026 0.000 1.752 183 R HN 0.517 nan 8.270 nan 0.000 0.547 184 N N 0.375 119.054 118.700 -0.036 0.000 2.704 184 N HA -0.245 4.495 4.740 -0.000 0.000 0.259 184 N C 0.407 175.888 175.510 -0.047 0.000 0.957 184 N CA 1.367 54.393 53.050 -0.039 0.000 0.804 184 N CB -0.337 38.133 38.487 -0.028 0.000 0.917 184 N HN 0.425 nan 8.380 nan 0.000 0.545 185 R N -1.215 119.247 120.500 -0.063 0.000 2.365 185 R HA 0.493 4.832 4.340 -0.000 0.000 0.223 185 R C 0.350 176.583 176.300 -0.112 0.000 0.899 185 R CA 0.569 56.623 56.100 -0.076 0.000 1.059 185 R CB 0.652 30.907 30.300 -0.074 0.000 1.086 185 R HN 0.358 nan 8.270 nan 0.000 0.522 186 A N 0.153 122.906 122.820 -0.112 0.000 2.609 186 A HA 0.676 4.996 4.320 -0.000 0.000 0.291 186 A C -1.085 176.441 177.584 -0.097 0.000 1.096 186 A CA -0.451 51.504 52.037 -0.136 0.000 0.684 186 A CB 1.690 20.568 19.000 -0.203 0.000 1.282 186 A HN -0.006 nan 8.150 nan 0.000 0.412 187 T N 1.569 116.071 114.554 -0.087 0.000 2.881 187 T HA 0.595 4.945 4.350 -0.000 0.000 0.290 187 T C -0.265 174.407 174.700 -0.047 0.000 1.000 187 T CA -0.314 61.752 62.100 -0.056 0.000 0.978 187 T CB 1.143 69.987 68.868 -0.040 0.000 0.997 187 T HN 0.584 nan 8.240 nan 0.000 0.443 188 M N 3.017 122.599 119.600 -0.029 0.000 2.409 188 M HA 0.546 5.026 4.480 -0.000 0.000 0.329 188 M C -0.858 175.440 176.300 -0.004 0.000 1.180 188 M CA -0.776 54.519 55.300 -0.009 0.000 1.053 188 M CB 1.155 33.768 32.600 0.021 0.000 1.586 188 M HN 0.330 nan 8.290 nan 0.000 0.461 189 L N 3.028 124.251 121.223 0.000 0.000 2.356 189 L HA 0.539 4.879 4.340 -0.000 0.000 0.277 189 L C -0.318 176.546 176.870 -0.011 0.000 0.996 189 L CA -0.914 53.924 54.840 -0.004 0.000 0.822 189 L CB 1.346 43.405 42.059 0.001 0.000 1.256 189 L HN 0.687 nan 8.230 nan 0.000 0.413 190 K N 0.366 120.754 120.400 -0.021 0.000 2.185 190 K HA 0.580 4.900 4.320 -0.000 0.000 0.240 190 K C -1.035 175.546 176.600 -0.032 0.000 0.983 190 K CA -0.879 55.387 56.287 -0.035 0.000 0.873 190 K CB 1.896 34.367 32.500 -0.049 0.000 1.118 190 K HN 0.499 nan 8.250 nan 0.000 0.441 191 D N -0.742 119.635 120.400 -0.039 0.000 2.511 191 D HA -0.058 4.581 4.640 -0.000 0.000 0.276 191 D C 0.974 177.254 176.300 -0.034 0.000 1.220 191 D CA -0.385 53.595 54.000 -0.034 0.000 1.077 191 D CB 0.256 41.035 40.800 -0.036 0.000 1.126 191 D HN 0.760 nan 8.370 nan 0.000 0.583 192 E N -0.239 119.942 120.200 -0.031 0.000 2.147 192 E HA -0.305 4.045 4.350 -0.000 0.000 0.199 192 E C 0.037 176.618 176.600 -0.033 0.000 1.005 192 E CA 1.340 57.723 56.400 -0.029 0.000 0.810 192 E CB -0.757 28.928 29.700 -0.026 0.000 0.736 192 E HN 0.447 nan 8.360 nan 0.000 0.460 193 N N 1.686 120.362 118.700 -0.039 0.000 2.994 193 N HA 0.090 4.830 4.740 -0.000 0.000 0.306 193 N C -1.281 174.196 175.510 -0.055 0.000 1.348 193 N CA 0.119 53.142 53.050 -0.044 0.000 1.109 193 N CB 0.481 38.942 38.487 -0.045 0.000 1.415 193 N HN 0.102 nan 8.380 nan 0.000 0.529 194 D N 0.698 121.067 120.400 -0.052 0.000 2.764 194 D HA -0.261 4.378 4.640 -0.000 0.000 0.223 194 D C -0.103 176.143 176.300 -0.090 0.000 1.207 194 D CA 1.088 55.051 54.000 -0.062 0.000 0.614 194 D CB -0.352 40.414 40.800 -0.057 0.000 1.007 194 D HN 0.465 nan 8.370 nan 0.000 0.407 195 K N 0.383 120.730 120.400 -0.089 0.000 2.235 195 K HA 0.425 4.745 4.320 -0.000 0.000 0.266 195 K C -0.347 176.186 176.600 -0.112 0.000 0.980 195 K CA -0.862 55.352 56.287 -0.121 0.000 0.849 195 K CB 1.227 33.667 32.500 -0.100 0.000 1.098 195 K HN -0.095 nan 8.250 nan 0.000 0.445 196 V N 6.442 126.262 119.914 -0.158 0.000 2.599 196 V HA -0.048 4.072 4.120 -0.000 0.000 0.300 196 V C 0.987 177.043 176.094 -0.062 0.000 1.034 196 V CA 0.288 62.532 62.300 -0.092 0.000 1.115 196 V CB 0.755 32.536 31.823 -0.071 0.000 0.934 196 V HN 0.805 nan 8.190 nan 0.000 0.485 197 I N 3.056 123.609 120.570 -0.028 0.000 4.530 197 I HA 0.414 4.584 4.170 -0.000 0.000 0.318 197 I C 0.794 176.918 176.117 0.013 0.000 1.257 197 I CA 0.752 62.045 61.300 -0.012 0.000 1.301 197 I CB 0.030 38.020 38.000 -0.017 0.000 1.297 197 I HN 0.664 nan 8.210 nan 0.000 0.451 198 A N 0.867 123.698 122.820 0.017 0.000 2.552 198 A HA 0.850 5.170 4.320 -0.000 0.000 0.288 198 A C -1.273 176.332 177.584 0.036 0.000 1.193 198 A CA -0.436 51.625 52.037 0.040 0.000 0.713 198 A CB 2.779 21.805 19.000 0.044 0.000 1.305 198 A HN 0.033 nan 8.150 nan 0.000 0.424 199 I N -0.556 120.049 120.570 0.058 0.000 2.908 199 I HA 0.467 4.637 4.170 -0.000 0.000 0.300 199 I C -1.695 174.440 176.117 0.031 0.000 1.385 199 I CA -0.711 60.601 61.300 0.020 0.000 1.004 199 I CB 2.272 40.264 38.000 -0.013 0.000 1.309 199 I HN 0.834 nan 8.210 nan 0.000 0.449 200 K N 6.277 126.655 120.400 -0.036 0.000 2.426 200 K HA 0.693 5.012 4.320 -0.000 0.000 0.254 200 K C -1.159 175.347 176.600 -0.156 0.000 0.936 200 K CA -0.684 55.578 56.287 -0.041 0.000 0.801 200 K CB 2.356 34.852 32.500 -0.007 0.000 1.139 200 K HN 0.407 nan 8.250 nan 0.000 0.424 201 V N 0.000 119.758 119.914 -0.261 0.000 2.409 201 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 201 V CA 0.000 62.102 62.300 -0.329 0.000 1.235 201 V CB 0.000 31.392 31.823 -0.719 0.000 1.184 201 V HN 0.000 nan 8.190 nan 0.000 0.556