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 3a0k_1_E DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD SYPNTDIGDP SYPHIGIDIK SIRSKSTARW NMQTGKVGTA DATA SEQUENCE HISYNSVAKR LTAVVSYSGS SSTTVSYDVD LTNVLPEWVR VGLSATTGLY DATA SEQUENCE KETNTILSWS FTSKLKTNSI ADANALHFSF NQFTQNPKDL ILQGDATTDS DATA SEQUENCE DGNLELTKVS SSGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK DATA SEQUENCE SPDSEPADGI TFFIANTDTS IPSGSSGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.019 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.023 19.000 0.038 0.000 0.831 2 D N 1.018 121.417 120.400 -0.002 0.000 2.362 2 D HA 0.434 5.069 4.640 -0.009 0.000 0.238 2 D C 0.004 176.319 176.300 0.025 0.000 1.212 2 D CA 0.929 54.925 54.000 -0.007 0.000 0.902 2 D CB 0.484 41.248 40.800 -0.061 0.000 1.180 2 D HN 0.408 nan 8.370 nan 0.000 0.445 3 T N 1.762 116.341 114.554 0.042 0.000 2.758 3 T HA 0.451 4.796 4.350 -0.009 0.000 0.285 3 T C -0.040 174.699 174.700 0.066 0.000 0.981 3 T CA -0.622 61.526 62.100 0.080 0.000 0.965 3 T CB 0.623 69.552 68.868 0.101 0.000 0.927 3 T HN 0.101 nan 8.240 nan 0.000 0.448 4 I N 3.586 124.204 120.570 0.080 0.000 2.509 4 I HA 0.558 4.722 4.170 -0.009 0.000 0.293 4 I C -0.396 175.809 176.117 0.146 0.000 1.020 4 I CA -0.974 60.346 61.300 0.034 0.000 1.088 4 I CB 1.921 39.747 38.000 -0.290 0.000 1.267 4 I HN 0.317 nan 8.210 nan 0.000 0.430 5 V N 4.468 124.461 119.914 0.133 0.000 2.656 5 V HA 0.920 5.035 4.120 -0.009 0.000 0.307 5 V C -0.166 176.028 176.094 0.166 0.000 1.051 5 V CA -0.445 61.957 62.300 0.170 0.000 0.893 5 V CB 2.001 33.916 31.823 0.155 0.000 0.999 5 V HN 0.963 nan 8.190 nan 0.000 0.426 6 A N 3.658 126.603 122.820 0.208 0.000 2.606 6 A HA 0.879 5.194 4.320 -0.009 0.000 0.293 6 A C -1.641 176.091 177.584 0.246 0.000 1.082 6 A CA -0.542 51.622 52.037 0.211 0.000 0.685 6 A CB 2.098 21.187 19.000 0.148 0.000 1.284 6 A HN 0.645 nan 8.150 nan 0.000 0.408 7 V N 2.230 122.320 119.914 0.292 0.000 2.357 7 V HA 0.409 4.524 4.120 -0.009 0.000 0.284 7 V C -0.092 176.097 176.094 0.157 0.000 1.018 7 V CA -0.332 62.114 62.300 0.243 0.000 0.841 7 V CB 1.095 33.106 31.823 0.314 0.000 0.991 7 V HN 0.970 nan 8.190 nan 0.000 0.437 8 E N 5.347 125.596 120.200 0.081 0.000 2.231 8 E HA 0.672 5.017 4.350 -0.009 0.000 0.277 8 E C -1.451 175.077 176.600 -0.120 0.000 0.999 8 E CA -0.955 55.452 56.400 0.011 0.000 0.827 8 E CB 1.835 31.562 29.700 0.047 0.000 1.101 8 E HN 0.341 nan 8.360 nan 0.000 0.393 9 L N 2.931 124.025 121.223 -0.215 0.000 2.324 9 L HA 0.266 4.601 4.340 -0.009 0.000 0.274 9 L C -0.901 175.897 176.870 -0.121 0.000 1.012 9 L CA -0.353 54.187 54.840 -0.500 0.000 0.859 9 L CB 1.055 42.582 42.059 -0.886 0.000 1.224 9 L HN 0.610 nan 8.230 nan 0.000 0.429 10 D N 0.473 120.847 120.400 -0.043 0.000 2.441 10 D HA 0.212 4.847 4.640 -0.009 0.000 0.231 10 D C 0.989 177.385 176.300 0.159 0.000 1.073 10 D CA -0.127 53.843 54.000 -0.051 0.000 0.850 10 D CB 1.372 41.906 40.800 -0.442 0.000 1.062 10 D HN 0.449 nan 8.370 nan 0.000 0.524 11 S N 2.934 118.824 115.700 0.315 0.000 2.489 11 S HA -0.041 4.424 4.470 -0.009 0.000 0.228 11 S C 0.583 175.304 174.600 0.202 0.000 0.995 11 S CA 0.152 58.490 58.200 0.230 0.000 0.934 11 S CB -0.123 63.193 63.200 0.194 0.000 0.771 11 S HN 0.535 nan 8.310 nan 0.000 0.522 12 Y N 2.478 122.839 120.300 0.102 0.000 2.326 12 Y HA 0.527 5.072 4.550 -0.009 0.000 0.329 12 Y C -3.316 172.678 175.900 0.157 0.000 0.973 12 Y CA -2.711 55.462 58.100 0.122 0.000 1.162 12 Y CB 1.753 40.291 38.460 0.131 0.000 1.147 12 Y HN -0.053 nan 8.280 nan 0.000 0.456 13 P HA 0.222 nan 4.420 nan 0.000 0.281 13 P C -1.426 175.723 177.300 -0.251 0.000 1.286 13 P CA -0.014 62.956 63.100 -0.217 0.000 0.772 13 P CB 0.378 31.920 31.700 -0.263 0.000 0.862 14 N N 1.206 119.918 118.700 0.019 0.000 2.955 14 N HA 0.098 4.832 4.740 -0.009 0.000 0.242 14 N C 1.042 176.552 175.510 -0.000 0.000 1.123 14 N CA -0.255 52.845 53.050 0.083 0.000 0.949 14 N CB 0.223 38.808 38.487 0.163 0.000 1.214 14 N HN 0.321 nan 8.380 nan 0.000 0.504 15 T N -2.692 111.835 114.554 -0.045 0.000 3.072 15 T HA -0.149 4.195 4.350 -0.009 0.000 0.266 15 T C 1.209 175.882 174.700 -0.046 0.000 1.127 15 T CA 0.689 62.743 62.100 -0.077 0.000 1.107 15 T CB -0.107 68.707 68.868 -0.090 0.000 0.910 15 T HN 0.357 nan 8.240 nan 0.000 0.513 16 D N 2.906 123.297 120.400 -0.015 0.000 2.269 16 D HA -0.083 4.552 4.640 -0.009 0.000 0.208 16 D C 1.566 177.855 176.300 -0.019 0.000 0.963 16 D CA 0.508 54.501 54.000 -0.011 0.000 0.864 16 D CB -0.686 40.118 40.800 0.006 0.000 0.936 16 D HN 0.758 nan 8.370 nan 0.000 0.505 17 I N -4.351 116.208 120.570 -0.018 0.000 3.805 17 I HA 0.615 4.779 4.170 -0.009 0.000 0.337 17 I C 1.065 177.149 176.117 -0.055 0.000 1.539 17 I CA -0.232 61.048 61.300 -0.032 0.000 1.176 17 I CB 0.175 38.162 38.000 -0.021 0.000 1.248 17 I HN 0.038 nan 8.210 nan 0.000 0.437 18 G N 0.638 109.397 108.800 -0.069 0.000 2.179 18 G HA2 -0.256 3.699 3.960 -0.009 0.000 0.260 18 G HA3 -0.256 3.699 3.960 -0.009 0.000 0.260 18 G C -0.142 174.670 174.900 -0.147 0.000 0.977 18 G CA 0.155 45.197 45.100 -0.097 0.000 0.641 18 G HN 0.535 nan 8.290 nan 0.000 0.533 19 D N 1.948 122.261 120.400 -0.144 0.000 2.423 19 D HA 0.364 4.998 4.640 -0.009 0.000 0.238 19 D C -1.177 174.877 176.300 -0.410 0.000 1.142 19 D CA -0.634 53.195 54.000 -0.285 0.000 0.884 19 D CB 0.960 41.690 40.800 -0.116 0.000 1.199 19 D HN 0.258 nan 8.370 nan 0.000 0.438 20 P HA 0.015 nan 4.420 nan 0.000 0.273 20 P C -0.089 176.749 177.300 -0.771 0.000 1.250 20 P CA -0.282 62.353 63.100 -0.775 0.000 0.793 20 P CB 0.402 31.401 31.700 -1.168 0.000 1.011 21 S N -0.612 114.660 115.700 -0.712 0.000 2.667 21 S HA 0.267 4.731 4.470 -0.009 0.000 0.251 21 S C -0.204 174.269 174.600 -0.213 0.000 1.075 21 S CA -0.367 57.629 58.200 -0.339 0.000 1.130 21 S CB -1.485 61.635 63.200 -0.133 0.000 0.795 21 S HN 0.473 nan 8.310 nan 0.000 0.462 22 Y N -4.095 116.222 120.300 0.028 0.000 2.656 22 Y HA 0.735 5.280 4.550 -0.009 0.000 0.334 22 Y C -3.478 172.565 175.900 0.238 0.000 1.179 22 Y CA -3.381 54.759 58.100 0.068 0.000 1.050 22 Y CB -0.311 38.187 38.460 0.063 0.000 1.308 22 Y HN -0.160 nan 8.280 nan 0.000 0.456 23 P HA 0.144 nan 4.420 nan 0.000 0.267 23 P C -0.853 176.830 177.300 0.639 0.000 1.200 23 P CA 0.838 64.144 63.100 0.342 0.000 0.772 23 P CB 0.212 31.917 31.700 0.009 0.000 0.855 24 H N 1.061 120.490 119.070 0.598 0.000 3.014 24 H HA 0.523 5.073 4.556 -0.009 0.000 0.337 24 H C -0.731 174.826 175.328 0.382 0.000 1.320 24 H CA -1.086 55.281 56.048 0.532 0.000 1.128 24 H CB 0.633 30.615 29.762 0.365 0.000 1.862 24 H HN 0.309 nan 8.280 nan 0.000 0.536 25 I N -0.654 120.071 120.570 0.259 0.000 2.707 25 I HA 0.905 5.070 4.170 -0.009 0.000 0.309 25 I C -0.151 176.067 176.117 0.167 0.000 1.001 25 I CA -0.860 60.449 61.300 0.016 0.000 1.129 25 I CB 2.132 40.041 38.000 -0.150 0.000 1.308 25 I HN 0.780 nan 8.210 nan 0.000 0.466 26 G N 4.317 113.185 108.800 0.114 0.000 2.704 26 G HA2 0.589 4.543 3.960 -0.009 0.000 0.293 26 G HA3 0.589 4.543 3.960 -0.009 0.000 0.293 26 G C -1.488 173.475 174.900 0.105 0.000 1.421 26 G CA -0.586 44.600 45.100 0.143 0.000 0.870 26 G HN 0.429 nan 8.290 nan 0.000 0.492 27 I N 1.761 122.375 120.570 0.074 0.000 2.330 27 I HA 0.342 4.507 4.170 -0.009 0.000 0.289 27 I C -1.029 175.093 176.117 0.008 0.000 1.001 27 I CA -0.993 60.358 61.300 0.086 0.000 1.193 27 I CB 1.363 39.429 38.000 0.110 0.000 1.345 27 I HN 0.278 nan 8.210 nan 0.000 0.461 28 D N 7.214 127.667 120.400 0.088 0.000 2.303 28 D HA 0.424 5.059 4.640 -0.009 0.000 0.236 28 D C -0.110 176.271 176.300 0.135 0.000 1.068 28 D CA -0.181 53.870 54.000 0.085 0.000 0.830 28 D CB 2.222 43.149 40.800 0.211 0.000 1.109 28 D HN 0.119 nan 8.370 nan 0.000 0.496 29 I N 2.512 123.120 120.570 0.064 0.000 2.405 29 I HA 0.138 4.302 4.170 -0.009 0.000 0.280 29 I C 0.605 176.793 176.117 0.118 0.000 1.027 29 I CA -0.531 60.847 61.300 0.131 0.000 1.161 29 I CB 0.736 38.824 38.000 0.146 0.000 1.300 29 I HN 0.455 nan 8.210 nan 0.000 0.463 30 K N 1.775 122.315 120.400 0.234 0.000 3.209 30 K HA -0.191 4.124 4.320 -0.009 0.000 0.289 30 K C 0.102 176.735 176.600 0.055 0.000 1.191 30 K CA 0.957 57.397 56.287 0.255 0.000 0.851 30 K CB -0.823 31.763 32.500 0.143 0.000 1.242 30 K HN 0.650 nan 8.250 nan 0.000 0.480 31 S N -0.872 114.672 115.700 -0.261 0.000 2.558 31 S HA 0.395 4.860 4.470 -0.009 0.000 0.277 31 S C 0.026 173.933 174.600 -1.156 0.000 1.143 31 S CA -0.759 56.915 58.200 -0.876 0.000 0.865 31 S CB 1.388 64.368 63.200 -0.366 0.000 1.102 31 S HN 0.161 nan 8.310 nan 0.000 0.454 32 I N 2.988 122.740 120.570 -1.364 0.000 2.756 32 I HA 0.197 4.361 4.170 -0.009 0.000 0.262 32 I C 1.010 176.979 176.117 -0.247 0.000 1.225 32 I CA 0.992 61.947 61.300 -0.575 0.000 1.472 32 I CB -0.154 37.657 38.000 -0.315 0.000 1.094 32 I HN 0.560 nan 8.210 nan 0.000 0.454 33 R N 1.208 121.546 120.500 -0.271 0.000 2.325 33 R HA 0.224 4.559 4.340 -0.009 0.000 0.323 33 R C 0.341 176.553 176.300 -0.147 0.000 1.177 33 R CA -0.165 55.838 56.100 -0.161 0.000 1.018 33 R CB -0.050 30.160 30.300 -0.150 0.000 1.070 33 R HN 0.188 nan 8.270 nan 0.000 0.495 34 S N 2.549 118.192 115.700 -0.096 0.000 2.563 34 S HA -0.003 4.462 4.470 -0.009 0.000 0.284 34 S C 1.219 175.722 174.600 -0.162 0.000 1.331 34 S CA -0.254 57.892 58.200 -0.091 0.000 1.047 34 S CB 0.746 63.940 63.200 -0.011 0.000 0.859 34 S HN 0.442 nan 8.310 nan 0.000 0.514 35 K N 0.993 121.218 120.400 -0.291 0.000 2.296 35 K HA 0.052 4.366 4.320 -0.009 0.000 0.200 35 K C 0.796 177.172 176.600 -0.373 0.000 1.048 35 K CA 0.450 56.440 56.287 -0.496 0.000 0.966 35 K CB -0.197 31.560 32.500 -1.238 0.000 0.754 35 K HN 0.752 nan 8.250 nan 0.000 0.466 36 S N -0.477 115.090 115.700 -0.220 0.000 2.537 36 S HA 0.493 4.958 4.470 -0.009 0.000 0.271 36 S C -0.544 174.073 174.600 0.029 0.000 1.148 36 S CA -0.793 57.383 58.200 -0.041 0.000 0.868 36 S CB 2.135 65.376 63.200 0.069 0.000 1.115 36 S HN 0.118 nan 8.310 nan 0.000 0.461 37 T N -0.887 113.711 114.554 0.074 0.000 2.896 37 T HA 0.927 5.272 4.350 -0.009 0.000 0.297 37 T C -0.555 174.250 174.700 0.176 0.000 1.108 37 T CA -0.618 61.563 62.100 0.136 0.000 1.004 37 T CB 1.399 70.323 68.868 0.094 0.000 1.159 37 T HN 1.931 nan 8.240 nan 0.000 0.499 38 A N 1.455 124.422 122.820 0.245 0.000 2.486 38 A HA 0.777 5.091 4.320 -0.009 0.000 0.300 38 A C -0.210 177.588 177.584 0.358 0.000 1.048 38 A CA -1.037 51.147 52.037 0.244 0.000 0.696 38 A CB 1.556 20.659 19.000 0.170 0.000 1.278 38 A HN 1.069 nan 8.150 nan 0.000 0.405 39 R N 1.286 121.946 120.500 0.266 0.000 2.522 39 R HA 0.144 4.478 4.340 -0.009 0.000 0.284 39 R C -1.219 175.268 176.300 0.312 0.000 1.032 39 R CA 0.096 56.310 56.100 0.190 0.000 1.049 39 R CB 0.383 30.439 30.300 -0.406 0.000 0.956 39 R HN 0.711 nan 8.270 nan 0.000 0.422 40 W N 6.525 127.934 121.300 0.181 0.000 2.411 40 W HA 0.225 4.878 4.660 -0.011 0.000 0.317 40 W C -1.007 175.599 176.519 0.144 0.000 1.030 40 W CA -1.671 55.776 57.345 0.170 0.000 1.239 40 W CB 0.462 30.034 29.460 0.187 0.000 1.304 40 W HN 0.632 nan 8.180 nan 0.000 0.437 41 N N 7.531 126.332 118.700 0.167 0.000 2.739 41 N HA 0.038 4.772 4.740 -0.009 0.000 0.266 41 N C 0.092 175.426 175.510 -0.294 0.000 1.168 41 N CA -0.219 52.790 53.050 -0.069 0.000 1.055 41 N CB 0.069 38.564 38.487 0.013 0.000 1.393 41 N HN 0.619 nan 8.380 nan 0.000 0.514 42 M N 2.630 121.788 119.600 -0.737 0.000 2.239 42 M HA 0.015 4.490 4.480 -0.009 0.000 0.348 42 M C -0.505 175.498 176.300 -0.496 0.000 1.239 42 M CA 0.479 55.179 55.300 -1.001 0.000 1.114 42 M CB 0.565 32.313 32.600 -1.420 0.000 1.641 42 M HN 0.400 nan 8.290 nan 0.000 0.453 43 Q N 3.851 123.356 119.800 -0.492 0.000 2.644 43 Q HA 0.203 4.538 4.340 -0.009 0.000 0.245 43 Q C -0.652 175.206 176.000 -0.237 0.000 1.064 43 Q CA -0.326 55.143 55.803 -0.558 0.000 0.860 43 Q CB 1.093 29.134 28.738 -1.161 0.000 1.145 43 Q HN 0.742 nan 8.270 nan 0.000 0.515 44 T N 0.029 114.503 114.554 -0.133 0.000 2.905 44 T HA 0.120 4.464 4.350 -0.009 0.000 0.299 44 T C 1.270 175.963 174.700 -0.012 0.000 1.024 44 T CA 2.014 64.098 62.100 -0.027 0.000 1.151 44 T CB 0.201 69.041 68.868 -0.046 0.000 0.987 44 T HN 0.948 nan 8.240 nan 0.000 0.535 45 G N 3.439 112.265 108.800 0.044 0.000 2.179 45 G HA2 -0.187 3.768 3.960 -0.009 0.000 0.260 45 G HA3 -0.187 3.768 3.960 -0.009 0.000 0.260 45 G C 0.078 175.000 174.900 0.038 0.000 0.977 45 G CA 0.047 45.170 45.100 0.037 0.000 0.641 45 G HN 0.628 nan 8.290 nan 0.000 0.533 46 K N 0.324 120.751 120.400 0.046 0.000 2.259 46 K HA 0.664 4.979 4.320 -0.009 0.000 0.249 46 K C 0.239 176.916 176.600 0.129 0.000 0.942 46 K CA -0.852 55.474 56.287 0.065 0.000 0.816 46 K CB 2.328 34.835 32.500 0.013 0.000 1.155 46 K HN 0.100 nan 8.250 nan 0.000 0.428 47 V N 1.892 121.845 119.914 0.064 0.000 2.521 47 V HA 0.290 4.404 4.120 -0.009 0.000 0.286 47 V C 0.950 176.899 176.094 -0.242 0.000 1.034 47 V CA -0.084 62.168 62.300 -0.080 0.000 1.045 47 V CB 0.893 32.689 31.823 -0.046 0.000 0.974 47 V HN 0.858 nan 8.190 nan 0.000 0.480 48 G N 3.330 111.574 108.800 -0.926 0.000 2.537 48 G HA2 0.686 4.640 3.960 -0.009 0.000 0.323 48 G HA3 0.686 4.640 3.960 -0.009 0.000 0.323 48 G C -0.706 173.557 174.900 -1.063 0.000 1.207 48 G CA -0.457 43.814 45.100 -1.381 0.000 0.976 48 G HN 0.598 nan 8.290 nan 0.000 0.487 49 T N -0.198 113.978 114.554 -0.630 0.000 2.861 49 T HA 0.680 5.025 4.350 -0.009 0.000 0.287 49 T C -0.341 174.090 174.700 -0.448 0.000 1.003 49 T CA -0.132 61.703 62.100 -0.442 0.000 0.977 49 T CB 1.730 70.370 68.868 -0.380 0.000 0.996 49 T HN 0.953 nan 8.240 nan 0.000 0.448 50 A N 2.774 125.167 122.820 -0.711 0.000 2.355 50 A HA 0.758 5.072 4.320 -0.009 0.000 0.317 50 A C -1.027 176.111 177.584 -0.744 0.000 1.094 50 A CA -0.753 50.839 52.037 -0.741 0.000 0.764 50 A CB 0.854 19.168 19.000 -1.143 0.000 1.230 50 A HN 0.883 nan 8.150 nan 0.000 0.448 51 H N 1.697 120.650 119.070 -0.194 0.000 2.547 51 H HA 0.566 5.118 4.556 -0.007 0.000 0.342 51 H C -1.165 174.126 175.328 -0.062 0.000 1.048 51 H CA -0.236 55.748 56.048 -0.107 0.000 1.204 51 H CB 1.560 31.276 29.762 -0.077 0.000 1.493 51 H HN 0.538 nan 8.280 nan 0.000 0.511 52 I N 1.362 121.985 120.570 0.089 0.000 2.545 52 I HA 0.291 4.456 4.170 -0.009 0.000 0.292 52 I C -0.065 176.111 176.117 0.098 0.000 1.040 52 I CA -0.408 60.961 61.300 0.115 0.000 1.068 52 I CB 2.209 40.295 38.000 0.143 0.000 1.251 52 I HN 0.340 nan 8.210 nan 0.000 0.424 53 S N 4.484 120.212 115.700 0.047 0.000 2.546 53 S HA 0.722 5.186 4.470 -0.009 0.000 0.274 53 S C -1.847 172.635 174.600 -0.197 0.000 1.121 53 S CA -0.424 57.715 58.200 -0.102 0.000 0.887 53 S CB 1.514 64.662 63.200 -0.086 0.000 1.094 53 S HN 0.487 nan 8.310 nan 0.000 0.474 54 Y N 3.255 123.150 120.300 -0.675 0.000 2.581 54 Y HA 0.655 5.199 4.550 -0.009 0.000 0.337 54 Y C -1.334 174.295 175.900 -0.453 0.000 1.108 54 Y CA -0.623 57.117 58.100 -0.600 0.000 1.033 54 Y CB 1.403 39.272 38.460 -0.985 0.000 1.318 54 Y HN 0.925 nan 8.280 nan 0.000 0.459 55 N N -0.000 118.012 118.700 -1.146 0.000 2.405 55 N HA 0.294 5.028 4.740 -0.009 0.000 0.274 55 N C -0.751 174.082 175.510 -1.129 0.000 1.170 55 N CA -0.235 52.248 53.050 -0.944 0.000 0.848 55 N CB 1.722 39.951 38.487 -0.431 0.000 1.629 55 N HN 0.480 nan 8.380 nan 0.000 0.481 56 S N -0.257 115.077 115.700 -0.610 0.000 2.555 56 S HA -0.025 4.440 4.470 -0.009 0.000 0.230 56 S C 1.150 175.617 174.600 -0.221 0.000 0.978 56 S CA 0.629 58.642 58.200 -0.311 0.000 0.934 56 S CB -0.382 62.829 63.200 0.019 0.000 0.766 56 S HN 0.376 nan 8.310 nan 0.000 0.533 57 V N 1.786 121.562 119.914 -0.231 0.000 2.426 57 V HA 0.124 4.239 4.120 -0.009 0.000 0.242 57 V C 3.033 179.023 176.094 -0.173 0.000 1.036 57 V CA 1.311 63.518 62.300 -0.156 0.000 1.044 57 V CB -1.292 30.454 31.823 -0.129 0.000 0.688 57 V HN 0.588 nan 8.190 nan 0.000 0.462 58 A N -0.845 121.840 122.820 -0.226 0.000 1.972 58 A HA -0.164 4.151 4.320 -0.009 0.000 0.219 58 A C 1.355 178.819 177.584 -0.200 0.000 1.169 58 A CA 1.257 53.176 52.037 -0.197 0.000 0.635 58 A CB -0.443 18.433 19.000 -0.207 0.000 0.810 58 A HN 0.597 nan 8.150 nan 0.000 0.446 59 K N -1.511 118.707 120.400 -0.304 0.000 3.077 59 K HA -0.203 4.111 4.320 -0.009 0.000 0.264 59 K C -0.010 176.560 176.600 -0.049 0.000 1.008 59 K CA 1.052 57.242 56.287 -0.161 0.000 0.740 59 K CB -1.329 31.141 32.500 -0.050 0.000 1.273 59 K HN 0.678 nan 8.250 nan 0.000 0.477 60 R N 1.336 121.772 120.500 -0.107 0.000 2.451 60 R HA 0.352 4.686 4.340 -0.009 0.000 0.307 60 R C -1.226 175.155 176.300 0.136 0.000 0.965 60 R CA -0.892 55.214 56.100 0.010 0.000 0.865 60 R CB 0.914 31.188 30.300 -0.043 0.000 1.174 60 R HN 0.148 nan 8.270 nan 0.000 0.455 61 L N 4.566 125.954 121.223 0.274 0.000 2.275 61 L HA 0.565 4.900 4.340 -0.009 0.000 0.288 61 L C -0.874 176.123 176.870 0.212 0.000 1.046 61 L CA 0.395 55.422 54.840 0.312 0.000 0.805 61 L CB 1.581 43.858 42.059 0.362 0.000 1.193 61 L HN 0.848 nan 8.230 nan 0.000 0.426 62 T N 2.370 117.016 114.554 0.153 0.000 2.906 62 T HA 0.970 5.314 4.350 -0.009 0.000 0.295 62 T C -0.678 174.094 174.700 0.120 0.000 1.075 62 T CA -0.353 61.819 62.100 0.120 0.000 1.005 62 T CB 1.726 70.631 68.868 0.062 0.000 1.136 62 T HN 1.020 nan 8.240 nan 0.000 0.498 63 A N 0.792 123.672 122.820 0.101 0.000 2.549 63 A HA 0.856 5.171 4.320 -0.009 0.000 0.297 63 A C -1.181 176.429 177.584 0.044 0.000 1.061 63 A CA -0.842 51.241 52.037 0.077 0.000 0.690 63 A CB 2.036 21.082 19.000 0.077 0.000 1.287 63 A HN 1.478 nan 8.150 nan 0.000 0.402 64 V N 2.160 122.092 119.914 0.029 0.000 2.709 64 V HA 0.746 4.860 4.120 -0.009 0.000 0.308 64 V C -1.374 174.693 176.094 -0.046 0.000 1.062 64 V CA -0.424 61.891 62.300 0.024 0.000 0.901 64 V CB 1.920 33.784 31.823 0.068 0.000 1.003 64 V HN 0.915 nan 8.190 nan 0.000 0.425 65 V N 6.329 126.205 119.914 -0.064 0.000 2.487 65 V HA 0.766 4.881 4.120 -0.009 0.000 0.298 65 V C -0.095 175.966 176.094 -0.055 0.000 1.028 65 V CA -0.079 62.138 62.300 -0.138 0.000 0.860 65 V CB 2.024 33.693 31.823 -0.256 0.000 0.991 65 V HN 1.101 nan 8.190 nan 0.000 0.427 66 S N 4.237 119.846 115.700 -0.151 0.000 2.599 66 S HA 0.890 5.355 4.470 -0.009 0.000 0.287 66 S C -1.388 173.066 174.600 -0.242 0.000 1.105 66 S CA -0.770 57.399 58.200 -0.052 0.000 0.899 66 S CB 1.974 65.187 63.200 0.021 0.000 1.100 66 S HN 0.437 nan 8.310 nan 0.000 0.482 67 Y N -0.481 119.852 120.300 0.056 0.000 2.605 67 Y HA 0.497 5.041 4.550 -0.010 0.000 0.343 67 Y C 0.588 176.497 175.900 0.016 0.000 1.036 67 Y CA -1.152 56.955 58.100 0.010 0.000 1.065 67 Y CB 2.169 40.646 38.460 0.028 0.000 1.288 67 Y HN 0.675 nan 8.280 nan 0.000 0.481 68 S N 1.130 116.931 115.700 0.168 0.000 3.456 68 S HA 0.342 4.806 4.470 -0.009 0.000 0.229 68 S C 0.804 175.456 174.600 0.086 0.000 1.416 68 S CA 0.583 58.843 58.200 0.101 0.000 1.197 68 S CB -0.821 62.418 63.200 0.066 0.000 1.201 68 S HN 0.990 nan 8.310 nan 0.000 0.479 69 G N -0.765 108.092 108.800 0.095 0.000 4.665 69 G HA2 0.123 4.078 3.960 -0.009 0.000 0.219 69 G HA3 0.123 4.078 3.960 -0.009 0.000 0.219 69 G C 0.280 175.204 174.900 0.040 0.000 0.664 69 G CA 0.097 45.228 45.100 0.051 0.000 0.907 69 G HN 0.413 nan 8.290 nan 0.000 0.689 70 S N -0.233 115.513 115.700 0.076 0.000 4.406 70 S HA 0.361 4.826 4.470 -0.009 0.000 0.160 70 S C 0.894 175.587 174.600 0.156 0.000 0.981 70 S CA 0.489 58.736 58.200 0.078 0.000 1.170 70 S CB -0.236 62.970 63.200 0.011 0.000 1.909 70 S HN 1.084 nan 8.310 nan 0.000 0.836 71 S N 2.999 118.842 115.700 0.238 0.000 2.784 71 S HA 0.117 4.582 4.470 -0.009 0.000 0.322 71 S C -0.043 174.724 174.600 0.277 0.000 1.234 71 S CA -0.272 58.125 58.200 0.329 0.000 1.064 71 S CB -0.237 63.351 63.200 0.647 0.000 0.787 71 S HN 0.362 nan 8.310 nan 0.000 0.506 72 S N 3.053 118.858 115.700 0.176 0.000 2.548 72 S HA 0.504 4.969 4.470 -0.009 0.000 0.277 72 S C 0.499 175.199 174.600 0.167 0.000 1.315 72 S CA -0.502 57.788 58.200 0.151 0.000 1.050 72 S CB 1.047 64.306 63.200 0.098 0.000 0.918 72 S HN 0.980 nan 8.310 nan 0.000 0.497 73 T N 1.654 116.305 114.554 0.161 0.000 2.893 73 T HA 0.637 4.982 4.350 -0.009 0.000 0.293 73 T C -0.804 173.949 174.700 0.087 0.000 1.027 73 T CA -0.503 61.687 62.100 0.149 0.000 0.988 73 T CB 1.485 70.498 68.868 0.242 0.000 1.043 73 T HN 0.446 nan 8.240 nan 0.000 0.461 74 T N 2.964 117.568 114.554 0.084 0.000 2.893 74 T HA 0.761 5.105 4.350 -0.009 0.000 0.291 74 T C -1.297 173.452 174.700 0.082 0.000 1.028 74 T CA -0.645 61.496 62.100 0.068 0.000 0.995 74 T CB 1.683 70.588 68.868 0.062 0.000 1.051 74 T HN 0.798 nan 8.240 nan 0.000 0.470 75 V N 1.572 121.536 119.914 0.084 0.000 3.012 75 V HA 0.834 4.949 4.120 -0.009 0.000 0.307 75 V C -1.318 174.849 176.094 0.122 0.000 1.166 75 V CA -0.204 62.160 62.300 0.107 0.000 0.974 75 V CB 2.486 34.376 31.823 0.113 0.000 1.040 75 V HN 0.941 nan 8.190 nan 0.000 0.428 76 S N 3.811 119.598 115.700 0.145 0.000 2.588 76 S HA 0.835 5.300 4.470 -0.009 0.000 0.275 76 S C -2.134 172.625 174.600 0.264 0.000 1.130 76 S CA -0.435 57.866 58.200 0.169 0.000 0.855 76 S CB 1.958 65.224 63.200 0.110 0.000 1.116 76 S HN 0.922 nan 8.310 nan 0.000 0.472 77 Y N 1.369 121.725 120.300 0.092 0.000 2.399 77 Y HA 0.343 4.888 4.550 -0.010 0.000 0.327 77 Y C -1.850 174.110 175.900 0.100 0.000 1.111 77 Y CA -1.035 57.119 58.100 0.091 0.000 1.047 77 Y CB 1.077 39.598 38.460 0.101 0.000 1.259 77 Y HN 0.538 nan 8.280 nan 0.000 0.434 78 D N 4.985 125.092 120.400 -0.488 0.000 2.317 78 D HA 0.446 5.081 4.640 -0.009 0.000 0.252 78 D C -0.943 175.008 176.300 -0.582 0.000 1.174 78 D CA 0.523 54.293 54.000 -0.383 0.000 0.866 78 D CB 1.770 42.424 40.800 -0.243 0.000 1.127 78 D HN 0.374 nan 8.370 nan 0.000 0.467 79 V N 2.162 121.953 119.914 -0.206 0.000 3.000 79 V HA 0.214 4.329 4.120 -0.009 0.000 0.300 79 V C -1.846 174.309 176.094 0.100 0.000 1.251 79 V CA -0.893 61.352 62.300 -0.091 0.000 0.972 79 V CB 2.618 34.464 31.823 0.038 0.000 1.065 79 V HN 0.377 nan 8.190 nan 0.000 0.431 80 D N 5.306 125.739 120.400 0.055 0.000 2.428 80 D HA 0.317 4.951 4.640 -0.009 0.000 0.221 80 D C 0.983 177.302 176.300 0.031 0.000 1.123 80 D CA -0.147 53.903 54.000 0.083 0.000 0.869 80 D CB 1.231 42.025 40.800 -0.009 0.000 1.032 80 D HN 0.561 nan 8.370 nan 0.000 0.506 81 L N 2.671 123.919 121.223 0.041 0.000 2.362 81 L HA -0.105 4.230 4.340 -0.009 0.000 0.219 81 L C 2.307 179.106 176.870 -0.118 0.000 1.134 81 L CA 1.269 56.072 54.840 -0.063 0.000 0.807 81 L CB -0.454 41.461 42.059 -0.239 0.000 0.927 81 L HN 0.503 nan 8.230 nan 0.000 0.447 82 T N -4.428 109.927 114.554 -0.331 0.000 3.007 82 T HA -0.140 4.205 4.350 -0.009 0.000 0.270 82 T C 1.304 175.561 174.700 -0.739 0.000 1.107 82 T CA 1.206 62.654 62.100 -1.086 0.000 1.118 82 T CB -0.464 67.661 68.868 -1.238 0.000 0.889 82 T HN 0.420 nan 8.240 nan 0.000 0.506 83 N N 0.002 118.512 118.700 -0.316 0.000 2.336 83 N HA 0.231 4.965 4.740 -0.009 0.000 0.189 83 N C 1.006 176.499 175.510 -0.028 0.000 1.113 83 N CA -0.035 52.918 53.050 -0.161 0.000 0.858 83 N CB 0.478 38.904 38.487 -0.101 0.000 0.970 83 N HN 0.221 nan 8.380 nan 0.000 0.471 84 V N 0.200 120.122 119.914 0.013 0.000 2.996 84 V HA 0.206 4.321 4.120 -0.009 0.000 0.235 84 V C 0.489 176.680 176.094 0.161 0.000 1.205 84 V CA 0.397 62.751 62.300 0.091 0.000 1.225 84 V CB 0.429 32.309 31.823 0.096 0.000 0.995 84 V HN 0.066 nan 8.190 nan 0.000 0.484 85 L N 1.962 123.322 121.223 0.229 0.000 2.375 85 L HA 0.436 4.771 4.340 -0.009 0.000 0.268 85 L C -2.257 174.934 176.870 0.535 0.000 1.058 85 L CA -1.803 53.226 54.840 0.315 0.000 0.803 85 L CB 1.139 43.374 42.059 0.292 0.000 1.212 85 L HN 0.102 nan 8.230 nan 0.000 0.451 86 P HA 0.013 nan 4.420 nan 0.000 0.272 86 P C -0.174 177.128 177.300 0.003 0.000 1.240 86 P CA -0.361 62.906 63.100 0.278 0.000 0.791 86 P CB 0.460 32.251 31.700 0.152 0.000 0.978 87 E N 0.009 119.845 120.200 -0.606 0.000 2.204 87 E HA -0.128 4.217 4.350 -0.009 0.000 0.194 87 E C -0.427 175.797 176.600 -0.625 0.000 0.989 87 E CA 0.671 56.216 56.400 -1.425 0.000 0.824 87 E CB -0.168 28.573 29.700 -1.598 0.000 0.756 87 E HN 0.374 nan 8.360 nan 0.000 0.477 88 W N 1.029 122.186 121.300 -0.239 0.000 2.573 88 W HA 0.462 5.117 4.660 -0.009 0.000 0.326 88 W C -0.510 175.962 176.519 -0.077 0.000 1.049 88 W CA -0.813 56.452 57.345 -0.134 0.000 1.220 88 W CB 1.913 31.263 29.460 -0.185 0.000 1.373 88 W HN -0.075 nan 8.180 nan 0.000 0.507 89 V N 0.207 120.243 119.914 0.203 0.000 3.181 89 V HA 0.680 4.795 4.120 -0.009 0.000 0.308 89 V C -0.701 175.426 176.094 0.055 0.000 1.214 89 V CA -1.839 60.513 62.300 0.088 0.000 1.053 89 V CB 2.079 33.917 31.823 0.026 0.000 1.069 89 V HN 0.586 nan 8.190 nan 0.000 0.441 90 R N 0.295 120.770 120.500 -0.041 0.000 2.732 90 R HA 0.863 5.198 4.340 -0.009 0.000 0.278 90 R C -0.913 175.231 176.300 -0.259 0.000 0.976 90 R CA -0.570 55.470 56.100 -0.100 0.000 0.963 90 R CB 2.205 32.433 30.300 -0.121 0.000 1.150 90 R HN 1.003 nan 8.270 nan 0.000 0.478 91 V N -1.271 118.468 119.914 -0.291 0.000 2.769 91 V HA 0.999 5.113 4.120 -0.009 0.000 0.312 91 V C -0.042 175.841 176.094 -0.351 0.000 1.058 91 V CA -0.437 61.565 62.300 -0.496 0.000 0.952 91 V CB 1.683 33.169 31.823 -0.562 0.000 1.019 91 V HN 0.901 nan 8.190 nan 0.000 0.445 92 G N 2.130 110.438 108.800 -0.820 0.000 2.645 92 G HA2 0.671 4.625 3.960 -0.009 0.000 0.292 92 G HA3 0.671 4.625 3.960 -0.009 0.000 0.292 92 G C -1.852 172.567 174.900 -0.802 0.000 1.415 92 G CA -1.025 43.645 45.100 -0.717 0.000 0.785 92 G HN 0.889 nan 8.290 nan 0.000 0.483 93 L N 0.708 121.600 121.223 -0.551 0.000 2.354 93 L HA 0.777 5.112 4.340 -0.009 0.000 0.269 93 L C 0.263 177.138 176.870 0.008 0.000 1.005 93 L CA -0.908 53.692 54.840 -0.400 0.000 0.819 93 L CB 2.353 43.912 42.059 -0.833 0.000 1.311 93 L HN 0.783 nan 8.230 nan 0.000 0.423 94 S N 1.055 116.746 115.700 -0.015 0.000 2.632 94 S HA 0.995 5.459 4.470 -0.009 0.000 0.289 94 S C -0.878 173.629 174.600 -0.156 0.000 1.115 94 S CA -0.532 57.607 58.200 -0.101 0.000 0.889 94 S CB 2.645 65.656 63.200 -0.315 0.000 1.116 94 S HN 0.932 nan 8.310 nan 0.000 0.486 95 A N 0.709 123.446 122.820 -0.139 0.000 2.608 95 A HA 0.917 5.231 4.320 -0.009 0.000 0.292 95 A C -0.478 177.057 177.584 -0.082 0.000 1.066 95 A CA -0.434 51.541 52.037 -0.103 0.000 0.676 95 A CB 1.103 20.050 19.000 -0.088 0.000 1.277 95 A HN 1.831 nan 8.150 nan 0.000 0.413 96 T N -1.408 113.116 114.554 -0.050 0.000 2.864 96 T HA 0.873 5.218 4.350 -0.009 0.000 0.299 96 T C -0.205 174.483 174.700 -0.020 0.000 1.166 96 T CA -0.033 62.040 62.100 -0.045 0.000 1.007 96 T CB 1.446 70.285 68.868 -0.048 0.000 1.219 96 T HN 1.851 nan 8.240 nan 0.000 0.506 97 T N -2.003 112.533 114.554 -0.029 0.000 2.907 97 T HA 0.896 5.241 4.350 -0.009 0.000 0.290 97 T C 0.438 175.100 174.700 -0.064 0.000 1.066 97 T CA -0.184 61.899 62.100 -0.028 0.000 1.012 97 T CB 1.699 70.558 68.868 -0.014 0.000 1.184 97 T HN 1.139 nan 8.240 nan 0.000 0.522 98 G N -0.441 108.297 108.800 -0.102 0.000 3.324 98 G HA2 0.407 4.362 3.960 -0.009 0.000 0.188 98 G HA3 0.407 4.362 3.960 -0.009 0.000 0.188 98 G C 0.510 175.293 174.900 -0.195 0.000 1.384 98 G CA -0.303 44.705 45.100 -0.152 0.000 0.841 98 G HN 0.737 nan 8.290 nan 0.000 0.758 99 L N -0.746 120.273 121.223 -0.340 0.000 2.095 99 L HA 0.283 4.618 4.340 -0.009 0.000 0.204 99 L C 0.444 177.056 176.870 -0.430 0.000 1.080 99 L CA 0.915 55.488 54.840 -0.444 0.000 0.759 99 L CB -0.172 41.435 42.059 -0.755 0.000 0.914 99 L HN 0.272 nan 8.230 nan 0.000 0.439 100 Y N 0.719 120.904 120.300 -0.191 0.000 2.458 100 Y HA 0.411 4.956 4.550 -0.009 0.000 0.322 100 Y C 0.257 176.094 175.900 -0.105 0.000 1.259 100 Y CA -1.324 56.691 58.100 -0.141 0.000 1.302 100 Y CB 0.754 39.110 38.460 -0.173 0.000 1.314 100 Y HN -0.004 nan 8.280 nan 0.000 0.509 101 K N 0.089 120.576 120.400 0.145 0.000 2.469 101 K HA 0.771 5.086 4.320 -0.009 0.000 0.268 101 K C -1.711 174.933 176.600 0.074 0.000 1.027 101 K CA -0.982 55.349 56.287 0.072 0.000 0.893 101 K CB 3.430 35.959 32.500 0.049 0.000 1.460 101 K HN 0.798 nan 8.250 nan 0.000 0.449 102 E N -0.304 119.935 120.200 0.064 0.000 2.392 102 E HA 0.125 4.470 4.350 -0.009 0.000 0.281 102 E C -1.336 175.308 176.600 0.073 0.000 1.088 102 E CA -0.963 55.483 56.400 0.077 0.000 0.850 102 E CB 1.117 30.880 29.700 0.104 0.000 1.267 102 E HN 0.724 nan 8.360 nan 0.000 0.438 103 T N 0.317 114.922 114.554 0.084 0.000 2.913 103 T HA 0.343 4.687 4.350 -0.009 0.000 0.297 103 T C 0.038 174.804 174.700 0.110 0.000 1.029 103 T CA -0.696 61.453 62.100 0.082 0.000 1.104 103 T CB 0.398 69.319 68.868 0.088 0.000 0.964 103 T HN 0.452 nan 8.240 nan 0.000 0.532 104 N N 2.289 121.037 118.700 0.079 0.000 2.813 104 N HA 0.198 4.932 4.740 -0.009 0.000 0.282 104 N C -0.843 174.706 175.510 0.065 0.000 1.748 104 N CA -0.327 52.773 53.050 0.083 0.000 0.860 104 N CB 1.250 39.747 38.487 0.018 0.000 1.204 104 N HN 0.648 nan 8.380 nan 0.000 0.490 105 T N 1.452 116.083 114.554 0.128 0.000 2.817 105 T HA 0.383 4.728 4.350 -0.009 0.000 0.293 105 T C 0.617 175.417 174.700 0.166 0.000 0.964 105 T CA -0.178 61.985 62.100 0.105 0.000 1.085 105 T CB 1.288 70.231 68.868 0.125 0.000 0.921 105 T HN 0.082 nan 8.240 nan 0.000 0.502 106 I N 4.337 124.955 120.570 0.081 0.000 2.354 106 I HA 0.253 4.418 4.170 -0.009 0.000 0.292 106 I C 0.451 176.761 176.117 0.322 0.000 0.989 106 I CA -0.648 60.764 61.300 0.187 0.000 1.188 106 I CB 1.470 39.455 38.000 -0.025 0.000 1.342 106 I HN 0.541 nan 8.210 nan 0.000 0.457 107 L N 4.360 125.835 121.223 0.421 0.000 2.408 107 L HA 0.123 4.457 4.340 -0.009 0.000 0.215 107 L C 0.771 177.959 176.870 0.530 0.000 1.081 107 L CA 0.732 55.822 54.840 0.417 0.000 0.840 107 L CB -0.092 42.123 42.059 0.262 0.000 1.002 107 L HN 0.808 nan 8.230 nan 0.000 0.468 108 S N -2.878 113.180 115.700 0.596 0.000 2.567 108 S HA 0.550 5.015 4.470 -0.009 0.000 0.270 108 S C -2.052 173.002 174.600 0.758 0.000 1.152 108 S CA -0.785 57.731 58.200 0.527 0.000 0.835 108 S CB 1.707 65.094 63.200 0.311 0.000 1.115 108 S HN 0.088 nan 8.310 nan 0.000 0.459 109 W N 2.235 123.834 121.300 0.498 0.000 3.624 109 W HA 0.676 5.329 4.660 -0.012 0.000 0.312 109 W C -1.405 175.319 176.519 0.341 0.000 1.203 109 W CA -0.198 57.480 57.345 0.555 0.000 1.225 109 W CB 1.412 31.356 29.460 0.806 0.000 1.321 109 W HN 1.343 nan 8.180 nan 0.000 0.506 110 S N 4.546 120.391 115.700 0.242 0.000 2.599 110 S HA 0.913 5.377 4.470 -0.009 0.000 0.287 110 S C -1.601 172.733 174.600 -0.444 0.000 1.105 110 S CA -0.649 57.365 58.200 -0.310 0.000 0.899 110 S CB 2.810 65.965 63.200 -0.077 0.000 1.100 110 S HN 0.803 nan 8.310 nan 0.000 0.482 111 F N 0.318 119.576 119.950 -1.153 0.000 2.650 111 F HA 0.642 5.165 4.527 -0.008 0.000 0.310 111 F C -1.451 173.980 175.800 -0.616 0.000 1.112 111 F CA -0.003 57.459 58.000 -0.898 0.000 0.986 111 F CB 1.936 40.042 39.000 -1.489 0.000 1.285 111 F HN 0.754 nan 8.300 nan 0.000 0.440 112 T N 3.660 117.561 114.554 -1.089 0.000 2.881 112 T HA 0.552 4.897 4.350 -0.009 0.000 0.290 112 T C -1.371 172.766 174.700 -0.938 0.000 1.000 112 T CA -0.706 60.974 62.100 -0.699 0.000 0.978 112 T CB 1.654 70.332 68.868 -0.318 0.000 0.997 112 T HN 0.608 nan 8.240 nan 0.000 0.443 113 S N 2.363 117.759 115.700 -0.506 0.000 2.513 113 S HA 0.738 5.202 4.470 -0.009 0.000 0.299 113 S C -1.216 173.368 174.600 -0.026 0.000 1.087 113 S CA -0.773 57.338 58.200 -0.148 0.000 1.012 113 S CB 0.789 64.086 63.200 0.162 0.000 1.044 113 S HN 0.586 nan 8.310 nan 0.000 0.485 114 K N 2.685 123.091 120.400 0.010 0.000 2.426 114 K HA 0.580 4.894 4.320 -0.009 0.000 0.251 114 K C -1.488 175.121 176.600 0.015 0.000 0.941 114 K CA -0.729 55.557 56.287 -0.000 0.000 0.808 114 K CB 1.892 34.372 32.500 -0.033 0.000 1.265 114 K HN 0.511 nan 8.250 nan 0.000 0.432 115 L N 3.060 124.276 121.223 -0.012 0.000 2.372 115 L HA 0.441 4.776 4.340 -0.009 0.000 0.273 115 L C -0.607 176.246 176.870 -0.028 0.000 0.989 115 L CA -0.677 54.143 54.840 -0.034 0.000 0.841 115 L CB 1.510 43.506 42.059 -0.104 0.000 1.225 115 L HN 0.434 nan 8.230 nan 0.000 0.414 116 K N 1.671 122.058 120.400 -0.021 0.000 2.156 116 K HA 0.774 5.089 4.320 -0.009 0.000 0.250 116 K C -0.465 176.125 176.600 -0.017 0.000 0.955 116 K CA -0.542 55.732 56.287 -0.021 0.000 0.855 116 K CB 2.777 35.260 32.500 -0.028 0.000 1.101 116 K HN 0.444 nan 8.250 nan 0.000 0.434 117 T N -0.207 114.339 114.554 -0.014 0.000 2.627 117 T HA 0.120 4.464 4.350 -0.009 0.000 0.294 117 T C -0.955 173.739 174.700 -0.009 0.000 1.230 117 T CA -0.677 61.418 62.100 -0.008 0.000 1.084 117 T CB 0.401 69.267 68.868 -0.003 0.000 1.693 117 T HN 0.603 nan 8.240 nan 0.000 0.465 118 N N 1.422 120.119 118.700 -0.005 0.000 2.906 118 N HA 0.408 5.142 4.740 -0.009 0.000 0.282 118 N C -0.836 174.671 175.510 -0.006 0.000 1.293 118 N CA -0.058 52.989 53.050 -0.005 0.000 1.059 118 N CB 0.230 38.716 38.487 -0.002 0.000 1.388 118 N HN 0.410 nan 8.380 nan 0.000 0.533 119 S N -0.707 114.988 115.700 -0.009 0.000 2.567 119 S HA 0.247 4.711 4.470 -0.009 0.000 0.270 119 S C 0.670 175.261 174.600 -0.015 0.000 1.152 119 S CA -0.918 57.276 58.200 -0.009 0.000 0.835 119 S CB 0.372 63.569 63.200 -0.005 0.000 1.115 119 S HN 0.246 nan 8.310 nan 0.000 0.459 120 I N 1.035 121.595 120.570 -0.016 0.000 2.756 120 I HA 0.308 4.472 4.170 -0.009 0.000 0.262 120 I C 0.958 177.063 176.117 -0.020 0.000 1.225 120 I CA 0.751 62.038 61.300 -0.021 0.000 1.472 120 I CB -0.573 37.414 38.000 -0.022 0.000 1.094 120 I HN 0.503 nan 8.210 nan 0.000 0.454 121 A N 2.041 124.854 122.820 -0.013 0.000 2.347 121 A HA 0.189 4.503 4.320 -0.009 0.000 0.287 121 A C -0.190 177.390 177.584 -0.007 0.000 1.199 121 A CA -0.395 51.637 52.037 -0.008 0.000 0.851 121 A CB -0.213 18.787 19.000 -0.001 0.000 1.118 121 A HN 0.240 nan 8.150 nan 0.000 0.525 122 D N 2.204 122.598 120.400 -0.009 0.000 2.548 122 D HA 0.148 4.783 4.640 -0.009 0.000 0.231 122 D C 1.481 177.784 176.300 0.004 0.000 1.142 122 D CA 1.090 55.086 54.000 -0.007 0.000 0.866 122 D CB 0.961 41.757 40.800 -0.006 0.000 1.190 122 D HN 0.596 nan 8.370 nan 0.000 0.469 123 A N 3.575 126.395 122.820 0.000 0.000 2.015 123 A HA -0.103 4.212 4.320 -0.009 0.000 0.219 123 A C 0.661 178.258 177.584 0.022 0.000 1.163 123 A CA 1.148 53.190 52.037 0.008 0.000 0.646 123 A CB 0.085 19.080 19.000 -0.008 0.000 0.806 123 A HN 0.593 nan 8.150 nan 0.000 0.448 124 N N -3.015 115.693 118.700 0.014 0.000 2.815 124 N HA 0.555 5.290 4.740 -0.009 0.000 0.253 124 N C -1.409 174.121 175.510 0.034 0.000 1.202 124 N CA 0.367 53.441 53.050 0.039 0.000 0.925 124 N CB 1.668 40.187 38.487 0.054 0.000 1.622 124 N HN 0.343 nan 8.380 nan 0.000 0.497 125 A N 0.742 123.597 122.820 0.058 0.000 2.539 125 A HA 0.842 5.156 4.320 -0.009 0.000 0.296 125 A C -1.750 175.896 177.584 0.103 0.000 1.073 125 A CA -0.491 51.576 52.037 0.051 0.000 0.700 125 A CB 1.609 20.621 19.000 0.019 0.000 1.296 125 A HN 0.498 nan 8.150 nan 0.000 0.405 126 L N 1.506 122.796 121.223 0.112 0.000 2.470 126 L HA 0.764 5.099 4.340 -0.009 0.000 0.268 126 L C -1.197 175.741 176.870 0.113 0.000 0.964 126 L CA -0.054 54.891 54.840 0.175 0.000 0.839 126 L CB 2.014 44.248 42.059 0.291 0.000 1.276 126 L HN 0.987 nan 8.230 nan 0.000 0.403 127 H N 4.112 123.159 119.070 -0.038 0.000 2.771 127 H HA 0.765 5.316 4.556 -0.009 0.000 0.361 127 H C -1.784 173.420 175.328 -0.207 0.000 1.108 127 H CA -0.654 55.271 56.048 -0.205 0.000 1.201 127 H CB 1.505 31.149 29.762 -0.195 0.000 1.681 127 H HN 0.492 nan 8.280 nan 0.000 0.534 128 F N 1.410 120.634 119.950 -1.209 0.000 2.599 128 F HA 0.751 5.274 4.527 -0.007 0.000 0.311 128 F C -1.185 173.741 175.800 -1.458 0.000 1.076 128 F CA -1.041 56.153 58.000 -1.343 0.000 0.937 128 F CB 1.823 39.939 39.000 -1.474 0.000 1.282 128 F HN 0.529 nan 8.300 nan 0.000 0.460 129 S N 1.868 117.004 115.700 -0.939 0.000 2.572 129 S HA 0.753 5.218 4.470 -0.009 0.000 0.274 129 S C -1.885 172.379 174.600 -0.560 0.000 1.150 129 S CA -0.521 57.302 58.200 -0.629 0.000 0.944 129 S CB 0.529 63.579 63.200 -0.250 0.000 1.071 129 S HN 0.595 nan 8.310 nan 0.000 0.479 130 F N 3.683 123.622 119.950 -0.017 0.000 2.507 130 F HA 0.488 5.010 4.527 -0.008 0.000 0.328 130 F C 0.938 176.634 175.800 -0.173 0.000 1.136 130 F CA -0.936 56.951 58.000 -0.188 0.000 0.930 130 F CB 1.828 40.549 39.000 -0.466 0.000 1.166 130 F HN 0.474 nan 8.300 nan 0.000 0.436 131 N N 1.959 120.676 118.700 0.029 0.000 2.236 131 N HA 0.035 4.770 4.740 -0.009 0.000 0.196 131 N C -0.553 174.959 175.510 0.003 0.000 1.114 131 N CA 0.229 53.306 53.050 0.046 0.000 0.859 131 N CB 0.474 38.993 38.487 0.054 0.000 0.982 131 N HN 0.758 nan 8.380 nan 0.000 0.493 132 Q N -1.222 118.494 119.800 -0.140 0.000 2.633 132 Q HA 0.355 4.689 4.340 -0.009 0.000 0.289 132 Q C -1.740 174.023 176.000 -0.395 0.000 0.940 132 Q CA -0.750 54.982 55.803 -0.119 0.000 0.785 132 Q CB 0.744 29.494 28.738 0.020 0.000 1.467 132 Q HN -0.152 nan 8.270 nan 0.000 0.401 133 F N 0.510 120.507 119.950 0.080 0.000 2.467 133 F HA 0.447 4.968 4.527 -0.009 0.000 0.336 133 F C 0.481 176.280 175.800 -0.001 0.000 1.123 133 F CA -0.569 57.429 58.000 -0.005 0.000 0.964 133 F CB 2.464 41.451 39.000 -0.022 0.000 1.136 133 F HN 0.481 nan 8.300 nan 0.000 0.447 134 T N 1.607 116.230 114.554 0.115 0.000 2.860 134 T HA 0.010 4.354 4.350 -0.009 0.000 0.299 134 T C 1.214 175.959 174.700 0.074 0.000 1.045 134 T CA -0.058 62.085 62.100 0.073 0.000 1.071 134 T CB 1.016 69.904 68.868 0.035 0.000 0.985 134 T HN 0.688 nan 8.240 nan 0.000 0.537 135 Q N 0.799 120.629 119.800 0.050 0.000 2.226 135 Q HA -0.020 4.314 4.340 -0.009 0.000 0.204 135 Q C 0.486 176.498 176.000 0.020 0.000 0.975 135 Q CA 0.960 56.785 55.803 0.036 0.000 0.866 135 Q CB 0.102 28.856 28.738 0.026 0.000 0.915 135 Q HN 0.355 nan 8.270 nan 0.000 0.440 136 N N 0.301 119.008 118.700 0.013 0.000 2.804 136 N HA 0.150 4.885 4.740 -0.009 0.000 0.251 136 N C -2.803 172.701 175.510 -0.011 0.000 1.250 136 N CA -2.099 50.949 53.050 -0.003 0.000 0.820 136 N CB 1.123 39.604 38.487 -0.010 0.000 1.156 136 N HN -0.133 nan 8.380 nan 0.000 0.512 137 P HA 0.163 nan 4.420 nan 0.000 0.268 137 P C -0.079 177.188 177.300 -0.055 0.000 1.541 137 P CA -0.109 62.974 63.100 -0.028 0.000 1.093 137 P CB 0.505 32.198 31.700 -0.011 0.000 1.551 138 K N 1.548 121.901 120.400 -0.078 0.000 2.439 138 K HA -0.078 4.237 4.320 -0.009 0.000 0.197 138 K C 0.689 177.146 176.600 -0.238 0.000 1.041 138 K CA 1.000 57.202 56.287 -0.142 0.000 0.970 138 K CB 0.028 32.430 32.500 -0.164 0.000 0.773 138 K HN 0.464 nan 8.250 nan 0.000 0.479 139 D N 0.111 120.413 120.400 -0.163 0.000 2.342 139 D HA 0.028 4.663 4.640 -0.009 0.000 0.221 139 D C 0.260 176.468 176.300 -0.153 0.000 1.101 139 D CA 0.034 53.906 54.000 -0.214 0.000 0.837 139 D CB 0.043 40.810 40.800 -0.054 0.000 0.938 139 D HN 0.026 nan 8.370 nan 0.000 0.508 140 L N 0.374 121.572 121.223 -0.041 0.000 2.342 140 L HA 0.482 4.817 4.340 -0.009 0.000 0.271 140 L C -0.239 176.668 176.870 0.063 0.000 1.008 140 L CA -1.149 53.697 54.840 0.011 0.000 0.818 140 L CB 2.562 44.623 42.059 0.004 0.000 1.296 140 L HN -0.197 nan 8.230 nan 0.000 0.427 141 I N 3.861 124.442 120.570 0.018 0.000 2.307 141 I HA 0.258 4.422 4.170 -0.009 0.000 0.289 141 I C -0.337 175.771 176.117 -0.016 0.000 1.021 141 I CA -0.291 61.000 61.300 -0.015 0.000 1.224 141 I CB 0.946 38.877 38.000 -0.114 0.000 1.376 141 I HN 0.292 nan 8.210 nan 0.000 0.470 142 L N 7.345 128.558 121.223 -0.017 0.000 2.281 142 L HA 0.386 4.721 4.340 -0.009 0.000 0.285 142 L C -0.063 176.787 176.870 -0.034 0.000 1.074 142 L CA -0.320 54.501 54.840 -0.032 0.000 0.817 142 L CB 0.649 42.685 42.059 -0.039 0.000 1.168 142 L HN 0.581 nan 8.230 nan 0.000 0.434 143 Q N 1.778 121.556 119.800 -0.037 0.000 2.345 143 Q HA 0.590 4.924 4.340 -0.009 0.000 0.268 143 Q C 0.557 176.528 176.000 -0.049 0.000 1.054 143 Q CA -0.116 55.663 55.803 -0.040 0.000 0.835 143 Q CB 2.499 31.219 28.738 -0.031 0.000 1.339 143 Q HN 0.824 nan 8.270 nan 0.000 0.447 144 G N 2.265 111.035 108.800 -0.050 0.000 2.556 144 G HA2 -0.316 3.638 3.960 -0.009 0.000 0.283 144 G HA3 -0.316 3.638 3.960 -0.009 0.000 0.283 144 G C -0.061 174.810 174.900 -0.049 0.000 1.177 144 G CA 0.346 45.414 45.100 -0.053 0.000 0.978 144 G HN 0.734 nan 8.290 nan 0.000 0.554 145 D N 1.976 122.344 120.400 -0.053 0.000 2.340 145 D HA 0.457 5.092 4.640 -0.009 0.000 0.220 145 D C 1.364 177.633 176.300 -0.053 0.000 1.039 145 D CA 0.912 54.884 54.000 -0.047 0.000 0.866 145 D CB -0.163 40.610 40.800 -0.045 0.000 0.913 145 D HN 0.861 nan 8.370 nan 0.000 0.523 146 A N 0.947 123.729 122.820 -0.063 0.000 2.488 146 A HA 0.471 4.786 4.320 -0.009 0.000 0.249 146 A C 0.840 178.380 177.584 -0.072 0.000 1.083 146 A CA 0.070 52.059 52.037 -0.081 0.000 0.768 146 A CB 0.123 19.065 19.000 -0.097 0.000 1.017 146 A HN 0.180 nan 8.150 nan 0.000 0.496 147 T N -1.028 113.478 114.554 -0.079 0.000 2.816 147 T HA 0.769 5.114 4.350 -0.009 0.000 0.299 147 T C -0.254 174.400 174.700 -0.077 0.000 1.230 147 T CA -0.065 61.999 62.100 -0.061 0.000 1.007 147 T CB 1.296 70.142 68.868 -0.037 0.000 1.289 147 T HN 1.224 nan 8.240 nan 0.000 0.508 148 T N -0.452 114.076 114.554 -0.044 0.000 2.925 148 T HA 0.731 5.076 4.350 -0.009 0.000 0.285 148 T C -0.709 173.999 174.700 0.013 0.000 1.021 148 T CA -0.679 61.410 62.100 -0.017 0.000 1.042 148 T CB 1.355 70.245 68.868 0.037 0.000 1.037 148 T HN 0.924 nan 8.240 nan 0.000 0.481 149 D N 0.045 120.465 120.400 0.034 0.000 2.616 149 D HA 0.361 4.995 4.640 -0.009 0.000 0.260 149 D C 1.416 177.748 176.300 0.053 0.000 1.158 149 D CA -0.401 53.620 54.000 0.036 0.000 1.085 149 D CB 0.503 41.323 40.800 0.034 0.000 1.222 149 D HN 0.499 nan 8.370 nan 0.000 0.626 150 S N -1.430 114.297 115.700 0.045 0.000 2.461 150 S HA -0.095 4.370 4.470 -0.009 0.000 0.228 150 S C 0.738 175.372 174.600 0.056 0.000 1.005 150 S CA 0.440 58.667 58.200 0.045 0.000 0.942 150 S CB -0.378 62.843 63.200 0.035 0.000 0.776 150 S HN 0.425 nan 8.310 nan 0.000 0.514 151 D N 1.643 122.082 120.400 0.065 0.000 2.363 151 D HA 0.194 4.829 4.640 -0.009 0.000 0.226 151 D C 1.424 177.786 176.300 0.104 0.000 1.020 151 D CA 0.890 54.936 54.000 0.077 0.000 0.892 151 D CB -0.150 40.697 40.800 0.078 0.000 0.900 151 D HN 0.648 nan 8.370 nan 0.000 0.531 152 G N 0.900 109.772 108.800 0.120 0.000 2.132 152 G HA2 -0.241 3.714 3.960 -0.009 0.000 0.234 152 G HA3 -0.241 3.714 3.960 -0.009 0.000 0.234 152 G C 0.146 175.216 174.900 0.285 0.000 0.989 152 G CA -0.376 44.826 45.100 0.170 0.000 0.676 152 G HN 0.197 nan 8.290 nan 0.000 0.522 153 N N -0.443 118.389 118.700 0.221 0.000 2.466 153 N HA 0.618 5.353 4.740 -0.009 0.000 0.294 153 N C -0.460 175.088 175.510 0.063 0.000 1.129 153 N CA -0.663 52.528 53.050 0.234 0.000 0.931 153 N CB 1.755 40.333 38.487 0.151 0.000 1.193 153 N HN 0.247 nan 8.380 nan 0.000 0.500 154 L N 1.694 122.796 121.223 -0.202 0.000 2.255 154 L HA 0.301 4.636 4.340 -0.009 0.000 0.289 154 L C -0.340 176.390 176.870 -0.234 0.000 1.046 154 L CA -0.121 54.429 54.840 -0.482 0.000 0.816 154 L CB 0.217 41.572 42.059 -1.173 0.000 1.197 154 L HN 0.299 nan 8.230 nan 0.000 0.427 155 E N 6.082 126.197 120.200 -0.142 0.000 2.014 155 E HA 0.161 4.506 4.350 -0.009 0.000 0.275 155 E C 0.817 177.357 176.600 -0.100 0.000 0.997 155 E CA -0.104 56.250 56.400 -0.077 0.000 0.804 155 E CB 1.380 31.058 29.700 -0.037 0.000 1.090 155 E HN 0.756 nan 8.360 nan 0.000 0.401 156 L N 1.416 122.574 121.223 -0.108 0.000 2.156 156 L HA -0.075 4.260 4.340 -0.009 0.000 0.208 156 L C 1.315 178.137 176.870 -0.080 0.000 1.095 156 L CA 1.063 55.831 54.840 -0.119 0.000 0.770 156 L CB -0.135 41.839 42.059 -0.142 0.000 0.914 156 L HN 0.371 nan 8.230 nan 0.000 0.439 157 T N -3.266 111.257 114.554 -0.053 0.000 2.942 157 T HA 0.377 4.722 4.350 -0.009 0.000 0.289 157 T C -0.344 174.340 174.700 -0.026 0.000 1.044 157 T CA -1.005 61.072 62.100 -0.039 0.000 1.023 157 T CB 2.323 71.174 68.868 -0.027 0.000 1.123 157 T HN -0.247 nan 8.240 nan 0.000 0.512 158 K N 0.788 121.173 120.400 -0.024 0.000 2.451 158 K HA 0.411 4.725 4.320 -0.009 0.000 0.280 158 K C -1.073 175.524 176.600 -0.005 0.000 1.020 158 K CA -0.013 56.264 56.287 -0.017 0.000 1.008 158 K CB -0.193 32.296 32.500 -0.019 0.000 0.917 158 K HN 0.546 nan 8.250 nan 0.000 0.478 159 V N 3.861 123.774 119.914 -0.002 0.000 2.735 159 V HA 0.337 4.452 4.120 -0.009 0.000 0.310 159 V C -0.214 175.884 176.094 0.006 0.000 1.061 159 V CA -0.753 61.551 62.300 0.008 0.000 0.913 159 V CB 1.918 33.749 31.823 0.014 0.000 1.005 159 V HN 1.036 nan 8.190 nan 0.000 0.428 160 S N 2.582 118.287 115.700 0.009 0.000 2.617 160 S HA 0.077 4.541 4.470 -0.009 0.000 0.255 160 S C 1.517 176.122 174.600 0.010 0.000 1.318 160 S CA 0.247 58.452 58.200 0.007 0.000 0.978 160 S CB 0.724 63.929 63.200 0.009 0.000 0.961 160 S HN 1.049 nan 8.310 nan 0.000 0.582 161 S N 1.077 116.783 115.700 0.009 0.000 2.400 161 S HA -0.161 4.303 4.470 -0.009 0.000 0.232 161 S C 1.889 176.498 174.600 0.014 0.000 1.025 161 S CA 1.219 59.426 58.200 0.011 0.000 0.993 161 S CB -1.352 61.853 63.200 0.009 0.000 0.808 161 S HN 1.002 nan 8.310 nan 0.000 0.478 162 S N 0.770 116.478 115.700 0.014 0.000 2.522 162 S HA 0.404 4.869 4.470 -0.009 0.000 0.227 162 S C 1.629 176.241 174.600 0.020 0.000 0.986 162 S CA 0.422 58.632 58.200 0.016 0.000 0.929 162 S CB -0.478 62.731 63.200 0.015 0.000 0.769 162 S HN 1.304 nan 8.310 nan 0.000 0.529 163 G N 0.757 109.569 108.800 0.021 0.000 2.159 163 G HA2 -0.230 3.725 3.960 -0.009 0.000 0.227 163 G HA3 -0.230 3.725 3.960 -0.009 0.000 0.227 163 G C 0.050 174.966 174.900 0.027 0.000 0.986 163 G CA 0.070 45.185 45.100 0.026 0.000 0.651 163 G HN 0.764 nan 8.290 nan 0.000 0.523 164 S N 2.445 118.158 115.700 0.022 0.000 2.505 164 S HA 0.576 5.041 4.470 -0.009 0.000 0.276 164 S C -1.647 172.966 174.600 0.023 0.000 1.274 164 S CA -0.830 57.384 58.200 0.023 0.000 1.053 164 S CB 1.080 64.291 63.200 0.019 0.000 0.919 164 S HN 0.303 nan 8.310 nan 0.000 0.490 165 P HA 0.157 nan 4.420 nan 0.000 0.271 165 P C -0.946 176.366 177.300 0.020 0.000 1.216 165 P CA -0.350 62.766 63.100 0.026 0.000 0.776 165 P CB 0.547 32.269 31.700 0.038 0.000 0.881 166 Q N 1.004 120.810 119.800 0.010 0.000 2.226 166 Q HA 0.527 4.862 4.340 -0.009 0.000 0.256 166 Q C 0.767 176.765 176.000 -0.003 0.000 0.962 166 Q CA -0.523 55.281 55.803 0.003 0.000 0.887 166 Q CB 1.606 30.341 28.738 -0.005 0.000 1.282 166 Q HN 0.551 nan 8.270 nan 0.000 0.449 167 G N -0.153 108.641 108.800 -0.011 0.000 2.588 167 G HA2 0.305 4.260 3.960 -0.009 0.000 0.281 167 G HA3 0.305 4.260 3.960 -0.009 0.000 0.281 167 G C -0.244 174.630 174.900 -0.043 0.000 1.236 167 G CA -0.225 44.857 45.100 -0.030 0.000 0.969 167 G HN 0.655 nan 8.290 nan 0.000 0.504 168 S N -1.885 113.777 115.700 -0.062 0.000 3.581 168 S HA -0.179 4.286 4.470 -0.009 0.000 0.354 168 S C 0.428 174.998 174.600 -0.051 0.000 1.059 168 S CA 1.008 59.171 58.200 -0.062 0.000 1.060 168 S CB -1.626 61.539 63.200 -0.058 0.000 0.908 168 S HN 1.205 nan 8.310 nan 0.000 0.475 169 S N -0.329 115.343 115.700 -0.047 0.000 2.568 169 S HA 0.838 5.303 4.470 -0.009 0.000 0.302 169 S C -0.560 174.009 174.600 -0.052 0.000 1.082 169 S CA -0.130 58.043 58.200 -0.044 0.000 1.009 169 S CB 2.164 65.344 63.200 -0.035 0.000 1.069 169 S HN 0.905 nan 8.310 nan 0.000 0.500 170 V N 2.767 122.647 119.914 -0.058 0.000 2.888 170 V HA 0.935 5.049 4.120 -0.009 0.000 0.309 170 V C -0.209 175.840 176.094 -0.075 0.000 1.114 170 V CA 0.393 62.650 62.300 -0.073 0.000 0.940 170 V CB 1.586 33.359 31.823 -0.082 0.000 1.021 170 V HN 1.225 nan 8.190 nan 0.000 0.426 171 G N 5.366 114.114 108.800 -0.087 0.000 2.718 171 G HA2 0.784 4.738 3.960 -0.009 0.000 0.295 171 G HA3 0.784 4.738 3.960 -0.009 0.000 0.295 171 G C -1.724 173.122 174.900 -0.091 0.000 1.421 171 G CA -0.892 44.158 45.100 -0.083 0.000 0.902 171 G HN 0.814 nan 8.290 nan 0.000 0.501 172 R N -0.651 119.809 120.500 -0.067 0.000 2.774 172 R HA 0.801 5.136 4.340 -0.009 0.000 0.272 172 R C -1.176 175.105 176.300 -0.033 0.000 1.000 172 R CA -1.011 55.075 56.100 -0.022 0.000 0.906 172 R CB 2.606 32.948 30.300 0.069 0.000 1.227 172 R HN 0.842 nan 8.270 nan 0.000 0.468 173 A N 2.075 124.868 122.820 -0.045 0.000 2.353 173 A HA 0.570 4.884 4.320 -0.009 0.000 0.299 173 A C -1.373 176.238 177.584 0.045 0.000 1.089 173 A CA -0.641 51.382 52.037 -0.023 0.000 0.736 173 A CB 0.902 19.853 19.000 -0.081 0.000 1.195 173 A HN 0.289 nan 8.150 nan 0.000 0.447 174 L N 2.208 123.466 121.223 0.058 0.000 2.322 174 L HA 0.517 4.852 4.340 -0.009 0.000 0.279 174 L C 0.059 177.011 176.870 0.136 0.000 1.036 174 L CA -0.704 54.170 54.840 0.057 0.000 0.807 174 L CB 0.652 42.669 42.059 -0.069 0.000 1.226 174 L HN 0.703 nan 8.230 nan 0.000 0.433 175 F N 1.331 121.274 119.950 -0.011 0.000 2.553 175 F HA -0.026 4.497 4.527 -0.006 0.000 0.356 175 F C 1.128 176.859 175.800 -0.114 0.000 1.142 175 F CA 0.270 58.120 58.000 -0.249 0.000 1.322 175 F CB 0.438 39.014 39.000 -0.708 0.000 1.126 175 F HN 0.516 nan 8.300 nan 0.000 0.599 176 Y N 3.929 123.560 120.300 -1.115 0.000 2.200 176 Y HA 0.135 4.679 4.550 -0.010 0.000 0.290 176 Y C 1.192 176.791 175.900 -0.503 0.000 1.137 176 Y CA 1.255 58.951 58.100 -0.673 0.000 1.163 176 Y CB -0.478 37.596 38.460 -0.642 0.000 0.988 176 Y HN 0.579 nan 8.280 nan 0.000 0.518 177 A N 1.415 123.964 122.820 -0.452 0.000 2.366 177 A HA 0.354 4.668 4.320 -0.009 0.000 0.272 177 A C -2.423 175.245 177.584 0.141 0.000 1.135 177 A CA -1.466 50.575 52.037 0.007 0.000 0.804 177 A CB -0.389 18.745 19.000 0.223 0.000 1.064 177 A HN 0.167 nan 8.150 nan 0.000 0.499 178 P HA 0.229 nan 4.420 nan 0.000 0.269 178 P C -0.753 176.799 177.300 0.421 0.000 1.217 178 P CA 0.059 63.285 63.100 0.210 0.000 0.783 178 P CB 0.557 32.335 31.700 0.130 0.000 0.898 179 V N 1.576 121.737 119.914 0.411 0.000 2.656 179 V HA 0.218 4.332 4.120 -0.009 0.000 0.307 179 V C -0.241 175.943 176.094 0.149 0.000 1.051 179 V CA -0.491 62.008 62.300 0.333 0.000 0.893 179 V CB 1.554 33.540 31.823 0.271 0.000 0.999 179 V HN 0.563 nan 8.190 nan 0.000 0.426 180 H N 3.541 122.395 119.070 -0.360 0.000 2.820 180 H HA 0.335 4.886 4.556 -0.009 0.000 0.278 180 H C 0.582 175.662 175.328 -0.413 0.000 1.142 180 H CA -0.438 55.011 56.048 -0.998 0.000 1.346 180 H CB 1.142 30.085 29.762 -1.364 0.000 1.438 180 H HN 0.665 nan 8.280 nan 0.000 0.473 181 I N 6.226 126.703 120.570 -0.154 0.000 3.228 181 I HA 0.048 4.213 4.170 -0.009 0.000 0.279 181 I C -0.247 175.968 176.117 0.164 0.000 1.221 181 I CA 0.170 61.520 61.300 0.084 0.000 1.458 181 I CB 0.191 38.291 38.000 0.166 0.000 1.105 181 I HN 0.545 nan 8.210 nan 0.000 0.445 182 W N -0.563 120.671 121.300 -0.110 0.000 2.988 182 W HA 0.633 5.287 4.660 -0.010 0.000 0.355 182 W C -1.325 175.008 176.519 -0.310 0.000 1.233 182 W CA -0.675 56.581 57.345 -0.148 0.000 1.176 182 W CB 0.825 30.281 29.460 -0.006 0.000 1.477 182 W HN -0.299 nan 8.180 nan 0.000 0.582 183 E N 0.675 121.005 120.200 0.216 0.000 2.388 183 E HA 0.126 4.471 4.350 -0.009 0.000 0.289 183 E C 0.181 176.963 176.600 0.303 0.000 0.944 183 E CA -0.126 56.268 56.400 -0.011 0.000 0.792 183 E CB 2.765 32.222 29.700 -0.405 0.000 1.239 183 E HN 0.483 nan 8.360 nan 0.000 0.412 184 S N 1.991 117.909 115.700 0.364 0.000 2.399 184 S HA -0.242 4.223 4.470 -0.009 0.000 0.235 184 S C 1.388 176.078 174.600 0.152 0.000 1.063 184 S CA 2.690 61.065 58.200 0.291 0.000 1.070 184 S CB -0.056 63.284 63.200 0.234 0.000 0.904 184 S HN 0.529 nan 8.310 nan 0.000 0.456 185 S N -0.365 115.397 115.700 0.103 0.000 2.568 185 S HA 0.665 5.130 4.470 -0.009 0.000 0.232 185 S C 0.211 174.834 174.600 0.039 0.000 0.975 185 S CA 0.109 58.346 58.200 0.063 0.000 0.949 185 S CB 0.334 63.565 63.200 0.053 0.000 0.829 185 S HN 0.594 nan 8.310 nan 0.000 0.479 186 A N 0.796 123.640 122.820 0.040 0.000 2.425 186 A HA 0.587 4.902 4.320 -0.009 0.000 0.249 186 A C 1.248 178.843 177.584 0.019 0.000 1.084 186 A CA -0.430 51.615 52.037 0.014 0.000 0.781 186 A CB 0.444 19.443 19.000 -0.001 0.000 1.019 186 A HN 0.343 nan 8.150 nan 0.000 0.490 187 V N 1.919 121.835 119.914 0.003 0.000 2.488 187 V HA -0.019 4.095 4.120 -0.009 0.000 0.246 187 V C 0.376 176.464 176.094 -0.010 0.000 1.046 187 V CA 1.629 63.926 62.300 -0.004 0.000 1.053 187 V CB -0.344 31.472 31.823 -0.012 0.000 0.679 187 V HN 0.652 nan 8.190 nan 0.000 0.458 188 V N -1.317 118.592 119.914 -0.009 0.000 2.891 188 V HA 0.846 4.961 4.120 -0.009 0.000 0.304 188 V C -0.637 175.462 176.094 0.008 0.000 1.171 188 V CA -0.548 61.740 62.300 -0.019 0.000 0.943 188 V CB 1.464 33.259 31.823 -0.047 0.000 1.037 188 V HN 0.140 nan 8.190 nan 0.000 0.427 189 A N 2.640 125.489 122.820 0.047 0.000 2.365 189 A HA 1.043 5.357 4.320 -0.009 0.000 0.318 189 A C -0.174 177.475 177.584 0.108 0.000 1.091 189 A CA -0.151 51.952 52.037 0.110 0.000 0.763 189 A CB 1.884 21.019 19.000 0.226 0.000 1.248 189 A HN 1.631 nan 8.150 nan 0.000 0.442 190 S N 0.165 115.931 115.700 0.111 0.000 2.579 190 S HA 0.905 5.370 4.470 -0.009 0.000 0.272 190 S C -0.821 173.870 174.600 0.152 0.000 1.141 190 S CA -0.664 57.559 58.200 0.039 0.000 0.843 190 S CB 1.305 64.445 63.200 -0.100 0.000 1.122 190 S HN 1.748 nan 8.310 nan 0.000 0.468 191 F N -1.196 118.805 119.950 0.085 0.000 2.631 191 F HA 0.865 5.387 4.527 -0.009 0.000 0.308 191 F C -1.606 174.129 175.800 -0.108 0.000 1.097 191 F CA -0.890 57.047 58.000 -0.105 0.000 0.952 191 F CB 1.341 40.358 39.000 0.028 0.000 1.307 191 F HN 0.583 nan 8.300 nan 0.000 0.450 192 D N 1.282 121.633 120.400 -0.081 0.000 2.601 192 D HA 0.664 5.298 4.640 -0.009 0.000 0.230 192 D C -1.381 174.887 176.300 -0.053 0.000 1.106 192 D CA -0.626 53.351 54.000 -0.039 0.000 0.873 192 D CB 2.323 43.058 40.800 -0.108 0.000 1.515 192 D HN 0.969 nan 8.370 nan 0.000 0.468 193 A N 0.668 123.511 122.820 0.039 0.000 2.486 193 A HA 0.717 5.032 4.320 -0.009 0.000 0.300 193 A C -0.905 176.732 177.584 0.088 0.000 1.048 193 A CA -0.565 51.493 52.037 0.036 0.000 0.696 193 A CB 2.070 20.843 19.000 -0.378 0.000 1.278 193 A HN 0.371 nan 8.150 nan 0.000 0.405 194 T N 1.799 116.479 114.554 0.210 0.000 2.893 194 T HA 0.756 5.101 4.350 -0.009 0.000 0.293 194 T C -1.043 173.896 174.700 0.399 0.000 1.027 194 T CA -0.161 62.035 62.100 0.160 0.000 0.988 194 T CB 0.830 69.817 68.868 0.199 0.000 1.043 194 T HN 1.048 nan 8.240 nan 0.000 0.461 195 F N -0.677 119.353 119.950 0.133 0.000 2.645 195 F HA 0.811 5.335 4.527 -0.005 0.000 0.310 195 F C -0.238 175.677 175.800 0.191 0.000 1.102 195 F CA -1.204 56.945 58.000 0.248 0.000 0.952 195 F CB 0.988 40.106 39.000 0.197 0.000 1.326 195 F HN 0.536 nan 8.300 nan 0.000 0.456 196 T N 0.220 115.019 114.554 0.409 0.000 2.888 196 T HA 0.847 5.192 4.350 -0.009 0.000 0.284 196 T C -1.002 173.979 174.700 0.469 0.000 1.017 196 T CA -0.591 61.645 62.100 0.227 0.000 1.022 196 T CB 1.675 70.600 68.868 0.096 0.000 1.013 196 T HN 1.005 nan 8.240 nan 0.000 0.465 197 F N 0.257 120.335 119.950 0.214 0.000 2.645 197 F HA 0.781 5.304 4.527 -0.008 0.000 0.310 197 F C -1.850 174.074 175.800 0.206 0.000 1.102 197 F CA -1.690 56.463 58.000 0.255 0.000 0.952 197 F CB 1.778 40.986 39.000 0.346 0.000 1.326 197 F HN 0.693 nan 8.300 nan 0.000 0.456 198 L N 3.819 125.253 121.223 0.351 0.000 2.404 198 L HA 0.603 4.938 4.340 -0.009 0.000 0.272 198 L C -1.693 175.367 176.870 0.317 0.000 0.980 198 L CA -0.631 54.348 54.840 0.233 0.000 0.836 198 L CB 1.666 43.815 42.059 0.149 0.000 1.238 198 L HN 0.771 nan 8.230 nan 0.000 0.408 199 I N 5.256 126.047 120.570 0.368 0.000 2.330 199 I HA 0.359 4.524 4.170 -0.009 0.000 0.289 199 I C -0.305 175.924 176.117 0.187 0.000 1.001 199 I CA -0.418 61.066 61.300 0.307 0.000 1.193 199 I CB 1.542 39.788 38.000 0.410 0.000 1.345 199 I HN 0.483 nan 8.210 nan 0.000 0.461 200 K N 4.005 124.484 120.400 0.132 0.000 2.318 200 K HA 0.738 5.053 4.320 -0.009 0.000 0.249 200 K C -0.932 175.710 176.600 0.069 0.000 0.942 200 K CA -0.710 55.628 56.287 0.085 0.000 0.808 200 K CB 2.438 34.981 32.500 0.072 0.000 1.189 200 K HN 0.501 nan 8.250 nan 0.000 0.428 201 S N 1.095 116.821 115.700 0.045 0.000 2.537 201 S HA 0.393 4.858 4.470 -0.009 0.000 0.271 201 S C -2.445 172.166 174.600 0.018 0.000 1.148 201 S CA -0.982 57.240 58.200 0.037 0.000 0.868 201 S CB 1.345 64.567 63.200 0.037 0.000 1.115 201 S HN 0.557 nan 8.310 nan 0.000 0.461 202 P HA 0.328 nan 4.420 nan 0.000 0.261 202 P C -0.682 176.615 177.300 -0.006 0.000 1.268 202 P CA -0.040 63.065 63.100 0.007 0.000 0.833 202 P CB -0.025 31.684 31.700 0.015 0.000 1.231 203 D N -0.168 120.225 120.400 -0.012 0.000 2.264 203 D HA 0.130 4.765 4.640 -0.009 0.000 0.249 203 D C 1.291 177.531 176.300 -0.100 0.000 1.070 203 D CA -0.199 53.764 54.000 -0.063 0.000 0.912 203 D CB 1.398 42.153 40.800 -0.075 0.000 1.193 203 D HN -0.162 nan 8.370 nan 0.000 0.427 204 S N 0.674 116.285 115.700 -0.148 0.000 2.370 204 S HA -0.160 4.305 4.470 -0.009 0.000 0.226 204 S C 0.421 174.939 174.600 -0.138 0.000 1.033 204 S CA 1.234 59.356 58.200 -0.131 0.000 1.011 204 S CB -0.008 63.112 63.200 -0.133 0.000 0.852 204 S HN 0.419 nan 8.310 nan 0.000 0.457 205 E N 0.905 120.969 120.200 -0.228 0.000 2.331 205 E HA 0.325 4.670 4.350 -0.009 0.000 0.243 205 E C -2.755 173.823 176.600 -0.037 0.000 0.925 205 E CA -2.261 54.079 56.400 -0.100 0.000 0.760 205 E CB 1.403 31.090 29.700 -0.023 0.000 1.254 205 E HN 0.131 nan 8.360 nan 0.000 0.419 206 P HA 0.174 nan 4.420 nan 0.000 0.268 206 P C -0.949 176.471 177.300 0.199 0.000 1.208 206 P CA -0.094 63.060 63.100 0.090 0.000 0.777 206 P CB 1.029 32.768 31.700 0.065 0.000 0.875 207 A N 1.329 124.242 122.820 0.155 0.000 2.602 207 A HA 0.470 4.785 4.320 -0.009 0.000 0.290 207 A C 0.115 177.748 177.584 0.081 0.000 1.114 207 A CA -0.399 51.716 52.037 0.131 0.000 0.683 207 A CB 0.962 19.902 19.000 -0.100 0.000 1.281 207 A HN 0.440 nan 8.150 nan 0.000 0.416 208 D N -0.580 119.860 120.400 0.066 0.000 2.463 208 D HA 0.395 5.029 4.640 -0.009 0.000 0.237 208 D C 0.759 177.143 176.300 0.141 0.000 1.013 208 D CA 1.655 55.718 54.000 0.105 0.000 0.910 208 D CB 1.339 42.165 40.800 0.043 0.000 1.080 208 D HN 1.084 nan 8.370 nan 0.000 0.498 209 G N 0.798 109.656 108.800 0.096 0.000 2.320 209 G HA2 0.359 4.314 3.960 -0.009 0.000 0.297 209 G HA3 0.359 4.314 3.960 -0.009 0.000 0.297 209 G C -1.912 172.994 174.900 0.010 0.000 1.344 209 G CA -0.547 44.607 45.100 0.090 0.000 0.851 209 G HN 0.132 nan 8.290 nan 0.000 0.567 210 I N -0.951 119.595 120.570 -0.040 0.000 2.802 210 I HA 0.929 5.093 4.170 -0.009 0.000 0.298 210 I C -0.408 175.634 176.117 -0.124 0.000 1.176 210 I CA -0.404 60.827 61.300 -0.114 0.000 1.025 210 I CB 2.622 40.534 38.000 -0.147 0.000 1.243 210 I HN 1.105 nan 8.210 nan 0.000 0.424 211 T N 2.082 116.557 114.554 -0.132 0.000 2.883 211 T HA 0.600 4.944 4.350 -0.009 0.000 0.296 211 T C -1.170 173.511 174.700 -0.032 0.000 1.117 211 T CA -0.580 61.504 62.100 -0.027 0.000 1.006 211 T CB 1.830 70.701 68.868 0.004 0.000 1.191 211 T HN 0.619 nan 8.240 nan 0.000 0.508 212 F N 3.200 123.146 119.950 -0.006 0.000 2.443 212 F HA 0.778 5.302 4.527 -0.005 0.000 0.335 212 F C -1.356 174.567 175.800 0.206 0.000 1.104 212 F CA -1.662 56.337 58.000 -0.001 0.000 1.013 212 F CB 1.146 40.258 39.000 0.186 0.000 1.136 212 F HN 0.778 nan 8.300 nan 0.000 0.470 213 F N 4.788 124.163 119.950 -0.960 0.000 2.662 213 F HA 0.804 5.326 4.527 -0.009 0.000 0.312 213 F C -2.089 173.251 175.800 -0.767 0.000 1.113 213 F CA -1.707 55.903 58.000 -0.651 0.000 0.951 213 F CB 1.190 39.970 39.000 -0.367 0.000 1.344 213 F HN 0.326 nan 8.300 nan 0.000 0.462 214 I N 2.028 122.390 120.570 -0.348 0.000 2.582 214 I HA 0.822 4.987 4.170 -0.009 0.000 0.292 214 I C -0.604 175.478 176.117 -0.059 0.000 1.066 214 I CA -0.951 60.139 61.300 -0.351 0.000 1.053 214 I CB 1.798 39.628 38.000 -0.284 0.000 1.241 214 I HN 1.075 nan 8.210 nan 0.000 0.421 215 A N 4.916 127.701 122.820 -0.058 0.000 2.602 215 A HA 0.529 4.844 4.320 -0.009 0.000 0.290 215 A C -1.030 176.572 177.584 0.031 0.000 1.114 215 A CA -0.888 51.181 52.037 0.054 0.000 0.683 215 A CB 1.321 20.428 19.000 0.179 0.000 1.281 215 A HN 0.768 nan 8.150 nan 0.000 0.416 216 N N 0.341 119.070 118.700 0.049 0.000 2.345 216 N HA -0.053 4.682 4.740 -0.009 0.000 0.243 216 N C 1.034 176.552 175.510 0.012 0.000 1.246 216 N CA 0.915 53.990 53.050 0.042 0.000 0.863 216 N CB 0.288 38.797 38.487 0.038 0.000 1.096 216 N HN 0.850 nan 8.380 nan 0.000 0.446 217 T N -2.761 111.796 114.554 0.004 0.000 2.915 217 T HA -0.190 4.154 4.350 -0.009 0.000 0.269 217 T C 0.726 175.385 174.700 -0.068 0.000 1.071 217 T CA 1.216 63.295 62.100 -0.035 0.000 1.132 217 T CB -0.311 68.525 68.868 -0.054 0.000 0.878 217 T HN 0.729 nan 8.240 nan 0.000 0.479 218 D N 1.177 121.545 120.400 -0.053 0.000 2.460 218 D HA 0.089 4.724 4.640 -0.009 0.000 0.229 218 D C 0.433 176.707 176.300 -0.043 0.000 1.170 218 D CA -0.294 53.668 54.000 -0.064 0.000 0.827 218 D CB -0.552 40.211 40.800 -0.061 0.000 0.973 218 D HN 0.276 nan 8.370 nan 0.000 0.496 219 T N -0.120 114.422 114.554 -0.020 0.000 2.940 219 T HA 0.231 4.575 4.350 -0.009 0.000 0.309 219 T C -0.149 174.543 174.700 -0.014 0.000 1.056 219 T CA 0.270 62.371 62.100 0.001 0.000 1.137 219 T CB 0.511 69.429 68.868 0.084 0.000 0.976 219 T HN 0.068 nan 8.240 nan 0.000 0.547 220 S N 2.745 118.421 115.700 -0.040 0.000 2.627 220 S HA 0.517 4.982 4.470 -0.009 0.000 0.283 220 S C -0.419 174.127 174.600 -0.091 0.000 1.127 220 S CA -0.804 57.364 58.200 -0.054 0.000 0.863 220 S CB 1.118 64.286 63.200 -0.054 0.000 1.121 220 S HN 0.745 nan 8.310 nan 0.000 0.479 221 I N 3.256 123.768 120.570 -0.097 0.000 2.581 221 I HA 0.132 4.296 4.170 -0.009 0.000 0.285 221 I C -2.189 173.863 176.117 -0.108 0.000 1.129 221 I CA -1.326 59.896 61.300 -0.131 0.000 1.397 221 I CB 0.014 37.947 38.000 -0.111 0.000 1.399 221 I HN 0.296 nan 8.210 nan 0.000 0.537 222 P HA -0.012 nan 4.420 nan 0.000 0.268 222 P C -0.157 177.105 177.300 -0.064 0.000 1.204 222 P CA -0.074 62.977 63.100 -0.082 0.000 0.768 222 P CB 0.624 32.275 31.700 -0.082 0.000 0.842 223 S N 2.429 118.101 115.700 -0.046 0.000 2.549 223 S HA 0.342 4.806 4.470 -0.009 0.000 0.286 223 S C 1.398 175.979 174.600 -0.032 0.000 1.314 223 S CA 0.948 59.125 58.200 -0.039 0.000 1.062 223 S CB -0.996 62.186 63.200 -0.030 0.000 0.865 223 S HN 0.902 nan 8.310 nan 0.000 0.498 224 G N 2.606 111.386 108.800 -0.033 0.000 2.141 224 G HA2 -0.261 3.694 3.960 -0.009 0.000 0.242 224 G HA3 -0.261 3.694 3.960 -0.009 0.000 0.242 224 G C 0.525 175.412 174.900 -0.022 0.000 0.982 224 G CA 0.623 45.708 45.100 -0.025 0.000 0.662 224 G HN 1.593 nan 8.290 nan 0.000 0.527 225 S N -0.705 114.972 115.700 -0.038 0.000 2.597 225 S HA 0.628 5.092 4.470 -0.009 0.000 0.224 225 S C 1.086 175.656 174.600 -0.050 0.000 0.955 225 S CA 0.790 58.966 58.200 -0.040 0.000 0.933 225 S CB 0.646 63.796 63.200 -0.084 0.000 0.788 225 S HN 0.493 nan 8.310 nan 0.000 0.488 226 S N 1.067 116.739 115.700 -0.048 0.000 2.625 226 S HA 0.647 5.112 4.470 -0.009 0.000 0.258 226 S C 1.441 176.016 174.600 -0.043 0.000 1.256 226 S CA 0.130 58.298 58.200 -0.054 0.000 0.983 226 S CB -0.135 63.031 63.200 -0.056 0.000 1.032 226 S HN 1.001 nan 8.310 nan 0.000 0.572 227 G N 1.971 110.741 108.800 -0.051 0.000 2.651 227 G HA2 -0.378 3.577 3.960 -0.009 0.000 0.315 227 G HA3 -0.378 3.577 3.960 -0.009 0.000 0.315 227 G C 0.730 175.625 174.900 -0.009 0.000 1.258 227 G CA 0.869 45.938 45.100 -0.051 0.000 1.002 227 G HN 0.840 nan 8.290 nan 0.000 0.551 228 R N 0.899 121.408 120.500 0.016 0.000 2.328 228 R HA 0.202 4.536 4.340 -0.009 0.000 0.207 228 R C 2.206 178.547 176.300 0.068 0.000 1.056 228 R CA 1.535 57.677 56.100 0.070 0.000 1.016 228 R CB -0.342 30.013 30.300 0.091 0.000 0.872 228 R HN 0.505 nan 8.270 nan 0.000 0.471 229 L N 1.092 122.342 121.223 0.045 0.000 2.591 229 L HA 0.172 4.507 4.340 -0.009 0.000 0.228 229 L C 0.680 177.584 176.870 0.056 0.000 1.133 229 L CA 0.054 54.946 54.840 0.086 0.000 0.880 229 L CB -0.230 41.876 42.059 0.078 0.000 1.033 229 L HN 0.214 nan 8.230 nan 0.000 0.450 230 L N 0.327 121.549 121.223 -0.001 0.000 4.232 230 L HA -0.304 4.031 4.340 -0.009 0.000 0.415 230 L C 1.174 177.946 176.870 -0.163 0.000 1.168 230 L CA 0.351 55.158 54.840 -0.055 0.000 0.966 230 L CB -2.355 39.691 42.059 -0.022 0.000 2.052 230 L HN 0.556 nan 8.230 nan 0.000 0.887 231 G N -1.848 106.854 108.800 -0.164 0.000 2.162 231 G HA2 -0.325 3.630 3.960 -0.009 0.000 0.260 231 G HA3 -0.325 3.630 3.960 -0.009 0.000 0.260 231 G C 0.434 175.090 174.900 -0.407 0.000 0.976 231 G CA 0.371 45.324 45.100 -0.245 0.000 0.655 231 G HN 0.225 nan 8.290 nan 0.000 0.533 232 L N -1.644 119.306 121.223 -0.455 0.000 2.500 232 L HA 0.591 4.925 4.340 -0.009 0.000 0.219 232 L C 0.630 176.985 176.870 -0.858 0.000 1.057 232 L CA 0.552 54.893 54.840 -0.831 0.000 0.854 232 L CB -0.337 41.075 42.059 -1.078 0.000 1.078 232 L HN 0.193 nan 8.230 nan 0.000 0.480 233 F N 0.037 119.897 119.950 -0.150 0.000 2.577 233 F HA 0.457 4.978 4.527 -0.009 0.000 0.318 233 F C -1.531 174.223 175.800 -0.077 0.000 1.065 233 F CA -1.683 56.259 58.000 -0.096 0.000 0.929 233 F CB 1.262 40.218 39.000 -0.073 0.000 1.237 233 F HN -0.252 nan 8.300 nan 0.000 0.468 234 P HA 0.063 nan 4.420 nan 0.000 0.240 234 P C -0.892 176.441 177.300 0.056 0.000 1.190 234 P CA 0.841 63.975 63.100 0.056 0.000 0.781 234 P CB 0.439 32.163 31.700 0.040 0.000 0.931 235 D N -2.030 118.418 120.400 0.080 0.000 2.768 235 D HA 0.395 5.029 4.640 -0.009 0.000 0.327 235 D C -0.396 175.904 176.300 0.000 0.000 1.302 235 D CA -0.875 53.142 54.000 0.029 0.000 0.897 235 D CB -0.148 40.658 40.800 0.010 0.000 1.420 235 D HN -0.199 nan 8.370 nan 0.000 0.494 236 A N -0.317 122.484 122.820 -0.032 0.000 2.415 236 A HA 0.255 4.569 4.320 -0.009 0.000 0.248 236 A C 0.256 177.775 177.584 -0.107 0.000 1.299 236 A CA -0.315 51.677 52.037 -0.074 0.000 0.899 236 A CB -1.087 17.887 19.000 -0.043 0.000 0.997 236 A HN 0.384 nan 8.150 nan 0.000 0.506 237 N N 0.000 118.641 118.700 -0.099 0.000 1.763 237 N HA 0.000 4.735 4.740 -0.009 0.000 0.220 237 N CA 0.000 52.995 53.050 -0.092 0.000 0.885 237 N CB 0.000 38.452 38.487 -0.058 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667