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 1jyc_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL 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 0.000 177.598 177.584 0.024 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 D N 1.302 121.715 120.400 0.022 0.000 2.163 2 D HA 0.532 5.172 4.640 -0.000 0.000 0.248 2 D C -0.659 175.669 176.300 0.048 0.000 1.035 2 D CA 0.472 54.484 54.000 0.021 0.000 0.872 2 D CB 1.627 42.416 40.800 -0.017 0.000 1.183 2 D HN 0.082 nan 8.370 nan 0.000 0.445 3 T N 2.815 117.404 114.554 0.059 0.000 2.756 3 T HA 0.422 4.772 4.350 -0.000 0.000 0.290 3 T C 0.162 174.915 174.700 0.088 0.000 0.985 3 T CA -0.564 61.587 62.100 0.085 0.000 0.955 3 T CB 0.615 69.539 68.868 0.093 0.000 0.930 3 T HN 0.139 nan 8.240 nan 0.000 0.451 4 I N 3.593 124.233 120.570 0.115 0.000 2.509 4 I HA 0.535 4.705 4.170 -0.000 0.000 0.293 4 I C -0.456 175.761 176.117 0.168 0.000 1.020 4 I CA -0.971 60.392 61.300 0.106 0.000 1.088 4 I CB 2.034 40.007 38.000 -0.046 0.000 1.267 4 I HN 0.300 nan 8.210 nan 0.000 0.430 5 V N 4.754 124.754 119.914 0.144 0.000 2.525 5 V HA 0.857 4.977 4.120 -0.000 0.000 0.299 5 V C -0.190 176.000 176.094 0.160 0.000 1.034 5 V CA -0.393 62.000 62.300 0.154 0.000 0.863 5 V CB 1.802 33.699 31.823 0.123 0.000 0.999 5 V HN 0.942 nan 8.190 nan 0.000 0.423 6 A N 4.214 127.152 122.820 0.196 0.000 2.587 6 A HA 0.901 5.221 4.320 -0.000 0.000 0.293 6 A C -1.538 176.182 177.584 0.226 0.000 1.087 6 A CA -0.576 51.583 52.037 0.204 0.000 0.692 6 A CB 2.229 21.325 19.000 0.160 0.000 1.291 6 A HN 0.607 nan 8.150 nan 0.000 0.407 7 V N 2.379 122.457 119.914 0.274 0.000 2.334 7 V HA 0.382 4.502 4.120 -0.000 0.000 0.281 7 V C -0.101 176.094 176.094 0.168 0.000 1.016 7 V CA -0.321 62.118 62.300 0.232 0.000 0.832 7 V CB 1.063 33.062 31.823 0.294 0.000 0.999 7 V HN 0.970 nan 8.190 nan 0.000 0.439 8 E N 5.235 125.492 120.200 0.096 0.000 2.231 8 E HA 0.598 4.948 4.350 -0.000 0.000 0.277 8 E C -1.181 175.374 176.600 -0.076 0.000 0.999 8 E CA -0.943 55.478 56.400 0.035 0.000 0.827 8 E CB 1.822 31.556 29.700 0.058 0.000 1.101 8 E HN 0.359 nan 8.360 nan 0.000 0.393 9 L N 3.133 124.276 121.223 -0.134 0.000 2.494 9 L HA 0.186 4.526 4.340 -0.000 0.000 0.251 9 L C -0.490 176.360 176.870 -0.033 0.000 1.119 9 L CA -0.240 54.407 54.840 -0.321 0.000 1.026 9 L CB 0.423 42.172 42.059 -0.517 0.000 1.370 9 L HN 0.615 nan 8.230 nan 0.000 0.426 10 D N 0.787 121.140 120.400 -0.080 0.000 2.342 10 D HA 0.021 4.661 4.640 -0.000 0.000 0.260 10 D C 1.159 177.512 176.300 0.089 0.000 1.278 10 D CA 0.178 54.124 54.000 -0.090 0.000 0.910 10 D CB 1.096 41.607 40.800 -0.481 0.000 1.079 10 D HN 0.514 nan 8.370 nan 0.000 0.496 11 T N 1.155 115.837 114.554 0.213 0.000 3.188 11 T HA 0.090 4.440 4.350 -0.000 0.000 0.250 11 T C 0.196 175.018 174.700 0.202 0.000 1.077 11 T CA -0.166 62.050 62.100 0.193 0.000 0.967 11 T CB -0.209 68.767 68.868 0.180 0.000 1.006 11 T HN 0.286 nan 8.240 nan 0.000 0.552 12 Y N 1.395 121.736 120.300 0.068 0.000 2.433 12 Y HA 0.470 5.020 4.550 -0.000 0.000 0.337 12 Y C -3.060 172.925 175.900 0.141 0.000 1.026 12 Y CA -2.632 55.518 58.100 0.082 0.000 1.037 12 Y CB 2.557 41.073 38.460 0.094 0.000 1.245 12 Y HN -0.061 nan 8.280 nan 0.000 0.443 13 P HA 0.282 nan 4.420 nan 0.000 0.274 13 P C -1.317 175.982 177.300 -0.001 0.000 1.504 13 P CA -0.303 62.730 63.100 -0.113 0.000 1.011 13 P CB 0.138 31.697 31.700 -0.236 0.000 1.366 14 N N 0.972 119.752 118.700 0.133 0.000 3.229 14 N HA 0.042 4.782 4.740 -0.000 0.000 0.275 14 N C 1.056 176.594 175.510 0.048 0.000 1.225 14 N CA -0.151 52.986 53.050 0.145 0.000 1.119 14 N CB -0.141 38.452 38.487 0.177 0.000 1.392 14 N HN 0.272 nan 8.380 nan 0.000 0.520 15 T N -3.016 111.539 114.554 0.001 0.000 3.118 15 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 15 T C 0.997 175.686 174.700 -0.018 0.000 1.166 15 T CA 0.794 62.870 62.100 -0.041 0.000 1.073 15 T CB -0.148 68.685 68.868 -0.059 0.000 0.884 15 T HN 0.422 nan 8.240 nan 0.000 0.550 16 D N 1.677 122.083 120.400 0.011 0.000 2.328 16 D HA 0.026 4.666 4.640 -0.000 0.000 0.221 16 D C 1.364 177.666 176.300 0.003 0.000 1.072 16 D CA -0.020 53.986 54.000 0.010 0.000 0.850 16 D CB -0.201 40.614 40.800 0.025 0.000 0.922 16 D HN 0.786 nan 8.370 nan 0.000 0.516 17 I N -6.031 114.538 120.570 -0.002 0.000 4.263 17 I HA 0.557 4.727 4.170 -0.000 0.000 0.335 17 I C 0.987 177.085 176.117 -0.030 0.000 1.389 17 I CA -0.234 61.059 61.300 -0.012 0.000 1.156 17 I CB 1.199 39.199 38.000 0.001 0.000 1.510 17 I HN 0.008 nan 8.210 nan 0.000 0.566 18 G N 0.888 109.662 108.800 -0.043 0.000 2.541 18 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.201 18 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.201 18 G C -0.292 174.541 174.900 -0.112 0.000 1.026 18 G CA -0.101 44.958 45.100 -0.068 0.000 0.687 18 G HN 0.378 nan 8.290 nan 0.000 0.492 19 D N 3.954 124.296 120.400 -0.098 0.000 2.648 19 D HA 0.328 4.968 4.640 -0.000 0.000 0.229 19 D C -1.222 174.867 176.300 -0.352 0.000 1.119 19 D CA -0.071 53.805 54.000 -0.206 0.000 0.850 19 D CB 1.109 41.891 40.800 -0.030 0.000 1.169 19 D HN 0.321 nan 8.370 nan 0.000 0.489 20 P HA 0.018 nan 4.420 nan 0.000 0.274 20 P C -0.185 176.714 177.300 -0.669 0.000 1.260 20 P CA -0.370 62.323 63.100 -0.679 0.000 0.793 20 P CB 0.414 31.521 31.700 -0.989 0.000 1.048 21 S N -0.814 114.507 115.700 -0.631 0.000 2.815 21 S HA 0.300 4.770 4.470 -0.000 0.000 0.254 21 S C -0.205 174.245 174.600 -0.250 0.000 1.197 21 S CA -0.364 57.628 58.200 -0.347 0.000 1.216 21 S CB -1.563 61.549 63.200 -0.147 0.000 0.871 21 S HN 0.498 nan 8.310 nan 0.000 0.473 22 Y N -4.731 115.548 120.300 -0.034 0.000 2.732 22 Y HA 0.663 5.213 4.550 -0.000 0.000 0.342 22 Y C -3.653 172.339 175.900 0.153 0.000 1.203 22 Y CA -3.107 54.993 58.100 0.001 0.000 1.092 22 Y CB -0.343 38.117 38.460 0.000 0.000 1.345 22 Y HN -0.126 nan 8.280 nan 0.000 0.458 23 P HA 0.191 nan 4.420 nan 0.000 0.266 23 P C -0.760 176.931 177.300 0.652 0.000 1.195 23 P CA 0.915 64.217 63.100 0.336 0.000 0.768 23 P CB 0.234 31.933 31.700 -0.003 0.000 0.838 24 H N 1.063 120.441 119.070 0.513 0.000 2.948 24 H HA 0.594 5.150 4.556 -0.000 0.000 0.315 24 H C -0.954 174.598 175.328 0.372 0.000 1.360 24 H CA -1.093 55.250 56.048 0.492 0.000 1.125 24 H CB 0.639 30.604 29.762 0.338 0.000 1.844 24 H HN 0.306 nan 8.280 nan 0.000 0.529 25 I N -1.028 119.683 120.570 0.235 0.000 2.646 25 I HA 0.901 5.071 4.170 -0.000 0.000 0.299 25 I C -0.337 175.857 176.117 0.130 0.000 1.036 25 I CA -0.871 60.426 61.300 -0.006 0.000 1.074 25 I CB 2.330 40.231 38.000 -0.164 0.000 1.258 25 I HN 0.840 nan 8.210 nan 0.000 0.430 26 G N 4.883 113.739 108.800 0.094 0.000 2.660 26 G HA2 0.659 4.619 3.960 -0.000 0.000 0.290 26 G HA3 0.659 4.619 3.960 -0.000 0.000 0.290 26 G C -1.586 173.367 174.900 0.088 0.000 1.432 26 G CA -0.845 44.326 45.100 0.120 0.000 0.807 26 G HN 0.636 nan 8.290 nan 0.000 0.485 27 I N 1.430 122.032 120.570 0.053 0.000 2.362 27 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 27 I C -1.099 175.006 176.117 -0.021 0.000 0.994 27 I CA -0.788 60.539 61.300 0.046 0.000 1.158 27 I CB 1.875 39.903 38.000 0.047 0.000 1.315 27 I HN 0.228 nan 8.210 nan 0.000 0.451 28 D N 7.772 128.206 120.400 0.057 0.000 2.217 28 D HA 0.436 5.076 4.640 -0.000 0.000 0.243 28 D C -0.332 176.015 176.300 0.079 0.000 1.054 28 D CA -0.231 53.797 54.000 0.046 0.000 0.838 28 D CB 2.498 43.399 40.800 0.169 0.000 1.162 28 D HN 0.167 nan 8.370 nan 0.000 0.472 29 I N 2.028 122.601 120.570 0.005 0.000 2.464 29 I HA 0.140 4.310 4.170 -0.000 0.000 0.277 29 I C 0.609 176.756 176.117 0.051 0.000 1.040 29 I CA -0.555 60.780 61.300 0.058 0.000 1.153 29 I CB 0.578 38.606 38.000 0.047 0.000 1.274 29 I HN 0.460 nan 8.210 nan 0.000 0.469 30 K N 1.462 121.953 120.400 0.152 0.000 3.274 30 K HA -0.194 4.126 4.320 -0.000 0.000 0.300 30 K C 0.202 176.775 176.600 -0.044 0.000 1.230 30 K CA 1.090 57.472 56.287 0.157 0.000 0.884 30 K CB -0.860 31.695 32.500 0.091 0.000 1.242 30 K HN 0.639 nan 8.250 nan 0.000 0.467 31 S N -0.942 114.534 115.700 -0.373 0.000 2.537 31 S HA 0.321 4.791 4.470 -0.000 0.000 0.271 31 S C 0.163 174.056 174.600 -1.179 0.000 1.148 31 S CA -0.389 57.349 58.200 -0.770 0.000 0.868 31 S CB 2.201 65.193 63.200 -0.346 0.000 1.115 31 S HN 0.096 nan 8.310 nan 0.000 0.461 32 V N 3.956 123.101 119.914 -1.282 0.000 3.141 32 V HA 0.217 4.337 4.120 -0.000 0.000 0.265 32 V C 0.929 176.857 176.094 -0.277 0.000 1.126 32 V CA 1.235 63.113 62.300 -0.703 0.000 1.141 32 V CB -0.556 31.092 31.823 -0.291 0.000 0.743 32 V HN 0.716 nan 8.190 nan 0.000 0.492 33 R N 1.586 121.924 120.500 -0.270 0.000 2.429 33 R HA 0.261 4.601 4.340 -0.000 0.000 0.302 33 R C 0.501 176.720 176.300 -0.135 0.000 1.268 33 R CA -0.075 55.937 56.100 -0.148 0.000 1.090 33 R CB 0.337 30.560 30.300 -0.130 0.000 1.102 33 R HN 0.378 nan 8.270 nan 0.000 0.522 34 S N 2.667 118.318 115.700 -0.082 0.000 2.571 34 S HA -0.068 4.402 4.470 -0.000 0.000 0.298 34 S C 1.215 175.737 174.600 -0.130 0.000 1.280 34 S CA -0.067 58.088 58.200 -0.075 0.000 1.052 34 S CB 0.621 63.826 63.200 0.009 0.000 0.799 34 S HN 0.456 nan 8.310 nan 0.000 0.501 35 K N 1.467 121.724 120.400 -0.239 0.000 2.167 35 K HA 0.099 4.419 4.320 -0.000 0.000 0.203 35 K C 0.657 177.121 176.600 -0.226 0.000 1.052 35 K CA 1.063 57.135 56.287 -0.358 0.000 0.956 35 K CB -0.014 31.925 32.500 -0.935 0.000 0.735 35 K HN 0.629 nan 8.250 nan 0.000 0.451 36 K N 0.526 120.830 120.400 -0.160 0.000 2.542 36 K HA 0.155 4.475 4.320 -0.000 0.000 0.259 36 K C -0.982 175.643 176.600 0.043 0.000 0.932 36 K CA -0.297 55.987 56.287 -0.005 0.000 0.820 36 K CB 1.735 34.290 32.500 0.093 0.000 1.345 36 K HN 0.030 nan 8.250 nan 0.000 0.432 37 T N -0.599 114.002 114.554 0.078 0.000 2.807 37 T HA 0.933 5.283 4.350 -0.000 0.000 0.277 37 T C -0.879 173.921 174.700 0.167 0.000 1.006 37 T CA -0.816 61.367 62.100 0.139 0.000 1.006 37 T CB 1.816 70.755 68.868 0.119 0.000 1.274 37 T HN 0.698 nan 8.240 nan 0.000 0.569 38 A N 0.702 123.666 122.820 0.240 0.000 2.547 38 A HA 0.621 4.941 4.320 -0.000 0.000 0.298 38 A C -0.614 177.172 177.584 0.336 0.000 1.062 38 A CA -0.938 51.239 52.037 0.232 0.000 0.748 38 A CB 1.093 20.190 19.000 0.163 0.000 1.288 38 A HN 1.040 nan 8.150 nan 0.000 0.396 39 K N 1.105 121.668 120.400 0.271 0.000 2.511 39 K HA 0.177 4.497 4.320 -0.000 0.000 0.280 39 K C -0.810 175.962 176.600 0.286 0.000 1.008 39 K CA 0.594 56.985 56.287 0.174 0.000 1.050 39 K CB 0.321 32.647 32.500 -0.291 0.000 0.889 39 K HN 0.684 nan 8.250 nan 0.000 0.484 40 W N 5.597 126.979 121.300 0.135 0.000 2.619 40 W HA 0.328 4.988 4.660 -0.000 0.000 0.327 40 W C -0.961 175.627 176.519 0.115 0.000 1.027 40 W CA -1.108 56.315 57.345 0.129 0.000 1.233 40 W CB 0.863 30.414 29.460 0.152 0.000 1.370 40 W HN 0.515 nan 8.180 nan 0.000 0.453 41 N N 7.048 125.744 118.700 -0.007 0.000 3.243 41 N HA -0.024 4.716 4.740 -0.000 0.000 0.310 41 N C 0.700 175.925 175.510 -0.475 0.000 1.313 41 N CA 0.061 52.992 53.050 -0.198 0.000 1.204 41 N CB -0.075 38.388 38.487 -0.039 0.000 1.483 41 N HN 0.440 nan 8.380 nan 0.000 0.553 42 M N 0.871 119.779 119.600 -1.153 0.000 2.216 42 M HA -0.115 4.365 4.480 -0.000 0.000 0.328 42 M C -0.311 175.661 176.300 -0.547 0.000 1.062 42 M CA 1.147 55.713 55.300 -1.223 0.000 1.012 42 M CB 0.121 31.806 32.600 -1.526 0.000 1.622 42 M HN 0.307 nan 8.290 nan 0.000 0.448 43 Q N 3.830 123.353 119.800 -0.462 0.000 2.320 43 Q HA 0.280 4.620 4.340 -0.000 0.000 0.268 43 Q C -0.666 175.213 176.000 -0.201 0.000 1.023 43 Q CA -0.529 54.937 55.803 -0.562 0.000 0.744 43 Q CB 1.374 29.409 28.738 -1.171 0.000 1.246 43 Q HN 0.665 nan 8.270 nan 0.000 0.462 44 N N 1.042 119.671 118.700 -0.119 0.000 2.470 44 N HA 0.108 4.848 4.740 -0.000 0.000 0.268 44 N C 0.671 176.181 175.510 0.001 0.000 1.136 44 N CA 1.577 54.620 53.050 -0.010 0.000 0.961 44 N CB 0.913 39.389 38.487 -0.020 0.000 1.067 44 N HN 0.919 nan 8.380 nan 0.000 0.468 45 G N 2.529 111.365 108.800 0.060 0.000 2.195 45 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.246 45 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.246 45 G C -0.219 174.720 174.900 0.064 0.000 0.984 45 G CA -0.018 45.115 45.100 0.055 0.000 0.633 45 G HN 0.564 nan 8.290 nan 0.000 0.525 46 K N 0.794 121.242 120.400 0.080 0.000 2.182 46 K HA 0.622 4.942 4.320 -0.000 0.000 0.262 46 K C 0.344 177.087 176.600 0.238 0.000 0.957 46 K CA -0.700 55.657 56.287 0.116 0.000 0.842 46 K CB 2.275 34.780 32.500 0.009 0.000 1.099 46 K HN 0.104 nan 8.250 nan 0.000 0.438 47 V N 2.477 122.469 119.914 0.130 0.000 2.521 47 V HA 0.237 4.357 4.120 -0.000 0.000 0.286 47 V C 1.032 177.026 176.094 -0.167 0.000 1.034 47 V CA 0.011 62.300 62.300 -0.017 0.000 1.045 47 V CB 0.737 32.545 31.823 -0.024 0.000 0.974 47 V HN 0.876 nan 8.190 nan 0.000 0.480 48 G N 3.485 111.817 108.800 -0.780 0.000 2.735 48 G HA2 0.719 4.679 3.960 -0.000 0.000 0.301 48 G HA3 0.719 4.679 3.960 -0.000 0.000 0.301 48 G C -0.785 173.413 174.900 -1.169 0.000 1.279 48 G CA -0.497 43.831 45.100 -1.287 0.000 1.019 48 G HN 0.582 nan 8.290 nan 0.000 0.497 49 T N -0.350 113.769 114.554 -0.725 0.000 2.916 49 T HA 0.664 5.014 4.350 -0.000 0.000 0.298 49 T C -0.563 174.015 174.700 -0.204 0.000 1.031 49 T CA -0.081 61.798 62.100 -0.367 0.000 0.993 49 T CB 1.670 70.412 68.868 -0.211 0.000 1.045 49 T HN 1.002 nan 8.240 nan 0.000 0.454 50 A N 2.577 125.194 122.820 -0.338 0.000 2.343 50 A HA 0.733 5.052 4.320 -0.000 0.000 0.316 50 A C -1.125 176.296 177.584 -0.271 0.000 1.104 50 A CA -0.592 51.202 52.037 -0.405 0.000 0.768 50 A CB 0.988 19.450 19.000 -0.897 0.000 1.213 50 A HN 0.865 nan 8.150 nan 0.000 0.456 51 H N 2.520 121.479 119.070 -0.183 0.000 2.658 51 H HA 0.600 5.156 4.556 -0.000 0.000 0.337 51 H C -1.846 173.448 175.328 -0.057 0.000 1.009 51 H CA -0.351 55.638 56.048 -0.098 0.000 1.231 51 H CB 1.167 30.880 29.762 -0.081 0.000 1.508 51 H HN 0.496 nan 8.280 nan 0.000 0.517 52 I N 6.678 127.141 120.570 -0.179 0.000 2.509 52 I HA 0.345 4.515 4.170 -0.000 0.000 0.293 52 I C 0.097 176.163 176.117 -0.086 0.000 1.020 52 I CA -0.548 60.730 61.300 -0.036 0.000 1.088 52 I CB 1.712 39.708 38.000 -0.007 0.000 1.267 52 I HN 0.462 nan 8.210 nan 0.000 0.430 53 I N 2.615 123.161 120.570 -0.040 0.000 3.095 53 I HA 0.754 4.924 4.170 -0.000 0.000 0.310 53 I C -1.761 174.214 176.117 -0.238 0.000 1.196 53 I CA -1.071 60.125 61.300 -0.174 0.000 0.985 53 I CB 2.701 40.669 38.000 -0.054 0.000 1.250 53 I HN 0.599 nan 8.210 nan 0.000 0.446 54 Y N 3.062 123.000 120.300 -0.603 0.000 2.522 54 Y HA 0.480 5.030 4.550 -0.000 0.000 0.326 54 Y C -2.110 173.557 175.900 -0.389 0.000 1.198 54 Y CA -0.705 57.081 58.100 -0.523 0.000 1.112 54 Y CB 1.584 39.578 38.460 -0.777 0.000 1.342 54 Y HN 0.993 nan 8.280 nan 0.000 0.460 55 N N 0.523 118.617 118.700 -1.010 0.000 2.329 55 N HA 0.376 5.116 4.740 -0.000 0.000 0.282 55 N C -0.480 174.576 175.510 -0.757 0.000 1.198 55 N CA -0.240 52.437 53.050 -0.623 0.000 0.790 55 N CB 1.869 40.153 38.487 -0.340 0.000 1.579 55 N HN 0.468 nan 8.380 nan 0.000 0.475 56 S N -0.171 115.343 115.700 -0.309 0.000 2.489 56 S HA -0.049 4.421 4.470 -0.000 0.000 0.228 56 S C 1.287 175.798 174.600 -0.148 0.000 0.995 56 S CA 0.593 58.701 58.200 -0.152 0.000 0.934 56 S CB -0.463 62.749 63.200 0.020 0.000 0.771 56 S HN 0.365 nan 8.310 nan 0.000 0.522 57 V N 2.600 122.414 119.914 -0.167 0.000 2.323 57 V HA -0.097 4.023 4.120 -0.000 0.000 0.244 57 V C 2.133 178.146 176.094 -0.136 0.000 1.041 57 V CA 2.043 64.269 62.300 -0.124 0.000 1.025 57 V CB -0.542 31.213 31.823 -0.112 0.000 0.656 57 V HN 0.483 nan 8.190 nan 0.000 0.451 58 D N -0.732 119.554 120.400 -0.190 0.000 2.327 58 D HA 0.043 4.683 4.640 -0.000 0.000 0.205 58 D C 0.824 177.015 176.300 -0.181 0.000 0.989 58 D CA 0.131 54.030 54.000 -0.169 0.000 0.873 58 D CB -0.043 40.657 40.800 -0.168 0.000 0.955 58 D HN 0.400 nan 8.370 nan 0.000 0.515 59 K N 0.568 120.793 120.400 -0.291 0.000 3.148 59 K HA -0.224 4.096 4.320 -0.000 0.000 0.267 59 K C 0.173 176.743 176.600 -0.050 0.000 0.996 59 K CA 0.333 56.504 56.287 -0.192 0.000 0.737 59 K CB -1.193 31.290 32.500 -0.027 0.000 1.308 59 K HN 0.148 nan 8.250 nan 0.000 0.470 60 R N 1.278 121.689 120.500 -0.148 0.000 2.561 60 R HA 0.409 4.749 4.340 -0.000 0.000 0.297 60 R C -1.374 175.024 176.300 0.162 0.000 0.969 60 R CA -0.941 55.169 56.100 0.017 0.000 0.879 60 R CB 1.043 31.317 30.300 -0.044 0.000 1.178 60 R HN 0.115 nan 8.270 nan 0.000 0.445 61 L N 3.009 124.415 121.223 0.305 0.000 2.272 61 L HA 0.463 4.803 4.340 -0.000 0.000 0.289 61 L C -1.229 175.766 176.870 0.209 0.000 1.032 61 L CA 0.287 55.333 54.840 0.342 0.000 0.810 61 L CB 1.688 43.960 42.059 0.356 0.000 1.205 61 L HN 0.577 nan 8.230 nan 0.000 0.422 62 S N 3.377 119.163 115.700 0.144 0.000 2.568 62 S HA 0.983 5.453 4.470 -0.000 0.000 0.293 62 S C -0.872 173.793 174.600 0.107 0.000 1.089 62 S CA -0.435 57.830 58.200 0.108 0.000 0.945 62 S CB 1.879 65.116 63.200 0.060 0.000 1.077 62 S HN 0.912 nan 8.310 nan 0.000 0.485 63 A N 1.391 124.266 122.820 0.092 0.000 2.515 63 A HA 0.831 5.151 4.320 -0.000 0.000 0.298 63 A C -1.483 176.124 177.584 0.039 0.000 1.059 63 A CA -0.698 51.384 52.037 0.075 0.000 0.698 63 A CB 1.286 20.331 19.000 0.076 0.000 1.289 63 A HN 0.673 nan 8.150 nan 0.000 0.404 64 V N 0.941 120.870 119.914 0.025 0.000 2.638 64 V HA 0.685 4.805 4.120 -0.000 0.000 0.306 64 V C -0.685 175.377 176.094 -0.053 0.000 1.052 64 V CA -0.672 61.623 62.300 -0.007 0.000 0.885 64 V CB 1.567 33.384 31.823 -0.010 0.000 0.999 64 V HN 0.753 nan 8.190 nan 0.000 0.424 65 V N 3.355 123.218 119.914 -0.085 0.000 2.531 65 V HA 0.873 4.993 4.120 -0.000 0.000 0.301 65 V C -0.084 175.996 176.094 -0.024 0.000 1.034 65 V CA -0.153 62.070 62.300 -0.127 0.000 0.865 65 V CB 1.926 33.533 31.823 -0.359 0.000 0.995 65 V HN 1.137 nan 8.190 nan 0.000 0.424 66 S N 3.938 119.598 115.700 -0.067 0.000 2.638 66 S HA 0.840 5.310 4.470 -0.000 0.000 0.274 66 S C -1.694 172.798 174.600 -0.181 0.000 1.157 66 S CA -0.764 57.433 58.200 -0.006 0.000 0.826 66 S CB 1.951 65.161 63.200 0.016 0.000 1.139 66 S HN 0.413 nan 8.310 nan 0.000 0.474 67 Y N 0.033 120.382 120.300 0.083 0.000 2.499 67 Y HA 0.581 5.131 4.550 -0.000 0.000 0.347 67 Y C -2.585 173.323 175.900 0.014 0.000 0.987 67 Y CA -2.217 55.903 58.100 0.034 0.000 1.044 67 Y CB 1.677 40.172 38.460 0.058 0.000 1.245 67 Y HN 0.479 nan 8.280 nan 0.000 0.461 68 P HA 0.047 nan 4.420 nan 0.000 0.261 68 P C -0.340 177.010 177.300 0.082 0.000 1.183 68 P CA 1.139 64.287 63.100 0.079 0.000 0.761 68 P CB 0.190 31.924 31.700 0.057 0.000 0.785 69 N N -0.556 118.179 118.700 0.059 0.000 2.825 69 N HA -0.234 4.505 4.740 -0.000 0.000 0.206 69 N C 0.446 175.989 175.510 0.055 0.000 1.057 69 N CA 0.901 53.978 53.050 0.045 0.000 1.343 69 N CB -1.334 37.173 38.487 0.033 0.000 0.942 69 N HN 0.525 nan 8.380 nan 0.000 0.562 70 A N 1.299 124.172 122.820 0.088 0.000 2.251 70 A HA 0.386 4.706 4.320 -0.000 0.000 0.278 70 A C 0.345 177.990 177.584 0.102 0.000 1.206 70 A CA 0.417 52.511 52.037 0.094 0.000 0.822 70 A CB 0.225 19.307 19.000 0.137 0.000 1.187 70 A HN 0.332 nan 8.150 nan 0.000 0.504 71 D N -0.590 119.873 120.400 0.104 0.000 2.478 71 D HA 0.502 5.142 4.640 -0.000 0.000 0.274 71 D C -0.484 175.895 176.300 0.132 0.000 1.234 71 D CA -0.366 53.690 54.000 0.093 0.000 1.069 71 D CB 0.059 40.900 40.800 0.069 0.000 1.113 71 D HN 0.238 nan 8.370 nan 0.000 0.571 72 S N -1.262 114.499 115.700 0.102 0.000 2.503 72 S HA 0.690 5.160 4.470 -0.000 0.000 0.301 72 S C -0.516 174.152 174.600 0.114 0.000 1.087 72 S CA -0.905 57.357 58.200 0.104 0.000 1.042 72 S CB 1.653 64.881 63.200 0.047 0.000 1.043 72 S HN 0.697 nan 8.310 nan 0.000 0.489 73 A N 2.389 125.290 122.820 0.136 0.000 2.301 73 A HA 0.768 5.088 4.320 -0.000 0.000 0.312 73 A C -0.064 177.554 177.584 0.057 0.000 1.182 73 A CA -0.490 51.625 52.037 0.130 0.000 0.826 73 A CB 0.383 19.503 19.000 0.200 0.000 1.134 73 A HN 0.667 nan 8.150 nan 0.000 0.501 74 T N 0.828 115.419 114.554 0.061 0.000 2.900 74 T HA 0.645 4.995 4.350 -0.000 0.000 0.295 74 T C -1.097 173.641 174.700 0.064 0.000 1.044 74 T CA -0.526 61.601 62.100 0.046 0.000 0.995 74 T CB 1.633 70.524 68.868 0.038 0.000 1.072 74 T HN 1.262 nan 8.240 nan 0.000 0.473 75 V N 1.312 121.267 119.914 0.068 0.000 2.891 75 V HA 0.789 4.909 4.120 -0.000 0.000 0.304 75 V C -1.520 174.639 176.094 0.108 0.000 1.171 75 V CA -0.219 62.137 62.300 0.092 0.000 0.943 75 V CB 2.339 34.221 31.823 0.099 0.000 1.037 75 V HN 0.973 nan 8.190 nan 0.000 0.427 76 S N 4.710 120.488 115.700 0.130 0.000 2.569 76 S HA 0.827 5.297 4.470 -0.000 0.000 0.280 76 S C -2.003 172.739 174.600 0.237 0.000 1.111 76 S CA -0.462 57.829 58.200 0.153 0.000 0.887 76 S CB 1.910 65.167 63.200 0.095 0.000 1.095 76 S HN 0.938 nan 8.310 nan 0.000 0.476 77 Y N 1.324 121.673 120.300 0.081 0.000 2.441 77 Y HA 0.314 4.864 4.550 -0.000 0.000 0.334 77 Y C -1.660 174.293 175.900 0.089 0.000 1.061 77 Y CA -0.877 57.271 58.100 0.079 0.000 1.032 77 Y CB 1.213 39.725 38.460 0.087 0.000 1.266 77 Y HN 0.565 nan 8.280 nan 0.000 0.441 78 D N 5.385 125.490 120.400 -0.492 0.000 2.325 78 D HA 0.359 4.999 4.640 -0.000 0.000 0.251 78 D C -0.996 175.057 176.300 -0.412 0.000 1.196 78 D CA 0.468 54.268 54.000 -0.333 0.000 0.866 78 D CB 1.808 42.448 40.800 -0.267 0.000 1.101 78 D HN 0.336 nan 8.370 nan 0.000 0.476 79 V N 2.309 122.186 119.914 -0.063 0.000 2.817 79 V HA 0.148 4.268 4.120 -0.000 0.000 0.303 79 V C -1.570 174.604 176.094 0.132 0.000 1.151 79 V CA -0.906 61.421 62.300 0.044 0.000 0.929 79 V CB 2.581 34.533 31.823 0.215 0.000 1.030 79 V HN 0.311 nan 8.190 nan 0.000 0.427 80 D N 4.861 125.298 120.400 0.062 0.000 2.365 80 D HA 0.329 4.968 4.640 -0.000 0.000 0.237 80 D C 1.169 177.464 176.300 -0.008 0.000 1.190 80 D CA -0.096 53.935 54.000 0.052 0.000 0.867 80 D CB 1.082 41.870 40.800 -0.021 0.000 1.050 80 D HN 0.566 nan 8.370 nan 0.000 0.491 81 L N 2.723 123.948 121.223 0.003 0.000 2.456 81 L HA -0.066 4.274 4.340 -0.000 0.000 0.224 81 L C 1.250 177.925 176.870 -0.324 0.000 1.148 81 L CA 0.556 55.329 54.840 -0.112 0.000 0.825 81 L CB -0.139 41.823 42.059 -0.163 0.000 0.937 81 L HN 0.480 nan 8.230 nan 0.000 0.450 82 D N 0.378 120.479 120.400 -0.498 0.000 2.264 82 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 82 D C 1.046 176.922 176.300 -0.707 0.000 0.966 82 D CA 0.899 54.242 54.000 -1.095 0.000 0.864 82 D CB -0.015 40.277 40.800 -0.846 0.000 0.933 82 D HN 0.447 nan 8.370 nan 0.000 0.499 83 N N 0.047 118.554 118.700 -0.322 0.000 2.238 83 N HA 0.049 4.789 4.740 -0.000 0.000 0.222 83 N C 1.021 176.496 175.510 -0.058 0.000 1.133 83 N CA 0.060 53.018 53.050 -0.154 0.000 0.854 83 N CB 1.787 40.218 38.487 -0.094 0.000 1.041 83 N HN 0.069 nan 8.380 nan 0.000 0.510 84 V N -0.409 119.475 119.914 -0.050 0.000 3.251 84 V HA 0.299 4.419 4.120 -0.000 0.000 0.239 84 V C 0.491 176.637 176.094 0.086 0.000 1.332 84 V CA 0.423 62.742 62.300 0.031 0.000 1.224 84 V CB 0.862 32.710 31.823 0.043 0.000 1.004 84 V HN 0.033 nan 8.190 nan 0.000 0.464 85 L N 2.080 123.377 121.223 0.124 0.000 2.333 85 L HA 0.546 4.886 4.340 -0.000 0.000 0.269 85 L C -2.456 174.705 176.870 0.485 0.000 1.010 85 L CA -1.885 53.105 54.840 0.252 0.000 0.818 85 L CB 2.205 44.415 42.059 0.250 0.000 1.306 85 L HN 0.031 nan 8.230 nan 0.000 0.430 86 P HA 0.039 nan 4.420 nan 0.000 0.274 86 P C 0.082 177.525 177.300 0.239 0.000 1.256 86 P CA -0.272 63.040 63.100 0.353 0.000 0.795 86 P CB 1.072 32.890 31.700 0.196 0.000 1.038 87 E N 0.202 120.289 120.200 -0.190 0.000 2.085 87 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 87 E C -0.274 175.996 176.600 -0.550 0.000 0.994 87 E CA 1.143 56.999 56.400 -0.907 0.000 0.801 87 E CB -0.034 29.212 29.700 -0.758 0.000 0.743 87 E HN 0.406 nan 8.360 nan 0.000 0.453 88 W N 0.595 121.766 121.300 -0.215 0.000 2.429 88 W HA 0.391 5.051 4.660 -0.000 0.000 0.314 88 W C -0.302 176.178 176.519 -0.065 0.000 1.062 88 W CA -0.821 56.438 57.345 -0.143 0.000 1.211 88 W CB 1.363 30.710 29.460 -0.187 0.000 1.305 88 W HN -0.150 nan 8.180 nan 0.000 0.476 89 V N 0.726 120.728 119.914 0.147 0.000 3.105 89 V HA 0.737 4.857 4.120 -0.000 0.000 0.311 89 V C -1.071 175.047 176.094 0.041 0.000 1.287 89 V CA -1.816 60.529 62.300 0.076 0.000 1.066 89 V CB 2.176 34.019 31.823 0.033 0.000 1.105 89 V HN 0.512 nan 8.190 nan 0.000 0.462 90 R N -0.105 120.373 120.500 -0.036 0.000 2.628 90 R HA 0.797 5.137 4.340 -0.000 0.000 0.288 90 R C -1.127 175.030 176.300 -0.238 0.000 0.980 90 R CA -0.400 55.650 56.100 -0.084 0.000 0.891 90 R CB 2.216 32.474 30.300 -0.071 0.000 1.188 90 R HN 1.119 nan 8.270 nan 0.000 0.450 91 V N 0.158 119.906 119.914 -0.278 0.000 2.732 91 V HA 1.047 5.167 4.120 -0.000 0.000 0.310 91 V C 0.015 175.864 176.094 -0.408 0.000 1.053 91 V CA -0.189 61.815 62.300 -0.493 0.000 0.957 91 V CB 1.555 33.074 31.823 -0.506 0.000 1.018 91 V HN 0.890 nan 8.190 nan 0.000 0.452 92 G N 1.872 110.148 108.800 -0.873 0.000 2.489 92 G HA2 0.588 4.548 3.960 -0.000 0.000 0.305 92 G HA3 0.588 4.548 3.960 -0.000 0.000 0.305 92 G C -1.948 172.489 174.900 -0.773 0.000 1.311 92 G CA -1.002 43.716 45.100 -0.636 0.000 0.813 92 G HN 0.880 nan 8.290 nan 0.000 0.480 93 L N 0.436 121.372 121.223 -0.479 0.000 2.362 93 L HA 0.805 5.145 4.340 -0.000 0.000 0.271 93 L C -0.011 176.839 176.870 -0.033 0.000 1.002 93 L CA -0.884 53.741 54.840 -0.359 0.000 0.818 93 L CB 2.191 43.800 42.059 -0.750 0.000 1.298 93 L HN 0.610 nan 8.230 nan 0.000 0.420 94 S N 1.419 117.089 115.700 -0.050 0.000 2.569 94 S HA 0.961 5.431 4.470 -0.000 0.000 0.280 94 S C -1.414 173.105 174.600 -0.135 0.000 1.111 94 S CA -0.151 57.975 58.200 -0.123 0.000 0.887 94 S CB 2.093 65.114 63.200 -0.299 0.000 1.095 94 S HN 0.845 nan 8.310 nan 0.000 0.476 95 A N 1.637 124.382 122.820 -0.123 0.000 2.608 95 A HA 0.873 5.193 4.320 -0.000 0.000 0.292 95 A C -0.715 176.825 177.584 -0.073 0.000 1.066 95 A CA -0.239 51.748 52.037 -0.083 0.000 0.676 95 A CB 1.137 20.100 19.000 -0.062 0.000 1.277 95 A HN 1.805 nan 8.150 nan 0.000 0.413 96 S N -0.566 115.107 115.700 -0.045 0.000 2.625 96 S HA 0.944 5.414 4.470 -0.000 0.000 0.271 96 S C -0.475 174.112 174.600 -0.022 0.000 1.161 96 S CA 0.093 58.268 58.200 -0.042 0.000 0.820 96 S CB 1.544 64.713 63.200 -0.052 0.000 1.137 96 S HN 2.240 nan 8.310 nan 0.000 0.470 97 T N -2.360 112.177 114.554 -0.030 0.000 2.864 97 T HA 0.910 5.260 4.350 -0.000 0.000 0.299 97 T C 0.317 174.986 174.700 -0.052 0.000 1.166 97 T CA -0.210 61.873 62.100 -0.027 0.000 1.007 97 T CB 1.236 70.097 68.868 -0.012 0.000 1.219 97 T HN 1.397 nan 8.240 nan 0.000 0.506 98 G N -0.078 108.676 108.800 -0.075 0.000 3.481 98 G HA2 0.426 4.386 3.960 -0.000 0.000 0.180 98 G HA3 0.426 4.386 3.960 -0.000 0.000 0.180 98 G C 0.401 175.208 174.900 -0.155 0.000 1.345 98 G CA 0.055 45.091 45.100 -0.107 0.000 1.104 98 G HN 0.765 nan 8.290 nan 0.000 0.749 99 L N -0.211 120.859 121.223 -0.254 0.000 2.093 99 L HA 0.372 4.712 4.340 -0.000 0.000 0.208 99 L C 0.273 176.832 176.870 -0.518 0.000 1.085 99 L CA 0.901 55.484 54.840 -0.429 0.000 0.755 99 L CB -0.622 41.069 42.059 -0.614 0.000 0.904 99 L HN 0.306 nan 8.230 nan 0.000 0.435 100 Y N 0.537 120.765 120.300 -0.121 0.000 2.496 100 Y HA 0.576 5.126 4.550 -0.000 0.000 0.331 100 Y C 0.239 176.107 175.900 -0.053 0.000 1.140 100 Y CA -1.289 56.769 58.100 -0.069 0.000 1.166 100 Y CB 0.973 39.421 38.460 -0.020 0.000 1.249 100 Y HN -0.051 nan 8.280 nan 0.000 0.479 101 K N 0.545 121.049 120.400 0.173 0.000 2.466 101 K HA 0.711 5.031 4.320 -0.000 0.000 0.260 101 K C -1.489 175.177 176.600 0.110 0.000 1.011 101 K CA -0.867 55.479 56.287 0.098 0.000 0.871 101 K CB 2.956 35.488 32.500 0.054 0.000 1.404 101 K HN 0.864 nan 8.250 nan 0.000 0.450 102 E N -0.795 119.456 120.200 0.085 0.000 2.437 102 E HA 0.310 4.660 4.350 -0.000 0.000 0.280 102 E C -1.231 175.415 176.600 0.077 0.000 1.044 102 E CA -0.998 55.457 56.400 0.091 0.000 0.826 102 E CB 1.290 31.055 29.700 0.108 0.000 1.358 102 E HN 0.654 nan 8.360 nan 0.000 0.459 103 T N -0.670 113.936 114.554 0.086 0.000 2.882 103 T HA 0.469 4.818 4.350 -0.000 0.000 0.287 103 T C -0.430 174.328 174.700 0.097 0.000 0.992 103 T CA -0.840 61.306 62.100 0.077 0.000 1.076 103 T CB 0.361 69.276 68.868 0.078 0.000 0.961 103 T HN 0.467 nan 8.240 nan 0.000 0.490 104 N N 1.689 120.432 118.700 0.072 0.000 3.012 104 N HA 0.297 5.036 4.740 -0.000 0.000 0.270 104 N C -0.964 174.589 175.510 0.072 0.000 1.469 104 N CA -0.562 52.537 53.050 0.082 0.000 0.928 104 N CB 1.053 39.559 38.487 0.033 0.000 1.219 104 N HN 0.613 nan 8.380 nan 0.000 0.492 105 T N 1.577 116.204 114.554 0.121 0.000 2.780 105 T HA 0.325 4.674 4.350 -0.000 0.000 0.294 105 T C 0.267 175.066 174.700 0.166 0.000 0.949 105 T CA -0.246 61.918 62.100 0.107 0.000 1.074 105 T CB 0.852 69.789 68.868 0.115 0.000 0.910 105 T HN 0.134 nan 8.240 nan 0.000 0.501 106 I N 4.568 125.199 120.570 0.102 0.000 2.339 106 I HA 0.226 4.396 4.170 -0.000 0.000 0.290 106 I C 0.364 176.631 176.117 0.249 0.000 0.994 106 I CA -0.580 60.830 61.300 0.183 0.000 1.191 106 I CB 1.474 39.496 38.000 0.036 0.000 1.343 106 I HN 0.539 nan 8.210 nan 0.000 0.458 107 L N 4.576 125.993 121.223 0.324 0.000 2.513 107 L HA 0.142 4.482 4.340 -0.000 0.000 0.222 107 L C 0.699 177.824 176.870 0.425 0.000 1.096 107 L CA 0.560 55.598 54.840 0.331 0.000 0.857 107 L CB -0.185 42.004 42.059 0.216 0.000 1.026 107 L HN 0.785 nan 8.230 nan 0.000 0.469 108 S N -2.779 113.220 115.700 0.499 0.000 2.565 108 S HA 0.513 4.983 4.470 -0.000 0.000 0.274 108 S C -2.073 172.939 174.600 0.687 0.000 1.144 108 S CA -0.802 57.702 58.200 0.508 0.000 0.849 108 S CB 1.352 64.739 63.200 0.312 0.000 1.103 108 S HN 0.076 nan 8.310 nan 0.000 0.455 109 W N 1.962 123.550 121.300 0.479 0.000 3.211 109 W HA 0.748 5.408 4.660 -0.000 0.000 0.335 109 W C -1.575 175.191 176.519 0.412 0.000 1.113 109 W CA -0.402 57.261 57.345 0.529 0.000 1.235 109 W CB 1.746 31.617 29.460 0.685 0.000 1.365 109 W HN 0.895 nan 8.180 nan 0.000 0.476 110 S N 4.944 120.805 115.700 0.269 0.000 2.570 110 S HA 0.835 5.305 4.470 -0.000 0.000 0.286 110 S C -1.814 172.562 174.600 -0.373 0.000 1.099 110 S CA -0.554 57.538 58.200 -0.180 0.000 0.913 110 S CB 2.317 65.501 63.200 -0.026 0.000 1.085 110 S HN 0.343 nan 8.310 nan 0.000 0.480 111 F N 0.883 120.224 119.950 -1.016 0.000 2.650 111 F HA 0.609 5.136 4.527 -0.000 0.000 0.310 111 F C -1.332 174.090 175.800 -0.629 0.000 1.112 111 F CA 0.020 57.489 58.000 -0.885 0.000 0.986 111 F CB 1.782 39.947 39.000 -1.392 0.000 1.285 111 F HN 0.529 nan 8.300 nan 0.000 0.440 112 T N 3.255 117.151 114.554 -1.097 0.000 2.971 112 T HA 0.546 4.896 4.350 -0.000 0.000 0.304 112 T C -1.516 172.742 174.700 -0.736 0.000 1.038 112 T CA -0.794 60.950 62.100 -0.594 0.000 1.007 112 T CB 1.617 70.321 68.868 -0.273 0.000 1.055 112 T HN 0.621 nan 8.240 nan 0.000 0.451 113 S N 2.493 117.987 115.700 -0.343 0.000 2.536 113 S HA 0.769 5.238 4.470 -0.000 0.000 0.287 113 S C -1.517 173.070 174.600 -0.022 0.000 1.101 113 S CA -0.771 57.364 58.200 -0.108 0.000 0.950 113 S CB 0.836 64.112 63.200 0.127 0.000 1.056 113 S HN 0.607 nan 8.310 nan 0.000 0.481 114 K N 2.362 122.763 120.400 0.002 0.000 2.498 114 K HA 0.624 4.944 4.320 -0.000 0.000 0.254 114 K C -1.982 174.611 176.600 -0.012 0.000 0.933 114 K CA -0.773 55.505 56.287 -0.015 0.000 0.806 114 K CB 1.932 34.406 32.500 -0.044 0.000 1.301 114 K HN 0.412 nan 8.250 nan 0.000 0.432 115 L N 2.396 123.598 121.223 -0.035 0.000 2.439 115 L HA 0.406 4.746 4.340 -0.000 0.000 0.270 115 L C -0.984 175.858 176.870 -0.047 0.000 0.972 115 L CA -0.311 54.495 54.840 -0.057 0.000 0.836 115 L CB 1.825 43.801 42.059 -0.137 0.000 1.255 115 L HN 0.473 nan 8.230 nan 0.000 0.404 116 K N 2.173 122.550 120.400 -0.038 0.000 2.244 116 K HA 0.803 5.123 4.320 -0.000 0.000 0.260 116 K C -0.705 175.884 176.600 -0.018 0.000 0.951 116 K CA -0.278 55.991 56.287 -0.030 0.000 0.826 116 K CB 1.372 33.848 32.500 -0.039 0.000 1.108 116 K HN 0.694 nan 8.250 nan 0.000 0.433 117 S N 1.500 117.196 115.700 -0.006 0.000 2.786 117 S HA 0.273 4.743 4.470 -0.000 0.000 0.302 117 S C -0.238 174.370 174.600 0.014 0.000 1.080 117 S CA -0.928 57.275 58.200 0.005 0.000 0.925 117 S CB 0.482 63.688 63.200 0.010 0.000 1.325 117 S HN 0.675 nan 8.310 nan 0.000 0.576 118 N N 2.409 121.121 118.700 0.021 0.000 3.167 118 N HA 0.170 4.910 4.740 -0.000 0.000 0.318 118 N C -1.061 174.465 175.510 0.026 0.000 1.268 118 N CA 0.231 53.294 53.050 0.023 0.000 1.197 118 N CB -0.530 37.973 38.487 0.026 0.000 1.464 118 N HN 0.262 nan 8.380 nan 0.000 0.555 119 S N -0.681 115.035 115.700 0.027 0.000 2.582 119 S HA 0.125 4.595 4.470 -0.000 0.000 0.287 119 S C -0.258 174.368 174.600 0.043 0.000 1.146 119 S CA -0.823 57.398 58.200 0.034 0.000 0.941 119 S CB 1.519 64.742 63.200 0.039 0.000 1.115 119 S HN 0.112 nan 8.310 nan 0.000 0.458 120 T N 4.076 118.660 114.554 0.049 0.000 2.829 120 T HA 0.142 4.492 4.350 -0.000 0.000 0.293 120 T C 0.820 175.607 174.700 0.145 0.000 0.970 120 T CA 0.938 63.080 62.100 0.070 0.000 1.168 120 T CB -0.279 68.625 68.868 0.061 0.000 0.911 120 T HN 0.845 nan 8.240 nan 0.000 0.535 121 H N 0.050 119.118 119.070 -0.004 0.000 3.237 121 H HA -0.173 4.383 4.556 -0.000 0.000 0.231 121 H C 0.239 175.566 175.328 -0.002 0.000 1.148 121 H CA 1.337 57.382 56.048 -0.005 0.000 1.155 121 H CB -1.187 28.573 29.762 -0.004 0.000 1.210 121 H HN 0.860 nan 8.280 nan 0.000 0.317 122 E N 1.081 121.341 120.200 0.100 0.000 2.001 122 E HA 0.563 4.913 4.350 -0.000 0.000 0.279 122 E C -0.078 176.540 176.600 0.030 0.000 1.045 122 E CA 0.216 56.660 56.400 0.074 0.000 0.833 122 E CB 0.590 30.324 29.700 0.056 0.000 1.077 122 E HN 0.396 nan 8.360 nan 0.000 0.397 123 T N 2.324 116.896 114.554 0.029 0.000 2.893 123 T HA 0.583 4.933 4.350 -0.000 0.000 0.293 123 T C -0.680 174.031 174.700 0.018 0.000 1.027 123 T CA -0.828 61.272 62.100 -0.000 0.000 0.988 123 T CB 1.195 70.040 68.868 -0.038 0.000 1.043 123 T HN 0.395 nan 8.240 nan 0.000 0.461 124 N N 1.021 119.727 118.700 0.009 0.000 2.362 124 N HA 0.800 5.540 4.740 -0.000 0.000 0.298 124 N C -1.067 174.458 175.510 0.025 0.000 1.048 124 N CA -0.484 52.585 53.050 0.033 0.000 0.858 124 N CB 1.824 40.336 38.487 0.041 0.000 1.218 124 N HN 0.899 nan 8.380 nan 0.000 0.488 125 A N 1.074 123.922 122.820 0.047 0.000 2.539 125 A HA 0.777 5.097 4.320 -0.000 0.000 0.296 125 A C -1.810 175.826 177.584 0.087 0.000 1.073 125 A CA -0.515 51.548 52.037 0.043 0.000 0.700 125 A CB 1.205 20.211 19.000 0.011 0.000 1.296 125 A HN 0.542 nan 8.150 nan 0.000 0.405 126 L N 1.226 122.508 121.223 0.098 0.000 2.436 126 L HA 0.854 5.194 4.340 -0.000 0.000 0.268 126 L C -1.141 175.796 176.870 0.112 0.000 0.974 126 L CA -0.078 54.853 54.840 0.152 0.000 0.826 126 L CB 2.014 44.215 42.059 0.238 0.000 1.291 126 L HN 0.971 nan 8.230 nan 0.000 0.406 127 H N 4.189 123.243 119.070 -0.027 0.000 2.954 127 H HA 0.726 5.282 4.556 -0.000 0.000 0.361 127 H C -1.900 173.337 175.328 -0.151 0.000 1.122 127 H CA -0.606 55.339 56.048 -0.172 0.000 1.217 127 H CB 1.443 31.107 29.762 -0.163 0.000 1.776 127 H HN 0.563 nan 8.280 nan 0.000 0.533 128 F N 3.229 122.507 119.950 -1.120 0.000 2.619 128 F HA 0.596 5.123 4.527 -0.000 0.000 0.308 128 F C -1.844 173.262 175.800 -1.156 0.000 1.097 128 F CA -1.354 55.986 58.000 -1.100 0.000 0.953 128 F CB 1.606 39.923 39.000 -1.138 0.000 1.287 128 F HN 0.620 nan 8.300 nan 0.000 0.446 129 M N 4.046 123.247 119.600 -0.664 0.000 2.267 129 M HA 0.664 5.144 4.480 -0.000 0.000 0.289 129 M C -2.501 173.513 176.300 -0.476 0.000 1.043 129 M CA -0.337 54.700 55.300 -0.438 0.000 0.928 129 M CB 1.705 34.180 32.600 -0.209 0.000 1.613 129 M HN 0.642 nan 8.290 nan 0.000 0.450 130 F N 3.980 123.931 119.950 0.000 0.000 2.449 130 F HA 0.476 5.003 4.527 0.000 0.000 0.342 130 F C 0.641 176.353 175.800 -0.148 0.000 1.127 130 F CA -0.535 57.353 58.000 -0.187 0.000 0.975 130 F CB 1.220 40.012 39.000 -0.348 0.000 1.146 130 F HN 0.642 nan 8.300 nan 0.000 0.444 131 N N 1.022 119.717 118.700 -0.009 0.000 2.382 131 N HA 0.078 4.818 4.740 -0.000 0.000 0.200 131 N C -0.144 175.371 175.510 0.008 0.000 1.122 131 N CA 0.340 53.416 53.050 0.043 0.000 0.870 131 N CB 0.661 39.177 38.487 0.049 0.000 1.176 131 N HN 0.597 nan 8.380 nan 0.000 0.474 132 Q N -0.312 119.433 119.800 -0.092 0.000 2.377 132 Q HA 0.440 4.780 4.340 -0.000 0.000 0.271 132 Q C -1.526 174.346 176.000 -0.213 0.000 1.077 132 Q CA -0.541 55.238 55.803 -0.039 0.000 0.820 132 Q CB 2.229 30.981 28.738 0.023 0.000 1.347 132 Q HN -0.054 nan 8.270 nan 0.000 0.444 133 F N 0.460 120.480 119.950 0.118 0.000 2.499 133 F HA 0.318 4.845 4.527 -0.000 0.000 0.333 133 F C 0.132 175.962 175.800 0.050 0.000 1.138 133 F CA -0.435 57.607 58.000 0.070 0.000 0.945 133 F CB 2.023 41.043 39.000 0.033 0.000 1.181 133 F HN 0.316 nan 8.300 nan 0.000 0.435 134 S N 2.176 117.996 115.700 0.199 0.000 2.603 134 S HA 0.096 4.566 4.470 -0.000 0.000 0.268 134 S C 1.363 176.028 174.600 0.109 0.000 1.317 134 S CA -0.715 57.560 58.200 0.126 0.000 1.012 134 S CB 1.361 64.614 63.200 0.088 0.000 0.926 134 S HN 0.686 nan 8.310 nan 0.000 0.539 135 K N 1.347 121.791 120.400 0.073 0.000 2.152 135 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 135 K C 0.157 176.778 176.600 0.035 0.000 1.048 135 K CA 1.682 57.998 56.287 0.048 0.000 0.933 135 K CB -0.036 32.486 32.500 0.036 0.000 0.721 135 K HN 0.542 nan 8.250 nan 0.000 0.447 136 D N 0.402 120.823 120.400 0.036 0.000 2.434 136 D HA 0.101 4.741 4.640 -0.000 0.000 0.275 136 D C -1.350 174.964 176.300 0.025 0.000 1.172 136 D CA -0.388 53.623 54.000 0.019 0.000 0.916 136 D CB 0.590 41.395 40.800 0.007 0.000 1.041 136 D HN -0.004 nan 8.370 nan 0.000 0.501 137 Q N 2.408 122.229 119.800 0.035 0.000 2.553 137 Q HA 0.171 4.511 4.340 -0.000 0.000 0.221 137 Q C 0.703 176.701 176.000 -0.003 0.000 1.219 137 Q CA 0.093 55.924 55.803 0.046 0.000 0.955 137 Q CB 0.451 29.237 28.738 0.080 0.000 1.399 137 Q HN 0.302 nan 8.270 nan 0.000 0.551 138 K N 1.003 121.381 120.400 -0.037 0.000 2.442 138 K HA -0.105 4.215 4.320 -0.000 0.000 0.198 138 K C 0.235 176.703 176.600 -0.220 0.000 1.042 138 K CA 1.113 57.324 56.287 -0.126 0.000 0.958 138 K CB 0.377 32.787 32.500 -0.150 0.000 0.766 138 K HN 0.566 nan 8.250 nan 0.000 0.474 139 D N 0.046 120.383 120.400 -0.106 0.000 2.342 139 D HA 0.018 4.658 4.640 -0.000 0.000 0.221 139 D C 0.227 176.501 176.300 -0.042 0.000 1.101 139 D CA 0.043 53.965 54.000 -0.130 0.000 0.837 139 D CB 0.088 40.902 40.800 0.024 0.000 0.938 139 D HN 0.045 nan 8.370 nan 0.000 0.508 140 L N 0.394 121.620 121.223 0.005 0.000 2.354 140 L HA 0.492 4.832 4.340 -0.000 0.000 0.269 140 L C -0.366 176.545 176.870 0.068 0.000 1.005 140 L CA -1.082 53.786 54.840 0.046 0.000 0.819 140 L CB 2.694 44.758 42.059 0.007 0.000 1.311 140 L HN -0.205 nan 8.230 nan 0.000 0.423 141 I N 4.036 124.650 120.570 0.074 0.000 2.330 141 I HA 0.295 4.465 4.170 -0.000 0.000 0.286 141 I C -0.461 175.668 176.117 0.019 0.000 1.025 141 I CA -0.352 60.982 61.300 0.057 0.000 1.197 141 I CB 1.112 39.129 38.000 0.028 0.000 1.358 141 I HN 0.300 nan 8.210 nan 0.000 0.467 142 L N 7.111 128.334 121.223 0.001 0.000 2.276 142 L HA 0.433 4.773 4.340 -0.000 0.000 0.286 142 L C -0.133 176.722 176.870 -0.025 0.000 1.061 142 L CA -0.395 54.430 54.840 -0.025 0.000 0.807 142 L CB 0.791 42.827 42.059 -0.039 0.000 1.177 142 L HN 0.575 nan 8.230 nan 0.000 0.429 143 Q N 1.548 121.328 119.800 -0.033 0.000 2.387 143 Q HA 0.637 4.977 4.340 -0.000 0.000 0.273 143 Q C 0.497 176.467 176.000 -0.051 0.000 1.089 143 Q CA -0.271 55.509 55.803 -0.038 0.000 0.824 143 Q CB 2.494 31.210 28.738 -0.036 0.000 1.367 143 Q HN 0.807 nan 8.270 nan 0.000 0.443 144 G N 1.749 110.519 108.800 -0.050 0.000 2.574 144 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.286 144 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.286 144 G C -0.084 174.787 174.900 -0.049 0.000 1.212 144 G CA 0.296 45.364 45.100 -0.054 0.000 0.979 144 G HN 0.778 nan 8.290 nan 0.000 0.557 145 D N 2.029 122.398 120.400 -0.052 0.000 2.336 145 D HA 0.383 5.023 4.640 -0.000 0.000 0.229 145 D C 1.477 177.745 176.300 -0.053 0.000 1.061 145 D CA 0.880 54.852 54.000 -0.047 0.000 0.875 145 D CB -0.251 40.524 40.800 -0.043 0.000 0.904 145 D HN 0.852 nan 8.370 nan 0.000 0.525 146 A N 1.180 123.961 122.820 -0.064 0.000 2.498 146 A HA 0.383 4.703 4.320 -0.000 0.000 0.239 146 A C 0.835 178.375 177.584 -0.075 0.000 1.068 146 A CA 0.265 52.253 52.037 -0.081 0.000 0.766 146 A CB 0.164 19.109 19.000 -0.092 0.000 1.003 146 A HN 0.204 nan 8.150 nan 0.000 0.497 147 T N -1.184 113.316 114.554 -0.090 0.000 2.821 147 T HA 0.778 5.128 4.350 -0.000 0.000 0.306 147 T C -0.449 174.189 174.700 -0.103 0.000 1.313 147 T CA -0.081 61.974 62.100 -0.074 0.000 1.012 147 T CB 1.479 70.319 68.868 -0.046 0.000 1.298 147 T HN 1.553 nan 8.240 nan 0.000 0.502 148 T N -2.724 111.789 114.554 -0.069 0.000 2.865 148 T HA 0.806 5.156 4.350 -0.000 0.000 0.294 148 T C 0.953 175.664 174.700 0.019 0.000 1.119 148 T CA 0.004 62.071 62.100 -0.055 0.000 1.007 148 T CB 1.262 70.109 68.868 -0.034 0.000 1.225 148 T HN 2.226 nan 8.240 nan 0.000 0.515 149 G N 0.953 109.796 108.800 0.072 0.000 2.313 149 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.215 149 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.215 149 G C 0.355 175.297 174.900 0.070 0.000 1.023 149 G CA 0.102 45.249 45.100 0.078 0.000 0.626 149 G HN 1.650 nan 8.290 nan 0.000 0.503 150 T N 0.799 115.383 114.554 0.050 0.000 2.771 150 T HA 0.441 4.790 4.350 -0.000 0.000 0.277 150 T C 0.338 175.078 174.700 0.068 0.000 0.919 150 T CA 0.726 62.854 62.100 0.048 0.000 1.163 150 T CB 0.595 69.482 68.868 0.031 0.000 0.876 150 T HN 0.616 nan 8.240 nan 0.000 0.545 151 D N 1.993 122.436 120.400 0.072 0.000 2.981 151 D HA -0.143 4.497 4.640 -0.000 0.000 0.223 151 D C 1.295 177.663 176.300 0.114 0.000 1.151 151 D CA 1.788 55.838 54.000 0.082 0.000 0.827 151 D CB -1.537 39.309 40.800 0.077 0.000 1.101 151 D HN 1.215 nan 8.370 nan 0.000 0.426 152 G N -1.467 107.413 108.800 0.132 0.000 2.168 152 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.263 152 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.263 152 G C 0.318 175.400 174.900 0.303 0.000 0.977 152 G CA 0.434 45.648 45.100 0.190 0.000 0.659 152 G HN 0.484 nan 8.290 nan 0.000 0.533 153 N N -0.544 118.289 118.700 0.222 0.000 2.478 153 N HA 0.631 5.371 4.740 -0.000 0.000 0.275 153 N C -0.413 175.088 175.510 -0.014 0.000 1.221 153 N CA -0.506 52.666 53.050 0.203 0.000 0.979 153 N CB 1.542 40.105 38.487 0.127 0.000 1.202 153 N HN 0.340 nan 8.380 nan 0.000 0.564 154 L N 0.958 122.025 121.223 -0.260 0.000 2.295 154 L HA 0.340 4.680 4.340 -0.000 0.000 0.281 154 L C -0.618 176.109 176.870 -0.238 0.000 1.018 154 L CA -0.339 54.204 54.840 -0.495 0.000 0.841 154 L CB 0.611 42.012 42.059 -1.097 0.000 1.218 154 L HN 0.271 nan 8.230 nan 0.000 0.424 155 E N 5.883 125.992 120.200 -0.152 0.000 2.089 155 E HA 0.169 4.519 4.350 -0.000 0.000 0.284 155 E C 0.775 177.315 176.600 -0.101 0.000 1.023 155 E CA -0.122 56.227 56.400 -0.085 0.000 0.819 155 E CB 1.627 31.301 29.700 -0.044 0.000 1.076 155 E HN 0.779 nan 8.360 nan 0.000 0.396 156 L N 1.674 122.839 121.223 -0.095 0.000 2.217 156 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 156 L C 1.275 178.102 176.870 -0.071 0.000 1.107 156 L CA 1.027 55.807 54.840 -0.100 0.000 0.783 156 L CB -0.137 41.858 42.059 -0.107 0.000 0.919 156 L HN 0.444 nan 8.230 nan 0.000 0.442 157 T N -3.638 110.888 114.554 -0.047 0.000 2.901 157 T HA 0.442 4.792 4.350 -0.000 0.000 0.293 157 T C -0.292 174.394 174.700 -0.024 0.000 1.084 157 T CA -0.934 61.144 62.100 -0.036 0.000 1.008 157 T CB 2.439 71.292 68.868 -0.025 0.000 1.170 157 T HN -0.065 nan 8.240 nan 0.000 0.509 158 R N -0.212 120.275 120.500 -0.022 0.000 2.827 158 R HA 0.458 4.798 4.340 -0.000 0.000 0.269 158 R C 0.001 176.299 176.300 -0.003 0.000 1.048 158 R CA 0.301 56.392 56.100 -0.014 0.000 1.173 158 R CB 0.096 30.387 30.300 -0.015 0.000 1.070 158 R HN 0.554 nan 8.270 nan 0.000 0.498 159 V N 0.737 120.651 119.914 0.001 0.000 3.363 159 V HA 0.068 4.188 4.120 -0.000 0.000 0.270 159 V C -0.402 175.698 176.094 0.011 0.000 1.667 159 V CA 0.472 62.778 62.300 0.010 0.000 1.034 159 V CB -0.299 31.534 31.823 0.016 0.000 0.857 159 V HN 1.113 nan 8.190 nan 0.000 0.410 160 S N 0.642 116.345 115.700 0.006 0.000 3.859 160 S HA -0.252 4.218 4.470 -0.000 0.000 0.678 160 S C 0.850 175.456 174.600 0.010 0.000 1.658 160 S CA 0.611 58.815 58.200 0.007 0.000 1.761 160 S CB -1.298 61.907 63.200 0.007 0.000 0.350 160 S HN 0.555 nan 8.310 nan 0.000 1.312 161 S N 1.782 117.488 115.700 0.010 0.000 2.356 161 S HA -0.126 4.343 4.470 -0.000 0.000 0.223 161 S C 1.436 176.045 174.600 0.015 0.000 1.032 161 S CA 1.625 59.832 58.200 0.012 0.000 1.005 161 S CB -1.027 62.179 63.200 0.010 0.000 0.867 161 S HN 1.077 nan 8.310 nan 0.000 0.449 162 N N 1.200 119.909 118.700 0.015 0.000 2.501 162 N HA 0.268 5.008 4.740 -0.000 0.000 0.195 162 N C 0.905 176.428 175.510 0.022 0.000 1.213 162 N CA 0.614 53.674 53.050 0.018 0.000 0.864 162 N CB -0.490 38.006 38.487 0.016 0.000 0.999 162 N HN 0.401 nan 8.380 nan 0.000 0.454 163 G N -0.391 108.423 108.800 0.023 0.000 2.153 163 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.252 163 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.252 163 G C -0.121 174.797 174.900 0.030 0.000 0.994 163 G CA 0.437 45.553 45.100 0.028 0.000 0.698 163 G HN 0.732 nan 8.290 nan 0.000 0.521 164 S N 0.882 116.598 115.700 0.026 0.000 2.457 164 S HA 0.715 5.185 4.470 -0.000 0.000 0.289 164 S C -1.718 172.899 174.600 0.027 0.000 1.163 164 S CA -1.413 56.804 58.200 0.029 0.000 1.078 164 S CB 2.768 65.984 63.200 0.025 0.000 0.987 164 S HN 0.327 nan 8.310 nan 0.000 0.482 165 P HA 0.082 nan 4.420 nan 0.000 0.268 165 P C -0.893 176.420 177.300 0.022 0.000 1.208 165 P CA -0.111 63.007 63.100 0.030 0.000 0.777 165 P CB 0.478 32.205 31.700 0.044 0.000 0.875 166 Q N 0.765 120.571 119.800 0.010 0.000 2.257 166 Q HA 0.533 4.873 4.340 -0.000 0.000 0.262 166 Q C 0.679 176.675 176.000 -0.007 0.000 0.997 166 Q CA -0.587 55.215 55.803 -0.001 0.000 0.873 166 Q CB 1.694 30.427 28.738 -0.008 0.000 1.312 166 Q HN 0.559 nan 8.270 nan 0.000 0.450 167 G N -0.149 108.639 108.800 -0.020 0.000 2.547 167 G HA2 0.302 4.262 3.960 -0.000 0.000 0.291 167 G HA3 0.302 4.262 3.960 -0.000 0.000 0.291 167 G C -0.344 174.529 174.900 -0.044 0.000 1.211 167 G CA -0.477 44.601 45.100 -0.037 0.000 0.950 167 G HN 0.620 nan 8.290 nan 0.000 0.504 168 S N -1.518 114.147 115.700 -0.058 0.000 3.477 168 S HA -0.153 4.317 4.470 -0.000 0.000 0.371 168 S C 0.334 174.906 174.600 -0.046 0.000 0.965 168 S CA 1.006 59.173 58.200 -0.055 0.000 1.239 168 S CB -1.354 61.812 63.200 -0.056 0.000 0.918 168 S HN 1.084 nan 8.310 nan 0.000 0.498 169 S N -0.246 115.429 115.700 -0.042 0.000 2.568 169 S HA 0.854 5.324 4.470 -0.000 0.000 0.293 169 S C -0.607 173.963 174.600 -0.048 0.000 1.089 169 S CA -0.498 57.677 58.200 -0.041 0.000 0.945 169 S CB 1.865 65.046 63.200 -0.032 0.000 1.077 169 S HN 0.400 nan 8.310 nan 0.000 0.485 170 V N 1.969 121.850 119.914 -0.055 0.000 2.891 170 V HA 0.843 4.963 4.120 -0.000 0.000 0.304 170 V C 0.166 176.214 176.094 -0.075 0.000 1.171 170 V CA -0.064 62.194 62.300 -0.070 0.000 0.943 170 V CB 1.881 33.656 31.823 -0.080 0.000 1.037 170 V HN 1.142 nan 8.190 nan 0.000 0.427 171 G N 3.683 112.430 108.800 -0.088 0.000 2.698 171 G HA2 0.826 4.786 3.960 -0.000 0.000 0.293 171 G HA3 0.826 4.786 3.960 -0.000 0.000 0.293 171 G C -1.690 173.149 174.900 -0.100 0.000 1.437 171 G CA -0.774 44.273 45.100 -0.087 0.000 0.852 171 G HN 0.615 nan 8.290 nan 0.000 0.499 172 R N -0.913 119.537 120.500 -0.082 0.000 2.799 172 R HA 0.829 5.169 4.340 -0.000 0.000 0.270 172 R C -1.096 175.179 176.300 -0.041 0.000 1.010 172 R CA -0.833 55.238 56.100 -0.049 0.000 0.916 172 R CB 2.588 32.886 30.300 -0.005 0.000 1.228 172 R HN 0.949 nan 8.270 nan 0.000 0.469 173 A N 1.815 124.614 122.820 -0.034 0.000 2.402 173 A HA 0.650 4.970 4.320 -0.000 0.000 0.291 173 A C -1.628 175.974 177.584 0.030 0.000 1.051 173 A CA -0.572 51.443 52.037 -0.036 0.000 0.716 173 A CB 0.780 19.705 19.000 -0.126 0.000 1.223 173 A HN 0.366 nan 8.150 nan 0.000 0.425 174 L N 1.939 123.214 121.223 0.087 0.000 2.354 174 L HA 0.620 4.960 4.340 -0.000 0.000 0.269 174 L C -0.195 176.788 176.870 0.189 0.000 1.005 174 L CA -0.480 54.428 54.840 0.113 0.000 0.819 174 L CB 1.268 43.331 42.059 0.008 0.000 1.311 174 L HN 0.667 nan 8.230 nan 0.000 0.423 175 F N 0.937 120.911 119.950 0.041 0.000 2.529 175 F HA 0.054 4.581 4.527 -0.000 0.000 0.365 175 F C 1.140 176.921 175.800 -0.030 0.000 1.102 175 F CA 0.006 57.941 58.000 -0.109 0.000 1.271 175 F CB 0.444 39.234 39.000 -0.351 0.000 1.120 175 F HN 0.495 nan 8.300 nan 0.000 0.579 176 Y N 4.536 124.369 120.300 -0.779 0.000 2.081 176 Y HA -0.062 4.488 4.550 -0.000 0.000 0.280 176 Y C 1.342 176.964 175.900 -0.463 0.000 1.163 176 Y CA 1.674 59.439 58.100 -0.558 0.000 1.135 176 Y CB -0.663 37.480 38.460 -0.527 0.000 0.970 176 Y HN 0.588 nan 8.280 nan 0.000 0.498 177 A N 1.033 123.524 122.820 -0.549 0.000 2.425 177 A HA 0.339 4.659 4.320 -0.000 0.000 0.249 177 A C -2.357 175.236 177.584 0.016 0.000 1.084 177 A CA -1.241 50.694 52.037 -0.170 0.000 0.781 177 A CB -0.470 18.540 19.000 0.018 0.000 1.019 177 A HN 0.211 nan 8.150 nan 0.000 0.490 178 P HA 0.353 nan 4.420 nan 0.000 0.272 178 P C -0.861 176.652 177.300 0.355 0.000 1.230 178 P CA -0.193 63.005 63.100 0.162 0.000 0.788 178 P CB 0.786 32.555 31.700 0.116 0.000 0.949 179 V N 1.325 121.429 119.914 0.316 0.000 2.604 179 V HA 0.216 4.336 4.120 -0.000 0.000 0.305 179 V C -0.155 175.931 176.094 -0.012 0.000 1.043 179 V CA -0.507 61.925 62.300 0.220 0.000 0.888 179 V CB 1.451 33.359 31.823 0.142 0.000 0.995 179 V HN 0.568 nan 8.190 nan 0.000 0.429 180 H N 3.495 122.305 119.070 -0.435 0.000 2.908 180 H HA 0.283 4.839 4.556 -0.000 0.000 0.269 180 H C 0.715 175.807 175.328 -0.393 0.000 1.303 180 H CA -0.502 54.991 56.048 -0.925 0.000 1.341 180 H CB 0.912 29.998 29.762 -1.127 0.000 1.519 180 H HN 0.630 nan 8.280 nan 0.000 0.505 181 I N 5.992 126.486 120.570 -0.126 0.000 3.251 181 I HA -0.004 4.166 4.170 -0.000 0.000 0.277 181 I C -0.280 175.961 176.117 0.207 0.000 1.268 181 I CA 0.388 61.731 61.300 0.072 0.000 1.449 181 I CB -0.026 38.054 38.000 0.134 0.000 1.083 181 I HN 0.557 nan 8.210 nan 0.000 0.464 182 W N -0.444 120.806 121.300 -0.083 0.000 3.057 182 W HA 0.529 5.189 4.660 -0.000 0.000 0.328 182 W C -1.446 174.979 176.519 -0.157 0.000 1.232 182 W CA -0.840 56.456 57.345 -0.083 0.000 1.187 182 W CB 0.437 29.915 29.460 0.030 0.000 1.417 182 W HN -0.098 nan 8.180 nan 0.000 0.569 183 E N 0.341 120.681 120.200 0.234 0.000 2.380 183 E HA 0.321 4.671 4.350 -0.000 0.000 0.281 183 E C -0.099 176.687 176.600 0.311 0.000 0.999 183 E CA -0.341 56.126 56.400 0.112 0.000 0.800 183 E CB 2.305 31.913 29.700 -0.152 0.000 1.228 183 E HN 0.317 nan 8.360 nan 0.000 0.436 184 S N 1.141 117.033 115.700 0.320 0.000 2.353 184 S HA -0.217 4.253 4.470 -0.000 0.000 0.222 184 S C 1.739 176.419 174.600 0.134 0.000 1.035 184 S CA 1.733 60.077 58.200 0.240 0.000 1.025 184 S CB -0.334 62.989 63.200 0.206 0.000 0.902 184 S HN 0.589 nan 8.310 nan 0.000 0.440 185 S N 1.822 117.582 115.700 0.099 0.000 2.400 185 S HA 0.045 4.515 4.470 -0.000 0.000 0.232 185 S C 0.902 175.528 174.600 0.044 0.000 1.025 185 S CA 0.641 58.878 58.200 0.061 0.000 0.993 185 S CB -0.670 62.559 63.200 0.049 0.000 0.808 185 S HN 0.566 nan 8.310 nan 0.000 0.478 186 A N 1.135 123.980 122.820 0.042 0.000 2.573 186 A HA 0.237 4.557 4.320 -0.000 0.000 0.250 186 A C 1.297 178.897 177.584 0.027 0.000 1.049 186 A CA 0.247 52.298 52.037 0.024 0.000 0.767 186 A CB 0.107 19.125 19.000 0.031 0.000 0.965 186 A HN 0.359 nan 8.150 nan 0.000 0.514 187 V N 3.244 123.163 119.914 0.008 0.000 2.379 187 V HA -0.024 4.096 4.120 -0.000 0.000 0.243 187 V C 0.637 176.725 176.094 -0.009 0.000 1.035 187 V CA 1.516 63.816 62.300 0.000 0.000 1.035 187 V CB -0.184 31.634 31.823 -0.008 0.000 0.673 187 V HN 0.636 nan 8.190 nan 0.000 0.457 188 V N -0.112 119.793 119.914 -0.015 0.000 2.668 188 V HA 0.837 4.957 4.120 -0.000 0.000 0.304 188 V C -0.590 175.497 176.094 -0.011 0.000 1.071 188 V CA -0.359 61.926 62.300 -0.025 0.000 0.894 188 V CB 1.406 33.202 31.823 -0.045 0.000 1.008 188 V HN 0.275 nan 8.190 nan 0.000 0.425 189 A N 3.677 126.505 122.820 0.012 0.000 2.374 189 A HA 1.022 5.342 4.320 -0.000 0.000 0.305 189 A C -0.282 177.347 177.584 0.076 0.000 1.053 189 A CA -0.190 51.883 52.037 0.060 0.000 0.726 189 A CB 1.923 20.999 19.000 0.128 0.000 1.229 189 A HN 1.356 nan 8.150 nan 0.000 0.431 190 S N 0.452 116.205 115.700 0.089 0.000 2.588 190 S HA 0.897 5.367 4.470 -0.000 0.000 0.269 190 S C -0.878 173.804 174.600 0.135 0.000 1.157 190 S CA -0.625 57.611 58.200 0.061 0.000 0.824 190 S CB 1.304 64.456 63.200 -0.080 0.000 1.126 190 S HN 1.955 nan 8.310 nan 0.000 0.464 191 F N -1.077 118.890 119.950 0.029 0.000 2.654 191 F HA 0.887 5.414 4.527 -0.000 0.000 0.308 191 F C -1.371 174.340 175.800 -0.148 0.000 1.108 191 F CA -0.794 57.122 58.000 -0.140 0.000 0.957 191 F CB 1.308 40.273 39.000 -0.057 0.000 1.309 191 F HN 0.955 nan 8.300 nan 0.000 0.446 192 E N 2.277 122.398 120.200 -0.131 0.000 2.321 192 E HA 0.814 5.164 4.350 -0.000 0.000 0.278 192 E C -2.061 174.406 176.600 -0.221 0.000 0.902 192 E CA -1.311 54.980 56.400 -0.182 0.000 0.758 192 E CB 2.198 31.770 29.700 -0.214 0.000 1.213 192 E HN 1.177 nan 8.360 nan 0.000 0.426 193 A N 2.218 124.935 122.820 -0.172 0.000 2.401 193 A HA 0.812 5.132 4.320 -0.000 0.000 0.310 193 A C -0.833 176.658 177.584 -0.155 0.000 1.075 193 A CA -0.636 51.348 52.037 -0.088 0.000 0.746 193 A CB 2.222 21.163 19.000 -0.098 0.000 1.277 193 A HN 0.551 nan 8.150 nan 0.000 0.425 194 T N 1.588 116.193 114.554 0.086 0.000 2.933 194 T HA 0.714 5.064 4.350 -0.000 0.000 0.305 194 T C -1.183 173.799 174.700 0.469 0.000 1.092 194 T CA -0.184 61.983 62.100 0.113 0.000 1.008 194 T CB 0.940 69.825 68.868 0.029 0.000 1.102 194 T HN 1.128 nan 8.240 nan 0.000 0.469 195 F N -0.759 119.323 119.950 0.220 0.000 2.628 195 F HA 0.743 5.270 4.527 -0.000 0.000 0.309 195 F C -0.367 175.577 175.800 0.240 0.000 1.108 195 F CA -1.182 56.990 58.000 0.288 0.000 0.971 195 F CB 0.779 39.926 39.000 0.245 0.000 1.279 195 F HN 0.528 nan 8.300 nan 0.000 0.441 196 T N 0.941 115.673 114.554 0.297 0.000 2.824 196 T HA 0.806 5.156 4.350 -0.000 0.000 0.280 196 T C -0.850 173.996 174.700 0.243 0.000 0.995 196 T CA -0.499 61.644 62.100 0.072 0.000 1.009 196 T CB 1.394 70.284 68.868 0.036 0.000 0.955 196 T HN 0.834 nan 8.240 nan 0.000 0.452 197 F N 1.100 121.135 119.950 0.142 0.000 2.620 197 F HA 0.872 5.399 4.527 -0.000 0.000 0.320 197 F C -1.489 174.416 175.800 0.176 0.000 1.069 197 F CA -2.071 56.048 58.000 0.198 0.000 0.953 197 F CB 1.471 40.623 39.000 0.254 0.000 1.322 197 F HN 0.580 nan 8.300 nan 0.000 0.479 198 L N 3.137 124.594 121.223 0.389 0.000 2.518 198 L HA 0.556 4.896 4.340 -0.000 0.000 0.262 198 L C -1.726 175.342 176.870 0.331 0.000 0.982 198 L CA -0.664 54.350 54.840 0.290 0.000 0.873 198 L CB 1.036 43.200 42.059 0.176 0.000 1.198 198 L HN 0.695 nan 8.230 nan 0.000 0.427 199 I N 4.579 125.395 120.570 0.410 0.000 2.291 199 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 199 I C -0.074 176.164 176.117 0.203 0.000 1.050 199 I CA -0.353 61.129 61.300 0.303 0.000 1.245 199 I CB 0.981 39.191 38.000 0.349 0.000 1.405 199 I HN 0.572 nan 8.210 nan 0.000 0.478 200 K N 4.392 124.881 120.400 0.147 0.000 2.270 200 K HA 0.517 4.837 4.320 -0.000 0.000 0.255 200 K C -0.851 175.802 176.600 0.088 0.000 0.936 200 K CA -0.453 55.897 56.287 0.104 0.000 0.809 200 K CB 1.812 34.366 32.500 0.090 0.000 1.131 200 K HN 0.437 nan 8.250 nan 0.000 0.427 201 S N 5.182 120.926 115.700 0.073 0.000 2.774 201 S HA 0.329 4.799 4.470 -0.000 0.000 0.297 201 S C -1.779 172.859 174.600 0.063 0.000 1.143 201 S CA -1.787 56.459 58.200 0.076 0.000 1.090 201 S CB 1.151 64.400 63.200 0.082 0.000 1.019 201 S HN 0.602 nan 8.310 nan 0.000 0.482 202 P HA -0.102 nan 4.420 nan 0.000 0.215 202 P C 0.592 177.923 177.300 0.052 0.000 1.157 202 P CA 1.248 64.377 63.100 0.049 0.000 0.863 202 P CB 0.059 31.786 31.700 0.045 0.000 0.787 203 D N -0.321 120.119 120.400 0.066 0.000 2.309 203 D HA -0.076 4.564 4.640 -0.000 0.000 0.212 203 D C 0.523 176.872 176.300 0.082 0.000 0.968 203 D CA 0.947 54.990 54.000 0.072 0.000 0.882 203 D CB -0.523 40.332 40.800 0.091 0.000 0.918 203 D HN 0.140 nan 8.370 nan 0.000 0.503 204 S N 0.000 115.750 115.700 0.083 0.000 3.783 204 S HA -0.269 4.201 4.470 -0.000 0.000 0.497 204 S C -0.584 174.087 174.600 0.119 0.000 0.804 204 S CA 0.546 58.788 58.200 0.069 0.000 1.361 204 S CB -1.868 61.356 63.200 0.041 0.000 0.873 204 S HN 0.703 nan 8.310 nan 0.000 0.671 205 H N 1.125 120.190 119.070 -0.008 0.000 5.420 205 H HA 0.347 4.903 4.556 0.000 0.000 0.806 205 H C -2.999 172.337 175.328 0.013 0.000 1.944 205 H CA -0.399 55.618 56.048 -0.051 0.000 1.511 205 H CB 0.534 30.213 29.762 -0.139 0.000 3.954 205 H HN 0.321 nan 8.280 nan 0.000 0.682 206 P HA 0.419 nan 4.420 nan 0.000 0.268 206 P C -1.095 176.352 177.300 0.245 0.000 1.208 206 P CA 0.216 63.394 63.100 0.130 0.000 0.777 206 P CB 1.053 32.791 31.700 0.064 0.000 0.875 207 A N 1.746 124.674 122.820 0.179 0.000 2.581 207 A HA 0.322 4.642 4.320 -0.000 0.000 0.309 207 A C -0.664 176.956 177.584 0.060 0.000 1.022 207 A CA -0.381 51.711 52.037 0.090 0.000 0.833 207 A CB 0.078 18.973 19.000 -0.175 0.000 1.208 207 A HN 0.438 nan 8.150 nan 0.000 0.388 208 D N 0.174 120.606 120.400 0.053 0.000 2.480 208 D HA 0.466 5.106 4.640 -0.000 0.000 0.243 208 D C 0.648 177.015 176.300 0.111 0.000 1.120 208 D CA 1.374 55.415 54.000 0.069 0.000 0.835 208 D CB 1.140 41.949 40.800 0.016 0.000 1.204 208 D HN 1.654 nan 8.370 nan 0.000 0.513 209 G N 0.034 108.887 108.800 0.088 0.000 2.347 209 G HA2 0.126 4.086 3.960 -0.000 0.000 0.477 209 G HA3 0.126 4.086 3.960 -0.000 0.000 0.477 209 G C -1.534 173.380 174.900 0.024 0.000 1.349 209 G CA -0.965 44.185 45.100 0.082 0.000 1.000 209 G HN 0.029 nan 8.290 nan 0.000 0.605 210 I N 0.150 120.716 120.570 -0.007 0.000 2.846 210 I HA 0.820 4.990 4.170 -0.000 0.000 0.307 210 I C 0.406 176.495 176.117 -0.047 0.000 1.053 210 I CA -0.961 60.310 61.300 -0.049 0.000 1.050 210 I CB 2.193 40.154 38.000 -0.064 0.000 1.239 210 I HN 1.228 nan 8.210 nan 0.000 0.439 211 A N 3.300 126.085 122.820 -0.057 0.000 2.574 211 A HA 0.681 5.001 4.320 -0.000 0.000 0.297 211 A C -1.713 175.892 177.584 0.034 0.000 1.062 211 A CA -0.391 51.654 52.037 0.014 0.000 0.686 211 A CB 1.500 20.502 19.000 0.004 0.000 1.285 211 A HN 0.554 nan 8.150 nan 0.000 0.403 212 F N 3.052 123.002 119.950 -0.001 0.000 2.420 212 F HA 0.778 5.305 4.527 -0.000 0.000 0.342 212 F C -0.832 175.059 175.800 0.153 0.000 1.113 212 F CA -1.234 56.746 58.000 -0.033 0.000 1.059 212 F CB 0.809 39.851 39.000 0.071 0.000 1.128 212 F HN 0.619 nan 8.300 nan 0.000 0.475 213 F N 5.311 124.712 119.950 -0.915 0.000 2.629 213 F HA 0.843 5.370 4.527 -0.000 0.000 0.316 213 F C -1.916 173.463 175.800 -0.701 0.000 1.081 213 F CA -1.871 55.747 58.000 -0.636 0.000 0.954 213 F CB 1.129 39.911 39.000 -0.363 0.000 1.337 213 F HN 0.283 nan 8.300 nan 0.000 0.474 214 I N 2.006 122.388 120.570 -0.314 0.000 2.545 214 I HA 0.697 4.867 4.170 -0.000 0.000 0.292 214 I C -0.722 175.387 176.117 -0.014 0.000 1.040 214 I CA -0.585 60.538 61.300 -0.295 0.000 1.068 214 I CB 2.299 40.181 38.000 -0.197 0.000 1.251 214 I HN 0.954 nan 8.210 nan 0.000 0.424 215 S N 3.257 118.948 115.700 -0.014 0.000 2.672 215 S HA 0.434 4.904 4.470 -0.000 0.000 0.271 215 S C -1.269 173.361 174.600 0.050 0.000 1.171 215 S CA -1.168 57.079 58.200 0.078 0.000 0.817 215 S CB 1.379 64.685 63.200 0.177 0.000 1.150 215 S HN 0.666 nan 8.310 nan 0.000 0.478 216 N N 0.433 119.170 118.700 0.061 0.000 2.479 216 N HA 0.136 4.876 4.740 -0.000 0.000 0.257 216 N C 1.187 176.713 175.510 0.027 0.000 1.232 216 N CA -0.405 52.676 53.050 0.053 0.000 0.920 216 N CB 0.299 38.815 38.487 0.049 0.000 1.105 216 N HN 0.700 nan 8.380 nan 0.000 0.444 217 I N 0.044 120.625 120.570 0.017 0.000 2.229 217 I HA -0.325 3.845 4.170 -0.000 0.000 0.250 217 I C 1.288 177.379 176.117 -0.043 0.000 1.096 217 I CA 1.712 63.000 61.300 -0.021 0.000 1.358 217 I CB -0.399 37.578 38.000 -0.038 0.000 1.047 217 I HN 0.642 nan 8.210 nan 0.000 0.422 218 D N -0.053 120.328 120.400 -0.031 0.000 2.358 218 D HA 0.009 4.649 4.640 -0.000 0.000 0.224 218 D C 0.782 177.067 176.300 -0.025 0.000 1.123 218 D CA -0.040 53.937 54.000 -0.039 0.000 0.833 218 D CB -0.068 40.709 40.800 -0.039 0.000 0.946 218 D HN 0.093 nan 8.370 nan 0.000 0.505 219 S N 0.629 116.326 115.700 -0.005 0.000 2.563 219 S HA 0.269 4.739 4.470 -0.000 0.000 0.284 219 S C 0.177 174.766 174.600 -0.017 0.000 1.331 219 S CA -0.115 58.084 58.200 -0.002 0.000 1.047 219 S CB 0.366 63.591 63.200 0.043 0.000 0.859 219 S HN 0.476 nan 8.310 nan 0.000 0.514 220 S N 3.905 119.576 115.700 -0.048 0.000 2.638 220 S HA 0.553 5.023 4.470 -0.000 0.000 0.274 220 S C -0.559 173.980 174.600 -0.102 0.000 1.157 220 S CA -1.084 57.080 58.200 -0.061 0.000 0.826 220 S CB 0.410 63.580 63.200 -0.050 0.000 1.139 220 S HN 0.704 nan 8.310 nan 0.000 0.474 221 I N 2.244 122.750 120.570 -0.107 0.000 2.668 221 I HA 0.189 4.359 4.170 -0.000 0.000 0.285 221 I C -2.089 173.963 176.117 -0.108 0.000 1.168 221 I CA -1.178 60.042 61.300 -0.133 0.000 1.424 221 I CB -0.102 37.829 38.000 -0.115 0.000 1.377 221 I HN 0.484 nan 8.210 nan 0.000 0.560 222 P HA 0.157 nan 4.420 nan 0.000 0.276 222 P C -0.607 176.655 177.300 -0.063 0.000 1.244 222 P CA -0.437 62.615 63.100 -0.080 0.000 0.801 222 P CB 0.618 32.270 31.700 -0.080 0.000 1.006 223 S N 0.701 116.374 115.700 -0.043 0.000 2.560 223 S HA 0.315 4.785 4.470 -0.000 0.000 0.284 223 S C 1.348 175.928 174.600 -0.033 0.000 1.327 223 S CA 0.791 58.970 58.200 -0.036 0.000 1.055 223 S CB -0.468 62.715 63.200 -0.027 0.000 0.868 223 S HN 0.905 nan 8.310 nan 0.000 0.506 224 G N 2.206 110.985 108.800 -0.035 0.000 2.361 224 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.294 224 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.294 224 G C 0.530 175.412 174.900 -0.030 0.000 1.004 224 G CA 0.590 45.672 45.100 -0.031 0.000 0.870 224 G HN 1.038 nan 8.290 nan 0.000 0.510 225 S N -0.844 114.830 115.700 -0.044 0.000 2.679 225 S HA 0.383 4.853 4.470 -0.000 0.000 0.233 225 S C 1.163 175.731 174.600 -0.054 0.000 0.951 225 S CA 0.633 58.805 58.200 -0.047 0.000 0.973 225 S CB 0.067 63.217 63.200 -0.083 0.000 0.778 225 S HN 1.254 nan 8.310 nan 0.000 0.477 226 T N -1.832 112.693 114.554 -0.048 0.000 2.770 226 T HA 0.654 5.004 4.350 -0.000 0.000 0.281 226 T C 1.276 175.954 174.700 -0.037 0.000 0.981 226 T CA 0.051 62.121 62.100 -0.050 0.000 0.955 226 T CB 0.214 69.051 68.868 -0.051 0.000 1.060 226 T HN 1.171 nan 8.240 nan 0.000 0.531 227 G N 1.807 110.583 108.800 -0.041 0.000 2.583 227 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.292 227 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.292 227 G C 0.858 175.755 174.900 -0.004 0.000 1.203 227 G CA 1.073 46.151 45.100 -0.037 0.000 0.987 227 G HN 1.279 nan 8.290 nan 0.000 0.554 228 R N 0.640 121.151 120.500 0.019 0.000 2.200 228 R HA 0.109 4.449 4.340 -0.000 0.000 0.234 228 R C 2.376 178.726 176.300 0.082 0.000 1.127 228 R CA 2.070 58.211 56.100 0.068 0.000 0.989 228 R CB -0.456 29.893 30.300 0.081 0.000 0.869 228 R HN 0.501 nan 8.270 nan 0.000 0.459 229 L N 1.062 122.322 121.223 0.063 0.000 2.599 229 L HA 0.155 4.495 4.340 -0.000 0.000 0.230 229 L C 0.695 177.594 176.870 0.049 0.000 1.141 229 L CA 0.087 54.988 54.840 0.102 0.000 0.877 229 L CB -0.262 41.840 42.059 0.071 0.000 1.009 229 L HN 0.230 nan 8.230 nan 0.000 0.447 230 L N 0.518 121.742 121.223 0.001 0.000 4.137 230 L HA -0.298 4.042 4.340 -0.000 0.000 0.421 230 L C 1.137 177.904 176.870 -0.172 0.000 1.162 230 L CA 0.461 55.263 54.840 -0.063 0.000 0.978 230 L CB -2.409 39.630 42.059 -0.033 0.000 1.957 230 L HN 0.564 nan 8.230 nan 0.000 0.978 231 G N -1.042 107.656 108.800 -0.170 0.000 2.249 231 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.273 231 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.273 231 G C 0.580 175.236 174.900 -0.406 0.000 1.036 231 G CA 0.651 45.608 45.100 -0.239 0.000 0.824 231 G HN 0.471 nan 8.290 nan 0.000 0.504 232 L N -2.629 118.299 121.223 -0.491 0.000 2.638 232 L HA 0.473 4.813 4.340 -0.000 0.000 0.195 232 L C 0.782 177.146 176.870 -0.844 0.000 1.065 232 L CA -0.051 54.268 54.840 -0.869 0.000 0.859 232 L CB 0.112 41.384 42.059 -1.311 0.000 1.269 232 L HN 0.103 nan 8.230 nan 0.000 0.484 233 F N 1.009 120.885 119.950 -0.124 0.000 2.450 233 F HA 0.378 4.905 4.527 -0.000 0.000 0.332 233 F C -1.477 174.283 175.800 -0.067 0.000 1.093 233 F CA -2.334 55.617 58.000 -0.082 0.000 1.003 233 F CB 0.120 39.084 39.000 -0.060 0.000 1.151 233 F HN -0.221 nan 8.300 nan 0.000 0.474 234 P HA -0.043 nan 4.420 nan 0.000 0.222 234 P C -0.581 176.752 177.300 0.055 0.000 1.153 234 P CA 1.180 64.311 63.100 0.051 0.000 0.798 234 P CB 0.188 31.908 31.700 0.034 0.000 0.796 235 D N -1.824 118.622 120.400 0.078 0.000 2.744 235 D HA 0.467 5.107 4.640 -0.000 0.000 0.304 235 D C -0.450 175.867 176.300 0.028 0.000 1.179 235 D CA -1.029 52.995 54.000 0.040 0.000 1.024 235 D CB 0.051 40.862 40.800 0.018 0.000 1.453 235 D HN -0.145 nan 8.370 nan 0.000 0.529 236 A N -0.383 122.434 122.820 -0.005 0.000 2.545 236 A HA 0.275 4.595 4.320 -0.000 0.000 0.277 236 A C 0.018 177.560 177.584 -0.070 0.000 1.301 236 A CA -0.526 51.488 52.037 -0.039 0.000 0.935 236 A CB -1.320 17.671 19.000 -0.016 0.000 1.093 236 A HN 0.463 nan 8.150 nan 0.000 0.519 237 N N 0.000 118.660 118.700 -0.067 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 53.010 53.050 -0.067 0.000 0.885 237 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667