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 1nio_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANVSFSLSGA DSKSYSKFIT ALRKALPSKE KVSNIPLLLP SASGASRYIL DATA SEQUENCE MQLSNYDAKA ITMAIDVTNV YIMGYLVNST SYFFNESDAK LASQYVFKGS DATA SEQUENCE TIVTLPYSGN YERLQNAAGK VREKIPLGFR AFDSAITSLF HYDSTAAAGA DATA SEQUENCE FLVIIQTTAE ASRFKYIEGQ IIKRIPKNEV PSPAALSLEN EWSALSKQIQ DATA SEQUENCE LAQTNNGAFR TPVVIIDNKG QRVEIKDVNS KVVTNNIKLL LNKQNIA 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 0.000 177.648 177.584 0.107 0.000 1.274 1 A CA 0.000 52.109 52.037 0.120 0.000 0.836 1 A CB 0.000 19.076 19.000 0.126 0.000 0.831 2 N N -0.738 118.031 118.700 0.115 0.000 2.300 2 N HA 0.175 4.915 4.740 0.000 0.000 0.179 2 N C 0.506 176.086 175.510 0.115 0.000 1.016 2 N CA 1.833 54.943 53.050 0.100 0.000 0.876 2 N CB 0.304 38.846 38.487 0.091 0.000 0.979 2 N HN 1.168 nan 8.380 nan 0.000 0.432 3 V N -3.012 116.995 119.914 0.156 0.000 3.049 3 V HA 0.877 4.997 4.120 0.000 0.000 0.309 3 V C -0.794 175.439 176.094 0.231 0.000 1.148 3 V CA -1.059 61.369 62.300 0.213 0.000 0.990 3 V CB 2.030 34.014 31.823 0.268 0.000 1.039 3 V HN 0.080 nan 8.190 nan 0.000 0.430 4 S N 2.455 118.287 115.700 0.220 0.000 2.570 4 S HA 0.888 5.359 4.470 0.000 0.000 0.270 4 S C -1.369 173.221 174.600 -0.015 0.000 1.149 4 S CA -0.607 57.647 58.200 0.089 0.000 0.837 4 S CB 2.081 65.302 63.200 0.034 0.000 1.124 4 S HN 1.961 nan 8.310 nan 0.000 0.465 5 F N 0.895 120.589 119.950 -0.425 0.000 2.596 5 F HA 0.711 5.238 4.527 -0.000 0.000 0.311 5 F C -1.266 174.282 175.800 -0.421 0.000 1.116 5 F CA -0.155 57.497 58.000 -0.581 0.000 0.957 5 F CB 2.073 40.250 39.000 -1.370 0.000 1.250 5 F HN 0.747 nan 8.300 nan 0.000 0.444 6 S N 6.227 121.230 115.700 -1.163 0.000 2.502 6 S HA 0.438 4.908 4.470 0.000 0.000 0.304 6 S C 0.571 174.401 174.600 -1.284 0.000 1.097 6 S CA -0.744 56.886 58.200 -0.950 0.000 1.045 6 S CB 1.870 64.748 63.200 -0.537 0.000 1.019 6 S HN 0.801 nan 8.310 nan 0.000 0.481 7 L N 1.588 122.152 121.223 -1.098 0.000 2.217 7 L HA 0.048 4.388 4.340 0.000 0.000 0.211 7 L C 1.524 177.943 176.870 -0.752 0.000 1.107 7 L CA 0.561 54.736 54.840 -1.108 0.000 0.783 7 L CB -0.044 41.172 42.059 -1.405 0.000 0.919 7 L HN 0.651 nan 8.230 nan 0.000 0.442 8 S N 0.146 115.543 115.700 -0.505 0.000 2.509 8 S HA 0.227 4.697 4.470 0.000 0.000 0.287 8 S C 1.239 175.787 174.600 -0.087 0.000 1.248 8 S CA 0.501 58.615 58.200 -0.143 0.000 1.089 8 S CB 0.154 63.282 63.200 -0.120 0.000 0.900 8 S HN 0.617 nan 8.310 nan 0.000 0.496 9 G N 3.181 112.015 108.800 0.057 0.000 2.168 9 G HA2 -0.198 3.762 3.960 0.000 0.000 0.263 9 G HA3 -0.198 3.762 3.960 0.000 0.000 0.263 9 G C 0.327 175.273 174.900 0.077 0.000 0.977 9 G CA 0.215 45.350 45.100 0.059 0.000 0.659 9 G HN 1.440 nan 8.290 nan 0.000 0.533 10 A N 0.234 123.091 122.820 0.063 0.000 2.407 10 A HA 0.595 4.916 4.320 0.000 0.000 0.248 10 A C 0.546 178.372 177.584 0.403 0.000 1.082 10 A CA 0.836 52.980 52.037 0.178 0.000 0.785 10 A CB 0.438 19.468 19.000 0.050 0.000 1.020 10 A HN 0.973 nan 8.150 nan 0.000 0.489 11 D N -0.752 119.891 120.400 0.406 0.000 2.801 11 D HA 0.310 4.950 4.640 0.000 0.000 0.277 11 D C 1.030 177.538 176.300 0.347 0.000 1.125 11 D CA 0.256 54.452 54.000 0.326 0.000 1.102 11 D CB 0.043 40.954 40.800 0.186 0.000 1.400 11 D HN 0.433 nan 8.370 nan 0.000 0.601 12 S N -0.907 114.901 115.700 0.180 0.000 2.402 12 S HA -0.200 4.270 4.470 0.000 0.000 0.229 12 S C 1.621 176.367 174.600 0.244 0.000 1.021 12 S CA 1.424 59.730 58.200 0.176 0.000 0.974 12 S CB -0.390 62.846 63.200 0.060 0.000 0.800 12 S HN 0.549 nan 8.310 nan 0.000 0.484 13 K N 1.538 122.057 120.400 0.199 0.000 2.062 13 K HA -0.056 4.264 4.320 0.000 0.000 0.205 13 K C 2.352 179.084 176.600 0.220 0.000 1.051 13 K CA 1.379 57.769 56.287 0.171 0.000 0.941 13 K CB -0.342 32.232 32.500 0.124 0.000 0.719 13 K HN 0.578 nan 8.250 nan 0.000 0.440 14 S N -0.352 115.522 115.700 0.290 0.000 2.402 14 S HA -0.189 4.281 4.470 0.000 0.000 0.229 14 S C 1.974 176.871 174.600 0.495 0.000 1.021 14 S CA 0.702 59.112 58.200 0.350 0.000 0.974 14 S CB -0.640 62.763 63.200 0.338 0.000 0.800 14 S HN 0.519 nan 8.310 nan 0.000 0.484 15 Y N 2.427 122.973 120.300 0.409 0.000 2.184 15 Y HA -0.044 4.507 4.550 0.000 0.000 0.290 15 Y C 2.550 178.538 175.900 0.147 0.000 1.129 15 Y CA 1.555 59.800 58.100 0.242 0.000 1.144 15 Y CB -0.533 38.112 38.460 0.309 0.000 0.995 15 Y HN 0.264 nan 8.280 nan 0.000 0.513 16 S N 0.334 116.067 115.700 0.055 0.000 2.382 16 S HA -0.177 4.293 4.470 0.000 0.000 0.228 16 S C 1.799 176.351 174.600 -0.080 0.000 1.027 16 S CA 1.543 59.693 58.200 -0.083 0.000 0.991 16 S CB -0.230 62.995 63.200 0.041 0.000 0.823 16 S HN 0.426 nan 8.310 nan 0.000 0.469 17 K N 0.193 120.616 120.400 0.039 0.000 2.097 17 K HA -0.055 4.265 4.320 0.000 0.000 0.205 17 K C 1.844 178.481 176.600 0.063 0.000 1.050 17 K CA 1.214 57.536 56.287 0.058 0.000 0.938 17 K CB -0.261 32.309 32.500 0.118 0.000 0.718 17 K HN 0.376 nan 8.250 nan 0.000 0.442 18 F N 1.985 121.889 119.950 -0.077 0.000 2.102 18 F HA -0.195 4.332 4.527 0.000 0.000 0.298 18 F C 1.726 177.400 175.800 -0.209 0.000 1.105 18 F CA 1.219 59.155 58.000 -0.105 0.000 1.239 18 F CB -0.217 38.683 39.000 -0.166 0.000 0.991 18 F HN -0.137 nan 8.300 nan 0.000 0.474 19 I N 0.465 120.598 120.570 -0.729 0.000 2.286 19 I HA -0.245 3.925 4.170 0.000 0.000 0.248 19 I C 2.338 178.193 176.117 -0.436 0.000 1.115 19 I CA 1.644 62.470 61.300 -0.789 0.000 1.392 19 I CB -1.935 35.652 38.000 -0.689 0.000 1.065 19 I HN 0.202 nan 8.210 nan 0.000 0.418 20 T N 1.309 115.703 114.554 -0.266 0.000 2.746 20 T HA -0.103 4.248 4.350 0.000 0.000 0.267 20 T C 2.037 176.660 174.700 -0.127 0.000 1.039 20 T CA 1.518 63.527 62.100 -0.152 0.000 1.142 20 T CB -0.213 68.606 68.868 -0.081 0.000 0.866 20 T HN 0.452 nan 8.240 nan 0.000 0.444 21 A N 1.170 123.924 122.820 -0.110 0.000 1.930 21 A HA 0.008 4.328 4.320 0.000 0.000 0.217 21 A C 2.208 179.740 177.584 -0.087 0.000 1.175 21 A CA 1.133 53.141 52.037 -0.047 0.000 0.627 21 A CB -0.720 18.309 19.000 0.048 0.000 0.815 21 A HN 0.404 nan 8.150 nan 0.000 0.443 22 L N 0.027 121.119 121.223 -0.219 0.000 2.017 22 L HA -0.125 4.215 4.340 0.000 0.000 0.208 22 L C 2.402 179.185 176.870 -0.146 0.000 1.073 22 L CA 1.995 56.706 54.840 -0.214 0.000 0.745 22 L CB -0.711 41.084 42.059 -0.440 0.000 0.894 22 L HN 0.359 nan 8.230 nan 0.000 0.432 23 R N -0.400 119.999 120.500 -0.168 0.000 2.105 23 R HA -0.178 4.162 4.340 0.000 0.000 0.239 23 R C 2.171 178.430 176.300 -0.069 0.000 1.135 23 R CA 1.874 57.905 56.100 -0.114 0.000 0.967 23 R CB -0.289 29.942 30.300 -0.116 0.000 0.861 23 R HN 0.371 nan 8.270 nan 0.000 0.442 24 K N -0.169 120.195 120.400 -0.060 0.000 2.366 24 K HA 0.066 4.386 4.320 0.000 0.000 0.198 24 K C 1.794 178.382 176.600 -0.020 0.000 1.044 24 K CA 0.796 57.064 56.287 -0.033 0.000 0.973 24 K CB 0.253 32.739 32.500 -0.023 0.000 0.767 24 K HN 0.128 nan 8.250 nan 0.000 0.475 25 A N 0.961 123.770 122.820 -0.019 0.000 2.119 25 A HA 0.041 4.361 4.320 0.000 0.000 0.216 25 A C 0.717 178.299 177.584 -0.004 0.000 1.152 25 A CA 0.384 52.421 52.037 0.000 0.000 0.708 25 A CB -0.252 18.759 19.000 0.018 0.000 0.805 25 A HN 0.120 nan 8.150 nan 0.000 0.460 26 L N 2.229 123.442 121.223 -0.016 0.000 2.319 26 L HA 0.259 4.599 4.340 0.000 0.000 0.280 26 L C -1.979 174.879 176.870 -0.020 0.000 1.099 26 L CA -1.924 52.906 54.840 -0.017 0.000 0.828 26 L CB 0.658 42.705 42.059 -0.019 0.000 1.150 26 L HN 0.148 nan 8.230 nan 0.000 0.442 27 P HA 0.086 nan 4.420 nan 0.000 0.272 27 P C -0.689 176.594 177.300 -0.029 0.000 1.223 27 P CA -0.254 62.828 63.100 -0.029 0.000 0.784 27 P CB 1.541 33.218 31.700 -0.040 0.000 0.923 28 S N 0.884 116.568 115.700 -0.026 0.000 2.563 28 S HA 0.269 4.739 4.470 0.000 0.000 0.279 28 S C 0.209 174.794 174.600 -0.025 0.000 1.155 28 S CA -0.705 57.480 58.200 -0.025 0.000 0.928 28 S CB 0.834 64.022 63.200 -0.020 0.000 1.107 28 S HN 0.230 nan 8.310 nan 0.000 0.462 29 K N 2.603 122.986 120.400 -0.027 0.000 2.367 29 K HA 0.266 4.586 4.320 0.000 0.000 0.194 29 K C 0.468 177.055 176.600 -0.022 0.000 1.027 29 K CA 0.343 56.615 56.287 -0.025 0.000 1.075 29 K CB 0.084 32.567 32.500 -0.028 0.000 0.845 29 K HN 0.868 nan 8.250 nan 0.000 0.529 30 E N -0.756 119.431 120.200 -0.022 0.000 2.417 30 E HA 0.321 4.671 4.350 0.000 0.000 0.280 30 E C -1.443 175.146 176.600 -0.018 0.000 1.112 30 E CA -0.873 55.516 56.400 -0.019 0.000 0.863 30 E CB 1.191 30.878 29.700 -0.021 0.000 1.346 30 E HN -0.234 nan 8.360 nan 0.000 0.443 31 K N 0.633 121.024 120.400 -0.014 0.000 2.259 31 K HA 0.642 4.962 4.320 0.000 0.000 0.249 31 K C -1.261 175.333 176.600 -0.010 0.000 0.942 31 K CA -1.009 55.271 56.287 -0.011 0.000 0.816 31 K CB 2.472 34.968 32.500 -0.005 0.000 1.155 31 K HN 0.300 nan 8.250 nan 0.000 0.428 32 V N 1.817 121.725 119.914 -0.009 0.000 2.483 32 V HA 0.115 4.235 4.120 0.000 0.000 0.297 32 V C -0.101 175.997 176.094 0.007 0.000 1.027 32 V CA -0.630 61.666 62.300 -0.007 0.000 0.855 32 V CB 1.370 33.180 31.823 -0.022 0.000 0.995 32 V HN 0.979 nan 8.190 nan 0.000 0.424 33 S N 4.593 120.301 115.700 0.015 0.000 3.641 33 S HA -0.248 4.222 4.470 0.000 0.000 0.346 33 S C 0.840 175.455 174.600 0.025 0.000 1.074 33 S CA 1.213 59.429 58.200 0.027 0.000 1.026 33 S CB -1.413 61.816 63.200 0.048 0.000 0.908 33 S HN 1.159 nan 8.310 nan 0.000 0.479 34 N N -1.942 116.767 118.700 0.015 0.000 2.878 34 N HA -0.208 4.532 4.740 0.000 0.000 0.247 34 N C -0.455 175.062 175.510 0.012 0.000 1.021 34 N CA 1.138 54.196 53.050 0.013 0.000 0.873 34 N CB -0.898 37.599 38.487 0.017 0.000 1.128 34 N HN 0.622 nan 8.380 nan 0.000 0.571 35 I N 0.694 121.270 120.570 0.011 0.000 2.378 35 I HA 0.359 4.529 4.170 0.000 0.000 0.291 35 I C -2.358 173.759 176.117 -0.001 0.000 0.992 35 I CA -2.126 59.178 61.300 0.008 0.000 1.154 35 I CB 1.579 39.589 38.000 0.016 0.000 1.315 35 I HN -0.305 nan 8.210 nan 0.000 0.448 36 P HA -0.020 nan 4.420 nan 0.000 0.261 36 P C -0.807 176.488 177.300 -0.008 0.000 1.183 36 P CA -0.107 62.989 63.100 -0.008 0.000 0.761 36 P CB 0.393 32.087 31.700 -0.009 0.000 0.785 37 L N 5.501 126.713 121.223 -0.019 0.000 2.275 37 L HA 0.282 4.622 4.340 0.000 0.000 0.288 37 L C -0.509 176.345 176.870 -0.027 0.000 1.046 37 L CA -0.274 54.547 54.840 -0.031 0.000 0.805 37 L CB 0.131 42.164 42.059 -0.043 0.000 1.193 37 L HN 0.224 nan 8.230 nan 0.000 0.426 38 L N 4.787 125.997 121.223 -0.022 0.000 2.473 38 L HA 0.183 4.523 4.340 0.000 0.000 0.268 38 L C 0.168 177.010 176.870 -0.046 0.000 1.215 38 L CA -0.482 54.346 54.840 -0.019 0.000 0.823 38 L CB 0.296 42.362 42.059 0.012 0.000 1.099 38 L HN 0.540 nan 8.230 nan 0.000 0.483 39 L N 3.092 124.284 121.223 -0.051 0.000 2.485 39 L HA 0.050 4.390 4.340 0.000 0.000 0.275 39 L C -1.085 175.740 176.870 -0.074 0.000 1.207 39 L CA -1.147 53.655 54.840 -0.063 0.000 0.855 39 L CB 0.344 42.360 42.059 -0.071 0.000 1.114 39 L HN 0.501 nan 8.230 nan 0.000 0.485 40 P HA -0.061 nan 4.420 nan 0.000 0.222 40 P C 0.033 177.285 177.300 -0.079 0.000 1.153 40 P CA 0.742 63.797 63.100 -0.076 0.000 0.798 40 P CB 0.433 32.093 31.700 -0.066 0.000 0.796 41 S N -2.044 113.607 115.700 -0.082 0.000 2.615 41 S HA 0.722 5.192 4.470 0.000 0.000 0.268 41 S C -1.667 172.868 174.600 -0.108 0.000 1.146 41 S CA -0.430 57.715 58.200 -0.092 0.000 0.818 41 S CB 1.406 64.560 63.200 -0.076 0.000 1.111 41 S HN 0.274 nan 8.310 nan 0.000 0.465 42 A N 0.819 123.556 122.820 -0.138 0.000 2.604 42 A HA 0.919 5.239 4.320 0.000 0.000 0.295 42 A C -0.464 177.002 177.584 -0.196 0.000 1.067 42 A CA -0.286 51.652 52.037 -0.166 0.000 0.683 42 A CB 1.297 20.172 19.000 -0.209 0.000 1.281 42 A HN 2.072 nan 8.150 nan 0.000 0.407 43 S N 0.243 115.826 115.700 -0.194 0.000 2.600 43 S HA 0.904 5.375 4.470 0.000 0.000 0.300 43 S C 0.682 175.087 174.600 -0.326 0.000 1.087 43 S CA 0.081 58.150 58.200 -0.219 0.000 0.965 43 S CB 1.144 64.265 63.200 -0.132 0.000 1.089 43 S HN 2.792 nan 8.310 nan 0.000 0.496 44 G N 1.377 109.859 108.800 -0.529 0.000 2.574 44 G HA2 -0.034 3.926 3.960 0.000 0.000 0.282 44 G HA3 -0.034 3.926 3.960 0.000 0.000 0.282 44 G C 1.003 175.460 174.900 -0.738 0.000 1.257 44 G CA 0.484 45.042 45.100 -0.903 0.000 0.956 44 G HN 1.851 nan 8.290 nan 0.000 0.560 45 A N -0.629 121.996 122.820 -0.325 0.000 2.015 45 A HA 0.180 4.500 4.320 0.000 0.000 0.219 45 A C 2.737 180.303 177.584 -0.030 0.000 1.163 45 A CA 3.106 55.148 52.037 0.008 0.000 0.646 45 A CB -0.820 18.242 19.000 0.103 0.000 0.806 45 A HN 2.265 nan 8.150 nan 0.000 0.448 46 S N -0.442 115.182 115.700 -0.126 0.000 2.537 46 S HA -0.143 4.327 4.470 0.000 0.000 0.240 46 S C 1.684 176.151 174.600 -0.222 0.000 0.981 46 S CA 1.110 59.235 58.200 -0.125 0.000 0.948 46 S CB -0.428 62.706 63.200 -0.110 0.000 0.759 46 S HN 0.645 nan 8.310 nan 0.000 0.531 47 R N -0.242 120.000 120.500 -0.430 0.000 2.313 47 R HA 0.182 4.522 4.340 0.000 0.000 0.199 47 R C -0.855 174.925 176.300 -0.868 0.000 0.958 47 R CA 0.275 55.960 56.100 -0.692 0.000 1.047 47 R CB 0.096 29.827 30.300 -0.948 0.000 0.955 47 R HN 0.511 nan 8.270 nan 0.000 0.481 48 Y N 0.153 120.429 120.300 -0.040 0.000 2.477 48 Y HA 0.385 4.935 4.550 0.000 0.000 0.347 48 Y C -0.063 175.838 175.900 0.002 0.000 0.981 48 Y CA -1.586 56.510 58.100 -0.006 0.000 1.033 48 Y CB 1.457 39.911 38.460 -0.010 0.000 1.245 48 Y HN -0.099 nan 8.280 nan 0.000 0.455 49 I N 0.442 121.115 120.570 0.172 0.000 2.693 49 I HA 0.754 4.924 4.170 0.000 0.000 0.303 49 I C -1.452 174.758 176.117 0.156 0.000 1.025 49 I CA -1.144 60.233 61.300 0.128 0.000 1.086 49 I CB 2.168 40.224 38.000 0.094 0.000 1.268 49 I HN 0.425 nan 8.210 nan 0.000 0.440 50 L N 4.927 126.239 121.223 0.149 0.000 2.317 50 L HA 0.596 4.936 4.340 0.000 0.000 0.281 50 L C -0.407 176.583 176.870 0.199 0.000 1.024 50 L CA -0.556 54.396 54.840 0.187 0.000 0.810 50 L CB 1.816 43.992 42.059 0.194 0.000 1.240 50 L HN 0.687 nan 8.230 nan 0.000 0.427 51 M N 4.082 123.820 119.600 0.231 0.000 2.134 51 M HA 0.346 4.826 4.480 0.000 0.000 0.310 51 M C -1.160 175.262 176.300 0.204 0.000 0.966 51 M CA -0.376 55.070 55.300 0.243 0.000 0.922 51 M CB 1.792 34.567 32.600 0.293 0.000 1.537 51 M HN 0.620 nan 8.290 nan 0.000 0.424 52 Q N 5.095 124.986 119.800 0.151 0.000 2.278 52 Q HA 0.618 4.958 4.340 0.000 0.000 0.257 52 Q C -1.970 174.028 176.000 -0.003 0.000 0.928 52 Q CA -0.531 55.316 55.803 0.072 0.000 0.932 52 Q CB 1.308 30.074 28.738 0.046 0.000 1.221 52 Q HN 0.821 nan 8.270 nan 0.000 0.434 53 L N 2.358 123.546 121.223 -0.058 0.000 2.385 53 L HA 0.547 4.887 4.340 0.000 0.000 0.273 53 L C -0.807 175.899 176.870 -0.274 0.000 0.990 53 L CA -0.682 54.050 54.840 -0.178 0.000 0.821 53 L CB 2.303 44.258 42.059 -0.173 0.000 1.279 53 L HN 0.565 nan 8.230 nan 0.000 0.412 54 S N 1.334 116.804 115.700 -0.383 0.000 2.500 54 S HA 0.478 4.948 4.470 0.000 0.000 0.301 54 S C -0.493 173.787 174.600 -0.533 0.000 1.092 54 S CA -0.948 57.008 58.200 -0.406 0.000 1.030 54 S CB 1.793 64.783 63.200 -0.350 0.000 1.031 54 S HN 0.749 nan 8.310 nan 0.000 0.483 55 N N 0.779 119.183 118.700 -0.493 0.000 2.431 55 N HA 0.199 4.939 4.740 0.000 0.000 0.289 55 N C 0.399 175.641 175.510 -0.446 0.000 1.277 55 N CA -0.490 52.250 53.050 -0.516 0.000 0.972 55 N CB -0.328 37.931 38.487 -0.380 0.000 1.143 55 N HN 0.476 nan 8.380 nan 0.000 0.578 56 Y N -1.102 119.044 120.300 -0.257 0.000 2.274 56 Y HA -0.075 4.475 4.550 0.000 0.000 0.290 56 Y C 0.935 176.726 175.900 -0.181 0.000 1.145 56 Y CA 1.444 59.425 58.100 -0.198 0.000 1.203 56 Y CB -0.215 38.162 38.460 -0.137 0.000 0.984 56 Y HN 0.487 nan 8.280 nan 0.000 0.533 57 D N -0.948 119.415 120.400 -0.062 0.000 2.328 57 D HA 0.262 4.902 4.640 0.000 0.000 0.226 57 D C 1.252 177.447 176.300 -0.175 0.000 1.066 57 D CA 0.839 54.777 54.000 -0.103 0.000 0.861 57 D CB -0.191 40.542 40.800 -0.112 0.000 0.912 57 D HN 0.195 nan 8.370 nan 0.000 0.521 58 A N 0.070 122.757 122.820 -0.221 0.000 2.945 58 A HA -0.215 4.105 4.320 0.000 0.000 0.251 58 A C 0.243 177.637 177.584 -0.315 0.000 1.355 58 A CA 0.634 52.525 52.037 -0.243 0.000 0.905 58 A CB -1.659 17.241 19.000 -0.167 0.000 1.104 58 A HN 0.061 nan 8.150 nan 0.000 0.733 59 K N 0.049 120.166 120.400 -0.471 0.000 2.234 59 K HA 0.718 5.039 4.320 0.000 0.000 0.282 59 K C 0.234 176.501 176.600 -0.556 0.000 1.039 59 K CA 0.672 56.481 56.287 -0.797 0.000 0.928 59 K CB 1.368 32.972 32.500 -1.493 0.000 1.039 59 K HN 1.106 nan 8.250 nan 0.000 0.470 60 A N 3.517 126.158 122.820 -0.298 0.000 2.413 60 A HA 0.842 5.162 4.320 0.000 0.000 0.307 60 A C -0.406 177.229 177.584 0.084 0.000 1.087 60 A CA -0.904 51.064 52.037 -0.115 0.000 0.750 60 A CB 0.914 19.856 19.000 -0.097 0.000 1.296 60 A HN 0.775 nan 8.150 nan 0.000 0.423 61 I N -1.867 118.716 120.570 0.022 0.000 2.934 61 I HA 0.806 4.976 4.170 0.000 0.000 0.306 61 I C -0.938 175.209 176.117 0.050 0.000 1.110 61 I CA -0.590 60.754 61.300 0.073 0.000 1.019 61 I CB 2.507 40.520 38.000 0.022 0.000 1.227 61 I HN 0.386 nan 8.210 nan 0.000 0.434 62 T N 5.591 120.189 114.554 0.073 0.000 2.812 62 T HA 0.580 4.930 4.350 0.000 0.000 0.282 62 T C -0.288 174.560 174.700 0.245 0.000 0.990 62 T CA -0.524 61.655 62.100 0.131 0.000 0.960 62 T CB 1.327 70.273 68.868 0.131 0.000 0.948 62 T HN 0.482 nan 8.240 nan 0.000 0.438 63 M N 2.429 122.213 119.600 0.306 0.000 2.472 63 M HA 0.702 5.182 4.480 0.000 0.000 0.331 63 M C -0.071 176.464 176.300 0.391 0.000 1.170 63 M CA -1.026 54.500 55.300 0.377 0.000 1.009 63 M CB 1.842 34.619 32.600 0.295 0.000 1.672 63 M HN 0.627 nan 8.290 nan 0.000 0.453 64 A N 3.786 126.817 122.820 0.351 0.000 2.292 64 A HA 0.826 5.146 4.320 0.000 0.000 0.319 64 A C -0.703 177.025 177.584 0.240 0.000 1.206 64 A CA -0.620 51.524 52.037 0.177 0.000 0.835 64 A CB 0.500 19.423 19.000 -0.127 0.000 1.164 64 A HN 0.869 nan 8.150 nan 0.000 0.505 65 I N 1.830 122.556 120.570 0.259 0.000 2.433 65 I HA 0.218 4.388 4.170 0.000 0.000 0.292 65 I C -0.651 175.656 176.117 0.316 0.000 1.001 65 I CA -0.726 60.739 61.300 0.275 0.000 1.119 65 I CB 2.002 40.124 38.000 0.204 0.000 1.289 65 I HN 0.620 nan 8.210 nan 0.000 0.438 66 D N 5.431 126.023 120.400 0.319 0.000 2.325 66 D HA 0.058 4.698 4.640 0.000 0.000 0.251 66 D C 1.100 177.428 176.300 0.047 0.000 1.196 66 D CA -0.214 53.908 54.000 0.204 0.000 0.866 66 D CB 1.760 42.695 40.800 0.224 0.000 1.101 66 D HN 0.417 nan 8.370 nan 0.000 0.476 67 V N 2.260 122.142 119.914 -0.053 0.000 2.913 67 V HA -0.156 3.965 4.120 0.000 0.000 0.260 67 V C 1.893 177.955 176.094 -0.053 0.000 1.098 67 V CA 2.005 64.276 62.300 -0.048 0.000 1.121 67 V CB -1.375 30.401 31.823 -0.079 0.000 0.714 67 V HN 0.673 nan 8.190 nan 0.000 0.487 68 T N -0.611 113.891 114.554 -0.087 0.000 3.023 68 T HA -0.015 4.335 4.350 0.000 0.000 0.266 68 T C 1.195 175.857 174.700 -0.065 0.000 1.093 68 T CA 1.337 63.386 62.100 -0.085 0.000 1.129 68 T CB -0.511 68.288 68.868 -0.115 0.000 0.899 68 T HN 0.743 nan 8.240 nan 0.000 0.491 69 N N -0.650 118.003 118.700 -0.079 0.000 2.036 69 N HA 0.170 4.910 4.740 0.000 0.000 0.228 69 N C 0.344 175.864 175.510 0.017 0.000 1.368 69 N CA 0.225 53.227 53.050 -0.081 0.000 0.846 69 N CB 0.272 38.386 38.487 -0.620 0.000 1.145 69 N HN 0.248 nan 8.380 nan 0.000 0.502 70 V N -0.065 119.878 119.914 0.048 0.000 4.349 70 V HA -0.297 3.823 4.120 0.000 0.000 0.247 70 V C -0.432 175.813 176.094 0.250 0.000 0.442 70 V CA 0.973 63.323 62.300 0.084 0.000 0.865 70 V CB -2.995 28.797 31.823 -0.052 0.000 0.887 70 V HN 0.481 nan 8.190 nan 0.000 1.302 71 Y N -0.521 119.828 120.300 0.082 0.000 2.304 71 Y HA 0.533 5.083 4.550 0.000 0.000 0.328 71 Y C 0.980 176.985 175.900 0.174 0.000 1.123 71 Y CA -1.153 57.002 58.100 0.092 0.000 1.218 71 Y CB 1.086 39.600 38.460 0.090 0.000 1.207 71 Y HN 0.207 nan 8.280 nan 0.000 0.495 72 I N 4.366 125.148 120.570 0.354 0.000 2.416 72 I HA -0.063 4.107 4.170 0.000 0.000 0.288 72 I C 0.735 177.154 176.117 0.504 0.000 1.051 72 I CA -0.038 61.502 61.300 0.401 0.000 1.375 72 I CB 1.162 39.427 38.000 0.440 0.000 1.407 72 I HN 0.754 nan 8.210 nan 0.000 0.516 73 M N 4.217 124.066 119.600 0.415 0.000 2.447 73 M HA 0.255 4.735 4.480 0.000 0.000 0.266 73 M C 0.899 177.336 176.300 0.228 0.000 1.120 73 M CA 0.464 56.018 55.300 0.423 0.000 1.166 73 M CB -0.281 32.528 32.600 0.349 0.000 1.349 73 M HN 0.802 nan 8.290 nan 0.000 0.463 74 G N -0.668 108.149 108.800 0.029 0.000 2.325 74 G HA2 0.411 4.371 3.960 0.000 0.000 0.295 74 G HA3 0.411 4.371 3.960 0.000 0.000 0.295 74 G C -2.191 172.758 174.900 0.082 0.000 1.274 74 G CA -0.536 44.413 45.100 -0.251 0.000 0.857 74 G HN 0.333 nan 8.290 nan 0.000 0.499 75 Y N -1.808 118.378 120.300 -0.190 0.000 2.670 75 Y HA 0.846 5.396 4.550 -0.000 0.000 0.334 75 Y C -1.743 173.887 175.900 -0.450 0.000 1.185 75 Y CA -1.564 56.464 58.100 -0.121 0.000 1.053 75 Y CB 1.803 40.249 38.460 -0.022 0.000 1.298 75 Y HN 1.003 nan 8.280 nan 0.000 0.459 76 L N 2.966 123.797 121.223 -0.652 0.000 2.365 76 L HA 0.890 5.230 4.340 0.000 0.000 0.273 76 L C -1.776 174.929 176.870 -0.275 0.000 1.000 76 L CA -0.832 53.518 54.840 -0.817 0.000 0.819 76 L CB 1.884 43.065 42.059 -1.463 0.000 1.284 76 L HN 0.825 nan 8.230 nan 0.000 0.418 77 V N 6.330 126.116 119.914 -0.213 0.000 2.760 77 V HA 0.606 4.726 4.120 0.000 0.000 0.309 77 V C -0.143 175.856 176.094 -0.158 0.000 1.077 77 V CA -0.294 61.947 62.300 -0.098 0.000 0.910 77 V CB 1.677 33.473 31.823 -0.045 0.000 1.008 77 V HN 1.078 nan 8.190 nan 0.000 0.424 78 N N 3.856 122.474 118.700 -0.136 0.000 1.347 78 N HA -0.247 4.494 4.740 0.000 0.000 0.141 78 N C 0.865 176.306 175.510 -0.116 0.000 0.677 78 N CA 2.301 55.282 53.050 -0.115 0.000 1.016 78 N CB -1.290 37.114 38.487 -0.137 0.000 1.268 78 N HN 1.451 nan 8.380 nan 0.000 0.487 79 S N -1.293 114.335 115.700 -0.120 0.000 2.741 79 S HA 0.468 4.938 4.470 0.000 0.000 0.247 79 S C -0.404 174.097 174.600 -0.166 0.000 1.050 79 S CA -0.239 57.889 58.200 -0.119 0.000 1.025 79 S CB 0.357 63.510 63.200 -0.079 0.000 0.897 79 S HN 0.474 nan 8.310 nan 0.000 0.508 80 T N 2.734 117.150 114.554 -0.231 0.000 2.824 80 T HA 0.654 5.004 4.350 0.000 0.000 0.282 80 T C -0.348 174.035 174.700 -0.529 0.000 0.993 80 T CA -0.568 61.313 62.100 -0.364 0.000 0.967 80 T CB 1.729 70.363 68.868 -0.389 0.000 0.960 80 T HN 0.453 nan 8.240 nan 0.000 0.441 81 S N 2.125 117.483 115.700 -0.570 0.000 2.537 81 S HA 0.756 5.226 4.470 0.000 0.000 0.301 81 S C -1.441 172.676 174.600 -0.805 0.000 1.092 81 S CA -0.862 56.975 58.200 -0.604 0.000 1.048 81 S CB 0.787 63.880 63.200 -0.178 0.000 1.053 81 S HN 0.582 nan 8.310 nan 0.000 0.501 82 Y N 0.833 120.702 120.300 -0.718 0.000 2.331 82 Y HA 0.646 5.196 4.550 -0.000 0.000 0.334 82 Y C -0.843 174.757 175.900 -0.501 0.000 0.960 82 Y CA -1.074 56.693 58.100 -0.554 0.000 1.130 82 Y CB 1.169 39.187 38.460 -0.737 0.000 1.164 82 Y HN 0.658 nan 8.280 nan 0.000 0.458 83 F N 2.173 122.043 119.950 -0.133 0.000 2.546 83 F HA 0.531 5.058 4.527 -0.000 0.000 0.320 83 F C -0.232 175.477 175.800 -0.151 0.000 1.076 83 F CA -1.357 56.565 58.000 -0.131 0.000 0.928 83 F CB 1.139 40.109 39.000 -0.051 0.000 1.189 83 F HN 0.309 nan 8.300 nan 0.000 0.465 84 F N 1.085 121.142 119.950 0.177 0.000 2.545 84 F HA 0.030 4.557 4.527 -0.000 0.000 0.348 84 F C 1.132 176.972 175.800 0.067 0.000 1.163 84 F CA -0.159 57.874 58.000 0.055 0.000 1.331 84 F CB 0.354 39.375 39.000 0.034 0.000 1.138 84 F HN 0.388 nan 8.300 nan 0.000 0.602 85 N N 3.417 122.263 118.700 0.242 0.000 2.968 85 N HA 0.082 4.822 4.740 0.000 0.000 0.271 85 N C -1.238 174.349 175.510 0.129 0.000 1.174 85 N CA -0.082 53.046 53.050 0.131 0.000 1.096 85 N CB -0.583 37.950 38.487 0.076 0.000 1.403 85 N HN 0.692 nan 8.380 nan 0.000 0.522 86 E N -1.088 119.193 120.200 0.135 0.000 2.390 86 E HA 0.193 4.543 4.350 0.000 0.000 0.280 86 E C 0.199 176.859 176.600 0.101 0.000 0.992 86 E CA -0.803 55.662 56.400 0.109 0.000 0.790 86 E CB 0.228 29.996 29.700 0.114 0.000 1.248 86 E HN 0.091 nan 8.360 nan 0.000 0.447 87 S N 1.409 117.157 115.700 0.079 0.000 2.387 87 S HA -0.241 4.229 4.470 0.000 0.000 0.230 87 S C 1.005 175.659 174.600 0.090 0.000 1.035 87 S CA 1.804 60.044 58.200 0.067 0.000 1.014 87 S CB -0.452 62.782 63.200 0.056 0.000 0.836 87 S HN 0.550 nan 8.310 nan 0.000 0.466 88 D N 2.163 122.640 120.400 0.129 0.000 2.178 88 D HA 0.132 4.772 4.640 0.000 0.000 0.202 88 D C 2.220 178.637 176.300 0.195 0.000 0.974 88 D CA 1.338 55.441 54.000 0.172 0.000 0.841 88 D CB -0.576 40.347 40.800 0.205 0.000 0.953 88 D HN 0.583 nan 8.370 nan 0.000 0.478 89 A N 0.695 123.636 122.820 0.201 0.000 1.970 89 A HA -0.126 4.194 4.320 0.000 0.000 0.216 89 A C 2.052 179.628 177.584 -0.015 0.000 1.170 89 A CA 1.516 53.691 52.037 0.229 0.000 0.645 89 A CB -0.244 18.978 19.000 0.370 0.000 0.816 89 A HN 0.090 nan 8.150 nan 0.000 0.447 90 K N -0.006 120.377 120.400 -0.028 0.000 2.057 90 K HA -0.112 4.208 4.320 0.000 0.000 0.207 90 K C 1.693 178.195 176.600 -0.162 0.000 1.049 90 K CA 1.688 57.891 56.287 -0.140 0.000 0.931 90 K CB -0.611 31.854 32.500 -0.059 0.000 0.714 90 K HN 0.304 nan 8.250 nan 0.000 0.440 91 L N 0.469 121.674 121.223 -0.030 0.000 2.056 91 L HA 0.073 4.413 4.340 0.000 0.000 0.207 91 L C 2.162 179.067 176.870 0.058 0.000 1.078 91 L CA 2.111 56.980 54.840 0.049 0.000 0.749 91 L CB -1.043 41.117 42.059 0.170 0.000 0.901 91 L HN 0.252 nan 8.230 nan 0.000 0.433 92 A N -0.767 122.044 122.820 -0.015 0.000 1.940 92 A HA -0.229 4.091 4.320 0.000 0.000 0.219 92 A C 2.443 179.806 177.584 -0.368 0.000 1.176 92 A CA 1.910 53.760 52.037 -0.312 0.000 0.631 92 A CB -1.175 17.587 19.000 -0.397 0.000 0.814 92 A HN 0.678 nan 8.150 nan 0.000 0.446 93 S N -0.883 114.423 115.700 -0.657 0.000 2.500 93 S HA -0.157 4.313 4.470 0.000 0.000 0.239 93 S C 1.552 175.881 174.600 -0.451 0.000 0.989 93 S CA 1.237 58.870 58.200 -0.945 0.000 0.951 93 S CB -0.301 62.079 63.200 -1.366 0.000 0.759 93 S HN 0.584 nan 8.310 nan 0.000 0.523 94 Q N -0.421 119.143 119.800 -0.393 0.000 2.432 94 Q HA 0.161 4.501 4.340 0.000 0.000 0.205 94 Q C 0.553 176.192 176.000 -0.602 0.000 0.945 94 Q CA 0.833 56.335 55.803 -0.502 0.000 0.924 94 Q CB -0.170 28.169 28.738 -0.666 0.000 1.016 94 Q HN 0.877 nan 8.270 nan 0.000 0.503 95 Y N -0.884 119.342 120.300 -0.123 0.000 2.467 95 Y HA 0.137 4.687 4.550 0.000 0.000 0.259 95 Y C 0.904 176.744 175.900 -0.101 0.000 1.084 95 Y CA -0.538 57.525 58.100 -0.062 0.000 1.275 95 Y CB 1.090 39.581 38.460 0.052 0.000 1.208 95 Y HN -0.147 nan 8.280 nan 0.000 0.511 96 V N -3.890 115.974 119.914 -0.083 0.000 2.960 96 V HA 0.451 4.571 4.120 0.000 0.000 0.315 96 V C 0.075 176.096 176.094 -0.121 0.000 1.087 96 V CA -1.503 60.648 62.300 -0.248 0.000 0.982 96 V CB 1.284 32.698 31.823 -0.682 0.000 1.039 96 V HN 0.417 nan 8.190 nan 0.000 0.437 97 F N -0.520 119.483 119.950 0.088 0.000 3.091 97 F HA -0.173 4.355 4.527 0.000 0.000 0.288 97 F C 0.954 176.776 175.800 0.035 0.000 0.907 97 F CA 0.284 58.319 58.000 0.058 0.000 1.028 97 F CB -1.001 38.038 39.000 0.065 0.000 1.022 97 F HN 0.582 nan 8.300 nan 0.000 0.665 98 K N 1.273 121.767 120.400 0.156 0.000 2.489 98 K HA 0.259 4.579 4.320 0.000 0.000 0.278 98 K C 1.221 177.860 176.600 0.064 0.000 1.000 98 K CA 0.959 57.289 56.287 0.073 0.000 1.012 98 K CB 0.670 33.194 32.500 0.040 0.000 0.903 98 K HN 0.567 nan 8.250 nan 0.000 0.485 99 G N 1.272 110.089 108.800 0.028 0.000 2.217 99 G HA2 -0.302 3.658 3.960 0.000 0.000 0.246 99 G HA3 -0.302 3.658 3.960 0.000 0.000 0.246 99 G C 0.232 175.131 174.900 -0.001 0.000 0.990 99 G CA 0.444 45.551 45.100 0.011 0.000 0.627 99 G HN 0.741 nan 8.290 nan 0.000 0.522 100 S N -0.069 115.640 115.700 0.014 0.000 2.652 100 S HA 0.659 5.129 4.470 0.000 0.000 0.270 100 S C 0.173 174.737 174.600 -0.060 0.000 1.243 100 S CA 0.428 58.608 58.200 -0.033 0.000 0.999 100 S CB 1.703 64.880 63.200 -0.039 0.000 0.973 100 S HN 0.556 nan 8.310 nan 0.000 0.544 101 T N 2.317 116.803 114.554 -0.114 0.000 2.752 101 T HA 0.309 4.659 4.350 0.000 0.000 0.295 101 T C 0.109 174.699 174.700 -0.184 0.000 0.923 101 T CA -0.128 61.890 62.100 -0.136 0.000 1.112 101 T CB -0.452 68.322 68.868 -0.156 0.000 0.884 101 T HN 0.492 nan 8.240 nan 0.000 0.525 102 I N 3.926 124.417 120.570 -0.132 0.000 2.352 102 I HA 0.262 4.432 4.170 0.000 0.000 0.290 102 I C -0.057 175.955 176.117 -0.176 0.000 1.036 102 I CA -0.548 60.687 61.300 -0.109 0.000 1.336 102 I CB 0.924 38.881 38.000 -0.072 0.000 1.407 102 I HN 0.239 nan 8.210 nan 0.000 0.497 103 V N 5.639 125.386 119.914 -0.279 0.000 2.459 103 V HA 0.287 4.407 4.120 0.000 0.000 0.295 103 V C 0.210 176.228 176.094 -0.127 0.000 1.029 103 V CA -0.460 61.672 62.300 -0.281 0.000 0.874 103 V CB 1.997 33.487 31.823 -0.554 0.000 0.985 103 V HN 0.697 nan 8.190 nan 0.000 0.438 104 T N 6.644 121.159 114.554 -0.064 0.000 2.771 104 T HA 0.518 4.868 4.350 0.000 0.000 0.291 104 T C 0.070 174.752 174.700 -0.031 0.000 0.954 104 T CA -0.202 61.889 62.100 -0.015 0.000 1.045 104 T CB 0.551 69.409 68.868 -0.016 0.000 0.917 104 T HN 0.331 nan 8.240 nan 0.000 0.484 105 L N 5.570 126.761 121.223 -0.053 0.000 2.464 105 L HA 0.243 4.583 4.340 0.000 0.000 0.264 105 L C -0.878 175.836 176.870 -0.260 0.000 1.199 105 L CA -1.770 52.959 54.840 -0.185 0.000 0.818 105 L CB 0.516 42.384 42.059 -0.318 0.000 1.102 105 L HN 0.464 nan 8.230 nan 0.000 0.473 106 P HA -0.009 nan 4.420 nan 0.000 0.253 106 P C -1.161 176.077 177.300 -0.103 0.000 1.281 106 P CA 0.684 63.677 63.100 -0.178 0.000 0.792 106 P CB -0.143 31.549 31.700 -0.013 0.000 1.193 107 Y N -3.073 117.336 120.300 0.181 0.000 2.638 107 Y HA 0.578 5.128 4.550 -0.000 0.000 0.335 107 Y C 0.248 176.249 175.900 0.169 0.000 1.155 107 Y CA -1.520 56.669 58.100 0.148 0.000 1.046 107 Y CB 0.185 38.727 38.460 0.137 0.000 1.303 107 Y HN -0.220 nan 8.280 nan 0.000 0.460 108 S N -0.444 115.412 115.700 0.261 0.000 2.686 108 S HA 0.555 5.025 4.470 0.000 0.000 0.270 108 S C 0.864 175.308 174.600 -0.261 0.000 1.194 108 S CA -0.209 58.039 58.200 0.079 0.000 0.990 108 S CB 0.996 64.203 63.200 0.012 0.000 1.029 108 S HN 1.323 nan 8.310 nan 0.000 0.560 109 G N -0.024 108.309 108.800 -0.778 0.000 3.189 109 G HA2 0.149 4.109 3.960 0.000 0.000 0.225 109 G HA3 0.149 4.109 3.960 0.000 0.000 0.225 109 G C 0.204 174.636 174.900 -0.780 0.000 1.159 109 G CA -0.445 43.776 45.100 -1.466 0.000 0.763 109 G HN 0.885 nan 8.290 nan 0.000 0.549 110 N N -1.547 116.875 118.700 -0.464 0.000 2.483 110 N HA 0.175 4.915 4.740 0.000 0.000 0.269 110 N C 0.839 176.214 175.510 -0.225 0.000 1.209 110 N CA -0.678 52.136 53.050 -0.393 0.000 0.969 110 N CB 0.716 39.070 38.487 -0.223 0.000 1.173 110 N HN 0.149 nan 8.380 nan 0.000 0.475 111 Y N -1.045 119.165 120.300 -0.150 0.000 2.151 111 Y HA -0.273 4.277 4.550 0.000 0.000 0.284 111 Y C 2.382 178.240 175.900 -0.070 0.000 1.166 111 Y CA 1.287 59.329 58.100 -0.097 0.000 1.163 111 Y CB -0.036 38.389 38.460 -0.059 0.000 0.974 111 Y HN 0.754 nan 8.280 nan 0.000 0.511 112 E N 0.371 120.637 120.200 0.109 0.000 2.051 112 E HA -0.244 4.106 4.350 0.000 0.000 0.192 112 E C 2.428 179.046 176.600 0.029 0.000 0.991 112 E CA 0.785 57.219 56.400 0.057 0.000 0.799 112 E CB 0.002 29.728 29.700 0.044 0.000 0.748 112 E HN 0.217 nan 8.360 nan 0.000 0.449 113 R N 0.426 120.932 120.500 0.010 0.000 2.073 113 R HA -0.100 4.240 4.340 0.000 0.000 0.234 113 R C 2.586 178.864 176.300 -0.036 0.000 1.134 113 R CA 0.997 57.101 56.100 0.007 0.000 0.952 113 R CB -0.759 29.550 30.300 0.015 0.000 0.850 113 R HN 0.319 nan 8.270 nan 0.000 0.433 114 L N 0.703 121.883 121.223 -0.072 0.000 2.042 114 L HA -0.224 4.116 4.340 0.000 0.000 0.210 114 L C 2.642 179.470 176.870 -0.070 0.000 1.076 114 L CA 1.474 56.236 54.840 -0.130 0.000 0.749 114 L CB -0.419 41.614 42.059 -0.043 0.000 0.893 114 L HN 0.264 nan 8.230 nan 0.000 0.432 115 Q N -0.397 119.397 119.800 -0.010 0.000 2.084 115 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 115 Q C 2.046 178.038 176.000 -0.014 0.000 0.978 115 Q CA 1.319 57.116 55.803 -0.010 0.000 0.844 115 Q CB -0.113 28.622 28.738 -0.003 0.000 0.898 115 Q HN 0.512 nan 8.270 nan 0.000 0.426 116 N N 0.534 119.230 118.700 -0.007 0.000 2.120 116 N HA -0.122 4.618 4.740 0.000 0.000 0.188 116 N C 1.660 177.171 175.510 0.002 0.000 1.024 116 N CA 1.345 54.399 53.050 0.006 0.000 0.852 116 N CB -0.289 38.211 38.487 0.022 0.000 1.003 116 N HN 0.222 nan 8.380 nan 0.000 0.424 117 A N 0.956 123.759 122.820 -0.030 0.000 1.877 117 A HA 0.044 4.364 4.320 0.000 0.000 0.216 117 A C 2.266 179.831 177.584 -0.032 0.000 1.186 117 A CA 1.905 53.919 52.037 -0.038 0.000 0.620 117 A CB -0.738 18.127 19.000 -0.227 0.000 0.822 117 A HN 0.316 nan 8.150 nan 0.000 0.443 118 A N -1.830 120.957 122.820 -0.054 0.000 2.119 118 A HA 0.369 4.689 4.320 0.000 0.000 0.217 118 A C 1.929 179.512 177.584 -0.002 0.000 1.153 118 A CA 1.373 53.398 52.037 -0.020 0.000 0.692 118 A CB -1.013 17.978 19.000 -0.015 0.000 0.799 118 A HN 1.968 nan 8.150 nan 0.000 0.458 119 G N -1.304 107.495 108.800 -0.002 0.000 2.176 119 G HA2 -0.262 3.698 3.960 0.000 0.000 0.252 119 G HA3 -0.262 3.698 3.960 0.000 0.000 0.252 119 G C 0.050 174.950 174.900 0.000 0.000 1.024 119 G CA 0.834 45.937 45.100 0.005 0.000 0.755 119 G HN 0.698 nan 8.290 nan 0.000 0.507 120 K N -0.675 119.722 120.400 -0.005 0.000 2.543 120 K HA 0.529 4.849 4.320 0.000 0.000 0.255 120 K C 0.357 176.946 176.600 -0.018 0.000 0.934 120 K CA -0.531 55.751 56.287 -0.009 0.000 0.810 120 K CB 2.711 35.207 32.500 -0.007 0.000 1.315 120 K HN 0.574 nan 8.250 nan 0.000 0.433 121 V N 0.568 120.468 119.914 -0.024 0.000 2.834 121 V HA 0.328 4.448 4.120 0.000 0.000 0.301 121 V C 1.284 177.343 176.094 -0.058 0.000 1.066 121 V CA -0.368 61.908 62.300 -0.039 0.000 1.052 121 V CB 1.344 33.147 31.823 -0.034 0.000 1.021 121 V HN 0.826 nan 8.190 nan 0.000 0.480 122 R N 0.367 120.808 120.500 -0.098 0.000 2.139 122 R HA -0.178 4.162 4.340 0.000 0.000 0.243 122 R C 1.977 178.224 176.300 -0.088 0.000 1.145 122 R CA 2.150 58.173 56.100 -0.128 0.000 0.976 122 R CB -0.207 29.951 30.300 -0.237 0.000 0.866 122 R HN 0.899 nan 8.270 nan 0.000 0.449 123 E N 0.048 120.206 120.200 -0.070 0.000 2.267 123 E HA -0.170 4.180 4.350 0.000 0.000 0.197 123 E C 1.173 177.751 176.600 -0.036 0.000 0.998 123 E CA 1.059 57.429 56.400 -0.049 0.000 0.830 123 E CB 0.133 29.810 29.700 -0.038 0.000 0.751 123 E HN -0.050 nan 8.360 nan 0.000 0.491 124 K N -0.138 120.242 120.400 -0.034 0.000 2.414 124 K HA 0.292 4.612 4.320 0.000 0.000 0.204 124 K C -0.723 175.866 176.600 -0.019 0.000 1.026 124 K CA -0.041 56.232 56.287 -0.023 0.000 1.108 124 K CB 0.524 33.013 32.500 -0.017 0.000 0.855 124 K HN -0.022 nan 8.250 nan 0.000 0.517 125 I N 2.850 123.405 120.570 -0.025 0.000 2.330 125 I HA 0.282 4.452 4.170 0.000 0.000 0.286 125 I C -2.246 173.863 176.117 -0.014 0.000 1.025 125 I CA -2.506 58.785 61.300 -0.015 0.000 1.197 125 I CB 1.386 39.376 38.000 -0.016 0.000 1.358 125 I HN -0.096 nan 8.210 nan 0.000 0.467 126 P HA 0.191 nan 4.420 nan 0.000 0.268 126 P C -0.794 176.508 177.300 0.004 0.000 1.205 126 P CA 0.131 63.230 63.100 -0.002 0.000 0.771 126 P CB 0.628 32.332 31.700 0.006 0.000 0.858 127 L N 1.878 123.096 121.223 -0.009 0.000 2.323 127 L HA 0.914 5.255 4.340 0.000 0.000 0.265 127 L C 0.762 177.629 176.870 -0.004 0.000 1.012 127 L CA -0.475 54.359 54.840 -0.011 0.000 0.820 127 L CB 2.113 44.145 42.059 -0.046 0.000 1.334 127 L HN 0.633 nan 8.230 nan 0.000 0.427 128 G N -0.477 108.337 108.800 0.023 0.000 2.369 128 G HA2 0.078 4.038 3.960 0.000 0.000 0.293 128 G HA3 0.078 4.038 3.960 0.000 0.000 0.293 128 G C -0.506 174.564 174.900 0.283 0.000 1.301 128 G CA -0.732 44.407 45.100 0.064 0.000 0.913 128 G HN 0.235 nan 8.290 nan 0.000 0.540 129 F N 0.464 120.449 119.950 0.059 0.000 2.113 129 F HA 0.098 4.625 4.527 -0.000 0.000 0.297 129 F C 2.962 178.915 175.800 0.254 0.000 1.103 129 F CA 1.561 59.673 58.000 0.187 0.000 1.248 129 F CB -0.419 38.709 39.000 0.213 0.000 0.999 129 F HN 0.401 nan 8.300 nan 0.000 0.475 130 R N -0.265 120.463 120.500 0.380 0.000 2.096 130 R HA -0.102 4.238 4.340 0.000 0.000 0.235 130 R C 2.335 178.756 176.300 0.202 0.000 1.127 130 R CA 1.140 57.401 56.100 0.269 0.000 0.968 130 R CB -0.614 29.782 30.300 0.159 0.000 0.861 130 R HN 0.230 nan 8.270 nan 0.000 0.440 131 A N 0.620 123.552 122.820 0.187 0.000 1.902 131 A HA -0.175 4.145 4.320 0.000 0.000 0.217 131 A C 1.964 179.675 177.584 0.212 0.000 1.181 131 A CA 0.988 53.115 52.037 0.150 0.000 0.623 131 A CB -0.696 18.371 19.000 0.112 0.000 0.818 131 A HN 0.386 nan 8.150 nan 0.000 0.443 132 F N 0.446 120.427 119.950 0.051 0.000 2.102 132 F HA -0.253 4.273 4.527 -0.000 0.000 0.298 132 F C 2.179 177.954 175.800 -0.042 0.000 1.105 132 F CA 1.671 59.675 58.000 0.006 0.000 1.239 132 F CB -0.059 38.940 39.000 -0.001 0.000 0.991 132 F HN 0.436 nan 8.300 nan 0.000 0.474 133 D N -0.489 119.933 120.400 0.036 0.000 2.104 133 D HA -0.254 4.386 4.640 0.000 0.000 0.194 133 D C 2.265 178.532 176.300 -0.055 0.000 0.994 133 D CA 1.757 55.697 54.000 -0.100 0.000 0.830 133 D CB -0.302 40.574 40.800 0.126 0.000 0.959 133 D HN 0.198 nan 8.370 nan 0.000 0.452 134 S N -1.186 114.532 115.700 0.030 0.000 2.368 134 S HA -0.140 4.330 4.470 0.000 0.000 0.225 134 S C 2.055 176.651 174.600 -0.007 0.000 1.030 134 S CA 1.437 59.650 58.200 0.022 0.000 0.999 134 S CB -0.586 62.643 63.200 0.047 0.000 0.844 134 S HN 0.422 nan 8.310 nan 0.000 0.459 135 A N 1.161 123.984 122.820 0.006 0.000 1.898 135 A HA 0.050 4.370 4.320 0.000 0.000 0.216 135 A C 2.091 179.598 177.584 -0.128 0.000 1.181 135 A CA 1.360 53.380 52.037 -0.028 0.000 0.620 135 A CB -0.687 18.349 19.000 0.060 0.000 0.819 135 A HN 0.620 nan 8.150 nan 0.000 0.442 136 I N -0.468 119.994 120.570 -0.180 0.000 2.252 136 I HA -0.206 3.964 4.170 0.000 0.000 0.245 136 I C 2.527 178.536 176.117 -0.180 0.000 1.102 136 I CA 1.649 62.793 61.300 -0.261 0.000 1.385 136 I CB -0.556 37.207 38.000 -0.396 0.000 1.064 136 I HN 0.241 nan 8.210 nan 0.000 0.414 137 T N -0.001 114.475 114.554 -0.130 0.000 2.746 137 T HA -0.156 4.194 4.350 0.000 0.000 0.267 137 T C 2.133 176.866 174.700 0.055 0.000 1.039 137 T CA 1.769 63.845 62.100 -0.041 0.000 1.142 137 T CB -0.183 68.692 68.868 0.012 0.000 0.866 137 T HN 0.277 nan 8.240 nan 0.000 0.444 138 S N 1.284 116.986 115.700 0.004 0.000 2.370 138 S HA 0.021 4.491 4.470 0.000 0.000 0.226 138 S C 2.009 176.586 174.600 -0.038 0.000 1.033 138 S CA 0.935 59.134 58.200 -0.001 0.000 1.011 138 S CB -0.421 62.750 63.200 -0.049 0.000 0.852 138 S HN 0.371 nan 8.310 nan 0.000 0.457 139 L N -0.327 120.805 121.223 -0.151 0.000 2.156 139 L HA 0.007 4.347 4.340 0.000 0.000 0.208 139 L C 2.162 179.011 176.870 -0.036 0.000 1.095 139 L CA 0.937 55.633 54.840 -0.239 0.000 0.770 139 L CB -0.454 41.147 42.059 -0.763 0.000 0.914 139 L HN 0.285 nan 8.230 nan 0.000 0.439 140 F N 0.270 120.095 119.950 -0.207 0.000 2.171 140 F HA -0.240 4.287 4.527 -0.000 0.000 0.300 140 F C 2.428 178.108 175.800 -0.200 0.000 1.090 140 F CA 1.603 59.470 58.000 -0.222 0.000 1.293 140 F CB -0.011 38.756 39.000 -0.388 0.000 1.013 140 F HN 0.175 nan 8.300 nan 0.000 0.486 141 H N -1.684 117.422 119.070 0.059 0.000 2.586 141 H HA 0.003 4.559 4.556 0.000 0.000 0.273 141 H C -0.170 175.172 175.328 0.023 0.000 0.997 141 H CA 0.323 56.362 56.048 -0.015 0.000 1.177 141 H CB -0.708 29.088 29.762 0.056 0.000 1.471 141 H HN 0.285 nan 8.280 nan 0.000 0.538 142 Y N 2.849 123.129 120.300 -0.033 0.000 2.982 142 Y HA -0.276 4.274 4.550 0.000 0.000 0.192 142 Y C -0.252 175.642 175.900 -0.011 0.000 1.397 142 Y CA -0.295 57.740 58.100 -0.108 0.000 0.844 142 Y CB -1.335 36.953 38.460 -0.285 0.000 1.290 142 Y HN 0.195 nan 8.280 nan 0.000 0.408 143 D N 2.323 122.562 120.400 -0.268 0.000 2.374 143 D HA 0.170 4.810 4.640 0.000 0.000 0.240 143 D C 1.200 177.226 176.300 -0.457 0.000 1.229 143 D CA 0.593 54.439 54.000 -0.258 0.000 0.895 143 D CB 0.673 41.413 40.800 -0.100 0.000 1.046 143 D HN 0.467 nan 8.370 nan 0.000 0.498 144 S N 1.925 117.232 115.700 -0.655 0.000 2.400 144 S HA -0.244 4.226 4.470 0.000 0.000 0.232 144 S C 1.746 176.260 174.600 -0.142 0.000 1.025 144 S CA 1.668 59.527 58.200 -0.568 0.000 0.993 144 S CB -0.734 62.261 63.200 -0.342 0.000 0.808 144 S HN 0.552 nan 8.310 nan 0.000 0.478 145 T N -1.955 112.541 114.554 -0.096 0.000 3.113 145 T HA 0.514 4.864 4.350 0.000 0.000 0.256 145 T C 1.396 176.095 174.700 -0.002 0.000 1.131 145 T CA 0.468 62.560 62.100 -0.014 0.000 1.074 145 T CB -0.061 68.799 68.868 -0.013 0.000 0.944 145 T HN 0.569 nan 8.240 nan 0.000 0.516 146 A N 0.068 122.871 122.820 -0.028 0.000 2.419 146 A HA 0.848 5.168 4.320 0.000 0.000 0.233 146 A C 2.373 179.966 177.584 0.016 0.000 1.217 146 A CA 0.523 52.556 52.037 -0.008 0.000 0.944 146 A CB -0.462 18.524 19.000 -0.024 0.000 1.025 146 A HN 0.539 nan 8.150 nan 0.000 0.524 147 A N 0.608 123.457 122.820 0.049 0.000 1.908 147 A HA 0.106 4.427 4.320 0.000 0.000 0.218 147 A C 2.421 180.198 177.584 0.322 0.000 1.181 147 A CA 2.133 54.267 52.037 0.161 0.000 0.627 147 A CB -0.913 18.322 19.000 0.392 0.000 0.818 147 A HN 1.075 nan 8.150 nan 0.000 0.445 148 A N -0.540 122.438 122.820 0.264 0.000 1.877 148 A HA 0.103 4.423 4.320 0.000 0.000 0.216 148 A C 2.460 180.132 177.584 0.146 0.000 1.186 148 A CA 2.019 54.117 52.037 0.102 0.000 0.620 148 A CB -1.478 17.369 19.000 -0.256 0.000 0.822 148 A HN 0.791 nan 8.150 nan 0.000 0.443 149 G N -0.659 108.188 108.800 0.079 0.000 2.422 149 G HA2 0.008 3.968 3.960 0.000 0.000 0.218 149 G HA3 0.008 3.968 3.960 0.000 0.000 0.218 149 G C 1.701 176.647 174.900 0.077 0.000 1.146 149 G CA 1.451 46.589 45.100 0.063 0.000 0.769 149 G HN 0.818 nan 8.290 nan 0.000 0.547 150 A N 0.253 123.099 122.820 0.043 0.000 1.930 150 A HA 0.175 4.496 4.320 0.000 0.000 0.217 150 A C 2.163 179.741 177.584 -0.010 0.000 1.175 150 A CA 1.098 53.115 52.037 -0.034 0.000 0.627 150 A CB -0.487 18.412 19.000 -0.169 0.000 0.815 150 A HN 0.326 nan 8.150 nan 0.000 0.443 151 F N -0.045 119.981 119.950 0.128 0.000 2.146 151 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 151 F C 2.119 178.026 175.800 0.178 0.000 1.096 151 F CA 1.181 59.298 58.000 0.195 0.000 1.275 151 F CB -0.287 38.914 39.000 0.336 0.000 1.008 151 F HN 0.104 nan 8.300 nan 0.000 0.480 152 L N -0.735 120.678 121.223 0.317 0.000 2.042 152 L HA -0.242 4.098 4.340 0.000 0.000 0.210 152 L C 2.299 179.267 176.870 0.163 0.000 1.076 152 L CA 0.798 55.773 54.840 0.225 0.000 0.749 152 L CB -0.767 41.364 42.059 0.119 0.000 0.893 152 L HN -0.005 nan 8.230 nan 0.000 0.432 153 V N -0.001 119.991 119.914 0.130 0.000 2.270 153 V HA -0.275 3.845 4.120 0.000 0.000 0.245 153 V C 2.275 178.434 176.094 0.108 0.000 1.043 153 V CA 1.824 64.182 62.300 0.096 0.000 1.014 153 V CB -0.251 31.634 31.823 0.104 0.000 0.645 153 V HN 0.299 nan 8.190 nan 0.000 0.447 154 I N -0.360 120.318 120.570 0.181 0.000 2.226 154 I HA -0.253 3.917 4.170 0.000 0.000 0.245 154 I C 2.295 178.530 176.117 0.197 0.000 1.100 154 I CA 1.730 63.171 61.300 0.234 0.000 1.374 154 I CB -0.316 37.845 38.000 0.269 0.000 1.057 154 I HN 0.245 nan 8.210 nan 0.000 0.413 155 I N 0.359 121.074 120.570 0.242 0.000 2.163 155 I HA -0.331 3.840 4.170 0.000 0.000 0.243 155 I C 2.569 178.781 176.117 0.158 0.000 1.085 155 I CA 1.583 63.016 61.300 0.222 0.000 1.347 155 I CB -0.402 37.753 38.000 0.258 0.000 1.044 155 I HN 0.318 nan 8.210 nan 0.000 0.408 156 Q N -0.189 119.697 119.800 0.144 0.000 2.172 156 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 156 Q C 2.097 178.107 176.000 0.016 0.000 0.964 156 Q CA 1.751 57.605 55.803 0.085 0.000 0.855 156 Q CB -0.124 28.639 28.738 0.040 0.000 0.918 156 Q HN 0.484 nan 8.270 nan 0.000 0.444 157 T N -0.078 114.445 114.554 -0.051 0.000 3.023 157 T HA -0.079 4.271 4.350 0.000 0.000 0.266 157 T C 1.874 176.544 174.700 -0.050 0.000 1.093 157 T CA 1.545 63.544 62.100 -0.169 0.000 1.129 157 T CB -0.036 68.467 68.868 -0.609 0.000 0.899 157 T HN 0.528 nan 8.240 nan 0.000 0.491 158 T N -0.243 114.321 114.554 0.016 0.000 3.391 158 T HA 0.468 4.818 4.350 0.000 0.000 0.233 158 T C 2.339 177.019 174.700 -0.033 0.000 0.960 158 T CA 0.483 62.608 62.100 0.043 0.000 1.342 158 T CB -0.735 68.255 68.868 0.202 0.000 1.124 158 T HN 0.114 nan 8.240 nan 0.000 0.396 159 A N 2.116 124.946 122.820 0.017 0.000 1.865 159 A HA -0.114 4.206 4.320 0.000 0.000 0.217 159 A C 2.381 179.908 177.584 -0.096 0.000 1.191 159 A CA 1.787 53.801 52.037 -0.037 0.000 0.623 159 A CB -0.821 18.189 19.000 0.017 0.000 0.826 159 A HN 0.584 nan 8.150 nan 0.000 0.444 160 E N -0.197 119.994 120.200 -0.016 0.000 2.106 160 E HA -0.080 4.270 4.350 0.000 0.000 0.192 160 E C 2.280 178.911 176.600 0.051 0.000 0.984 160 E CA 1.114 57.530 56.400 0.026 0.000 0.806 160 E CB -0.544 29.228 29.700 0.120 0.000 0.750 160 E HN 0.593 nan 8.360 nan 0.000 0.458 161 A N 1.689 124.519 122.820 0.017 0.000 1.969 161 A HA -0.153 4.167 4.320 0.000 0.000 0.218 161 A C 2.413 179.954 177.584 -0.072 0.000 1.169 161 A CA 1.863 53.911 52.037 0.018 0.000 0.635 161 A CB -0.473 18.555 19.000 0.046 0.000 0.810 161 A HN 0.324 nan 8.150 nan 0.000 0.445 162 S N -0.263 115.345 115.700 -0.154 0.000 2.428 162 S HA -0.115 4.355 4.470 0.000 0.000 0.230 162 S C 1.924 176.397 174.600 -0.211 0.000 1.014 162 S CA 1.048 59.124 58.200 -0.206 0.000 0.957 162 S CB -0.350 62.711 63.200 -0.232 0.000 0.784 162 S HN 0.618 nan 8.310 nan 0.000 0.499 163 R N -0.392 119.939 120.500 -0.283 0.000 2.119 163 R HA 0.287 4.627 4.340 0.000 0.000 0.222 163 R C -0.590 175.351 176.300 -0.599 0.000 1.088 163 R CA 0.650 56.427 56.100 -0.538 0.000 0.984 163 R CB 0.007 29.728 30.300 -0.965 0.000 0.884 163 R HN 0.413 nan 8.270 nan 0.000 0.447 164 F N -0.207 119.720 119.950 -0.038 0.000 2.557 164 F HA 0.299 4.826 4.527 0.000 0.000 0.316 164 F C 0.840 176.670 175.800 0.050 0.000 1.141 164 F CA -1.080 56.947 58.000 0.046 0.000 0.922 164 F CB 1.690 40.746 39.000 0.094 0.000 1.194 164 F HN -0.440 nan 8.300 nan 0.000 0.443 165 K N 1.648 122.196 120.400 0.246 0.000 2.103 165 K HA -0.216 4.104 4.320 0.000 0.000 0.207 165 K C 1.893 178.598 176.600 0.175 0.000 1.048 165 K CA 1.496 57.877 56.287 0.158 0.000 0.930 165 K CB -0.351 32.230 32.500 0.136 0.000 0.716 165 K HN 0.778 nan 8.250 nan 0.000 0.444 166 Y N 1.211 121.587 120.300 0.125 0.000 2.165 166 Y HA -0.165 4.385 4.550 -0.000 0.000 0.286 166 Y C 1.993 177.922 175.900 0.049 0.000 1.155 166 Y CA 1.526 59.665 58.100 0.065 0.000 1.164 166 Y CB -0.160 38.316 38.460 0.027 0.000 0.978 166 Y HN -0.029 nan 8.280 nan 0.000 0.513 167 I N 0.003 120.637 120.570 0.106 0.000 2.353 167 I HA -0.233 3.937 4.170 0.000 0.000 0.248 167 I C 2.457 178.567 176.117 -0.011 0.000 1.119 167 I CA 1.600 62.905 61.300 0.009 0.000 1.417 167 I CB -0.495 37.582 38.000 0.129 0.000 1.078 167 I HN 0.312 nan 8.210 nan 0.000 0.421 168 E N 1.507 121.740 120.200 0.056 0.000 2.085 168 E HA -0.221 4.130 4.350 0.000 0.000 0.194 168 E C 2.259 178.901 176.600 0.070 0.000 0.994 168 E CA 1.559 58.029 56.400 0.118 0.000 0.801 168 E CB -0.225 29.516 29.700 0.069 0.000 0.743 168 E HN 0.491 nan 8.360 nan 0.000 0.453 169 G N 0.410 109.181 108.800 -0.047 0.000 2.422 169 G HA2 -0.265 3.696 3.960 0.000 0.000 0.218 169 G HA3 -0.265 3.696 3.960 0.000 0.000 0.218 169 G C 1.539 176.315 174.900 -0.206 0.000 1.146 169 G CA 0.475 45.503 45.100 -0.120 0.000 0.769 169 G HN 0.210 nan 8.290 nan 0.000 0.547 170 Q N -0.062 119.561 119.800 -0.294 0.000 2.084 170 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 170 Q C 2.722 178.604 176.000 -0.197 0.000 0.978 170 Q CA 0.767 56.403 55.803 -0.278 0.000 0.844 170 Q CB -0.213 28.357 28.738 -0.281 0.000 0.898 170 Q HN 0.423 nan 8.270 nan 0.000 0.426 171 I N 0.667 121.129 120.570 -0.179 0.000 2.252 171 I HA -0.225 3.946 4.170 0.000 0.000 0.245 171 I C 2.421 178.329 176.117 -0.349 0.000 1.102 171 I CA 0.980 62.122 61.300 -0.264 0.000 1.385 171 I CB -1.101 36.681 38.000 -0.365 0.000 1.064 171 I HN 0.162 nan 8.210 nan 0.000 0.414 172 I N 0.856 121.261 120.570 -0.274 0.000 2.208 172 I HA -0.316 3.855 4.170 0.000 0.000 0.245 172 I C 2.395 178.368 176.117 -0.239 0.000 1.097 172 I CA 1.463 62.610 61.300 -0.255 0.000 1.363 172 I CB -0.335 37.614 38.000 -0.085 0.000 1.051 172 I HN 0.207 nan 8.210 nan 0.000 0.413 173 K N 0.417 120.706 120.400 -0.186 0.000 2.283 173 K HA -0.102 4.218 4.320 0.000 0.000 0.202 173 K C 1.735 178.239 176.600 -0.160 0.000 1.048 173 K CA 0.930 57.126 56.287 -0.152 0.000 0.948 173 K CB -0.033 32.388 32.500 -0.131 0.000 0.742 173 K HN 0.274 nan 8.250 nan 0.000 0.458 174 R N 0.213 120.598 120.500 -0.192 0.000 2.359 174 R HA 0.206 4.546 4.340 0.000 0.000 0.231 174 R C 1.562 177.736 176.300 -0.210 0.000 0.913 174 R CA -0.108 55.896 56.100 -0.160 0.000 1.075 174 R CB 0.128 30.355 30.300 -0.122 0.000 1.087 174 R HN 0.131 nan 8.270 nan 0.000 0.515 175 I N 2.140 122.489 120.570 -0.369 0.000 2.142 175 I HA -0.192 3.978 4.170 0.000 0.000 0.240 175 I C -0.499 175.477 176.117 -0.234 0.000 1.078 175 I CA 1.324 62.281 61.300 -0.572 0.000 1.343 175 I CB -0.736 36.765 38.000 -0.832 0.000 1.046 175 I HN 0.105 nan 8.210 nan 0.000 0.405 176 P HA -0.101 nan 4.420 nan 0.000 0.229 176 P C 0.264 177.541 177.300 -0.038 0.000 1.160 176 P CA 1.228 64.284 63.100 -0.073 0.000 0.777 176 P CB 0.247 31.906 31.700 -0.068 0.000 0.814 177 K N 0.011 120.384 120.400 -0.045 0.000 2.561 177 K HA 0.214 4.534 4.320 0.000 0.000 0.254 177 K C -0.903 175.686 176.600 -0.020 0.000 0.942 177 K CA -0.672 55.602 56.287 -0.021 0.000 0.818 177 K CB 1.336 33.821 32.500 -0.025 0.000 1.306 177 K HN -0.294 nan 8.250 nan 0.000 0.435 178 N N 2.520 121.223 118.700 0.004 0.000 2.479 178 N HA 0.090 4.830 4.740 0.000 0.000 0.257 178 N C -0.621 174.882 175.510 -0.012 0.000 1.232 178 N CA 0.379 53.432 53.050 0.005 0.000 0.920 178 N CB 1.099 39.601 38.487 0.026 0.000 1.105 178 N HN 0.588 nan 8.380 nan 0.000 0.444 179 E N -0.122 120.065 120.200 -0.021 0.000 2.375 179 E HA 0.265 4.615 4.350 0.000 0.000 0.280 179 E C -1.184 175.399 176.600 -0.027 0.000 0.972 179 E CA -0.813 55.572 56.400 -0.024 0.000 0.782 179 E CB 1.189 30.870 29.700 -0.033 0.000 1.229 179 E HN 0.237 nan 8.360 nan 0.000 0.439 180 V N 1.590 121.490 119.914 -0.023 0.000 2.999 180 V HA 0.476 4.596 4.120 0.000 0.000 0.307 180 V C -1.937 174.138 176.094 -0.032 0.000 1.084 180 V CA -0.974 61.310 62.300 -0.027 0.000 1.155 180 V CB -0.105 31.704 31.823 -0.023 0.000 0.975 180 V HN 0.667 nan 8.190 nan 0.000 0.490 181 P HA 0.199 nan 4.420 nan 0.000 0.272 181 P C -0.110 177.182 177.300 -0.013 0.000 1.240 181 P CA -0.107 62.973 63.100 -0.034 0.000 0.791 181 P CB 0.838 32.513 31.700 -0.041 0.000 0.978 182 S N 0.404 116.114 115.700 0.016 0.000 2.617 182 S HA 0.262 4.732 4.470 0.000 0.000 0.269 182 S C -1.770 172.849 174.600 0.032 0.000 1.292 182 S CA -0.988 57.237 58.200 0.041 0.000 1.010 182 S CB 0.068 63.333 63.200 0.108 0.000 0.944 182 S HN 0.242 nan 8.310 nan 0.000 0.536 183 P HA -0.001 nan 4.420 nan 0.000 0.218 183 P C 1.507 178.793 177.300 -0.023 0.000 1.149 183 P CA 1.657 64.750 63.100 -0.012 0.000 0.817 183 P CB -0.208 31.483 31.700 -0.016 0.000 0.785 184 A N 0.073 122.883 122.820 -0.018 0.000 1.902 184 A HA -0.118 4.202 4.320 0.000 0.000 0.217 184 A C 2.298 179.829 177.584 -0.088 0.000 1.181 184 A CA 2.026 54.000 52.037 -0.105 0.000 0.623 184 A CB -1.552 17.318 19.000 -0.217 0.000 0.818 184 A HN 0.196 nan 8.150 nan 0.000 0.443 185 A N -0.054 122.832 122.820 0.110 0.000 1.877 185 A HA -0.047 4.273 4.320 0.000 0.000 0.216 185 A C 2.135 179.701 177.584 -0.031 0.000 1.186 185 A CA 1.506 53.619 52.037 0.127 0.000 0.620 185 A CB -0.633 18.457 19.000 0.151 0.000 0.822 185 A HN 0.478 nan 8.150 nan 0.000 0.443 186 L N -0.733 120.468 121.223 -0.037 0.000 2.141 186 L HA -0.128 4.212 4.340 0.000 0.000 0.209 186 L C 2.824 179.661 176.870 -0.055 0.000 1.094 186 L CA 1.389 56.191 54.840 -0.063 0.000 0.763 186 L CB -0.570 41.446 42.059 -0.073 0.000 0.908 186 L HN 0.486 nan 8.230 nan 0.000 0.437 187 S N 0.288 115.948 115.700 -0.068 0.000 2.368 187 S HA -0.098 4.373 4.470 0.000 0.000 0.224 187 S C 2.004 176.552 174.600 -0.086 0.000 1.029 187 S CA 1.023 59.185 58.200 -0.062 0.000 0.988 187 S CB -0.096 63.058 63.200 -0.076 0.000 0.838 187 S HN 0.290 nan 8.310 nan 0.000 0.462 188 L N 0.976 122.070 121.223 -0.215 0.000 2.056 188 L HA -0.076 4.264 4.340 0.000 0.000 0.207 188 L C 2.624 179.371 176.870 -0.205 0.000 1.078 188 L CA 1.414 55.990 54.840 -0.440 0.000 0.749 188 L CB -0.598 40.836 42.059 -1.042 0.000 0.901 188 L HN 0.363 nan 8.230 nan 0.000 0.433 189 E N 0.215 120.373 120.200 -0.069 0.000 2.070 189 E HA -0.229 4.121 4.350 0.000 0.000 0.197 189 E C 1.903 178.676 176.600 0.289 0.000 1.004 189 E CA 1.427 57.945 56.400 0.196 0.000 0.805 189 E CB -0.173 29.626 29.700 0.164 0.000 0.744 189 E HN 0.482 nan 8.360 nan 0.000 0.451 190 N N 0.732 119.541 118.700 0.182 0.000 2.223 190 N HA -0.117 4.623 4.740 0.000 0.000 0.185 190 N C 1.103 176.733 175.510 0.201 0.000 1.016 190 N CA 0.871 54.033 53.050 0.187 0.000 0.863 190 N CB 0.040 38.591 38.487 0.106 0.000 0.983 190 N HN 0.170 nan 8.380 nan 0.000 0.429 191 E N -0.969 119.350 120.200 0.199 0.000 2.465 191 E HA -0.013 4.337 4.350 0.000 0.000 0.195 191 E C 1.146 177.935 176.600 0.315 0.000 1.028 191 E CA -0.365 56.154 56.400 0.199 0.000 0.899 191 E CB -0.251 29.527 29.700 0.131 0.000 1.032 191 E HN 0.402 nan 8.360 nan 0.000 0.468 192 W N 2.817 124.277 121.300 0.267 0.000 2.335 192 W HA -0.266 4.394 4.660 -0.000 0.000 0.311 192 W C 2.333 178.935 176.519 0.139 0.000 1.213 192 W CA 2.563 60.098 57.345 0.317 0.000 1.274 192 W CB -0.320 29.343 29.460 0.337 0.000 1.148 192 W HN 0.115 nan 8.180 nan 0.000 0.498 193 S N 0.081 115.764 115.700 -0.029 0.000 2.387 193 S HA -0.054 4.416 4.470 0.000 0.000 0.226 193 S C 2.027 176.495 174.600 -0.219 0.000 1.026 193 S CA 1.310 59.324 58.200 -0.311 0.000 0.972 193 S CB -1.100 62.018 63.200 -0.137 0.000 0.814 193 S HN 0.295 nan 8.310 nan 0.000 0.477 194 A N 2.056 124.828 122.820 -0.080 0.000 1.898 194 A HA 0.189 4.509 4.320 0.000 0.000 0.216 194 A C 2.325 179.822 177.584 -0.144 0.000 1.181 194 A CA 1.282 53.268 52.037 -0.086 0.000 0.620 194 A CB -0.877 18.115 19.000 -0.013 0.000 0.819 194 A HN 0.520 nan 8.150 nan 0.000 0.442 195 L N -0.408 120.772 121.223 -0.073 0.000 2.046 195 L HA -0.169 4.171 4.340 0.000 0.000 0.208 195 L C 2.889 179.634 176.870 -0.209 0.000 1.077 195 L CA 1.472 56.267 54.840 -0.075 0.000 0.747 195 L CB -0.371 41.776 42.059 0.148 0.000 0.896 195 L HN 0.345 nan 8.230 nan 0.000 0.432 196 S N -0.426 115.102 115.700 -0.287 0.000 2.356 196 S HA -0.247 4.223 4.470 0.000 0.000 0.223 196 S C 1.947 176.364 174.600 -0.305 0.000 1.032 196 S CA 1.507 59.495 58.200 -0.354 0.000 1.005 196 S CB -0.186 62.642 63.200 -0.620 0.000 0.867 196 S HN 0.324 nan 8.310 nan 0.000 0.449 197 K N 0.727 120.945 120.400 -0.303 0.000 2.026 197 K HA -0.119 4.202 4.320 0.000 0.000 0.208 197 K C 2.154 178.573 176.600 -0.301 0.000 1.048 197 K CA 1.121 57.253 56.287 -0.258 0.000 0.929 197 K CB -0.077 32.295 32.500 -0.213 0.000 0.713 197 K HN 0.173 nan 8.250 nan 0.000 0.439 198 Q N 0.585 120.117 119.800 -0.447 0.000 2.119 198 Q HA -0.085 4.255 4.340 0.000 0.000 0.201 198 Q C 2.151 177.720 176.000 -0.717 0.000 0.972 198 Q CA 1.133 56.500 55.803 -0.726 0.000 0.847 198 Q CB -0.123 27.816 28.738 -1.331 0.000 0.903 198 Q HN 0.460 nan 8.270 nan 0.000 0.433 199 I N 0.590 120.843 120.570 -0.528 0.000 2.286 199 I HA -0.297 3.873 4.170 0.000 0.000 0.248 199 I C 2.275 178.329 176.117 -0.106 0.000 1.115 199 I CA 1.124 62.315 61.300 -0.182 0.000 1.392 199 I CB -0.150 37.814 38.000 -0.061 0.000 1.065 199 I HN 0.247 nan 8.210 nan 0.000 0.418 200 Q N 0.404 120.116 119.800 -0.147 0.000 2.083 200 Q HA -0.104 4.236 4.340 0.000 0.000 0.198 200 Q C 2.381 178.332 176.000 -0.082 0.000 0.969 200 Q CA 1.176 56.919 55.803 -0.100 0.000 0.838 200 Q CB -0.011 28.657 28.738 -0.116 0.000 0.900 200 Q HN 0.506 nan 8.270 nan 0.000 0.436 201 L N 0.149 121.305 121.223 -0.112 0.000 2.093 201 L HA -0.133 4.207 4.340 0.000 0.000 0.208 201 L C 2.441 179.297 176.870 -0.024 0.000 1.085 201 L CA 0.770 55.566 54.840 -0.074 0.000 0.755 201 L CB -0.583 41.419 42.059 -0.096 0.000 0.904 201 L HN 0.210 nan 8.230 nan 0.000 0.435 202 A N -0.582 122.238 122.820 -0.000 0.000 2.076 202 A HA -0.225 4.095 4.320 0.000 0.000 0.220 202 A C 2.190 179.810 177.584 0.059 0.000 1.160 202 A CA 1.225 53.320 52.037 0.097 0.000 0.653 202 A CB -0.310 18.835 19.000 0.242 0.000 0.801 202 A HN 0.400 nan 8.150 nan 0.000 0.455 203 Q N -0.248 119.567 119.800 0.025 0.000 2.181 203 Q HA -0.118 4.223 4.340 0.000 0.000 0.205 203 Q C 1.627 177.634 176.000 0.012 0.000 0.980 203 Q CA 1.910 57.722 55.803 0.016 0.000 0.862 203 Q CB -0.922 27.815 28.738 -0.001 0.000 0.905 203 Q HN 0.833 nan 8.270 nan 0.000 0.429 204 T N -3.255 111.303 114.554 0.007 0.000 3.248 204 T HA 0.296 4.646 4.350 0.000 0.000 0.271 204 T C 0.383 175.090 174.700 0.012 0.000 1.005 204 T CA -0.285 61.818 62.100 0.005 0.000 0.902 204 T CB -0.131 68.734 68.868 -0.004 0.000 1.102 204 T HN -0.028 nan 8.240 nan 0.000 0.548 205 N N 1.481 120.196 118.700 0.024 0.000 2.387 205 N HA 0.182 4.922 4.740 0.000 0.000 0.259 205 N C -0.016 175.515 175.510 0.035 0.000 1.369 205 N CA -0.247 52.822 53.050 0.031 0.000 0.867 205 N CB -0.201 38.313 38.487 0.044 0.000 1.341 205 N HN 0.162 nan 8.380 nan 0.000 0.495 206 N N 0.509 119.225 118.700 0.027 0.000 2.735 206 N HA -0.184 4.556 4.740 0.000 0.000 0.248 206 N C 0.837 176.364 175.510 0.029 0.000 1.083 206 N CA 1.584 54.647 53.050 0.023 0.000 0.703 206 N CB -1.340 37.156 38.487 0.015 0.000 1.005 206 N HN 0.663 nan 8.380 nan 0.000 0.550 207 G N -2.706 106.123 108.800 0.049 0.000 2.234 207 G HA2 -0.137 3.823 3.960 0.000 0.000 0.260 207 G HA3 -0.137 3.823 3.960 0.000 0.000 0.260 207 G C 0.281 175.229 174.900 0.080 0.000 0.987 207 G CA 0.813 45.950 45.100 0.062 0.000 0.625 207 G HN 1.354 nan 8.290 nan 0.000 0.532 208 A N 0.251 123.119 122.820 0.079 0.000 2.310 208 A HA 0.733 5.054 4.320 0.000 0.000 0.299 208 A C 0.177 177.911 177.584 0.250 0.000 1.147 208 A CA -0.525 51.560 52.037 0.081 0.000 0.818 208 A CB 0.425 19.447 19.000 0.037 0.000 1.096 208 A HN 0.510 nan 8.150 nan 0.000 0.495 209 F N 1.620 121.567 119.950 -0.005 0.000 2.471 209 F HA 0.118 4.644 4.527 -0.000 0.000 0.353 209 F C 1.744 177.540 175.800 -0.007 0.000 1.113 209 F CA -0.981 57.016 58.000 -0.006 0.000 1.262 209 F CB 0.832 39.830 39.000 -0.004 0.000 1.146 209 F HN 0.689 nan 8.300 nan 0.000 0.578 210 R N 0.877 121.461 120.500 0.140 0.000 2.075 210 R HA -0.003 4.337 4.340 0.000 0.000 0.232 210 R C 0.184 176.530 176.300 0.076 0.000 1.126 210 R CA 0.931 57.073 56.100 0.071 0.000 0.963 210 R CB -0.344 29.964 30.300 0.014 0.000 0.858 210 R HN 0.499 nan 8.270 nan 0.000 0.435 211 T N 2.987 117.593 114.554 0.086 0.000 2.879 211 T HA 0.304 4.654 4.350 0.000 0.000 0.290 211 T C -2.652 172.141 174.700 0.156 0.000 0.993 211 T CA -1.353 60.795 62.100 0.081 0.000 0.975 211 T CB 2.947 71.833 68.868 0.030 0.000 0.981 211 T HN 0.014 nan 8.240 nan 0.000 0.439 212 P HA 0.218 nan 4.420 nan 0.000 0.269 212 P C -0.725 176.680 177.300 0.174 0.000 1.209 212 P CA -0.303 62.916 63.100 0.198 0.000 0.776 212 P CB 0.707 32.463 31.700 0.094 0.000 0.876 213 V N 3.491 123.545 119.914 0.233 0.000 2.427 213 V HA 0.207 4.327 4.120 0.000 0.000 0.286 213 V C 0.437 176.594 176.094 0.105 0.000 1.034 213 V CA -0.620 61.773 62.300 0.156 0.000 0.893 213 V CB 1.843 33.784 31.823 0.196 0.000 0.982 213 V HN 0.267 nan 8.190 nan 0.000 0.452 214 V N 6.678 126.631 119.914 0.066 0.000 2.398 214 V HA 0.604 4.724 4.120 0.000 0.000 0.286 214 V C -0.033 176.075 176.094 0.024 0.000 1.026 214 V CA -0.313 62.009 62.300 0.037 0.000 0.868 214 V CB 1.234 33.073 31.823 0.026 0.000 0.982 214 V HN 0.823 nan 8.190 nan 0.000 0.443 215 I N 3.079 123.651 120.570 0.003 0.000 3.322 215 I HA 0.764 4.934 4.170 0.000 0.000 0.313 215 I C -0.773 175.322 176.117 -0.038 0.000 1.129 215 I CA -1.297 59.990 61.300 -0.023 0.000 0.963 215 I CB 2.492 40.464 38.000 -0.046 0.000 1.273 215 I HN 0.569 nan 8.210 nan 0.000 0.473 216 I N 0.154 120.689 120.570 -0.059 0.000 2.530 216 I HA 0.604 4.774 4.170 0.000 0.000 0.297 216 I C -1.036 175.026 176.117 -0.092 0.000 1.011 216 I CA -0.642 60.623 61.300 -0.058 0.000 1.107 216 I CB 1.737 39.711 38.000 -0.044 0.000 1.285 216 I HN 0.696 nan 8.210 nan 0.000 0.436 217 D N 2.908 123.258 120.400 -0.083 0.000 2.506 217 D HA 0.089 4.729 4.640 0.000 0.000 0.272 217 D C 0.614 176.862 176.300 -0.087 0.000 1.214 217 D CA -0.572 53.362 54.000 -0.109 0.000 1.067 217 D CB 0.277 41.027 40.800 -0.082 0.000 1.117 217 D HN 0.758 nan 8.370 nan 0.000 0.578 218 N N -0.689 117.961 118.700 -0.083 0.000 2.443 218 N HA -0.184 4.556 4.740 0.000 0.000 0.184 218 N C 0.840 176.348 175.510 -0.003 0.000 1.037 218 N CA 1.031 54.072 53.050 -0.015 0.000 0.896 218 N CB -0.269 38.234 38.487 0.026 0.000 0.959 218 N HN 0.369 nan 8.380 nan 0.000 0.442 219 K N -0.995 119.395 120.400 -0.017 0.000 2.374 219 K HA 0.214 4.534 4.320 0.000 0.000 0.196 219 K C 0.650 177.241 176.600 -0.014 0.000 1.023 219 K CA 0.381 56.662 56.287 -0.011 0.000 1.103 219 K CB 0.356 32.849 32.500 -0.012 0.000 0.848 219 K HN 0.348 nan 8.250 nan 0.000 0.528 220 G N 2.057 110.845 108.800 -0.020 0.000 2.136 220 G HA2 -0.276 3.684 3.960 0.000 0.000 0.242 220 G HA3 -0.276 3.684 3.960 0.000 0.000 0.242 220 G C -0.297 174.591 174.900 -0.021 0.000 0.989 220 G CA -0.038 45.050 45.100 -0.019 0.000 0.682 220 G HN 0.349 nan 8.290 nan 0.000 0.522 221 Q N -0.540 119.245 119.800 -0.025 0.000 2.235 221 Q HA 0.528 4.868 4.340 0.000 0.000 0.256 221 Q C 0.451 176.435 176.000 -0.026 0.000 0.951 221 Q CA -0.932 54.857 55.803 -0.022 0.000 0.890 221 Q CB 1.659 30.385 28.738 -0.021 0.000 1.279 221 Q HN 0.359 nan 8.270 nan 0.000 0.444 222 R N 1.433 121.921 120.500 -0.020 0.000 2.401 222 R HA 0.283 4.623 4.340 0.000 0.000 0.299 222 R C -1.255 175.033 176.300 -0.020 0.000 1.064 222 R CA 0.056 56.145 56.100 -0.018 0.000 1.000 222 R CB 0.363 30.657 30.300 -0.011 0.000 0.973 222 R HN 0.409 nan 8.270 nan 0.000 0.438 223 V N 4.126 124.027 119.914 -0.022 0.000 2.841 223 V HA 0.272 4.392 4.120 0.000 0.000 0.310 223 V C -0.743 175.343 176.094 -0.013 0.000 1.090 223 V CA -0.853 61.432 62.300 -0.023 0.000 0.930 223 V CB 2.192 33.993 31.823 -0.036 0.000 1.014 223 V HN 0.828 nan 8.190 nan 0.000 0.425 224 E N 3.825 124.016 120.200 -0.013 0.000 2.166 224 E HA 0.526 4.876 4.350 0.000 0.000 0.275 224 E C -1.248 175.339 176.600 -0.022 0.000 0.941 224 E CA -0.736 55.662 56.400 -0.003 0.000 0.784 224 E CB 1.882 31.581 29.700 -0.003 0.000 1.115 224 E HN 0.359 nan 8.360 nan 0.000 0.399 225 I N 3.974 124.546 120.570 0.003 0.000 2.339 225 I HA 0.133 4.303 4.170 0.000 0.000 0.290 225 I C 0.871 176.884 176.117 -0.172 0.000 0.994 225 I CA -0.344 60.918 61.300 -0.063 0.000 1.191 225 I CB 0.912 38.955 38.000 0.072 0.000 1.343 225 I HN 0.626 nan 8.210 nan 0.000 0.458 226 K N 3.642 123.790 120.400 -0.420 0.000 2.477 226 K HA 0.266 4.586 4.320 0.000 0.000 0.208 226 K C -0.258 175.819 176.600 -0.871 0.000 1.117 226 K CA -0.248 55.751 56.287 -0.480 0.000 1.039 226 K CB 1.437 33.839 32.500 -0.163 0.000 0.937 226 K HN 0.655 nan 8.250 nan 0.000 0.570 227 D N 0.255 119.972 120.400 -1.138 0.000 2.622 227 D HA -0.033 4.607 4.640 0.000 0.000 0.255 227 D C 0.748 176.708 176.300 -0.566 0.000 1.246 227 D CA -0.464 53.076 54.000 -0.767 0.000 0.795 227 D CB 2.226 42.841 40.800 -0.309 0.000 1.369 227 D HN -0.145 nan 8.370 nan 0.000 0.425 228 V N -0.259 119.562 119.914 -0.155 0.000 3.444 228 V HA 0.066 4.186 4.120 0.000 0.000 0.271 228 V C 0.988 177.072 176.094 -0.015 0.000 1.188 228 V CA 0.818 63.132 62.300 0.024 0.000 1.168 228 V CB -0.805 31.085 31.823 0.113 0.000 0.810 228 V HN 0.450 nan 8.190 nan 0.000 0.500 229 N N 0.961 119.621 118.700 -0.066 0.000 2.398 229 N HA 0.078 4.818 4.740 0.000 0.000 0.188 229 N C 1.018 176.500 175.510 -0.046 0.000 1.122 229 N CA 0.722 53.746 53.050 -0.042 0.000 0.866 229 N CB 0.405 38.865 38.487 -0.045 0.000 0.970 229 N HN 0.591 nan 8.380 nan 0.000 0.462 230 S N 1.513 117.167 115.700 -0.075 0.000 2.573 230 S HA 0.012 4.482 4.470 0.000 0.000 0.277 230 S C 1.562 176.158 174.600 -0.007 0.000 1.346 230 S CA -0.470 57.695 58.200 -0.058 0.000 1.034 230 S CB 0.809 63.954 63.200 -0.091 0.000 0.879 230 S HN 0.144 nan 8.310 nan 0.000 0.528 231 K N 3.303 123.702 120.400 -0.001 0.000 2.209 231 K HA -0.047 4.273 4.320 0.000 0.000 0.204 231 K C 1.890 178.520 176.600 0.049 0.000 1.048 231 K CA 1.181 57.480 56.287 0.021 0.000 0.940 231 K CB -1.381 31.126 32.500 0.013 0.000 0.729 231 K HN 0.455 nan 8.250 nan 0.000 0.451 232 V N 1.608 121.553 119.914 0.053 0.000 2.490 232 V HA -0.158 3.962 4.120 0.000 0.000 0.250 232 V C 2.459 178.645 176.094 0.153 0.000 1.061 232 V CA 1.177 63.539 62.300 0.105 0.000 1.064 232 V CB -0.268 31.617 31.823 0.104 0.000 0.670 232 V HN 0.049 nan 8.190 nan 0.000 0.461 233 V N 0.342 120.330 119.914 0.124 0.000 2.500 233 V HA -0.118 4.002 4.120 0.000 0.000 0.243 233 V C 2.683 178.835 176.094 0.095 0.000 1.039 233 V CA 2.013 64.393 62.300 0.134 0.000 1.053 233 V CB -0.381 31.528 31.823 0.143 0.000 0.695 233 V HN 0.767 nan 8.190 nan 0.000 0.463 234 T N -1.988 112.607 114.554 0.069 0.000 2.985 234 T HA -0.040 4.310 4.350 0.000 0.000 0.266 234 T C 1.100 175.835 174.700 0.058 0.000 1.076 234 T CA 1.434 63.567 62.100 0.054 0.000 1.135 234 T CB -0.206 68.683 68.868 0.036 0.000 0.890 234 T HN 0.371 nan 8.240 nan 0.000 0.480 235 N N 0.915 119.658 118.700 0.072 0.000 2.646 235 N HA 0.315 5.055 4.740 0.000 0.000 0.303 235 N C -0.219 175.358 175.510 0.112 0.000 1.921 235 N CA -0.330 52.767 53.050 0.077 0.000 0.872 235 N CB 0.392 38.916 38.487 0.062 0.000 1.327 235 N HN 0.272 nan 8.380 nan 0.000 0.492 236 N N -0.161 118.624 118.700 0.141 0.000 2.694 236 N HA 0.136 4.876 4.740 0.000 0.000 0.353 236 N C -0.643 175.015 175.510 0.247 0.000 0.626 236 N CA -0.105 53.077 53.050 0.220 0.000 1.589 236 N CB -0.112 38.524 38.487 0.248 0.000 1.286 236 N HN 0.190 nan 8.380 nan 0.000 1.715 237 I N 2.497 123.217 120.570 0.249 0.000 2.683 237 I HA 0.043 4.213 4.170 0.000 0.000 0.286 237 I C 0.491 176.604 176.117 -0.007 0.000 1.175 237 I CA 0.409 61.745 61.300 0.060 0.000 1.429 237 I CB 0.492 38.553 38.000 0.102 0.000 1.371 237 I HN 0.208 nan 8.210 nan 0.000 0.569 238 K N 7.244 127.583 120.400 -0.101 0.000 2.402 238 K HA 0.396 4.716 4.320 0.000 0.000 0.203 238 K C -0.736 175.840 176.600 -0.040 0.000 1.077 238 K CA 0.198 56.452 56.287 -0.054 0.000 1.051 238 K CB 0.618 33.079 32.500 -0.065 0.000 0.907 238 K HN 0.517 nan 8.250 nan 0.000 0.554 239 L N 1.260 122.473 121.223 -0.015 0.000 2.472 239 L HA 0.483 4.823 4.340 0.000 0.000 0.260 239 L C -0.988 176.019 176.870 0.228 0.000 0.963 239 L CA -0.780 54.110 54.840 0.083 0.000 0.829 239 L CB 2.288 44.392 42.059 0.075 0.000 1.348 239 L HN -0.230 nan 8.230 nan 0.000 0.408 240 L N 3.288 124.576 121.223 0.108 0.000 2.322 240 L HA 0.461 4.801 4.340 0.000 0.000 0.281 240 L C -0.492 176.295 176.870 -0.139 0.000 1.014 240 L CA -0.828 53.985 54.840 -0.046 0.000 0.815 240 L CB 2.039 44.042 42.059 -0.094 0.000 1.247 240 L HN 0.370 nan 8.230 nan 0.000 0.421 241 L N 4.147 125.051 121.223 -0.532 0.000 2.410 241 L HA 0.160 4.500 4.340 0.000 0.000 0.273 241 L C 0.499 177.169 176.870 -0.333 0.000 1.152 241 L CA 0.516 55.025 54.840 -0.553 0.000 0.855 241 L CB 0.320 41.734 42.059 -1.074 0.000 1.129 241 L HN 0.562 nan 8.230 nan 0.000 0.463 242 N N 3.731 122.307 118.700 -0.206 0.000 2.458 242 N HA -0.061 4.679 4.740 0.000 0.000 0.258 242 N C 0.862 176.270 175.510 -0.170 0.000 1.219 242 N CA 0.465 53.419 53.050 -0.159 0.000 0.902 242 N CB 0.911 39.330 38.487 -0.114 0.000 1.076 242 N HN 0.797 nan 8.380 nan 0.000 0.455 243 K N 2.936 123.245 120.400 -0.151 0.000 2.211 243 K HA -0.198 4.122 4.320 0.000 0.000 0.204 243 K C 1.101 177.634 176.600 -0.112 0.000 1.047 243 K CA 1.376 57.579 56.287 -0.140 0.000 0.935 243 K CB -0.055 32.373 32.500 -0.120 0.000 0.728 243 K HN 0.603 nan 8.250 nan 0.000 0.452 244 Q N 0.597 120.338 119.800 -0.098 0.000 2.364 244 Q HA -0.044 4.296 4.340 0.000 0.000 0.207 244 Q C 0.599 176.549 176.000 -0.082 0.000 0.970 244 Q CA 1.213 56.968 55.803 -0.080 0.000 0.888 244 Q CB -0.152 28.544 28.738 -0.070 0.000 0.951 244 Q HN 0.599 nan 8.270 nan 0.000 0.469 245 N N -0.557 118.081 118.700 -0.104 0.000 2.235 245 N HA 0.184 4.924 4.740 0.000 0.000 0.209 245 N C 0.701 176.145 175.510 -0.110 0.000 1.122 245 N CA -0.180 52.808 53.050 -0.104 0.000 0.845 245 N CB 0.595 39.006 38.487 -0.126 0.000 1.004 245 N HN 0.137 nan 8.380 nan 0.000 0.499 246 I N -0.118 120.384 120.570 -0.113 0.000 4.728 246 I HA 0.365 4.535 4.170 0.000 0.000 0.233 246 I C 0.652 176.727 176.117 -0.070 0.000 1.004 246 I CA -0.216 61.019 61.300 -0.108 0.000 1.677 246 I CB -0.030 37.883 38.000 -0.145 0.000 1.509 246 I HN -0.041 nan 8.210 nan 0.000 0.463 247 A N 0.000 122.778 122.820 -0.070 0.000 2.254 247 A HA 0.000 4.320 4.320 0.000 0.000 0.244 247 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 247 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486