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 2gxg_1_A DATA FIRST_RESID 6 DATA SEQUENCE ENRIQIMSTI AKIYRAMSRE LNRRLGELNL SYLDFLVLRA TSDGPKTMAY DATA SEQUENCE LANRYFVTQS AITASVDKLE EMGLVVRVRD REDRRKILIE ITEKGLETFN DATA SEQUENCE KGIEIYKKLA NEVTGDLSED EVILVLDKIS KILKRIEEIS 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.601 176.600 0.002 0.000 1.382 6 E CA 0.000 56.401 56.400 0.002 0.000 0.976 6 E CB 0.000 29.701 29.700 0.002 0.000 0.812 7 N N 1.273 119.974 118.700 0.002 0.000 2.244 7 N HA -0.046 4.694 4.740 0.000 0.000 0.183 7 N C 1.496 177.008 175.510 0.003 0.000 1.016 7 N CA 0.869 53.921 53.050 0.003 0.000 0.866 7 N CB -0.016 38.473 38.487 0.003 0.000 0.980 7 N HN 0.367 nan 8.380 nan 0.000 0.430 8 R N 0.615 121.117 120.500 0.002 0.000 2.073 8 R HA 0.103 4.444 4.340 0.000 0.000 0.229 8 R C 2.237 178.538 176.300 0.001 0.000 1.120 8 R CA 0.583 56.683 56.100 0.001 0.000 0.967 8 R CB -0.255 30.046 30.300 0.000 0.000 0.862 8 R HN 0.197 nan 8.270 nan 0.000 0.436 9 I N 0.858 121.428 120.570 0.001 0.000 2.394 9 I HA -0.271 3.899 4.170 0.000 0.000 0.251 9 I C 2.331 178.450 176.117 0.002 0.000 1.136 9 I CA 1.317 62.617 61.300 0.000 0.000 1.425 9 I CB 0.018 38.018 38.000 0.000 0.000 1.079 9 I HN 0.268 nan 8.210 nan 0.000 0.425 10 Q N 0.716 120.518 119.800 0.004 0.000 2.124 10 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 10 Q C 2.254 178.258 176.000 0.007 0.000 0.977 10 Q CA 1.699 57.506 55.803 0.006 0.000 0.850 10 Q CB -0.014 28.728 28.738 0.005 0.000 0.901 10 Q HN 0.594 nan 8.270 nan 0.000 0.429 11 I N 0.219 120.792 120.570 0.006 0.000 2.127 11 I HA -0.336 3.834 4.170 0.000 0.000 0.241 11 I C 2.187 178.308 176.117 0.008 0.000 1.075 11 I CA 0.983 62.287 61.300 0.007 0.000 1.334 11 I CB -0.220 37.783 38.000 0.006 0.000 1.040 11 I HN 0.335 nan 8.210 nan 0.000 0.405 12 M N 0.385 119.986 119.600 0.003 0.000 2.132 12 M HA -0.128 4.352 4.480 0.000 0.000 0.263 12 M C 2.640 178.942 176.300 0.004 0.000 1.065 12 M CA 1.943 57.242 55.300 -0.002 0.000 1.122 12 M CB -1.698 30.896 32.600 -0.009 0.000 1.365 12 M HN 0.357 nan 8.290 nan 0.000 0.411 13 S N -0.874 114.830 115.700 0.007 0.000 2.406 13 S HA -0.075 4.395 4.470 0.000 0.000 0.228 13 S C 1.935 176.548 174.600 0.022 0.000 1.020 13 S CA 1.560 59.767 58.200 0.013 0.000 0.965 13 S CB -0.995 62.211 63.200 0.011 0.000 0.798 13 S HN 0.440 nan 8.310 nan 0.000 0.488 14 T N 2.865 117.431 114.554 0.020 0.000 2.777 14 T HA 0.156 4.506 4.350 0.000 0.000 0.266 14 T C 1.707 176.430 174.700 0.039 0.000 1.040 14 T CA 1.256 63.371 62.100 0.026 0.000 1.141 14 T CB -0.484 68.396 68.868 0.020 0.000 0.868 14 T HN 0.356 nan 8.240 nan 0.000 0.444 15 I N 1.448 122.040 120.570 0.036 0.000 2.151 15 I HA -0.268 3.902 4.170 0.000 0.000 0.243 15 I C 2.902 179.068 176.117 0.081 0.000 1.080 15 I CA 1.361 62.692 61.300 0.051 0.000 1.339 15 I CB -0.463 37.554 38.000 0.029 0.000 1.039 15 I HN 0.215 nan 8.210 nan 0.000 0.409 16 A N 0.629 123.485 122.820 0.061 0.000 1.902 16 A HA -0.231 4.089 4.320 0.000 0.000 0.217 16 A C 2.292 179.952 177.584 0.127 0.000 1.181 16 A CA 1.719 53.810 52.037 0.089 0.000 0.623 16 A CB -0.447 18.579 19.000 0.044 0.000 0.818 16 A HN 0.337 nan 8.150 nan 0.000 0.443 17 K N -0.430 120.017 120.400 0.079 0.000 2.057 17 K HA -0.024 4.296 4.320 0.000 0.000 0.207 17 K C 1.761 178.396 176.600 0.058 0.000 1.049 17 K CA 1.464 57.787 56.287 0.061 0.000 0.931 17 K CB -0.348 32.173 32.500 0.036 0.000 0.714 17 K HN 0.528 nan 8.250 nan 0.000 0.440 18 I N 0.050 120.662 120.570 0.070 0.000 2.226 18 I HA -0.307 3.863 4.170 0.000 0.000 0.245 18 I C 2.359 178.519 176.117 0.072 0.000 1.100 18 I CA 1.236 62.571 61.300 0.060 0.000 1.374 18 I CB -0.266 37.777 38.000 0.071 0.000 1.057 18 I HN 0.158 nan 8.210 nan 0.000 0.413 19 Y N 1.961 122.280 120.300 0.032 0.000 2.181 19 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 19 Y C 2.699 178.624 175.900 0.041 0.000 1.146 19 Y CA 1.537 59.669 58.100 0.052 0.000 1.164 19 Y CB -0.253 38.245 38.460 0.063 0.000 0.982 19 Y HN -0.039 nan 8.280 nan 0.000 0.515 20 R N -0.038 120.457 120.500 -0.008 0.000 2.073 20 R HA -0.142 4.199 4.340 0.000 0.000 0.234 20 R C 2.513 178.715 176.300 -0.164 0.000 1.134 20 R CA 1.281 57.326 56.100 -0.091 0.000 0.952 20 R CB -0.708 29.622 30.300 0.051 0.000 0.850 20 R HN 0.461 nan 8.270 nan 0.000 0.433 21 A N 0.849 123.606 122.820 -0.106 0.000 1.929 21 A HA -0.099 4.221 4.320 0.000 0.000 0.216 21 A C 2.146 179.632 177.584 -0.163 0.000 1.176 21 A CA 0.987 52.961 52.037 -0.105 0.000 0.628 21 A CB -0.234 18.731 19.000 -0.058 0.000 0.816 21 A HN 0.101 nan 8.150 nan 0.000 0.444 22 M N 0.062 119.545 119.600 -0.194 0.000 2.117 22 M HA -0.097 4.383 4.480 0.000 0.000 0.262 22 M C 2.338 178.388 176.300 -0.416 0.000 1.065 22 M CA 1.604 56.752 55.300 -0.253 0.000 1.114 22 M CB -1.443 31.040 32.600 -0.195 0.000 1.361 22 M HN 0.426 nan 8.290 nan 0.000 0.408 23 S N -0.131 115.266 115.700 -0.504 0.000 2.359 23 S HA -0.168 4.302 4.470 0.000 0.000 0.224 23 S C 1.933 176.351 174.600 -0.303 0.000 1.035 23 S CA 1.454 59.356 58.200 -0.497 0.000 1.018 23 S CB -0.333 62.586 63.200 -0.469 0.000 0.876 23 S HN 0.432 nan 8.310 nan 0.000 0.448 24 R N 1.080 121.449 120.500 -0.219 0.000 2.073 24 R HA -0.145 4.195 4.340 0.000 0.000 0.234 24 R C 2.237 178.440 176.300 -0.163 0.000 1.134 24 R CA 1.777 57.791 56.100 -0.143 0.000 0.952 24 R CB -0.241 29.998 30.300 -0.102 0.000 0.850 24 R HN 0.260 nan 8.270 nan 0.000 0.433 25 E N 0.247 120.331 120.200 -0.192 0.000 2.107 25 E HA -0.132 4.218 4.350 0.000 0.000 0.191 25 E C 1.774 178.232 176.600 -0.237 0.000 0.982 25 E CA 0.723 57.016 56.400 -0.179 0.000 0.809 25 E CB -0.196 29.411 29.700 -0.155 0.000 0.756 25 E HN 0.286 nan 8.360 nan 0.000 0.459 26 L N 0.986 121.992 121.223 -0.361 0.000 2.056 26 L HA -0.102 4.238 4.340 0.000 0.000 0.207 26 L C 1.815 178.487 176.870 -0.329 0.000 1.078 26 L CA 1.571 56.125 54.840 -0.476 0.000 0.749 26 L CB -0.674 40.862 42.059 -0.871 0.000 0.901 26 L HN 0.184 nan 8.230 nan 0.000 0.433 27 N N -0.464 118.092 118.700 -0.240 0.000 2.104 27 N HA -0.240 4.500 4.740 0.000 0.000 0.190 27 N C 2.021 177.473 175.510 -0.097 0.000 1.024 27 N CA 1.365 54.350 53.050 -0.108 0.000 0.853 27 N CB -0.197 38.260 38.487 -0.049 0.000 1.008 27 N HN 0.388 nan 8.380 nan 0.000 0.424 28 R N 1.326 121.760 120.500 -0.111 0.000 2.062 28 R HA -0.008 4.332 4.340 0.000 0.000 0.231 28 R C 2.077 178.321 176.300 -0.094 0.000 1.136 28 R CA 1.156 57.203 56.100 -0.087 0.000 0.948 28 R CB 0.020 30.269 30.300 -0.085 0.000 0.845 28 R HN 0.161 nan 8.270 nan 0.000 0.430 29 R N 0.146 120.570 120.500 -0.128 0.000 2.115 29 R HA 0.006 4.346 4.340 0.000 0.000 0.226 29 R C 2.361 178.586 176.300 -0.125 0.000 1.100 29 R CA 0.974 57.000 56.100 -0.123 0.000 0.980 29 R CB -0.175 30.037 30.300 -0.146 0.000 0.875 29 R HN 0.276 nan 8.270 nan 0.000 0.445 30 L N -0.174 120.958 121.223 -0.152 0.000 2.291 30 L HA -0.017 4.323 4.340 0.000 0.000 0.214 30 L C 2.436 179.273 176.870 -0.055 0.000 1.120 30 L CA 0.900 55.666 54.840 -0.123 0.000 0.799 30 L CB -0.567 41.407 42.059 -0.141 0.000 0.925 30 L HN 0.332 nan 8.230 nan 0.000 0.446 31 G N -0.137 108.633 108.800 -0.049 0.000 2.462 31 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 31 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 31 G C 1.378 176.266 174.900 -0.019 0.000 1.121 31 G CA 0.461 45.546 45.100 -0.024 0.000 0.758 31 G HN 0.447 nan 8.290 nan 0.000 0.559 32 E N -0.184 119.998 120.200 -0.030 0.000 2.268 32 E HA 0.022 4.372 4.350 0.000 0.000 0.195 32 E C 1.793 178.386 176.600 -0.012 0.000 0.995 32 E CA 0.262 56.648 56.400 -0.023 0.000 0.836 32 E CB -0.077 29.604 29.700 -0.032 0.000 0.763 32 E HN 0.433 nan 8.360 nan 0.000 0.491 33 L N 0.804 122.022 121.223 -0.009 0.000 2.653 33 L HA 0.128 4.468 4.340 0.000 0.000 0.231 33 L C -0.019 176.867 176.870 0.027 0.000 1.153 33 L CA -0.195 54.652 54.840 0.011 0.000 0.933 33 L CB -0.167 41.904 42.059 0.020 0.000 1.175 33 L HN 0.085 nan 8.230 nan 0.000 0.473 34 N N 0.394 119.105 118.700 0.018 0.000 2.782 34 N HA -0.164 4.577 4.740 0.000 0.000 0.251 34 N C -0.403 175.130 175.510 0.038 0.000 1.101 34 N CA 0.821 53.886 53.050 0.024 0.000 0.764 34 N CB -1.372 37.130 38.487 0.025 0.000 1.122 34 N HN 0.330 nan 8.380 nan 0.000 0.561 35 L N 0.459 121.709 121.223 0.044 0.000 2.354 35 L HA 0.469 4.809 4.340 0.000 0.000 0.269 35 L C 0.984 177.892 176.870 0.064 0.000 1.005 35 L CA -0.722 54.161 54.840 0.072 0.000 0.819 35 L CB 1.939 44.071 42.059 0.121 0.000 1.311 35 L HN 0.124 nan 8.230 nan 0.000 0.423 36 S N 0.187 115.936 115.700 0.081 0.000 2.669 36 S HA 0.138 4.609 4.470 0.000 0.000 0.270 36 S C 0.863 175.570 174.600 0.179 0.000 1.225 36 S CA -0.353 57.904 58.200 0.096 0.000 0.991 36 S CB 0.815 64.064 63.200 0.081 0.000 0.987 36 S HN 0.579 nan 8.310 nan 0.000 0.552 37 Y N 1.046 121.356 120.300 0.017 0.000 2.165 37 Y HA -0.096 4.454 4.550 0.000 0.000 0.286 37 Y C 1.945 177.909 175.900 0.108 0.000 1.155 37 Y CA 1.672 59.799 58.100 0.045 0.000 1.164 37 Y CB -0.932 37.515 38.460 -0.022 0.000 0.978 37 Y HN 0.672 nan 8.280 nan 0.000 0.513 38 L N 0.775 122.018 121.223 0.033 0.000 2.042 38 L HA -0.211 4.129 4.340 0.000 0.000 0.210 38 L C 1.970 178.826 176.870 -0.023 0.000 1.076 38 L CA 2.388 57.184 54.840 -0.073 0.000 0.749 38 L CB -1.045 40.990 42.059 -0.040 0.000 0.893 38 L HN 0.134 nan 8.230 nan 0.000 0.432 39 D N -0.882 119.552 120.400 0.056 0.000 2.123 39 D HA -0.259 4.381 4.640 0.000 0.000 0.196 39 D C 2.046 178.400 176.300 0.091 0.000 0.992 39 D CA 1.634 55.669 54.000 0.060 0.000 0.833 39 D CB -0.425 40.428 40.800 0.089 0.000 0.954 39 D HN 0.425 nan 8.370 nan 0.000 0.455 40 F N 1.526 121.504 119.950 0.047 0.000 2.126 40 F HA -0.136 4.391 4.527 0.000 0.000 0.299 40 F C 2.150 177.984 175.800 0.057 0.000 1.096 40 F CA 1.042 59.107 58.000 0.108 0.000 1.255 40 F CB -0.332 38.766 39.000 0.163 0.000 0.997 40 F HN -0.118 nan 8.300 nan 0.000 0.479 41 L N -0.755 120.374 121.223 -0.158 0.000 2.083 41 L HA -0.221 4.119 4.340 0.000 0.000 0.209 41 L C 2.349 178.892 176.870 -0.545 0.000 1.083 41 L CA 0.976 55.527 54.840 -0.482 0.000 0.752 41 L CB -0.820 40.872 42.059 -0.613 0.000 0.899 41 L HN 0.028 nan 8.230 nan 0.000 0.433 42 V N 0.029 119.745 119.914 -0.330 0.000 2.358 42 V HA -0.266 3.854 4.120 0.000 0.000 0.246 42 V C 2.375 178.330 176.094 -0.231 0.000 1.047 42 V CA 1.472 63.637 62.300 -0.224 0.000 1.035 42 V CB -0.340 31.418 31.823 -0.109 0.000 0.658 42 V HN 0.345 nan 8.190 nan 0.000 0.452 43 L N -0.205 120.871 121.223 -0.246 0.000 2.046 43 L HA -0.179 4.161 4.340 0.000 0.000 0.208 43 L C 2.755 179.240 176.870 -0.642 0.000 1.077 43 L CA 1.706 56.364 54.840 -0.304 0.000 0.747 43 L CB -0.630 41.370 42.059 -0.097 0.000 0.896 43 L HN 0.281 nan 8.230 nan 0.000 0.432 44 R N 0.918 120.999 120.500 -0.699 0.000 2.081 44 R HA -0.140 4.200 4.340 0.000 0.000 0.235 44 R C 2.162 178.202 176.300 -0.433 0.000 1.131 44 R CA 1.823 57.492 56.100 -0.720 0.000 0.960 44 R CB -0.701 29.376 30.300 -0.372 0.000 0.856 44 R HN 0.305 nan 8.270 nan 0.000 0.436 45 A N -0.606 122.052 122.820 -0.269 0.000 1.898 45 A HA -0.133 4.187 4.320 0.000 0.000 0.216 45 A C 2.174 179.699 177.584 -0.098 0.000 1.181 45 A CA 2.045 54.069 52.037 -0.022 0.000 0.620 45 A CB -1.130 17.982 19.000 0.186 0.000 0.819 45 A HN 0.626 nan 8.150 nan 0.000 0.442 46 T N -1.840 112.610 114.554 -0.174 0.000 3.088 46 T HA -0.037 4.313 4.350 0.000 0.000 0.259 46 T C 1.814 176.382 174.700 -0.219 0.000 1.122 46 T CA 1.318 63.322 62.100 -0.161 0.000 1.095 46 T CB -0.542 68.252 68.868 -0.123 0.000 0.930 46 T HN 0.617 nan 8.240 nan 0.000 0.508 47 S N 2.634 118.110 115.700 -0.372 0.000 2.419 47 S HA -0.143 4.327 4.470 0.000 0.000 0.233 47 S C 1.435 175.916 174.600 -0.199 0.000 1.016 47 S CA 1.109 59.068 58.200 -0.402 0.000 0.974 47 S CB -0.564 62.116 63.200 -0.867 0.000 0.786 47 S HN 0.785 nan 8.310 nan 0.000 0.492 48 D N -0.042 120.263 120.400 -0.159 0.000 2.395 48 D HA 0.468 5.108 4.640 0.000 0.000 0.213 48 D C 0.673 176.924 176.300 -0.081 0.000 1.110 48 D CA 0.219 54.167 54.000 -0.086 0.000 0.835 48 D CB 0.177 40.943 40.800 -0.057 0.000 0.965 48 D HN 0.616 nan 8.370 nan 0.000 0.505 49 G N -0.181 108.561 108.800 -0.096 0.000 2.337 49 G HA2 0.271 4.232 3.960 0.000 0.000 0.310 49 G HA3 0.271 4.232 3.960 0.000 0.000 0.310 49 G C -3.308 171.531 174.900 -0.101 0.000 1.534 49 G CA -1.168 43.879 45.100 -0.089 0.000 0.982 49 G HN -0.087 nan 8.290 nan 0.000 0.672 50 P HA 0.376 nan 4.420 nan 0.000 0.271 50 P C -0.687 176.553 177.300 -0.101 0.000 1.218 50 P CA -0.083 62.970 63.100 -0.078 0.000 0.780 50 P CB 0.751 32.417 31.700 -0.058 0.000 0.901 51 K N 0.707 121.060 120.400 -0.078 0.000 2.375 51 K HA 0.427 4.747 4.320 0.000 0.000 0.249 51 K C -0.008 176.587 176.600 -0.008 0.000 0.942 51 K CA -0.562 55.674 56.287 -0.084 0.000 0.806 51 K CB 1.606 34.088 32.500 -0.030 0.000 1.227 51 K HN 0.454 nan 8.250 nan 0.000 0.430 52 T N -1.203 113.360 114.554 0.015 0.000 2.898 52 T HA 0.142 4.493 4.350 0.000 0.000 0.301 52 T C 1.671 176.428 174.700 0.096 0.000 1.049 52 T CA -0.558 61.572 62.100 0.049 0.000 1.095 52 T CB 0.458 69.355 68.868 0.048 0.000 0.976 52 T HN 0.332 nan 8.240 nan 0.000 0.539 53 M N 1.488 121.122 119.600 0.058 0.000 2.159 53 M HA -0.053 4.428 4.480 0.000 0.000 0.263 53 M C 2.753 179.083 176.300 0.050 0.000 1.063 53 M CA 1.928 57.259 55.300 0.051 0.000 1.110 53 M CB -1.980 30.635 32.600 0.025 0.000 1.374 53 M HN 0.946 nan 8.290 nan 0.000 0.411 54 A N -0.622 122.224 122.820 0.044 0.000 1.902 54 A HA -0.218 4.102 4.320 0.000 0.000 0.217 54 A C 2.139 179.731 177.584 0.014 0.000 1.181 54 A CA 1.420 53.467 52.037 0.016 0.000 0.623 54 A CB -1.159 17.848 19.000 0.010 0.000 0.818 54 A HN 0.531 nan 8.150 nan 0.000 0.443 55 Y N 0.689 120.967 120.300 -0.037 0.000 2.128 55 Y HA -0.211 4.340 4.550 0.000 0.000 0.284 55 Y C 1.932 177.821 175.900 -0.019 0.000 1.154 55 Y CA 2.011 60.084 58.100 -0.044 0.000 1.149 55 Y CB -0.340 38.103 38.460 -0.028 0.000 0.976 55 Y HN 0.220 nan 8.280 nan 0.000 0.505 56 L N -0.110 121.164 121.223 0.085 0.000 2.042 56 L HA -0.251 4.089 4.340 0.000 0.000 0.210 56 L C 2.815 179.688 176.870 0.005 0.000 1.076 56 L CA 1.287 56.185 54.840 0.097 0.000 0.749 56 L CB -1.045 41.102 42.059 0.146 0.000 0.893 56 L HN 0.376 nan 8.230 nan 0.000 0.432 57 A N -0.089 122.702 122.820 -0.048 0.000 1.898 57 A HA -0.172 4.149 4.320 0.000 0.000 0.216 57 A C 2.114 179.579 177.584 -0.198 0.000 1.181 57 A CA 1.610 53.603 52.037 -0.073 0.000 0.620 57 A CB -0.473 18.492 19.000 -0.058 0.000 0.819 57 A HN 0.418 nan 8.150 nan 0.000 0.442 58 N N -0.535 117.983 118.700 -0.304 0.000 2.106 58 N HA -0.137 4.603 4.740 0.000 0.000 0.188 58 N C 1.925 177.003 175.510 -0.719 0.000 1.029 58 N CA 1.493 54.252 53.050 -0.485 0.000 0.848 58 N CB -0.335 37.915 38.487 -0.395 0.000 1.007 58 N HN 0.427 nan 8.380 nan 0.000 0.423 59 R N 0.306 120.360 120.500 -0.743 0.000 2.092 59 R HA -0.043 4.297 4.340 0.000 0.000 0.231 59 R C 0.765 176.641 176.300 -0.706 0.000 1.119 59 R CA 1.379 56.935 56.100 -0.906 0.000 0.970 59 R CB -0.353 29.099 30.300 -1.414 0.000 0.864 59 R HN 0.308 nan 8.270 nan 0.000 0.440 60 Y N -1.356 118.867 120.300 -0.127 0.000 2.555 60 Y HA 0.279 4.829 4.550 0.000 0.000 0.259 60 Y C -0.560 175.473 175.900 0.221 0.000 1.179 60 Y CA -0.639 57.515 58.100 0.090 0.000 1.230 60 Y CB 0.076 38.523 38.460 -0.021 0.000 1.146 60 Y HN -0.144 nan 8.280 nan 0.000 0.526 61 F N -0.452 119.458 119.950 -0.066 0.000 2.983 61 F HA -0.189 4.338 4.527 -0.000 0.000 0.288 61 F C 0.031 175.818 175.800 -0.021 0.000 0.980 61 F CA -0.007 57.958 58.000 -0.057 0.000 0.965 61 F CB -1.974 36.982 39.000 -0.073 0.000 0.967 61 F HN -0.089 nan 8.300 nan 0.000 0.800 62 V N -3.147 116.816 119.914 0.080 0.000 3.141 62 V HA 0.932 5.052 4.120 0.000 0.000 0.312 62 V C 0.417 176.520 176.094 0.015 0.000 1.157 62 V CA -0.510 61.825 62.300 0.058 0.000 1.041 62 V CB 1.695 33.552 31.823 0.057 0.000 1.071 62 V HN 0.374 nan 8.190 nan 0.000 0.441 63 T N -1.374 113.190 114.554 0.017 0.000 2.860 63 T HA 0.192 4.542 4.350 0.000 0.000 0.299 63 T C 0.940 175.639 174.700 -0.002 0.000 1.045 63 T CA 0.733 62.835 62.100 0.003 0.000 1.071 63 T CB 1.078 69.951 68.868 0.009 0.000 0.985 63 T HN 0.979 nan 8.240 nan 0.000 0.537 64 Q N 0.791 120.586 119.800 -0.008 0.000 2.096 64 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 64 Q C 2.324 178.325 176.000 0.001 0.000 0.982 64 Q CA 2.018 57.818 55.803 -0.006 0.000 0.850 64 Q CB -0.431 28.302 28.738 -0.009 0.000 0.901 64 Q HN 0.832 nan 8.270 nan 0.000 0.422 65 S N 0.241 115.943 115.700 0.003 0.000 2.368 65 S HA -0.153 4.317 4.470 0.000 0.000 0.225 65 S C 1.922 176.527 174.600 0.008 0.000 1.030 65 S CA 1.008 59.211 58.200 0.006 0.000 0.999 65 S CB -0.313 62.891 63.200 0.007 0.000 0.844 65 S HN 0.580 nan 8.310 nan 0.000 0.459 66 A N 1.692 124.519 122.820 0.011 0.000 1.898 66 A HA -0.040 4.280 4.320 0.000 0.000 0.216 66 A C 1.994 179.585 177.584 0.010 0.000 1.181 66 A CA 1.051 53.096 52.037 0.013 0.000 0.620 66 A CB -0.552 18.459 19.000 0.018 0.000 0.819 66 A HN 0.394 nan 8.150 nan 0.000 0.442 67 I N 0.164 120.739 120.570 0.009 0.000 2.226 67 I HA -0.179 3.991 4.170 0.000 0.000 0.245 67 I C 2.531 178.653 176.117 0.008 0.000 1.100 67 I CA 1.988 63.292 61.300 0.008 0.000 1.374 67 I CB -1.882 36.125 38.000 0.012 0.000 1.057 67 I HN 0.245 nan 8.210 nan 0.000 0.413 68 T N 1.366 115.925 114.554 0.007 0.000 2.720 68 T HA -0.165 4.185 4.350 0.000 0.000 0.268 68 T C 2.013 176.717 174.700 0.007 0.000 1.037 68 T CA 1.720 63.824 62.100 0.007 0.000 1.144 68 T CB -0.283 68.588 68.868 0.006 0.000 0.864 68 T HN 0.469 nan 8.240 nan 0.000 0.444 69 A N 0.661 123.486 122.820 0.009 0.000 1.898 69 A HA -0.064 4.256 4.320 0.000 0.000 0.216 69 A C 2.561 180.151 177.584 0.011 0.000 1.181 69 A CA 2.069 54.112 52.037 0.010 0.000 0.620 69 A CB -0.943 18.064 19.000 0.012 0.000 0.819 69 A HN 0.458 nan 8.150 nan 0.000 0.442 70 S N -0.726 114.980 115.700 0.009 0.000 2.371 70 S HA -0.098 4.372 4.470 0.000 0.000 0.224 70 S C 1.904 176.508 174.600 0.007 0.000 1.029 70 S CA 1.462 59.667 58.200 0.009 0.000 0.978 70 S CB -0.436 62.765 63.200 0.002 0.000 0.833 70 S HN 0.272 nan 8.310 nan 0.000 0.466 71 V N 2.214 122.130 119.914 0.004 0.000 2.343 71 V HA -0.131 3.989 4.120 0.000 0.000 0.247 71 V C 2.254 178.352 176.094 0.006 0.000 1.051 71 V CA 2.117 64.419 62.300 0.003 0.000 1.036 71 V CB -0.764 31.061 31.823 0.004 0.000 0.654 71 V HN 0.449 nan 8.190 nan 0.000 0.451 72 D N -0.170 120.234 120.400 0.007 0.000 2.144 72 D HA -0.169 4.471 4.640 0.000 0.000 0.199 72 D C 2.160 178.465 176.300 0.010 0.000 0.984 72 D CA 1.369 55.373 54.000 0.008 0.000 0.834 72 D CB -0.179 40.626 40.800 0.008 0.000 0.955 72 D HN 0.444 nan 8.370 nan 0.000 0.465 73 K N 0.573 120.980 120.400 0.012 0.000 2.002 73 K HA -0.091 4.230 4.320 0.000 0.000 0.209 73 K C 2.242 178.853 176.600 0.018 0.000 1.048 73 K CA 0.788 57.084 56.287 0.016 0.000 0.930 73 K CB -0.213 32.298 32.500 0.019 0.000 0.714 73 K HN 0.092 nan 8.250 nan 0.000 0.438 74 L N 0.950 122.183 121.223 0.017 0.000 2.083 74 L HA -0.163 4.177 4.340 0.000 0.000 0.209 74 L C 2.697 179.575 176.870 0.015 0.000 1.083 74 L CA 1.408 56.260 54.840 0.019 0.000 0.752 74 L CB -0.445 41.622 42.059 0.014 0.000 0.899 74 L HN 0.433 nan 8.230 nan 0.000 0.433 75 E N 0.454 120.660 120.200 0.010 0.000 2.051 75 E HA -0.300 4.050 4.350 0.000 0.000 0.192 75 E C 2.045 178.651 176.600 0.010 0.000 0.991 75 E CA 1.489 57.893 56.400 0.008 0.000 0.799 75 E CB 0.116 29.819 29.700 0.006 0.000 0.748 75 E HN 0.331 nan 8.360 nan 0.000 0.449 76 E N 0.349 120.555 120.200 0.011 0.000 2.153 76 E HA -0.154 4.196 4.350 0.000 0.000 0.194 76 E C 1.854 178.463 176.600 0.014 0.000 0.988 76 E CA 1.388 57.795 56.400 0.012 0.000 0.811 76 E CB -0.111 29.596 29.700 0.011 0.000 0.746 76 E HN 0.340 nan 8.360 nan 0.000 0.466 77 M N -1.346 118.264 119.600 0.017 0.000 2.562 77 M HA 0.123 4.603 4.480 0.000 0.000 0.257 77 M C 1.260 177.573 176.300 0.021 0.000 1.099 77 M CA 0.927 56.239 55.300 0.021 0.000 1.099 77 M CB 0.309 32.926 32.600 0.028 0.000 1.427 77 M HN 0.327 nan 8.290 nan 0.000 0.489 78 G N 0.488 109.299 108.800 0.018 0.000 2.136 78 G HA2 -0.233 3.727 3.960 0.000 0.000 0.242 78 G HA3 -0.233 3.727 3.960 0.000 0.000 0.242 78 G C 0.564 175.476 174.900 0.020 0.000 0.989 78 G CA 0.007 45.117 45.100 0.017 0.000 0.682 78 G HN 0.466 nan 8.290 nan 0.000 0.522 79 L N -0.639 120.597 121.223 0.022 0.000 2.463 79 L HA 0.400 4.740 4.340 0.000 0.000 0.219 79 L C 1.219 178.096 176.870 0.012 0.000 1.088 79 L CA 0.956 55.812 54.840 0.026 0.000 0.849 79 L CB 0.313 42.395 42.059 0.039 0.000 1.012 79 L HN 0.479 nan 8.230 nan 0.000 0.468 80 V N -2.189 117.728 119.914 0.005 0.000 3.114 80 V HA 0.746 4.866 4.120 0.000 0.000 0.308 80 V C -0.550 175.542 176.094 -0.003 0.000 1.168 80 V CA -0.922 61.374 62.300 -0.006 0.000 1.015 80 V CB 2.006 33.820 31.823 -0.014 0.000 1.050 80 V HN -0.115 nan 8.190 nan 0.000 0.433 81 V N 0.480 120.390 119.914 -0.007 0.000 2.769 81 V HA 0.697 4.817 4.120 0.000 0.000 0.312 81 V C -0.154 175.936 176.094 -0.007 0.000 1.061 81 V CA -1.056 61.240 62.300 -0.005 0.000 0.931 81 V CB 1.843 33.664 31.823 -0.004 0.000 1.010 81 V HN 1.010 nan 8.190 nan 0.000 0.433 82 R N 2.273 122.770 120.500 -0.005 0.000 2.242 82 R HA 0.546 4.887 4.340 0.000 0.000 0.334 82 R C -0.313 175.983 176.300 -0.006 0.000 1.071 82 R CA -0.284 55.813 56.100 -0.005 0.000 0.922 82 R CB 1.375 31.674 30.300 -0.002 0.000 1.023 82 R HN 0.904 nan 8.270 nan 0.000 0.458 83 V N 1.192 121.100 119.914 -0.009 0.000 2.427 83 V HA 0.553 4.674 4.120 0.000 0.000 0.286 83 V C -0.035 176.054 176.094 -0.009 0.000 1.034 83 V CA -0.981 61.313 62.300 -0.010 0.000 0.893 83 V CB 1.579 33.394 31.823 -0.013 0.000 0.982 83 V HN 0.673 nan 8.190 nan 0.000 0.452 84 R N 2.563 123.058 120.500 -0.008 0.000 2.562 84 R HA 0.457 4.797 4.340 0.000 0.000 0.298 84 R C -0.766 175.530 176.300 -0.008 0.000 0.961 84 R CA -0.647 55.449 56.100 -0.007 0.000 0.881 84 R CB 1.932 32.229 30.300 -0.005 0.000 1.159 84 R HN 0.986 nan 8.270 nan 0.000 0.450 85 D N 0.782 121.177 120.400 -0.008 0.000 2.443 85 D HA -0.030 4.610 4.640 0.000 0.000 0.239 85 D C 0.690 176.985 176.300 -0.007 0.000 1.136 85 D CA -0.130 53.864 54.000 -0.009 0.000 0.879 85 D CB 0.974 41.769 40.800 -0.009 0.000 1.195 85 D HN 0.402 nan 8.370 nan 0.000 0.443 86 R N 2.160 122.656 120.500 -0.007 0.000 2.148 86 R HA 0.012 4.352 4.340 0.000 0.000 0.227 86 R C 1.398 177.695 176.300 -0.005 0.000 1.103 86 R CA 1.124 57.221 56.100 -0.006 0.000 0.983 86 R CB -0.259 30.038 30.300 -0.006 0.000 0.874 86 R HN 0.524 nan 8.270 nan 0.000 0.451 87 E N -0.177 120.019 120.200 -0.006 0.000 2.251 87 E HA 0.014 4.364 4.350 0.000 0.000 0.194 87 E C -0.272 176.326 176.600 -0.005 0.000 0.964 87 E CA 0.466 56.864 56.400 -0.005 0.000 0.868 87 E CB 0.430 30.127 29.700 -0.005 0.000 0.828 87 E HN 0.107 nan 8.360 nan 0.000 0.481 88 D N 0.014 120.410 120.400 -0.005 0.000 2.375 88 D HA 0.050 4.690 4.640 0.000 0.000 0.259 88 D C 0.495 176.792 176.300 -0.005 0.000 1.235 88 D CA -0.328 53.669 54.000 -0.005 0.000 0.924 88 D CB 0.540 41.337 40.800 -0.005 0.000 1.143 88 D HN 0.019 nan 8.370 nan 0.000 0.529 89 R N 2.727 123.225 120.500 -0.004 0.000 2.285 89 R HA 0.021 4.361 4.340 0.000 0.000 0.213 89 R C 1.012 177.309 176.300 -0.004 0.000 1.068 89 R CA 0.569 56.666 56.100 -0.004 0.000 1.004 89 R CB 0.025 30.323 30.300 -0.003 0.000 0.873 89 R HN 0.181 nan 8.270 nan 0.000 0.467 90 R N 1.135 121.633 120.500 -0.004 0.000 2.148 90 R HA -0.000 4.340 4.340 0.000 0.000 0.227 90 R C 0.271 176.568 176.300 -0.004 0.000 1.103 90 R CA 0.917 57.015 56.100 -0.003 0.000 0.983 90 R CB -0.120 30.178 30.300 -0.003 0.000 0.874 90 R HN 0.184 nan 8.270 nan 0.000 0.451 91 K N 1.620 122.017 120.400 -0.005 0.000 2.338 91 K HA 0.224 4.544 4.320 0.000 0.000 0.290 91 K C -0.520 176.076 176.600 -0.007 0.000 1.069 91 K CA 0.189 56.472 56.287 -0.006 0.000 0.941 91 K CB 0.683 33.178 32.500 -0.008 0.000 1.023 91 K HN -0.001 nan 8.250 nan 0.000 0.477 92 I N 4.472 125.039 120.570 -0.005 0.000 2.474 92 I HA 0.354 4.524 4.170 0.000 0.000 0.294 92 I C -0.526 175.587 176.117 -0.007 0.000 1.005 92 I CA -0.826 60.471 61.300 -0.005 0.000 1.113 92 I CB 1.365 39.364 38.000 -0.002 0.000 1.289 92 I HN 0.316 nan 8.210 nan 0.000 0.436 93 L N 5.828 127.045 121.223 -0.011 0.000 2.354 93 L HA 0.552 4.892 4.340 0.000 0.000 0.269 93 L C -0.829 176.032 176.870 -0.014 0.000 1.005 93 L CA -0.991 53.840 54.840 -0.016 0.000 0.819 93 L CB 2.176 44.219 42.059 -0.027 0.000 1.311 93 L HN 0.338 nan 8.230 nan 0.000 0.423 94 I N 2.122 122.683 120.570 -0.014 0.000 2.297 94 I HA 0.280 4.450 4.170 0.000 0.000 0.291 94 I C 0.065 176.165 176.117 -0.029 0.000 1.033 94 I CA -0.043 61.248 61.300 -0.015 0.000 1.253 94 I CB 0.979 38.975 38.000 -0.006 0.000 1.396 94 I HN 0.670 nan 8.210 nan 0.000 0.476 95 E N 6.471 126.654 120.200 -0.029 0.000 2.171 95 E HA 0.405 4.756 4.350 0.000 0.000 0.271 95 E C -0.777 175.801 176.600 -0.035 0.000 0.916 95 E CA -0.790 55.589 56.400 -0.036 0.000 0.774 95 E CB 2.298 31.981 29.700 -0.028 0.000 1.128 95 E HN 0.551 nan 8.360 nan 0.000 0.403 96 I N 3.783 124.324 120.570 -0.049 0.000 2.634 96 I HA 0.039 4.209 4.170 0.000 0.000 0.284 96 I C 0.548 176.653 176.117 -0.020 0.000 1.124 96 I CA 0.143 61.417 61.300 -0.044 0.000 1.417 96 I CB 0.861 38.815 38.000 -0.078 0.000 1.396 96 I HN 0.659 nan 8.210 nan 0.000 0.571 97 T N 1.940 116.492 114.554 -0.005 0.000 2.862 97 T HA 0.181 4.531 4.350 0.000 0.000 0.276 97 T C 0.931 175.642 174.700 0.018 0.000 0.974 97 T CA -0.458 61.646 62.100 0.006 0.000 0.966 97 T CB 1.350 70.225 68.868 0.011 0.000 1.072 97 T HN 0.767 nan 8.240 nan 0.000 0.538 98 E N 0.147 120.359 120.200 0.021 0.000 2.085 98 E HA -0.236 4.114 4.350 0.000 0.000 0.194 98 E C 1.892 178.517 176.600 0.042 0.000 0.994 98 E CA 1.291 57.709 56.400 0.030 0.000 0.801 98 E CB -0.091 29.623 29.700 0.024 0.000 0.743 98 E HN 0.605 nan 8.360 nan 0.000 0.453 99 K N 0.177 120.600 120.400 0.038 0.000 2.097 99 K HA -0.051 4.269 4.320 0.000 0.000 0.205 99 K C 1.917 178.555 176.600 0.063 0.000 1.050 99 K CA 1.490 57.804 56.287 0.045 0.000 0.938 99 K CB -0.789 31.732 32.500 0.036 0.000 0.718 99 K HN 0.228 nan 8.250 nan 0.000 0.442 100 G N 0.661 109.496 108.800 0.058 0.000 2.442 100 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 100 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 100 G C 1.492 176.467 174.900 0.124 0.000 1.141 100 G CA 0.990 46.134 45.100 0.073 0.000 0.763 100 G HN 0.299 nan 8.290 nan 0.000 0.554 101 L N -0.079 121.211 121.223 0.112 0.000 2.056 101 L HA -0.018 4.322 4.340 0.000 0.000 0.207 101 L C 2.770 179.760 176.870 0.201 0.000 1.078 101 L CA 1.390 56.339 54.840 0.181 0.000 0.749 101 L CB -0.315 41.817 42.059 0.122 0.000 0.901 101 L HN 0.334 nan 8.230 nan 0.000 0.433 102 E N -0.323 119.952 120.200 0.125 0.000 2.077 102 E HA -0.222 4.128 4.350 0.000 0.000 0.193 102 E C 1.942 178.603 176.600 0.102 0.000 0.989 102 E CA 1.871 58.327 56.400 0.094 0.000 0.800 102 E CB 0.099 29.837 29.700 0.064 0.000 0.746 102 E HN 0.391 nan 8.360 nan 0.000 0.452 103 T N 0.620 115.250 114.554 0.127 0.000 2.857 103 T HA -0.119 4.232 4.350 0.000 0.000 0.266 103 T C 1.334 176.157 174.700 0.205 0.000 1.048 103 T CA 1.021 63.201 62.100 0.134 0.000 1.139 103 T CB -0.400 68.545 68.868 0.128 0.000 0.874 103 T HN 0.258 nan 8.240 nan 0.000 0.455 104 F N 3.336 123.357 119.950 0.118 0.000 2.095 104 F HA -0.148 4.379 4.527 0.000 0.000 0.298 104 F C 1.959 177.887 175.800 0.214 0.000 1.104 104 F CA 1.199 59.299 58.000 0.166 0.000 1.232 104 F CB -0.610 38.420 39.000 0.050 0.000 0.987 104 F HN 0.047 nan 8.300 nan 0.000 0.475 105 N N 0.887 119.502 118.700 -0.142 0.000 2.166 105 N HA -0.156 4.584 4.740 0.000 0.000 0.186 105 N C 1.762 177.187 175.510 -0.141 0.000 1.019 105 N CA 1.429 54.333 53.050 -0.245 0.000 0.856 105 N CB -0.375 38.082 38.487 -0.051 0.000 0.993 105 N HN 0.435 nan 8.380 nan 0.000 0.426 106 K N 0.182 120.556 120.400 -0.042 0.000 2.097 106 K HA -0.031 4.289 4.320 0.000 0.000 0.206 106 K C 2.100 178.670 176.600 -0.049 0.000 1.049 106 K CA 1.163 57.432 56.287 -0.030 0.000 0.933 106 K CB -0.281 32.220 32.500 0.002 0.000 0.717 106 K HN 0.179 nan 8.250 nan 0.000 0.442 107 G N 1.711 110.507 108.800 -0.006 0.000 2.418 107 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 107 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 107 G C 1.444 176.249 174.900 -0.159 0.000 1.158 107 G CA 0.408 45.458 45.100 -0.083 0.000 0.771 107 G HN 0.061 nan 8.290 nan 0.000 0.545 108 I N 1.088 121.622 120.570 -0.060 0.000 2.226 108 I HA -0.085 4.085 4.170 0.000 0.000 0.245 108 I C 2.605 178.697 176.117 -0.041 0.000 1.100 108 I CA 1.099 62.378 61.300 -0.034 0.000 1.374 108 I CB -0.677 37.175 38.000 -0.247 0.000 1.057 108 I HN 0.177 nan 8.210 nan 0.000 0.413 109 E N 0.603 120.760 120.200 -0.072 0.000 2.106 109 E HA -0.134 4.216 4.350 0.000 0.000 0.192 109 E C 2.340 178.913 176.600 -0.044 0.000 0.984 109 E CA 0.906 57.276 56.400 -0.050 0.000 0.806 109 E CB -0.230 29.441 29.700 -0.048 0.000 0.750 109 E HN 0.493 nan 8.360 nan 0.000 0.458 110 I N 0.273 120.799 120.570 -0.073 0.000 2.179 110 I HA -0.297 3.873 4.170 0.000 0.000 0.242 110 I C 2.413 178.502 176.117 -0.047 0.000 1.088 110 I CA 1.034 62.280 61.300 -0.089 0.000 1.357 110 I CB -0.283 37.623 38.000 -0.158 0.000 1.051 110 I HN 0.069 nan 8.210 nan 0.000 0.409 111 Y N 2.046 122.212 120.300 -0.223 0.000 2.181 111 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 111 Y C 2.452 178.293 175.900 -0.100 0.000 1.146 111 Y CA 1.454 59.442 58.100 -0.188 0.000 1.164 111 Y CB -0.438 37.911 38.460 -0.186 0.000 0.982 111 Y HN 0.080 nan 8.280 nan 0.000 0.515 112 K N 0.029 120.460 120.400 0.052 0.000 2.057 112 K HA -0.213 4.107 4.320 0.000 0.000 0.207 112 K C 2.240 178.838 176.600 -0.004 0.000 1.049 112 K CA 1.721 57.997 56.287 -0.019 0.000 0.931 112 K CB -0.164 32.316 32.500 -0.033 0.000 0.714 112 K HN 0.225 nan 8.250 nan 0.000 0.440 113 K N 1.079 121.477 120.400 -0.002 0.000 2.057 113 K HA -0.150 4.170 4.320 0.000 0.000 0.206 113 K C 2.144 178.741 176.600 -0.005 0.000 1.050 113 K CA 0.911 57.191 56.287 -0.011 0.000 0.935 113 K CB -0.060 32.426 32.500 -0.022 0.000 0.715 113 K HN -0.007 nan 8.250 nan 0.000 0.439 114 L N 1.279 122.506 121.223 0.008 0.000 2.056 114 L HA -0.007 4.334 4.340 0.000 0.000 0.207 114 L C 2.288 179.176 176.870 0.029 0.000 1.078 114 L CA 2.029 56.872 54.840 0.005 0.000 0.749 114 L CB -0.810 41.242 42.059 -0.012 0.000 0.901 114 L HN 0.259 nan 8.230 nan 0.000 0.433 115 A N -0.312 122.545 122.820 0.062 0.000 1.908 115 A HA -0.228 4.092 4.320 0.000 0.000 0.218 115 A C 2.064 179.651 177.584 0.006 0.000 1.181 115 A CA 1.888 53.947 52.037 0.036 0.000 0.627 115 A CB -0.805 18.188 19.000 -0.013 0.000 0.818 115 A HN 0.602 nan 8.150 nan 0.000 0.445 116 N N 0.081 118.779 118.700 -0.003 0.000 2.120 116 N HA -0.135 4.605 4.740 0.000 0.000 0.188 116 N C 1.624 177.131 175.510 -0.006 0.000 1.024 116 N CA 1.589 54.635 53.050 -0.007 0.000 0.852 116 N CB -0.465 38.015 38.487 -0.011 0.000 1.003 116 N HN 0.687 nan 8.380 nan 0.000 0.424 117 E N 0.182 120.378 120.200 -0.006 0.000 2.038 117 E HA -0.148 4.203 4.350 0.000 0.000 0.195 117 E C 1.984 178.580 176.600 -0.006 0.000 1.000 117 E CA 1.703 58.097 56.400 -0.009 0.000 0.803 117 E CB -0.077 29.614 29.700 -0.015 0.000 0.750 117 E HN 0.350 nan 8.360 nan 0.000 0.448 118 V N -0.519 119.394 119.914 -0.002 0.000 2.719 118 V HA -0.057 4.063 4.120 0.000 0.000 0.252 118 V C 2.084 178.180 176.094 0.004 0.000 1.065 118 V CA 1.640 63.940 62.300 0.000 0.000 1.086 118 V CB -0.659 31.166 31.823 0.004 0.000 0.700 118 V HN 0.292 nan 8.190 nan 0.000 0.467 119 T N -2.769 111.787 114.554 0.004 0.000 3.188 119 T HA 0.313 4.663 4.350 0.000 0.000 0.250 119 T C 1.656 176.356 174.700 0.000 0.000 1.077 119 T CA 0.541 62.644 62.100 0.004 0.000 0.967 119 T CB 0.099 68.969 68.868 0.003 0.000 1.006 119 T HN 0.548 nan 8.240 nan 0.000 0.552 120 G N 1.515 110.314 108.800 -0.002 0.000 2.471 120 G HA2 -0.095 3.865 3.960 0.000 0.000 0.219 120 G HA3 -0.095 3.865 3.960 0.000 0.000 0.219 120 G C 1.206 176.104 174.900 -0.002 0.000 1.125 120 G CA 0.417 45.515 45.100 -0.003 0.000 0.775 120 G HN 0.501 nan 8.290 nan 0.000 0.548 121 D N 0.208 120.607 120.400 -0.001 0.000 2.348 121 D HA 0.017 4.657 4.640 0.000 0.000 0.216 121 D C 0.914 177.214 176.300 0.000 0.000 0.970 121 D CA 0.369 54.369 54.000 -0.001 0.000 0.889 121 D CB 0.316 41.116 40.800 -0.000 0.000 0.912 121 D HN 0.275 nan 8.370 nan 0.000 0.524 122 L N 1.264 122.487 121.223 0.001 0.000 2.295 122 L HA 0.184 4.525 4.340 0.000 0.000 0.285 122 L C 0.973 177.843 176.870 0.000 0.000 1.035 122 L CA -0.711 54.130 54.840 0.001 0.000 0.806 122 L CB 1.675 43.736 42.059 0.003 0.000 1.214 122 L HN -0.143 nan 8.230 nan 0.000 0.426 123 S N 1.218 116.918 115.700 0.000 0.000 2.589 123 S HA 0.089 4.559 4.470 0.000 0.000 0.265 123 S C 0.946 175.546 174.600 -0.000 0.000 1.342 123 S CA -0.571 57.629 58.200 -0.000 0.000 1.005 123 S CB 1.082 64.283 63.200 0.000 0.000 0.909 123 S HN 0.616 nan 8.310 nan 0.000 0.555 124 E N 1.044 121.243 120.200 -0.001 0.000 2.160 124 E HA -0.155 4.195 4.350 0.000 0.000 0.195 124 E C 1.387 177.987 176.600 0.001 0.000 0.991 124 E CA 1.384 57.783 56.400 -0.001 0.000 0.810 124 E CB -0.456 29.244 29.700 -0.001 0.000 0.742 124 E HN 0.702 nan 8.360 nan 0.000 0.466 125 D N 0.665 121.065 120.400 0.001 0.000 2.117 125 D HA -0.113 4.527 4.640 0.000 0.000 0.198 125 D C 1.838 178.140 176.300 0.003 0.000 0.982 125 D CA 0.803 54.804 54.000 0.002 0.000 0.828 125 D CB -0.136 40.666 40.800 0.002 0.000 0.967 125 D HN 0.334 nan 8.370 nan 0.000 0.464 126 E N 0.241 120.443 120.200 0.002 0.000 2.106 126 E HA -0.095 4.255 4.350 0.000 0.000 0.192 126 E C 2.274 178.876 176.600 0.004 0.000 0.984 126 E CA 0.373 56.775 56.400 0.003 0.000 0.806 126 E CB 0.121 29.823 29.700 0.003 0.000 0.750 126 E HN 0.028 nan 8.360 nan 0.000 0.458 127 V N 1.479 121.395 119.914 0.003 0.000 2.332 127 V HA -0.281 3.839 4.120 0.000 0.000 0.248 127 V C 2.200 178.296 176.094 0.004 0.000 1.055 127 V CA 1.617 63.919 62.300 0.003 0.000 1.038 127 V CB -0.315 31.508 31.823 0.001 0.000 0.651 127 V HN 0.285 nan 8.190 nan 0.000 0.450 128 I N -0.923 119.649 120.570 0.004 0.000 2.315 128 I HA -0.231 3.939 4.170 0.000 0.000 0.248 128 I C 2.263 178.383 176.117 0.006 0.000 1.117 128 I CA 1.351 62.654 61.300 0.005 0.000 1.404 128 I CB -0.185 37.817 38.000 0.004 0.000 1.071 128 I HN 0.266 nan 8.210 nan 0.000 0.419 129 L N -0.262 120.964 121.223 0.006 0.000 2.046 129 L HA -0.218 4.122 4.340 0.000 0.000 0.208 129 L C 2.539 179.414 176.870 0.008 0.000 1.077 129 L CA 1.121 55.965 54.840 0.006 0.000 0.747 129 L CB -0.529 41.533 42.059 0.005 0.000 0.896 129 L HN 0.068 nan 8.230 nan 0.000 0.432 130 V N -0.280 119.639 119.914 0.008 0.000 2.307 130 V HA -0.286 3.834 4.120 0.000 0.000 0.245 130 V C 2.347 178.449 176.094 0.012 0.000 1.045 130 V CA 1.670 63.976 62.300 0.011 0.000 1.024 130 V CB -0.389 31.441 31.823 0.012 0.000 0.651 130 V HN 0.322 nan 8.190 nan 0.000 0.449 131 L N 0.546 121.776 121.223 0.012 0.000 2.042 131 L HA -0.201 4.139 4.340 0.000 0.000 0.210 131 L C 2.062 178.941 176.870 0.014 0.000 1.076 131 L CA 2.169 57.017 54.840 0.014 0.000 0.749 131 L CB -0.925 41.142 42.059 0.012 0.000 0.893 131 L HN 0.330 nan 8.230 nan 0.000 0.432 132 D N -0.510 119.897 120.400 0.011 0.000 2.144 132 D HA -0.156 4.484 4.640 0.000 0.000 0.200 132 D C 2.165 178.471 176.300 0.011 0.000 0.978 132 D CA 1.197 55.204 54.000 0.011 0.000 0.833 132 D CB -0.005 40.801 40.800 0.009 0.000 0.961 132 D HN 0.411 nan 8.370 nan 0.000 0.470 133 K N 0.463 120.869 120.400 0.010 0.000 2.031 133 K HA 0.007 4.327 4.320 0.000 0.000 0.205 133 K C 2.310 178.916 176.600 0.010 0.000 1.049 133 K CA 0.678 56.971 56.287 0.009 0.000 0.939 133 K CB -0.124 32.380 32.500 0.008 0.000 0.717 133 K HN 0.249 nan 8.250 nan 0.000 0.438 134 I N -1.422 119.156 120.570 0.012 0.000 2.614 134 I HA -0.137 4.034 4.170 0.000 0.000 0.258 134 I C 1.610 177.736 176.117 0.014 0.000 1.189 134 I CA 1.122 62.430 61.300 0.013 0.000 1.462 134 I CB -0.140 37.870 38.000 0.018 0.000 1.092 134 I HN -0.112 nan 8.210 nan 0.000 0.442 135 S N 1.591 117.300 115.700 0.016 0.000 2.399 135 S HA -0.117 4.353 4.470 0.000 0.000 0.231 135 S C 1.904 176.511 174.600 0.012 0.000 1.022 135 S CA 1.468 59.678 58.200 0.016 0.000 0.983 135 S CB -0.234 62.977 63.200 0.018 0.000 0.803 135 S HN 0.561 nan 8.310 nan 0.000 0.480 136 K N 0.816 121.222 120.400 0.010 0.000 2.103 136 K HA 0.099 4.419 4.320 0.000 0.000 0.204 136 K C 1.909 178.512 176.600 0.005 0.000 1.052 136 K CA 0.901 57.192 56.287 0.007 0.000 0.945 136 K CB -0.262 32.242 32.500 0.006 0.000 0.722 136 K HN 0.336 nan 8.250 nan 0.000 0.443 137 I N 1.034 121.606 120.570 0.003 0.000 2.179 137 I HA -0.280 3.890 4.170 0.000 0.000 0.242 137 I C 2.335 178.449 176.117 -0.005 0.000 1.088 137 I CA 0.725 62.025 61.300 -0.001 0.000 1.357 137 I CB -0.261 37.738 38.000 -0.002 0.000 1.051 137 I HN 0.103 nan 8.210 nan 0.000 0.409 138 L N 1.339 122.561 121.223 -0.001 0.000 2.012 138 L HA -0.258 4.082 4.340 0.000 0.000 0.210 138 L C 2.487 179.358 176.870 0.001 0.000 1.073 138 L CA 1.971 56.809 54.840 -0.003 0.000 0.748 138 L CB -0.779 41.284 42.059 0.007 0.000 0.891 138 L HN 0.121 nan 8.230 nan 0.000 0.431 139 K N -1.305 119.099 120.400 0.006 0.000 2.063 139 K HA -0.200 4.120 4.320 0.000 0.000 0.208 139 K C 2.220 178.824 176.600 0.006 0.000 1.048 139 K CA 1.167 57.459 56.287 0.009 0.000 0.928 139 K CB -0.005 32.501 32.500 0.009 0.000 0.713 139 K HN 0.196 nan 8.250 nan 0.000 0.442 140 R N 0.641 121.143 120.500 0.003 0.000 2.062 140 R HA -0.082 4.258 4.340 0.000 0.000 0.229 140 R C 2.278 178.578 176.300 0.000 0.000 1.128 140 R CA 0.853 56.954 56.100 0.002 0.000 0.960 140 R CB -0.948 29.352 30.300 -0.000 0.000 0.855 140 R HN 0.291 nan 8.270 nan 0.000 0.432 141 I N 1.927 122.494 120.570 -0.006 0.000 2.394 141 I HA -0.177 3.993 4.170 0.000 0.000 0.251 141 I C 1.694 177.814 176.117 0.005 0.000 1.136 141 I CA 1.485 62.779 61.300 -0.010 0.000 1.425 141 I CB -0.213 37.767 38.000 -0.034 0.000 1.079 141 I HN 0.175 nan 8.210 nan 0.000 0.425 142 E N -0.024 120.184 120.200 0.013 0.000 2.150 142 E HA -0.214 4.136 4.350 0.000 0.000 0.193 142 E C 2.006 178.623 176.600 0.029 0.000 0.985 142 E CA 1.087 57.509 56.400 0.037 0.000 0.814 142 E CB -0.062 29.659 29.700 0.034 0.000 0.752 142 E HN 0.610 nan 8.360 nan 0.000 0.466 143 E N 0.591 120.801 120.200 0.017 0.000 2.051 143 E HA -0.179 4.171 4.350 0.000 0.000 0.192 143 E C 2.108 178.716 176.600 0.012 0.000 0.991 143 E CA 0.904 57.311 56.400 0.012 0.000 0.799 143 E CB -0.037 29.668 29.700 0.008 0.000 0.748 143 E HN 0.244 nan 8.360 nan 0.000 0.449 144 I N 0.974 121.551 120.570 0.012 0.000 2.252 144 I HA -0.171 3.999 4.170 0.000 0.000 0.245 144 I C 1.406 177.534 176.117 0.019 0.000 1.102 144 I CA 0.121 61.427 61.300 0.011 0.000 1.385 144 I CB -0.194 37.809 38.000 0.006 0.000 1.064 144 I HN -0.068 nan 8.210 nan 0.000 0.414 145 S N 0.000 115.720 115.700 0.034 0.000 2.498 145 S HA 0.000 4.470 4.470 0.000 0.000 0.327 145 S CA 0.000 58.237 58.200 0.062 0.000 1.107 145 S CB 0.000 63.275 63.200 0.124 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517