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 3nrg_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXPTETFFNL PEEKRSRLID VLLDEFAQND YDSVSINRIT ERAGIAKGSF DATA SEQUENCE YQYFADKKDC YLYLIQLGIE QKTAFLRQTP PASTTDXFAY LRWLLDVGIQ DATA SEQUENCE FQFHNPRLAQ IAYKALYDDV PLPAETXQVI RHGSFAYFKQ LVEQGIADGS DATA SEQUENCE LVPDLDADTA AFVLNVVFTE LGNHLIERFA VNPAELLREG GIVLLQPAXR DATA SEQUENCE RVIEQVIDIL ERGXRRR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.972 174.900 0.120 0.000 0.946 0 G CA 0.000 45.160 45.100 0.100 0.000 0.502 3 T N -1.881 112.427 114.554 -0.411 0.000 2.856 3 T HA 0.164 4.514 4.350 0.001 0.000 0.306 3 T C 0.991 175.638 174.700 -0.089 0.000 1.062 3 T CA 0.077 62.068 62.100 -0.182 0.000 1.083 3 T CB 1.004 69.757 68.868 -0.191 0.000 0.984 3 T HN 0.388 nan 8.240 nan 0.000 0.542 4 E N 0.466 120.707 120.200 0.068 0.000 2.268 4 E HA 0.000 4.351 4.350 0.001 0.000 0.195 4 E C 2.218 178.869 176.600 0.086 0.000 0.995 4 E CA 1.124 57.626 56.400 0.171 0.000 0.836 4 E CB -0.686 29.088 29.700 0.124 0.000 0.763 4 E HN 0.844 nan 8.360 nan 0.000 0.491 5 T N 0.031 114.591 114.554 0.010 0.000 2.746 5 T HA -0.142 4.208 4.350 0.001 0.000 0.267 5 T C 1.509 176.261 174.700 0.086 0.000 1.039 5 T CA 1.132 63.241 62.100 0.015 0.000 1.142 5 T CB -0.419 68.407 68.868 -0.071 0.000 0.866 5 T HN 0.251 nan 8.240 nan 0.000 0.444 6 F N 1.399 121.264 119.950 -0.141 0.000 2.102 6 F HA -0.009 4.518 4.527 -0.001 0.000 0.298 6 F C 1.590 177.210 175.800 -0.301 0.000 1.105 6 F CA 1.008 58.832 58.000 -0.294 0.000 1.239 6 F CB -0.466 38.043 39.000 -0.817 0.000 0.991 6 F HN 0.064 nan 8.300 nan 0.000 0.474 7 F N 0.546 120.406 119.950 -0.150 0.000 2.325 7 F HA -0.068 4.461 4.527 0.003 0.000 0.299 7 F C 2.068 177.767 175.800 -0.169 0.000 1.090 7 F CA 0.935 58.812 58.000 -0.204 0.000 1.392 7 F CB -1.060 37.915 39.000 -0.042 0.000 1.053 7 F HN 0.039 nan 8.300 nan 0.000 0.521 8 N N 0.579 119.310 118.700 0.052 0.000 2.383 8 N HA 0.073 4.814 4.740 0.001 0.000 0.192 8 N C 0.367 175.861 175.510 -0.027 0.000 1.141 8 N CA 0.135 53.197 53.050 0.019 0.000 0.851 8 N CB 0.199 38.707 38.487 0.035 0.000 0.976 8 N HN 0.223 nan 8.380 nan 0.000 0.465 9 L N 2.491 123.657 121.223 -0.096 0.000 2.461 9 L HA 0.145 4.486 4.340 0.001 0.000 0.272 9 L C -1.650 175.162 176.870 -0.098 0.000 1.197 9 L CA -1.311 53.464 54.840 -0.109 0.000 0.836 9 L CB 0.103 42.023 42.059 -0.232 0.000 1.105 9 L HN -0.078 nan 8.230 nan 0.000 0.477 10 P HA -0.030 nan 4.420 nan 0.000 0.268 10 P C 0.254 177.513 177.300 -0.068 0.000 1.205 10 P CA -0.173 62.897 63.100 -0.050 0.000 0.771 10 P CB 0.815 32.497 31.700 -0.030 0.000 0.858 11 E N 2.283 122.452 120.200 -0.053 0.000 2.114 11 E HA -0.260 4.091 4.350 0.001 0.000 0.199 11 E C 1.558 178.133 176.600 -0.042 0.000 1.008 11 E CA 1.691 58.062 56.400 -0.049 0.000 0.810 11 E CB -0.097 29.588 29.700 -0.025 0.000 0.739 11 E HN 0.662 nan 8.360 nan 0.000 0.456 12 E N 0.267 120.449 120.200 -0.030 0.000 2.077 12 E HA -0.175 4.176 4.350 0.001 0.000 0.193 12 E C 2.117 178.700 176.600 -0.028 0.000 0.989 12 E CA 1.431 57.819 56.400 -0.020 0.000 0.800 12 E CB 0.156 29.849 29.700 -0.012 0.000 0.746 12 E HN -0.062 nan 8.360 nan 0.000 0.452 13 K N 0.219 120.592 120.400 -0.045 0.000 2.062 13 K HA -0.066 4.255 4.320 0.001 0.000 0.205 13 K C 2.230 178.771 176.600 -0.099 0.000 1.051 13 K CA 1.337 57.589 56.287 -0.059 0.000 0.941 13 K CB -0.462 32.003 32.500 -0.058 0.000 0.719 13 K HN 0.294 nan 8.250 nan 0.000 0.440 14 R N 0.463 120.874 120.500 -0.147 0.000 2.075 14 R HA -0.068 4.273 4.340 0.001 0.000 0.232 14 R C 2.400 178.663 176.300 -0.061 0.000 1.126 14 R CA 1.973 57.944 56.100 -0.215 0.000 0.963 14 R CB -0.346 29.745 30.300 -0.349 0.000 0.858 14 R HN 0.241 nan 8.270 nan 0.000 0.435 15 S N 0.218 115.903 115.700 -0.025 0.000 2.382 15 S HA -0.124 4.347 4.470 0.001 0.000 0.228 15 S C 1.787 176.411 174.600 0.041 0.000 1.027 15 S CA 1.254 59.471 58.200 0.027 0.000 0.991 15 S CB -0.222 62.989 63.200 0.019 0.000 0.823 15 S HN 0.363 nan 8.310 nan 0.000 0.469 16 R N 0.496 121.007 120.500 0.019 0.000 2.092 16 R HA -0.014 4.327 4.340 0.001 0.000 0.231 16 R C 2.234 178.564 176.300 0.049 0.000 1.119 16 R CA 0.943 57.060 56.100 0.028 0.000 0.970 16 R CB -0.318 29.989 30.300 0.013 0.000 0.864 16 R HN 0.318 nan 8.270 nan 0.000 0.440 17 L N 0.703 121.954 121.223 0.047 0.000 2.027 17 L HA -0.042 4.299 4.340 0.001 0.000 0.206 17 L C 1.889 178.859 176.870 0.168 0.000 1.074 17 L CA 1.619 56.513 54.840 0.090 0.000 0.745 17 L CB -0.294 41.789 42.059 0.040 0.000 0.898 17 L HN 0.213 nan 8.230 nan 0.000 0.433 18 I N -0.139 120.552 120.570 0.202 0.000 2.208 18 I HA -0.300 3.871 4.170 0.001 0.000 0.245 18 I C 2.212 178.428 176.117 0.165 0.000 1.097 18 I CA 1.673 63.119 61.300 0.244 0.000 1.363 18 I CB -0.517 37.652 38.000 0.282 0.000 1.051 18 I HN 0.379 nan 8.210 nan 0.000 0.413 19 D N 0.727 121.198 120.400 0.118 0.000 2.123 19 D HA -0.152 4.488 4.640 0.001 0.000 0.196 19 D C 2.123 178.477 176.300 0.090 0.000 0.992 19 D CA 1.285 55.337 54.000 0.087 0.000 0.833 19 D CB 0.056 40.893 40.800 0.061 0.000 0.954 19 D HN 0.102 nan 8.370 nan 0.000 0.455 20 V N 0.364 120.337 119.914 0.097 0.000 2.358 20 V HA -0.177 3.944 4.120 0.001 0.000 0.246 20 V C 2.680 178.849 176.094 0.124 0.000 1.047 20 V CA 1.184 63.538 62.300 0.091 0.000 1.035 20 V CB -0.467 31.407 31.823 0.085 0.000 0.658 20 V HN 0.291 nan 8.190 nan 0.000 0.452 21 L N -0.802 120.529 121.223 0.180 0.000 2.083 21 L HA -0.179 4.162 4.340 0.001 0.000 0.209 21 L C 2.407 179.455 176.870 0.296 0.000 1.083 21 L CA 1.410 56.412 54.840 0.269 0.000 0.752 21 L CB -0.524 41.687 42.059 0.253 0.000 0.899 21 L HN 0.297 nan 8.230 nan 0.000 0.433 22 L N -0.592 120.744 121.223 0.190 0.000 2.017 22 L HA -0.234 4.107 4.340 0.001 0.000 0.208 22 L C 2.344 179.302 176.870 0.146 0.000 1.073 22 L CA 1.207 56.139 54.840 0.154 0.000 0.745 22 L CB -0.598 41.519 42.059 0.096 0.000 0.894 22 L HN 0.296 nan 8.230 nan 0.000 0.432 23 D N -0.287 120.177 120.400 0.106 0.000 2.104 23 D HA -0.228 4.413 4.640 0.001 0.000 0.194 23 D C 2.042 178.377 176.300 0.060 0.000 0.994 23 D CA 1.335 55.376 54.000 0.069 0.000 0.830 23 D CB 0.016 40.842 40.800 0.043 0.000 0.959 23 D HN 0.237 nan 8.370 nan 0.000 0.452 24 E N -0.077 120.151 120.200 0.048 0.000 2.051 24 E HA -0.142 4.209 4.350 0.001 0.000 0.192 24 E C 1.884 178.423 176.600 -0.101 0.000 0.991 24 E CA 1.011 57.373 56.400 -0.063 0.000 0.799 24 E CB -0.405 29.211 29.700 -0.140 0.000 0.748 24 E HN 0.231 nan 8.360 nan 0.000 0.449 25 F N -0.400 119.576 119.950 0.044 0.000 2.456 25 F HA 0.151 4.679 4.527 0.002 0.000 0.298 25 F C 2.112 177.979 175.800 0.111 0.000 1.104 25 F CA 0.828 58.886 58.000 0.096 0.000 1.435 25 F CB -0.100 38.992 39.000 0.153 0.000 1.078 25 F HN 0.143 nan 8.300 nan 0.000 0.546 26 A N -0.753 122.201 122.820 0.225 0.000 1.943 26 A HA -0.064 4.256 4.320 0.001 0.000 0.213 26 A C 1.984 179.635 177.584 0.111 0.000 1.181 26 A CA 0.659 52.795 52.037 0.165 0.000 0.653 26 A CB -0.354 18.719 19.000 0.122 0.000 0.833 26 A HN 0.352 nan 8.150 nan 0.000 0.451 27 Q N -0.039 119.800 119.800 0.066 0.000 2.389 27 Q HA 0.097 4.438 4.340 0.001 0.000 0.204 27 Q C -0.417 175.592 176.000 0.014 0.000 0.944 27 Q CA 0.342 56.164 55.803 0.031 0.000 0.908 27 Q CB 0.206 28.948 28.738 0.008 0.000 1.002 27 Q HN 0.556 nan 8.270 nan 0.000 0.493 28 N N 0.526 119.227 118.700 0.001 0.000 2.262 28 N HA 0.191 4.932 4.740 0.001 0.000 0.295 28 N C -1.392 174.120 175.510 0.003 0.000 1.161 28 N CA -0.493 52.537 53.050 -0.032 0.000 0.767 28 N CB 1.700 40.118 38.487 -0.116 0.000 1.499 28 N HN -0.046 nan 8.380 nan 0.000 0.476 29 D N 0.548 120.951 120.400 0.005 0.000 2.362 29 D HA -0.022 4.619 4.640 0.001 0.000 0.242 29 D C 1.032 177.340 176.300 0.014 0.000 1.132 29 D CA -0.009 54.021 54.000 0.049 0.000 0.907 29 D CB 1.228 42.054 40.800 0.043 0.000 1.195 29 D HN 0.535 nan 8.370 nan 0.000 0.429 30 Y N 1.535 121.809 120.300 -0.042 0.000 2.102 30 Y HA -0.316 4.234 4.550 0.001 0.000 0.280 30 Y C 1.601 177.440 175.900 -0.103 0.000 1.178 30 Y CA 2.111 60.158 58.100 -0.088 0.000 1.146 30 Y CB 0.048 38.390 38.460 -0.196 0.000 0.968 30 Y HN 0.376 nan 8.280 nan 0.000 0.504 31 D N -1.528 118.874 120.400 0.004 0.000 2.269 31 D HA -0.099 4.541 4.640 0.001 0.000 0.208 31 D C 2.012 178.235 176.300 -0.129 0.000 0.963 31 D CA 1.223 55.190 54.000 -0.055 0.000 0.864 31 D CB -0.069 40.749 40.800 0.030 0.000 0.936 31 D HN 0.219 nan 8.370 nan 0.000 0.505 32 S N -0.465 115.155 115.700 -0.133 0.000 2.575 32 S HA 0.080 4.551 4.470 0.001 0.000 0.215 32 S C 0.335 174.804 174.600 -0.219 0.000 0.966 32 S CA -0.289 57.828 58.200 -0.138 0.000 0.911 32 S CB 0.086 63.233 63.200 -0.088 0.000 0.780 32 S HN -0.122 nan 8.310 nan 0.000 0.514 33 V N 2.608 122.314 119.914 -0.346 0.000 2.529 33 V HA 0.225 4.346 4.120 0.001 0.000 0.292 33 V C 0.396 176.247 176.094 -0.405 0.000 1.028 33 V CA -0.080 61.923 62.300 -0.495 0.000 1.074 33 V CB 1.099 32.394 31.823 -0.880 0.000 0.958 33 V HN 0.354 nan 8.190 nan 0.000 0.481 34 S N 5.509 121.004 115.700 -0.342 0.000 2.438 34 S HA 0.388 4.859 4.470 0.001 0.000 0.316 34 S C 1.041 175.455 174.600 -0.309 0.000 1.084 34 S CA -0.858 57.182 58.200 -0.266 0.000 1.107 34 S CB 0.546 63.639 63.200 -0.179 0.000 0.981 34 S HN 0.492 nan 8.310 nan 0.000 0.466 35 I N 4.634 124.995 120.570 -0.350 0.000 2.315 35 I HA -0.092 4.078 4.170 0.001 0.000 0.248 35 I C 1.937 177.903 176.117 -0.251 0.000 1.117 35 I CA 1.024 62.041 61.300 -0.471 0.000 1.404 35 I CB -1.317 36.347 38.000 -0.560 0.000 1.071 35 I HN 0.619 nan 8.210 nan 0.000 0.419 36 N N 0.915 119.528 118.700 -0.145 0.000 2.244 36 N HA -0.177 4.563 4.740 0.001 0.000 0.183 36 N C 1.967 177.441 175.510 -0.059 0.000 1.016 36 N CA 0.845 53.855 53.050 -0.067 0.000 0.866 36 N CB -0.366 38.096 38.487 -0.042 0.000 0.980 36 N HN 0.380 nan 8.380 nan 0.000 0.430 37 R N 0.758 121.205 120.500 -0.089 0.000 2.115 37 R HA 0.088 4.428 4.340 0.001 0.000 0.230 37 R C 2.084 178.353 176.300 -0.052 0.000 1.111 37 R CA 0.658 56.716 56.100 -0.070 0.000 0.976 37 R CB -0.109 30.135 30.300 -0.092 0.000 0.870 37 R HN 0.134 nan 8.270 nan 0.000 0.445 38 I N 0.389 120.914 120.570 -0.074 0.000 2.142 38 I HA -0.285 3.885 4.170 0.001 0.000 0.240 38 I C 2.432 178.578 176.117 0.049 0.000 1.078 38 I CA 1.935 63.228 61.300 -0.011 0.000 1.343 38 I CB -0.531 37.455 38.000 -0.024 0.000 1.046 38 I HN 0.387 nan 8.210 nan 0.000 0.405 39 T N -1.924 112.660 114.554 0.051 0.000 2.833 39 T HA -0.229 4.122 4.350 0.001 0.000 0.269 39 T C 1.702 176.438 174.700 0.060 0.000 1.054 39 T CA 1.495 63.648 62.100 0.089 0.000 1.135 39 T CB -0.393 68.535 68.868 0.100 0.000 0.869 39 T HN 0.419 nan 8.240 nan 0.000 0.466 40 E N 0.943 121.161 120.200 0.031 0.000 2.047 40 E HA -0.089 4.262 4.350 0.001 0.000 0.191 40 E C 2.607 179.222 176.600 0.024 0.000 0.987 40 E CA 0.639 57.052 56.400 0.022 0.000 0.799 40 E CB 0.012 29.715 29.700 0.006 0.000 0.752 40 E HN 0.484 nan 8.360 nan 0.000 0.449 41 R N -0.294 120.218 120.500 0.020 0.000 2.115 41 R HA 0.011 4.351 4.340 0.001 0.000 0.226 41 R C 2.167 178.488 176.300 0.035 0.000 1.100 41 R CA 0.892 57.005 56.100 0.022 0.000 0.980 41 R CB -0.059 30.250 30.300 0.016 0.000 0.875 41 R HN 0.108 nan 8.270 nan 0.000 0.445 42 A N 0.287 123.138 122.820 0.051 0.000 2.167 42 A HA 0.139 4.459 4.320 0.001 0.000 0.214 42 A C 1.336 178.951 177.584 0.052 0.000 1.151 42 A CA 0.818 52.889 52.037 0.058 0.000 0.735 42 A CB -0.202 18.847 19.000 0.083 0.000 0.802 42 A HN 0.431 nan 8.150 nan 0.000 0.467 43 G N -0.148 108.682 108.800 0.050 0.000 2.246 43 G HA2 -0.223 3.738 3.960 0.001 0.000 0.273 43 G HA3 -0.223 3.738 3.960 0.001 0.000 0.273 43 G C 0.079 175.015 174.900 0.060 0.000 1.055 43 G CA 0.544 45.672 45.100 0.046 0.000 0.851 43 G HN 1.336 nan 8.290 nan 0.000 0.500 44 I N -3.160 117.459 120.570 0.081 0.000 3.023 44 I HA 0.921 5.092 4.170 0.001 0.000 0.312 44 I C 0.697 176.874 176.117 0.099 0.000 1.056 44 I CA -1.287 60.076 61.300 0.106 0.000 1.033 44 I CB 1.722 39.820 38.000 0.164 0.000 1.233 44 I HN 0.442 nan 8.210 nan 0.000 0.462 45 A N 2.185 125.066 122.820 0.101 0.000 2.483 45 A HA 0.153 4.473 4.320 0.001 0.000 0.238 45 A C 0.205 177.846 177.584 0.096 0.000 1.070 45 A CA -0.126 51.961 52.037 0.083 0.000 0.770 45 A CB 0.070 19.113 19.000 0.072 0.000 1.008 45 A HN 0.786 nan 8.150 nan 0.000 0.497 46 K N 0.780 121.227 120.400 0.079 0.000 2.379 46 K HA 0.377 4.698 4.320 0.001 0.000 0.284 46 K C 1.147 177.814 176.600 0.112 0.000 1.044 46 K CA 1.058 57.397 56.287 0.085 0.000 0.974 46 K CB -0.008 32.529 32.500 0.061 0.000 0.962 46 K HN 1.526 nan 8.250 nan 0.000 0.474 47 G N 2.088 110.984 108.800 0.159 0.000 2.175 47 G HA2 -0.315 3.645 3.960 0.001 0.000 0.244 47 G HA3 -0.315 3.645 3.960 0.001 0.000 0.244 47 G C 0.637 175.689 174.900 0.254 0.000 0.982 47 G CA 0.605 45.852 45.100 0.246 0.000 0.641 47 G HN 0.727 nan 8.290 nan 0.000 0.527 48 S N -0.511 115.292 115.700 0.173 0.000 2.562 48 S HA 0.250 4.721 4.470 0.001 0.000 0.221 48 S C 1.815 176.462 174.600 0.078 0.000 0.975 48 S CA 0.995 59.251 58.200 0.095 0.000 0.918 48 S CB -0.264 62.994 63.200 0.097 0.000 0.772 48 S HN 0.944 nan 8.310 nan 0.000 0.531 49 F N 2.315 122.265 119.950 0.000 0.000 2.161 49 F HA -0.080 4.449 4.527 0.002 0.000 0.300 49 F C 1.504 177.217 175.800 -0.145 0.000 1.089 49 F CA 1.198 59.177 58.000 -0.036 0.000 1.282 49 F CB -0.424 38.409 39.000 -0.279 0.000 1.010 49 F HN 0.187 nan 8.300 nan 0.000 0.485 50 Y N 0.238 120.631 120.300 0.155 0.000 2.632 50 Y HA -0.037 4.513 4.550 0.000 0.000 0.301 50 Y C 2.093 177.897 175.900 -0.160 0.000 1.172 50 Y CA 0.665 58.782 58.100 0.028 0.000 1.328 50 Y CB -0.876 37.651 38.460 0.113 0.000 1.016 50 Y HN 0.253 nan 8.280 nan 0.000 0.529 51 Q N -1.767 117.885 119.800 -0.245 0.000 2.424 51 Q HA -0.032 4.308 4.340 0.001 0.000 0.204 51 Q C 0.591 176.201 176.000 -0.650 0.000 0.933 51 Q CA 0.711 56.249 55.803 -0.443 0.000 0.929 51 Q CB 0.174 28.577 28.738 -0.558 0.000 1.037 51 Q HN 0.603 nan 8.270 nan 0.000 0.511 52 Y N -1.872 118.201 120.300 -0.378 0.000 2.607 52 Y HA 0.209 4.759 4.550 0.000 0.000 0.276 52 Y C 0.145 175.286 175.900 -1.265 0.000 1.117 52 Y CA -0.188 57.465 58.100 -0.744 0.000 1.273 52 Y CB 0.824 38.849 38.460 -0.725 0.000 1.282 52 Y HN -0.131 nan 8.280 nan 0.000 0.514 53 F N -1.182 118.463 119.950 -0.507 0.000 2.561 53 F HA 0.605 5.133 4.527 0.001 0.000 0.313 53 F C 0.857 176.550 175.800 -0.178 0.000 1.126 53 F CA -1.241 56.489 58.000 -0.449 0.000 0.918 53 F CB 1.517 40.129 39.000 -0.646 0.000 1.199 53 F HN -0.133 nan 8.300 nan 0.000 0.444 54 A N 1.232 124.123 122.820 0.119 0.000 1.940 54 A HA -0.039 4.281 4.320 0.001 0.000 0.219 54 A C 0.389 178.184 177.584 0.352 0.000 1.176 54 A CA 2.301 54.451 52.037 0.189 0.000 0.631 54 A CB -0.715 18.362 19.000 0.129 0.000 0.814 54 A HN 0.815 nan 8.150 nan 0.000 0.446 55 D N -4.307 116.318 120.400 0.375 0.000 2.677 55 D HA 0.226 4.866 4.640 0.001 0.000 0.298 55 D C 0.268 176.859 176.300 0.486 0.000 1.250 55 D CA -0.336 53.949 54.000 0.475 0.000 0.888 55 D CB 0.487 41.480 40.800 0.322 0.000 1.397 55 D HN -0.083 nan 8.370 nan 0.000 0.461 56 K N -0.137 120.524 120.400 0.435 0.000 2.097 56 K HA -0.144 4.177 4.320 0.001 0.000 0.206 56 K C 1.781 178.637 176.600 0.427 0.000 1.049 56 K CA 1.328 57.841 56.287 0.376 0.000 0.933 56 K CB 0.031 32.610 32.500 0.132 0.000 0.717 56 K HN 0.383 nan 8.250 nan 0.000 0.442 57 K N 0.638 121.283 120.400 0.408 0.000 2.032 57 K HA -0.209 4.111 4.320 0.001 0.000 0.209 57 K C 1.328 178.084 176.600 0.261 0.000 1.048 57 K CA 2.230 58.727 56.287 0.350 0.000 0.927 57 K CB -0.116 32.526 32.500 0.236 0.000 0.712 57 K HN 0.120 nan 8.250 nan 0.000 0.441 58 D N 0.407 120.938 120.400 0.218 0.000 2.123 58 D HA -0.180 4.460 4.640 0.001 0.000 0.196 58 D C 1.976 178.331 176.300 0.092 0.000 0.992 58 D CA 1.038 55.145 54.000 0.178 0.000 0.833 58 D CB -0.608 40.317 40.800 0.208 0.000 0.954 58 D HN 0.303 nan 8.370 nan 0.000 0.455 59 C N -0.191 119.057 119.300 -0.086 0.000 2.446 59 C HA -0.165 4.296 4.460 0.001 0.000 0.277 59 C C 2.561 177.325 174.990 -0.376 0.000 1.275 59 C CA 0.374 59.024 59.018 -0.614 0.000 1.727 59 C CB -1.331 25.984 27.740 -0.708 0.000 2.010 59 C HN 0.389 nan 8.230 nan 0.000 0.486 60 Y N 1.395 121.499 120.300 -0.327 0.000 2.181 60 Y HA -0.061 4.490 4.550 0.001 0.000 0.288 60 Y C 2.418 178.206 175.900 -0.187 0.000 1.146 60 Y CA 2.394 60.261 58.100 -0.388 0.000 1.164 60 Y CB -0.510 37.957 38.460 0.012 0.000 0.982 60 Y HN 0.306 nan 8.280 nan 0.000 0.515 61 L N -0.720 120.485 121.223 -0.030 0.000 2.083 61 L HA -0.174 4.167 4.340 0.001 0.000 0.209 61 L C 2.299 179.131 176.870 -0.063 0.000 1.083 61 L CA 2.498 57.309 54.840 -0.048 0.000 0.752 61 L CB -2.289 39.814 42.059 0.073 0.000 0.899 61 L HN 0.632 nan 8.230 nan 0.000 0.433 62 Y N -0.185 120.039 120.300 -0.127 0.000 2.181 62 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 62 Y C 2.184 178.012 175.900 -0.120 0.000 1.146 62 Y CA 1.957 60.019 58.100 -0.064 0.000 1.164 62 Y CB -0.124 38.335 38.460 -0.001 0.000 0.982 62 Y HN 0.316 nan 8.280 nan 0.000 0.515 63 L N -0.651 120.365 121.223 -0.345 0.000 2.109 63 L HA -0.189 4.152 4.340 0.001 0.000 0.207 63 L C 2.281 178.924 176.870 -0.378 0.000 1.086 63 L CA 0.470 55.063 54.840 -0.410 0.000 0.760 63 L CB -0.464 41.351 42.059 -0.406 0.000 0.910 63 L HN 0.255 nan 8.230 nan 0.000 0.437 64 I N -0.335 119.971 120.570 -0.440 0.000 2.252 64 I HA -0.270 3.900 4.170 0.001 0.000 0.245 64 I C 2.728 178.720 176.117 -0.209 0.000 1.102 64 I CA 1.185 62.278 61.300 -0.345 0.000 1.385 64 I CB -0.952 36.796 38.000 -0.419 0.000 1.064 64 I HN 0.244 nan 8.210 nan 0.000 0.414 65 Q N 0.096 119.782 119.800 -0.191 0.000 2.167 65 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 65 Q C 2.204 178.116 176.000 -0.146 0.000 0.970 65 Q CA 0.929 56.656 55.803 -0.127 0.000 0.855 65 Q CB -0.694 28.003 28.738 -0.068 0.000 0.911 65 Q HN 0.510 nan 8.270 nan 0.000 0.438 66 L N 0.150 121.226 121.223 -0.245 0.000 2.093 66 L HA 0.070 4.411 4.340 0.001 0.000 0.208 66 L C 2.311 179.133 176.870 -0.081 0.000 1.085 66 L CA 2.251 56.962 54.840 -0.216 0.000 0.755 66 L CB -1.023 40.812 42.059 -0.373 0.000 0.904 66 L HN 0.385 nan 8.230 nan 0.000 0.435 67 G N -0.634 108.125 108.800 -0.069 0.000 2.402 67 G HA2 -0.206 3.755 3.960 0.001 0.000 0.216 67 G HA3 -0.206 3.755 3.960 0.001 0.000 0.216 67 G C 1.633 176.521 174.900 -0.019 0.000 1.162 67 G CA 0.989 46.115 45.100 0.042 0.000 0.777 67 G HN 0.432 nan 8.290 nan 0.000 0.539 68 I N 0.441 120.964 120.570 -0.078 0.000 2.142 68 I HA -0.142 4.028 4.170 0.001 0.000 0.240 68 I C 2.772 178.824 176.117 -0.108 0.000 1.078 68 I CA 1.258 62.492 61.300 -0.109 0.000 1.343 68 I CB -0.256 37.692 38.000 -0.088 0.000 1.046 68 I HN 0.219 nan 8.210 nan 0.000 0.405 69 E N 0.172 120.332 120.200 -0.066 0.000 2.077 69 E HA -0.299 4.051 4.350 0.001 0.000 0.193 69 E C 2.184 178.774 176.600 -0.017 0.000 0.989 69 E CA 1.204 57.581 56.400 -0.038 0.000 0.800 69 E CB -0.060 29.629 29.700 -0.019 0.000 0.746 69 E HN 0.380 nan 8.360 nan 0.000 0.452 70 Q N 0.954 120.765 119.800 0.019 0.000 2.079 70 Q HA -0.147 4.194 4.340 0.001 0.000 0.200 70 Q C 1.931 177.942 176.000 0.019 0.000 0.974 70 Q CA 1.457 57.342 55.803 0.136 0.000 0.840 70 Q CB 0.045 28.971 28.738 0.312 0.000 0.898 70 Q HN 0.026 nan 8.270 nan 0.000 0.430 71 K N -0.853 119.276 120.400 -0.451 0.000 2.057 71 K HA -0.128 4.193 4.320 0.001 0.000 0.206 71 K C 1.977 178.390 176.600 -0.312 0.000 1.050 71 K CA 1.692 57.415 56.287 -0.940 0.000 0.935 71 K CB -0.135 31.711 32.500 -1.089 0.000 0.715 71 K HN 0.449 nan 8.250 nan 0.000 0.439 72 T N -1.614 112.834 114.554 -0.176 0.000 2.821 72 T HA -0.016 4.334 4.350 0.001 0.000 0.267 72 T C 2.003 176.698 174.700 -0.009 0.000 1.046 72 T CA 0.964 63.017 62.100 -0.079 0.000 1.139 72 T CB -0.307 68.518 68.868 -0.072 0.000 0.871 72 T HN 0.207 nan 8.240 nan 0.000 0.454 73 A N 0.459 123.291 122.820 0.021 0.000 1.969 73 A HA 0.177 4.498 4.320 0.001 0.000 0.218 73 A C 2.010 179.655 177.584 0.101 0.000 1.169 73 A CA 1.058 53.131 52.037 0.059 0.000 0.635 73 A CB -1.035 18.010 19.000 0.075 0.000 0.810 73 A HN 0.528 nan 8.150 nan 0.000 0.445 74 F N -0.231 119.719 119.950 0.000 0.000 2.206 74 F HA -0.051 4.476 4.527 0.000 0.000 0.298 74 F C 1.796 177.599 175.800 0.005 0.000 1.090 74 F CA 1.405 59.429 58.000 0.041 0.000 1.323 74 F CB -0.113 38.980 39.000 0.155 0.000 1.028 74 F HN 0.202 nan 8.300 nan 0.000 0.492 75 L N 0.765 122.045 121.223 0.095 0.000 2.083 75 L HA -0.123 4.217 4.340 0.001 0.000 0.209 75 L C 2.309 179.231 176.870 0.087 0.000 1.083 75 L CA 1.761 56.632 54.840 0.052 0.000 0.752 75 L CB -0.609 41.481 42.059 0.053 0.000 0.899 75 L HN 0.033 nan 8.230 nan 0.000 0.433 76 R N -2.128 118.401 120.500 0.048 0.000 2.161 76 R HA -0.037 4.303 4.340 0.001 0.000 0.213 76 R C 2.044 178.354 176.300 0.016 0.000 1.055 76 R CA 0.859 56.989 56.100 0.050 0.000 0.996 76 R CB -0.164 30.153 30.300 0.028 0.000 0.901 76 R HN 0.340 nan 8.270 nan 0.000 0.456 77 Q N -0.162 119.608 119.800 -0.050 0.000 2.389 77 Q HA 0.054 4.394 4.340 0.001 0.000 0.204 77 Q C 0.490 176.414 176.000 -0.127 0.000 0.944 77 Q CA 0.609 56.358 55.803 -0.090 0.000 0.908 77 Q CB 0.539 29.207 28.738 -0.116 0.000 1.002 77 Q HN 0.359 nan 8.270 nan 0.000 0.493 78 T N 2.896 117.360 114.554 -0.151 0.000 2.851 78 T HA 0.253 4.603 4.350 0.001 0.000 0.298 78 T C -2.376 172.413 174.700 0.149 0.000 0.977 78 T CA -1.146 60.896 62.100 -0.097 0.000 1.126 78 T CB 0.904 69.641 68.868 -0.219 0.000 0.916 78 T HN 0.171 nan 8.240 nan 0.000 0.529 79 P HA 0.137 nan 4.420 nan 0.000 0.263 79 P C -2.197 175.281 177.300 0.296 0.000 1.195 79 P CA -0.993 62.208 63.100 0.168 0.000 0.762 79 P CB -0.277 31.496 31.700 0.121 0.000 0.799 80 P HA 0.114 nan 4.420 nan 0.000 0.272 80 P C -0.742 176.321 177.300 -0.394 0.000 1.240 80 P CA -0.337 62.629 63.100 -0.223 0.000 0.791 80 P CB 0.643 32.220 31.700 -0.204 0.000 0.978 81 A N 0.767 123.058 122.820 -0.881 0.000 2.409 81 A HA 0.478 4.798 4.320 0.001 0.000 0.267 81 A C 1.072 178.512 177.584 -0.240 0.000 1.127 81 A CA 0.079 51.813 52.037 -0.506 0.000 0.795 81 A CB -1.054 17.637 19.000 -0.516 0.000 1.061 81 A HN 0.603 nan 8.150 nan 0.000 0.502 82 S N 2.091 117.723 115.700 -0.114 0.000 3.681 82 S HA 0.540 5.011 4.470 0.001 0.000 0.203 82 S C 0.246 174.821 174.600 -0.041 0.000 1.408 82 S CA 0.134 58.291 58.200 -0.071 0.000 0.942 82 S CB -0.097 63.079 63.200 -0.039 0.000 1.437 82 S HN 1.014 nan 8.310 nan 0.000 0.482 83 T N -0.514 114.011 114.554 -0.048 0.000 2.843 83 T HA 0.609 4.960 4.350 0.001 0.000 0.302 83 T C 0.819 175.500 174.700 -0.031 0.000 1.232 83 T CA 0.440 62.532 62.100 -0.013 0.000 1.009 83 T CB 1.352 70.240 68.868 0.033 0.000 1.254 83 T HN 0.395 nan 8.240 nan 0.000 0.504 84 T N -0.771 113.774 114.554 -0.015 0.000 3.040 84 T HA 0.310 4.661 4.350 0.001 0.000 0.266 84 T C 0.369 175.061 174.700 -0.014 0.000 1.005 84 T CA -0.084 61.996 62.100 -0.034 0.000 0.906 84 T CB 0.009 68.859 68.868 -0.030 0.000 1.082 84 T HN 0.530 nan 8.240 nan 0.000 0.531 88 A N -0.148 122.843 122.820 0.285 0.000 1.969 88 A HA -0.157 4.164 4.320 0.001 0.000 0.218 88 A C 1.884 179.621 177.584 0.256 0.000 1.169 88 A CA 1.983 54.156 52.037 0.227 0.000 0.635 88 A CB -1.007 18.095 19.000 0.171 0.000 0.810 88 A HN 0.520 nan 8.150 nan 0.000 0.445 89 Y N 0.370 120.754 120.300 0.140 0.000 2.220 89 Y HA -0.040 4.510 4.550 0.001 0.000 0.291 89 Y C 1.822 177.920 175.900 0.330 0.000 1.129 89 Y CA 1.501 59.704 58.100 0.171 0.000 1.161 89 Y CB -0.289 38.210 38.460 0.065 0.000 0.997 89 Y HN 0.187 nan 8.280 nan 0.000 0.522 90 L N 0.136 121.457 121.223 0.162 0.000 2.131 90 L HA -0.189 4.151 4.340 0.001 0.000 0.210 90 L C 2.779 179.809 176.870 0.268 0.000 1.092 90 L CA 1.132 56.119 54.840 0.244 0.000 0.759 90 L CB -0.532 41.725 42.059 0.330 0.000 0.903 90 L HN 0.149 nan 8.230 nan 0.000 0.435 91 R N -0.064 120.561 120.500 0.209 0.000 2.066 91 R HA -0.235 4.106 4.340 0.001 0.000 0.232 91 R C 2.117 178.488 176.300 0.118 0.000 1.131 91 R CA 1.841 58.021 56.100 0.133 0.000 0.955 91 R CB -0.756 29.632 30.300 0.146 0.000 0.851 91 R HN 0.441 nan 8.270 nan 0.000 0.432 92 W N 1.033 122.319 121.300 -0.023 0.000 2.355 92 W HA -0.233 4.427 4.660 0.000 0.000 0.309 92 W C 1.974 178.457 176.519 -0.060 0.000 1.206 92 W CA 1.395 58.718 57.345 -0.037 0.000 1.284 92 W CB -0.507 28.943 29.460 -0.018 0.000 1.145 92 W HN 0.151 nan 8.180 nan 0.000 0.502 93 L N 0.473 121.762 121.223 0.111 0.000 2.083 93 L HA -0.137 4.204 4.340 0.001 0.000 0.209 93 L C 2.325 179.239 176.870 0.074 0.000 1.083 93 L CA 1.729 56.590 54.840 0.036 0.000 0.752 93 L CB -1.258 40.866 42.059 0.108 0.000 0.899 93 L HN 0.171 nan 8.230 nan 0.000 0.433 94 L N -0.828 120.404 121.223 0.015 0.000 2.056 94 L HA -0.186 4.154 4.340 0.001 0.000 0.207 94 L C 2.191 178.895 176.870 -0.277 0.000 1.078 94 L CA 1.794 56.406 54.840 -0.379 0.000 0.749 94 L CB -0.937 40.713 42.059 -0.681 0.000 0.901 94 L HN 0.365 nan 8.230 nan 0.000 0.433 95 D N -1.154 119.106 120.400 -0.233 0.000 2.097 95 D HA -0.182 4.458 4.640 0.001 0.000 0.195 95 D C 2.221 178.380 176.300 -0.236 0.000 0.989 95 D CA 1.651 55.513 54.000 -0.230 0.000 0.827 95 D CB 0.175 40.858 40.800 -0.195 0.000 0.966 95 D HN 0.275 nan 8.370 nan 0.000 0.456 96 V N 0.633 120.339 119.914 -0.348 0.000 2.407 96 V HA -0.130 3.990 4.120 0.001 0.000 0.248 96 V C 2.295 178.393 176.094 0.007 0.000 1.055 96 V CA 2.358 64.529 62.300 -0.216 0.000 1.049 96 V CB -0.456 30.994 31.823 -0.622 0.000 0.662 96 V HN 0.284 nan 8.190 nan 0.000 0.455 97 G N -0.462 108.296 108.800 -0.070 0.000 2.402 97 G HA2 -0.202 3.759 3.960 0.001 0.000 0.216 97 G HA3 -0.202 3.759 3.960 0.001 0.000 0.216 97 G C 1.537 176.385 174.900 -0.086 0.000 1.162 97 G CA 1.151 46.244 45.100 -0.013 0.000 0.777 97 G HN 0.541 nan 8.290 nan 0.000 0.539 98 I N 0.006 120.432 120.570 -0.239 0.000 2.252 98 I HA -0.143 4.028 4.170 0.001 0.000 0.245 98 I C 2.981 178.712 176.117 -0.643 0.000 1.102 98 I CA 0.790 61.776 61.300 -0.523 0.000 1.385 98 I CB -0.144 37.488 38.000 -0.614 0.000 1.064 98 I HN 0.101 nan 8.210 nan 0.000 0.414 99 Q N 0.068 119.678 119.800 -0.316 0.000 2.135 99 Q HA -0.237 4.104 4.340 0.001 0.000 0.204 99 Q C 2.172 178.050 176.000 -0.204 0.000 0.981 99 Q CA 1.795 57.538 55.803 -0.100 0.000 0.856 99 Q CB -0.458 28.462 28.738 0.304 0.000 0.902 99 Q HN 0.477 nan 8.270 nan 0.000 0.425 100 F N 1.793 121.402 119.950 -0.569 0.000 2.102 100 F HA -0.210 4.318 4.527 0.001 0.000 0.298 100 F C 2.266 177.843 175.800 -0.370 0.000 1.105 100 F CA 1.589 59.083 58.000 -0.843 0.000 1.239 100 F CB -0.117 38.488 39.000 -0.659 0.000 0.991 100 F HN 0.073 nan 8.300 nan 0.000 0.474 101 Q N -0.760 118.870 119.800 -0.282 0.000 2.096 101 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 101 Q C 2.166 178.125 176.000 -0.068 0.000 0.982 101 Q CA 1.709 57.400 55.803 -0.186 0.000 0.850 101 Q CB -0.423 28.282 28.738 -0.054 0.000 0.901 101 Q HN 0.366 nan 8.270 nan 0.000 0.422 102 F N -0.427 119.321 119.950 -0.336 0.000 2.293 102 F HA -0.086 4.442 4.527 0.001 0.000 0.300 102 F C 1.625 177.142 175.800 -0.471 0.000 1.086 102 F CA 1.204 58.975 58.000 -0.381 0.000 1.375 102 F CB -0.548 38.209 39.000 -0.404 0.000 1.045 102 F HN 0.216 nan 8.300 nan 0.000 0.516 103 H N -1.844 117.146 119.070 -0.132 0.000 2.582 103 H HA 0.194 4.750 4.556 0.001 0.000 0.269 103 H C 0.245 175.401 175.328 -0.288 0.000 0.962 103 H CA 0.406 56.344 56.048 -0.183 0.000 1.230 103 H CB 0.219 29.880 29.762 -0.169 0.000 1.445 103 H HN -0.007 nan 8.280 nan 0.000 0.528 104 N N 1.557 120.018 118.700 -0.398 0.000 2.813 104 N HA 0.068 4.809 4.740 0.001 0.000 0.282 104 N C -2.252 173.064 175.510 -0.323 0.000 1.748 104 N CA -0.859 51.929 53.050 -0.437 0.000 0.860 104 N CB 1.510 39.507 38.487 -0.817 0.000 1.204 104 N HN 0.263 nan 8.380 nan 0.000 0.490 105 P HA -0.098 nan 4.420 nan 0.000 0.217 105 P C 1.171 178.437 177.300 -0.057 0.000 1.150 105 P CA 1.049 64.086 63.100 -0.105 0.000 0.832 105 P CB 0.591 32.241 31.700 -0.083 0.000 0.787 106 R N -0.529 119.945 120.500 -0.044 0.000 2.062 106 R HA 0.080 4.420 4.340 0.001 0.000 0.226 106 R C 2.710 179.025 176.300 0.024 0.000 1.125 106 R CA 0.799 56.904 56.100 0.008 0.000 0.966 106 R CB -0.964 29.348 30.300 0.021 0.000 0.861 106 R HN 0.176 nan 8.270 nan 0.000 0.433 107 L N 0.466 121.682 121.223 -0.010 0.000 2.042 107 L HA -0.193 4.148 4.340 0.001 0.000 0.210 107 L C 2.662 179.573 176.870 0.068 0.000 1.076 107 L CA 1.329 56.180 54.840 0.019 0.000 0.749 107 L CB -0.523 41.549 42.059 0.023 0.000 0.893 107 L HN 0.276 nan 8.230 nan 0.000 0.432 108 A N -0.746 122.096 122.820 0.038 0.000 1.902 108 A HA -0.281 4.040 4.320 0.001 0.000 0.217 108 A C 2.189 179.858 177.584 0.142 0.000 1.181 108 A CA 1.780 53.882 52.037 0.108 0.000 0.623 108 A CB -0.513 18.497 19.000 0.016 0.000 0.818 108 A HN 0.375 nan 8.150 nan 0.000 0.443 109 Q N -0.003 119.862 119.800 0.109 0.000 2.170 109 Q HA -0.046 4.295 4.340 0.001 0.000 0.203 109 Q C 1.697 177.836 176.000 0.231 0.000 0.976 109 Q CA 1.601 57.506 55.803 0.169 0.000 0.858 109 Q CB -0.487 28.319 28.738 0.113 0.000 0.907 109 Q HN 0.726 nan 8.270 nan 0.000 0.433 110 I N -0.351 120.326 120.570 0.179 0.000 2.252 110 I HA -0.227 3.944 4.170 0.001 0.000 0.245 110 I C 2.110 178.329 176.117 0.169 0.000 1.102 110 I CA 0.999 62.413 61.300 0.191 0.000 1.385 110 I CB -0.434 37.631 38.000 0.108 0.000 1.064 110 I HN 0.216 nan 8.210 nan 0.000 0.414 111 A N -0.058 122.842 122.820 0.133 0.000 1.969 111 A HA -0.255 4.065 4.320 0.001 0.000 0.218 111 A C 2.278 179.959 177.584 0.161 0.000 1.169 111 A CA 1.313 53.416 52.037 0.110 0.000 0.635 111 A CB -0.880 18.184 19.000 0.108 0.000 0.810 111 A HN 0.529 nan 8.150 nan 0.000 0.445 112 Y N 0.671 121.034 120.300 0.105 0.000 2.200 112 Y HA -0.105 4.446 4.550 0.001 0.000 0.290 112 Y C 2.165 178.171 175.900 0.177 0.000 1.137 112 Y CA 2.035 60.215 58.100 0.134 0.000 1.163 112 Y CB -0.108 38.451 38.460 0.165 0.000 0.988 112 Y HN 0.204 nan 8.280 nan 0.000 0.518 113 K N -0.062 120.462 120.400 0.206 0.000 2.148 113 K HA -0.095 4.226 4.320 0.001 0.000 0.204 113 K C 2.237 178.891 176.600 0.089 0.000 1.050 113 K CA 0.859 57.244 56.287 0.164 0.000 0.942 113 K CB -0.308 32.337 32.500 0.242 0.000 0.724 113 K HN 0.397 nan 8.250 nan 0.000 0.446 114 A N 1.426 124.303 122.820 0.095 0.000 2.024 114 A HA -0.127 4.194 4.320 0.001 0.000 0.220 114 A C 2.027 179.545 177.584 -0.110 0.000 1.164 114 A CA 1.149 53.224 52.037 0.065 0.000 0.643 114 A CB -0.534 18.530 19.000 0.108 0.000 0.806 114 A HN 0.175 nan 8.150 nan 0.000 0.451 115 L N -2.532 118.510 121.223 -0.303 0.000 2.201 115 L HA -0.148 4.193 4.340 0.001 0.000 0.212 115 L C 2.104 178.544 176.870 -0.715 0.000 1.105 115 L CA 1.147 55.620 54.840 -0.612 0.000 0.775 115 L CB -0.309 41.159 42.059 -0.986 0.000 0.913 115 L HN 0.569 nan 8.230 nan 0.000 0.440 116 Y N -2.309 117.915 120.300 -0.125 0.000 2.664 116 Y HA 0.177 4.728 4.550 0.002 0.000 0.278 116 Y C 0.773 176.641 175.900 -0.054 0.000 1.130 116 Y CA -1.163 56.879 58.100 -0.095 0.000 1.260 116 Y CB -0.052 38.332 38.460 -0.126 0.000 1.369 116 Y HN -0.060 nan 8.280 nan 0.000 0.499 117 D N 1.246 121.706 120.400 0.101 0.000 2.362 117 D HA 0.031 4.672 4.640 0.001 0.000 0.242 117 D C -0.503 175.798 176.300 0.001 0.000 1.132 117 D CA -0.040 53.996 54.000 0.061 0.000 0.907 117 D CB 0.662 41.510 40.800 0.079 0.000 1.195 117 D HN 0.056 nan 8.370 nan 0.000 0.429 118 D N 1.230 121.624 120.400 -0.011 0.000 2.455 118 D HA 0.135 4.775 4.640 0.001 0.000 0.234 118 D C -0.719 175.492 176.300 -0.148 0.000 1.224 118 D CA -0.373 53.596 54.000 -0.053 0.000 0.999 118 D CB -0.223 40.562 40.800 -0.025 0.000 1.072 118 D HN 0.102 nan 8.370 nan 0.000 0.514 119 V N 2.068 121.853 119.914 -0.216 0.000 2.547 119 V HA 0.729 4.850 4.120 0.001 0.000 0.299 119 V C -2.338 173.518 176.094 -0.397 0.000 1.040 119 V CA -1.993 60.017 62.300 -0.484 0.000 0.913 119 V CB 1.580 33.127 31.823 -0.460 0.000 0.992 119 V HN 0.295 nan 8.190 nan 0.000 0.449 120 P HA 0.514 nan 4.420 nan 0.000 0.251 120 P C -0.926 176.319 177.300 -0.092 0.000 1.718 120 P CA -0.038 62.903 63.100 -0.266 0.000 1.119 120 P CB 0.345 31.885 31.700 -0.267 0.000 1.762 121 L N 4.691 125.898 121.223 -0.026 0.000 2.342 121 L HA 0.550 4.891 4.340 0.001 0.000 0.271 121 L C -1.890 174.993 176.870 0.022 0.000 1.008 121 L CA -2.359 52.505 54.840 0.039 0.000 0.818 121 L CB 1.535 43.634 42.059 0.067 0.000 1.296 121 L HN 0.123 nan 8.230 nan 0.000 0.427 122 P HA 0.126 nan 4.420 nan 0.000 0.270 122 P C 0.308 177.620 177.300 0.021 0.000 1.223 122 P CA -0.329 62.786 63.100 0.025 0.000 0.785 122 P CB 0.734 32.452 31.700 0.030 0.000 0.923 123 A N 1.491 124.323 122.820 0.020 0.000 1.917 123 A HA -0.271 4.050 4.320 0.001 0.000 0.219 123 A C 1.927 179.526 177.584 0.025 0.000 1.182 123 A CA 2.023 54.072 52.037 0.021 0.000 0.633 123 A CB -1.125 17.885 19.000 0.016 0.000 0.819 123 A HN 0.636 nan 8.150 nan 0.000 0.448 124 E N -0.169 120.044 120.200 0.022 0.000 2.077 124 E HA -0.028 4.322 4.350 0.001 0.000 0.193 124 E C 1.184 177.796 176.600 0.020 0.000 0.989 124 E CA 1.185 57.597 56.400 0.020 0.000 0.800 124 E CB -0.520 29.189 29.700 0.016 0.000 0.746 124 E HN 0.611 nan 8.360 nan 0.000 0.452 128 V N 1.918 121.862 119.914 0.049 0.000 2.358 128 V HA -0.187 3.934 4.120 0.001 0.000 0.246 128 V C 2.086 178.176 176.094 -0.007 0.000 1.047 128 V CA 1.860 64.172 62.300 0.020 0.000 1.035 128 V CB -0.536 31.285 31.823 -0.004 0.000 0.658 128 V HN 0.403 nan 8.190 nan 0.000 0.452 129 I N 0.070 120.624 120.570 -0.027 0.000 2.142 129 I HA -0.178 3.993 4.170 0.001 0.000 0.240 129 I C 2.557 178.609 176.117 -0.108 0.000 1.078 129 I CA 1.854 63.120 61.300 -0.057 0.000 1.343 129 I CB -0.996 36.972 38.000 -0.053 0.000 1.046 129 I HN 0.312 nan 8.210 nan 0.000 0.405 130 R N -0.875 119.514 120.500 -0.185 0.000 2.254 130 R HA 0.019 4.359 4.340 0.001 0.000 0.195 130 R C 1.187 177.124 176.300 -0.605 0.000 0.957 130 R CA 0.526 56.374 56.100 -0.421 0.000 1.024 130 R CB 0.126 30.100 30.300 -0.543 0.000 0.952 130 R HN 0.520 nan 8.270 nan 0.000 0.484 131 H N -2.391 116.690 119.070 0.019 0.000 3.535 131 H HA 0.211 4.767 4.556 0.001 0.000 0.260 131 H C 1.637 177.038 175.328 0.123 0.000 1.173 131 H CA 0.155 56.245 56.048 0.069 0.000 1.168 131 H CB 0.838 30.619 29.762 0.031 0.000 1.568 131 H HN 0.179 nan 8.280 nan 0.000 0.602 132 G N 0.949 109.830 108.800 0.135 0.000 2.480 132 G HA2 -0.327 3.634 3.960 0.001 0.000 0.216 132 G HA3 -0.327 3.634 3.960 0.001 0.000 0.216 132 G C 1.883 176.817 174.900 0.056 0.000 1.200 132 G CA 1.434 46.581 45.100 0.079 0.000 0.782 132 G HN 0.469 nan 8.290 nan 0.000 0.554 133 S N 0.430 116.147 115.700 0.030 0.000 2.368 133 S HA -0.107 4.364 4.470 0.001 0.000 0.225 133 S C 2.148 176.739 174.600 -0.015 0.000 1.030 133 S CA 1.382 59.530 58.200 -0.086 0.000 0.999 133 S CB -0.621 62.574 63.200 -0.009 0.000 0.844 133 S HN 0.350 nan 8.310 nan 0.000 0.459 134 F N 3.243 123.264 119.950 0.119 0.000 2.095 134 F HA -0.034 4.494 4.527 0.001 0.000 0.298 134 F C 2.543 178.438 175.800 0.158 0.000 1.104 134 F CA 1.140 59.279 58.000 0.231 0.000 1.232 134 F CB -0.855 38.277 39.000 0.221 0.000 0.987 134 F HN 0.278 nan 8.300 nan 0.000 0.475 135 A N -0.738 122.242 122.820 0.268 0.000 1.933 135 A HA -0.250 4.070 4.320 0.001 0.000 0.218 135 A C 2.084 179.676 177.584 0.012 0.000 1.175 135 A CA 1.697 53.818 52.037 0.139 0.000 0.628 135 A CB -1.601 17.508 19.000 0.180 0.000 0.814 135 A HN 0.647 nan 8.150 nan 0.000 0.444 136 Y N -0.560 119.638 120.300 -0.170 0.000 2.200 136 Y HA -0.143 4.408 4.550 0.001 0.000 0.290 136 Y C 1.859 177.608 175.900 -0.252 0.000 1.137 136 Y CA 1.516 59.467 58.100 -0.248 0.000 1.163 136 Y CB -0.462 37.781 38.460 -0.361 0.000 0.988 136 Y HN 0.275 nan 8.280 nan 0.000 0.518 137 F N 0.689 120.507 119.950 -0.220 0.000 2.171 137 F HA -0.135 4.393 4.527 0.002 0.000 0.300 137 F C 2.523 178.106 175.800 -0.362 0.000 1.090 137 F CA 1.757 59.550 58.000 -0.346 0.000 1.293 137 F CB -0.865 37.941 39.000 -0.323 0.000 1.013 137 F HN -0.026 nan 8.300 nan 0.000 0.486 138 K N 0.282 120.546 120.400 -0.226 0.000 2.057 138 K HA -0.250 4.070 4.320 0.001 0.000 0.207 138 K C 2.240 178.741 176.600 -0.165 0.000 1.049 138 K CA 1.505 57.648 56.287 -0.241 0.000 0.931 138 K CB -0.240 32.082 32.500 -0.297 0.000 0.714 138 K HN 0.316 nan 8.250 nan 0.000 0.440 139 Q N 0.542 120.235 119.800 -0.178 0.000 2.084 139 Q HA -0.158 4.182 4.340 0.001 0.000 0.202 139 Q C 2.126 177.999 176.000 -0.212 0.000 0.978 139 Q CA 1.365 57.067 55.803 -0.169 0.000 0.844 139 Q CB -0.014 28.626 28.738 -0.163 0.000 0.898 139 Q HN 0.359 nan 8.270 nan 0.000 0.426 140 L N -0.264 120.776 121.223 -0.304 0.000 2.046 140 L HA -0.172 4.168 4.340 0.001 0.000 0.208 140 L C 2.406 179.168 176.870 -0.180 0.000 1.077 140 L CA 0.747 55.423 54.840 -0.274 0.000 0.747 140 L CB -0.386 41.491 42.059 -0.303 0.000 0.896 140 L HN 0.133 nan 8.230 nan 0.000 0.432 141 V N -0.239 119.587 119.914 -0.147 0.000 2.358 141 V HA -0.249 3.872 4.120 0.001 0.000 0.246 141 V C 2.328 178.373 176.094 -0.081 0.000 1.047 141 V CA 1.675 63.913 62.300 -0.104 0.000 1.035 141 V CB -0.453 31.322 31.823 -0.081 0.000 0.658 141 V HN 0.432 nan 8.190 nan 0.000 0.452 142 E N -0.328 119.822 120.200 -0.084 0.000 2.110 142 E HA -0.267 4.083 4.350 0.001 0.000 0.193 142 E C 2.359 178.922 176.600 -0.063 0.000 0.988 142 E CA 1.303 57.666 56.400 -0.061 0.000 0.804 142 E CB -0.123 29.543 29.700 -0.058 0.000 0.745 142 E HN 0.656 nan 8.360 nan 0.000 0.458 143 Q N -0.460 119.288 119.800 -0.087 0.000 2.079 143 Q HA -0.107 4.234 4.340 0.001 0.000 0.200 143 Q C 2.337 178.294 176.000 -0.072 0.000 0.974 143 Q CA 1.266 57.018 55.803 -0.085 0.000 0.840 143 Q CB -0.173 28.497 28.738 -0.114 0.000 0.898 143 Q HN 0.341 nan 8.270 nan 0.000 0.430 144 G N 0.699 109.450 108.800 -0.082 0.000 2.408 144 G HA2 -0.207 3.754 3.960 0.001 0.000 0.217 144 G HA3 -0.207 3.754 3.960 0.001 0.000 0.217 144 G C 1.377 176.261 174.900 -0.026 0.000 1.150 144 G CA 0.527 45.590 45.100 -0.063 0.000 0.776 144 G HN 0.216 nan 8.290 nan 0.000 0.542 145 I N 1.228 121.783 120.570 -0.024 0.000 2.286 145 I HA -0.087 4.084 4.170 0.001 0.000 0.245 145 I C 3.251 179.362 176.117 -0.010 0.000 1.104 145 I CA 0.860 62.156 61.300 -0.007 0.000 1.397 145 I CB -0.170 37.826 38.000 -0.006 0.000 1.072 145 I HN 0.218 nan 8.210 nan 0.000 0.417 146 A N 1.445 124.253 122.820 -0.020 0.000 1.902 146 A HA -0.253 4.068 4.320 0.001 0.000 0.217 146 A C 1.695 179.269 177.584 -0.017 0.000 1.181 146 A CA 2.227 54.252 52.037 -0.019 0.000 0.623 146 A CB -0.803 18.181 19.000 -0.027 0.000 0.818 146 A HN 0.610 nan 8.150 nan 0.000 0.443 147 D N -2.525 117.863 120.400 -0.020 0.000 2.328 147 D HA 0.332 4.972 4.640 0.001 0.000 0.226 147 D C 1.086 177.383 176.300 -0.004 0.000 1.066 147 D CA 0.783 54.773 54.000 -0.016 0.000 0.861 147 D CB -0.480 40.305 40.800 -0.025 0.000 0.912 147 D HN 0.692 nan 8.370 nan 0.000 0.521 148 G N 0.178 108.979 108.800 0.001 0.000 2.155 148 G HA2 -0.382 3.578 3.960 0.001 0.000 0.257 148 G HA3 -0.382 3.578 3.960 0.001 0.000 0.257 148 G C 1.252 176.166 174.900 0.023 0.000 0.983 148 G CA 0.880 45.986 45.100 0.011 0.000 0.676 148 G HN 0.632 nan 8.290 nan 0.000 0.528 149 S N -1.016 114.701 115.700 0.027 0.000 2.414 149 S HA 0.415 4.885 4.470 0.001 0.000 0.227 149 S C 1.249 175.901 174.600 0.086 0.000 1.022 149 S CA 0.701 58.934 58.200 0.055 0.000 0.958 149 S CB 0.174 63.405 63.200 0.053 0.000 0.797 149 S HN 0.567 nan 8.310 nan 0.000 0.493 150 L N 1.729 122.994 121.223 0.070 0.000 2.387 150 L HA 0.475 4.815 4.340 0.001 0.000 0.266 150 L C -0.046 176.861 176.870 0.061 0.000 1.059 150 L CA -1.280 53.615 54.840 0.091 0.000 0.801 150 L CB 1.120 43.225 42.059 0.076 0.000 1.223 150 L HN -0.044 nan 8.230 nan 0.000 0.456 151 V N 2.882 122.834 119.914 0.063 0.000 2.584 151 V HA -0.054 4.067 4.120 0.001 0.000 0.303 151 V C -1.023 175.091 176.094 0.033 0.000 1.035 151 V CA -0.530 61.795 62.300 0.043 0.000 1.172 151 V CB 0.443 32.291 31.823 0.042 0.000 0.896 151 V HN 0.747 nan 8.190 nan 0.000 0.486 152 P HA -0.154 nan 4.420 nan 0.000 0.217 152 P C 0.868 178.179 177.300 0.018 0.000 1.150 152 P CA 1.511 64.622 63.100 0.018 0.000 0.832 152 P CB 0.105 31.814 31.700 0.015 0.000 0.787 153 D N -1.486 118.926 120.400 0.020 0.000 2.349 153 D HA 0.029 4.670 4.640 0.001 0.000 0.224 153 D C 0.733 177.047 176.300 0.024 0.000 1.029 153 D CA -0.329 53.682 54.000 0.019 0.000 0.879 153 D CB -0.718 40.093 40.800 0.018 0.000 0.906 153 D HN 0.021 nan 8.370 nan 0.000 0.528 154 L N 1.468 122.708 121.223 0.028 0.000 2.499 154 L HA 0.121 4.461 4.340 0.001 0.000 0.273 154 L C -0.329 176.559 176.870 0.031 0.000 1.195 154 L CA 0.199 55.059 54.840 0.034 0.000 0.882 154 L CB 0.590 42.673 42.059 0.040 0.000 1.133 154 L HN -0.021 nan 8.230 nan 0.000 0.483 155 D N 3.572 123.995 120.400 0.038 0.000 2.339 155 D HA 0.363 5.003 4.640 0.001 0.000 0.241 155 D C 1.009 177.334 176.300 0.041 0.000 1.183 155 D CA 0.509 54.533 54.000 0.040 0.000 0.859 155 D CB 1.441 42.270 40.800 0.048 0.000 1.067 155 D HN 0.735 nan 8.370 nan 0.000 0.484 156 A N 4.029 126.863 122.820 0.023 0.000 1.908 156 A HA -0.232 4.088 4.320 0.001 0.000 0.218 156 A C 1.930 179.511 177.584 -0.005 0.000 1.181 156 A CA 1.533 53.568 52.037 -0.004 0.000 0.627 156 A CB -0.460 18.526 19.000 -0.023 0.000 0.818 156 A HN 0.800 nan 8.150 nan 0.000 0.445 157 D N -0.917 119.519 120.400 0.059 0.000 2.097 157 D HA -0.130 4.511 4.640 0.001 0.000 0.195 157 D C 1.832 178.280 176.300 0.247 0.000 0.989 157 D CA 1.926 56.030 54.000 0.174 0.000 0.827 157 D CB -0.052 40.891 40.800 0.239 0.000 0.966 157 D HN 0.382 nan 8.370 nan 0.000 0.456 158 T N 0.556 115.219 114.554 0.182 0.000 2.708 158 T HA -0.068 4.282 4.350 0.001 0.000 0.266 158 T C 2.038 176.882 174.700 0.241 0.000 1.037 158 T CA 1.600 63.831 62.100 0.219 0.000 1.146 158 T CB -0.359 68.589 68.868 0.132 0.000 0.865 158 T HN 0.258 nan 8.240 nan 0.000 0.435 159 A N 1.401 124.293 122.820 0.120 0.000 1.933 159 A HA 0.184 4.505 4.320 0.001 0.000 0.218 159 A C 2.623 180.204 177.584 -0.005 0.000 1.175 159 A CA 1.755 53.829 52.037 0.062 0.000 0.628 159 A CB -1.021 17.996 19.000 0.028 0.000 0.814 159 A HN 0.506 nan 8.150 nan 0.000 0.444 160 A N -0.987 121.798 122.820 -0.059 0.000 1.930 160 A HA 0.001 4.321 4.320 0.001 0.000 0.217 160 A C 2.012 179.597 177.584 0.002 0.000 1.175 160 A CA 1.522 53.425 52.037 -0.223 0.000 0.627 160 A CB -0.706 17.859 19.000 -0.726 0.000 0.815 160 A HN 0.781 nan 8.150 nan 0.000 0.443 161 F N 1.001 121.078 119.950 0.212 0.000 2.102 161 F HA -0.169 4.359 4.527 0.001 0.000 0.298 161 F C 2.097 177.992 175.800 0.158 0.000 1.105 161 F CA 2.109 60.325 58.000 0.361 0.000 1.239 161 F CB -0.522 38.668 39.000 0.318 0.000 0.991 161 F HN 0.017 nan 8.300 nan 0.000 0.474 162 V N 1.122 120.934 119.914 -0.170 0.000 2.295 162 V HA -0.309 3.812 4.120 0.001 0.000 0.246 162 V C 2.555 178.499 176.094 -0.250 0.000 1.049 162 V CA 2.105 64.242 62.300 -0.272 0.000 1.024 162 V CB -0.862 30.945 31.823 -0.026 0.000 0.648 162 V HN 0.425 nan 8.190 nan 0.000 0.447 163 L N 0.135 121.189 121.223 -0.282 0.000 2.017 163 L HA -0.190 4.151 4.340 0.001 0.000 0.208 163 L C 2.466 179.006 176.870 -0.550 0.000 1.073 163 L CA 2.065 56.596 54.840 -0.517 0.000 0.745 163 L CB -0.744 40.699 42.059 -1.028 0.000 0.894 163 L HN 0.398 nan 8.230 nan 0.000 0.432 164 N N 0.022 118.500 118.700 -0.370 0.000 2.084 164 N HA -0.175 4.565 4.740 0.001 0.000 0.190 164 N C 1.788 177.342 175.510 0.073 0.000 1.030 164 N CA 1.759 54.836 53.050 0.046 0.000 0.849 164 N CB -0.112 38.585 38.487 0.350 0.000 1.012 164 N HN 0.265 nan 8.380 nan 0.000 0.423 165 V N -2.068 117.786 119.914 -0.100 0.000 2.427 165 V HA -0.079 4.041 4.120 0.001 0.000 0.248 165 V C 2.125 178.222 176.094 0.005 0.000 1.051 165 V CA 1.503 63.755 62.300 -0.080 0.000 1.048 165 V CB -0.899 30.753 31.823 -0.285 0.000 0.666 165 V HN 0.100 nan 8.190 nan 0.000 0.456 166 V N -0.276 119.633 119.914 -0.007 0.000 2.307 166 V HA -0.145 3.976 4.120 0.001 0.000 0.245 166 V C 2.439 178.592 176.094 0.098 0.000 1.045 166 V CA 2.416 64.735 62.300 0.031 0.000 1.024 166 V CB -0.829 31.006 31.823 0.021 0.000 0.651 166 V HN 0.485 nan 8.190 nan 0.000 0.449 167 F N 0.698 120.626 119.950 -0.037 0.000 2.171 167 F HA -0.144 4.384 4.527 0.001 0.000 0.300 167 F C 2.556 178.412 175.800 0.094 0.000 1.090 167 F CA 1.866 59.895 58.000 0.049 0.000 1.293 167 F CB -1.052 38.041 39.000 0.155 0.000 1.013 167 F HN 0.101 nan 8.300 nan 0.000 0.486 168 T N -1.025 113.706 114.554 0.294 0.000 2.857 168 T HA -0.098 4.253 4.350 0.001 0.000 0.266 168 T C 1.646 176.492 174.700 0.242 0.000 1.048 168 T CA 1.292 63.557 62.100 0.275 0.000 1.139 168 T CB -0.045 68.988 68.868 0.276 0.000 0.874 168 T HN 0.160 nan 8.240 nan 0.000 0.455 169 E N 0.308 120.613 120.200 0.175 0.000 2.460 169 E HA 0.196 4.547 4.350 0.001 0.000 0.200 169 E C 1.913 178.561 176.600 0.079 0.000 1.011 169 E CA -0.088 56.395 56.400 0.137 0.000 0.912 169 E CB -0.113 29.666 29.700 0.133 0.000 0.953 169 E HN 0.257 nan 8.360 nan 0.000 0.494 170 L N 1.507 122.755 121.223 0.042 0.000 2.012 170 L HA -0.076 4.264 4.340 0.001 0.000 0.210 170 L C 2.145 179.057 176.870 0.070 0.000 1.073 170 L CA 2.339 57.200 54.840 0.035 0.000 0.748 170 L CB -1.047 40.976 42.059 -0.060 0.000 0.891 170 L HN 0.153 nan 8.230 nan 0.000 0.431 171 G N -0.737 108.068 108.800 0.009 0.000 2.476 171 G HA2 -0.342 3.618 3.960 0.001 0.000 0.218 171 G HA3 -0.342 3.618 3.960 0.001 0.000 0.218 171 G C 1.451 176.441 174.900 0.151 0.000 1.164 171 G CA 0.951 46.078 45.100 0.046 0.000 0.768 171 G HN 0.490 nan 8.290 nan 0.000 0.560 172 N N 0.144 118.874 118.700 0.051 0.000 2.166 172 N HA -0.107 4.634 4.740 0.001 0.000 0.186 172 N C 1.880 177.428 175.510 0.063 0.000 1.019 172 N CA 1.406 54.462 53.050 0.009 0.000 0.856 172 N CB -0.535 37.895 38.487 -0.096 0.000 0.993 172 N HN 0.535 nan 8.380 nan 0.000 0.426 173 H N 0.934 120.011 119.070 0.013 0.000 2.389 173 H HA 0.149 4.705 4.556 0.001 0.000 0.299 173 H C 2.112 177.456 175.328 0.027 0.000 1.081 173 H CA 0.998 57.049 56.048 0.004 0.000 1.345 173 H CB -0.235 29.528 29.762 0.002 0.000 1.393 173 H HN 0.066 nan 8.280 nan 0.000 0.520 174 L N -0.352 120.926 121.223 0.091 0.000 2.046 174 L HA -0.172 4.168 4.340 0.001 0.000 0.208 174 L C 2.336 179.298 176.870 0.153 0.000 1.077 174 L CA 1.340 56.305 54.840 0.208 0.000 0.747 174 L CB -0.362 41.919 42.059 0.370 0.000 0.896 174 L HN 0.343 nan 8.230 nan 0.000 0.432 175 I N -0.402 120.209 120.570 0.068 0.000 2.202 175 I HA -0.296 3.875 4.170 0.001 0.000 0.242 175 I C 2.618 178.680 176.117 -0.091 0.000 1.091 175 I CA 1.335 62.611 61.300 -0.040 0.000 1.368 175 I CB -0.296 37.661 38.000 -0.071 0.000 1.058 175 I HN 0.302 nan 8.210 nan 0.000 0.410 176 E N 1.054 121.178 120.200 -0.127 0.000 2.118 176 E HA -0.288 4.063 4.350 0.001 0.000 0.195 176 E C 2.382 178.824 176.600 -0.264 0.000 0.992 176 E CA 1.307 57.607 56.400 -0.167 0.000 0.804 176 E CB 0.046 29.660 29.700 -0.142 0.000 0.741 176 E HN 0.305 nan 8.360 nan 0.000 0.458 177 R N -1.118 119.120 120.500 -0.437 0.000 2.066 177 R HA -0.052 4.289 4.340 0.001 0.000 0.224 177 R C 1.700 177.630 176.300 -0.617 0.000 1.122 177 R CA 1.286 56.995 56.100 -0.651 0.000 0.974 177 R CB 0.004 29.681 30.300 -1.038 0.000 0.871 177 R HN 0.162 nan 8.270 nan 0.000 0.435 178 F N 0.087 119.961 119.950 -0.127 0.000 2.622 178 F HA 0.390 4.917 4.527 0.001 0.000 0.288 178 F C 0.838 176.577 175.800 -0.102 0.000 1.120 178 F CA -0.154 57.788 58.000 -0.097 0.000 1.423 178 F CB 0.038 38.991 39.000 -0.079 0.000 1.127 178 F HN -0.056 nan 8.300 nan 0.000 0.588 179 A N 0.812 123.647 122.820 0.026 0.000 2.354 179 A HA 0.405 4.726 4.320 0.001 0.000 0.281 179 A C 1.346 178.901 177.584 -0.048 0.000 1.174 179 A CA -0.232 51.783 52.037 -0.037 0.000 0.828 179 A CB 0.186 19.131 19.000 -0.092 0.000 1.099 179 A HN 0.127 nan 8.150 nan 0.000 0.516 180 V N 2.518 122.409 119.914 -0.038 0.000 2.250 180 V HA -0.181 3.940 4.120 0.001 0.000 0.250 180 V C 1.264 177.331 176.094 -0.045 0.000 1.060 180 V CA 2.249 64.526 62.300 -0.038 0.000 1.030 180 V CB -0.582 31.223 31.823 -0.030 0.000 0.643 180 V HN 0.898 nan 8.190 nan 0.000 0.445 181 N N -0.153 118.518 118.700 -0.048 0.000 2.800 181 N HA 0.252 4.993 4.740 0.001 0.000 0.240 181 N C -2.069 173.407 175.510 -0.055 0.000 1.096 181 N CA -1.859 51.163 53.050 -0.047 0.000 0.877 181 N CB 1.753 40.216 38.487 -0.040 0.000 1.138 181 N HN 0.104 nan 8.380 nan 0.000 0.509 182 P HA -0.014 nan 4.420 nan 0.000 0.217 182 P C 1.021 178.290 177.300 -0.052 0.000 1.150 182 P CA 0.778 63.840 63.100 -0.064 0.000 0.832 182 P CB 0.391 32.052 31.700 -0.065 0.000 0.787 183 A N 0.098 122.893 122.820 -0.041 0.000 1.883 183 A HA -0.239 4.082 4.320 0.001 0.000 0.217 183 A C 2.424 179.989 177.584 -0.031 0.000 1.186 183 A CA 2.212 54.230 52.037 -0.031 0.000 0.624 183 A CB -1.543 17.442 19.000 -0.025 0.000 0.822 183 A HN 0.173 nan 8.150 nan 0.000 0.444 184 E N -0.747 119.432 120.200 -0.034 0.000 2.107 184 E HA -0.110 4.241 4.350 0.001 0.000 0.191 184 E C 2.010 178.585 176.600 -0.041 0.000 0.982 184 E CA 1.124 57.504 56.400 -0.033 0.000 0.809 184 E CB -0.520 29.160 29.700 -0.033 0.000 0.756 184 E HN 0.530 nan 8.360 nan 0.000 0.459 185 L N 0.412 121.602 121.223 -0.054 0.000 2.083 185 L HA -0.007 4.333 4.340 0.001 0.000 0.209 185 L C 2.790 179.620 176.870 -0.066 0.000 1.083 185 L CA 2.483 57.280 54.840 -0.071 0.000 0.752 185 L CB -0.764 41.237 42.059 -0.097 0.000 0.899 185 L HN 0.428 nan 8.230 nan 0.000 0.433 186 L N -1.478 119.713 121.223 -0.054 0.000 2.131 186 L HA 0.007 4.347 4.340 0.001 0.000 0.206 186 L C 2.910 179.767 176.870 -0.023 0.000 1.087 186 L CA 2.215 57.031 54.840 -0.040 0.000 0.767 186 L CB -2.233 39.807 42.059 -0.031 0.000 0.917 186 L HN 0.399 nan 8.230 nan 0.000 0.441 187 R N 1.071 121.559 120.500 -0.021 0.000 2.066 187 R HA -0.144 4.197 4.340 0.001 0.000 0.232 187 R C 2.138 178.430 176.300 -0.013 0.000 1.131 187 R CA 1.525 57.617 56.100 -0.012 0.000 0.955 187 R CB -1.438 28.854 30.300 -0.014 0.000 0.851 187 R HN 0.945 nan 8.270 nan 0.000 0.432 188 E N -0.494 119.693 120.200 -0.022 0.000 2.478 188 E HA 0.134 4.485 4.350 0.001 0.000 0.198 188 E C 1.142 177.729 176.600 -0.022 0.000 1.046 188 E CA 0.392 56.779 56.400 -0.021 0.000 0.870 188 E CB -0.188 29.497 29.700 -0.026 0.000 0.818 188 E HN 0.621 nan 8.360 nan 0.000 0.527 189 G N 1.022 109.805 108.800 -0.027 0.000 2.273 189 G HA2 -0.274 3.686 3.960 0.001 0.000 0.280 189 G HA3 -0.274 3.686 3.960 0.001 0.000 0.280 189 G C 0.414 175.287 174.900 -0.046 0.000 1.047 189 G CA 0.018 45.100 45.100 -0.031 0.000 0.869 189 G HN 0.631 nan 8.290 nan 0.000 0.502 190 G N -0.771 107.993 108.800 -0.059 0.000 2.483 190 G HA2 0.538 4.499 3.960 0.001 0.000 0.248 190 G HA3 0.538 4.499 3.960 0.001 0.000 0.248 190 G C 0.336 175.175 174.900 -0.102 0.000 1.248 190 G CA -0.587 44.470 45.100 -0.071 0.000 0.838 190 G HN 0.625 nan 8.290 nan 0.000 0.566 191 I N 0.877 121.391 120.570 -0.092 0.000 2.533 191 I HA 0.078 4.248 4.170 0.001 0.000 0.284 191 I C 0.419 176.418 176.117 -0.197 0.000 1.109 191 I CA 0.057 61.287 61.300 -0.117 0.000 1.412 191 I CB 1.334 39.307 38.000 -0.044 0.000 1.396 191 I HN 0.056 nan 8.210 nan 0.000 0.543 192 V N 7.537 127.253 119.914 -0.330 0.000 2.432 192 V HA 0.272 4.393 4.120 0.001 0.000 0.275 192 V C 0.225 176.072 176.094 -0.411 0.000 1.043 192 V CA -0.677 61.298 62.300 -0.541 0.000 0.925 192 V CB 0.892 31.996 31.823 -1.198 0.000 0.985 192 V HN 0.425 nan 8.190 nan 0.000 0.466 193 L N 5.495 126.558 121.223 -0.268 0.000 2.260 193 L HA 0.357 4.698 4.340 0.001 0.000 0.289 193 L C -0.078 176.749 176.870 -0.071 0.000 1.057 193 L CA -0.590 54.179 54.840 -0.119 0.000 0.811 193 L CB 1.085 43.100 42.059 -0.074 0.000 1.184 193 L HN 0.484 nan 8.230 nan 0.000 0.429 194 L N 5.128 126.394 121.223 0.070 0.000 2.500 194 L HA 0.066 4.406 4.340 0.001 0.000 0.272 194 L C 0.356 177.229 176.870 0.006 0.000 1.149 194 L CA 0.521 55.437 54.840 0.127 0.000 0.897 194 L CB 0.471 42.617 42.059 0.145 0.000 1.178 194 L HN 0.680 nan 8.230 nan 0.000 0.473 195 Q N 5.405 125.166 119.800 -0.065 0.000 2.215 195 Q HA 0.513 4.853 4.340 0.001 0.000 0.256 195 Q C -2.098 173.814 176.000 -0.148 0.000 0.972 195 Q CA -1.701 54.030 55.803 -0.121 0.000 0.889 195 Q CB 0.775 29.405 28.738 -0.181 0.000 1.281 195 Q HN 0.398 nan 8.270 nan 0.000 0.456 196 P HA -0.194 nan 4.420 nan 0.000 0.216 196 P C 0.094 177.298 177.300 -0.160 0.000 1.153 196 P CA 1.915 64.952 63.100 -0.106 0.000 0.858 196 P CB -0.230 31.427 31.700 -0.072 0.000 0.789 200 R N 1.396 121.876 120.500 -0.035 0.000 2.115 200 R HA 0.040 4.380 4.340 0.001 0.000 0.230 200 R C 1.830 178.146 176.300 0.028 0.000 1.111 200 R CA 1.329 57.428 56.100 -0.003 0.000 0.976 200 R CB 0.106 30.404 30.300 -0.003 0.000 0.870 200 R HN -0.017 nan 8.270 nan 0.000 0.445 201 V N 0.690 120.635 119.914 0.051 0.000 2.379 201 V HA -0.199 3.921 4.120 0.001 0.000 0.245 201 V C 2.103 178.223 176.094 0.043 0.000 1.044 201 V CA 1.488 63.846 62.300 0.095 0.000 1.036 201 V CB -0.243 31.705 31.823 0.208 0.000 0.664 201 V HN 0.281 nan 8.190 nan 0.000 0.453 202 I N 0.794 121.369 120.570 0.008 0.000 2.208 202 I HA -0.247 3.923 4.170 0.001 0.000 0.245 202 I C 2.937 179.043 176.117 -0.018 0.000 1.097 202 I CA 1.981 63.259 61.300 -0.036 0.000 1.363 202 I CB -0.681 37.279 38.000 -0.067 0.000 1.051 202 I HN 0.469 nan 8.210 nan 0.000 0.413 203 E N 0.399 120.599 120.200 0.000 0.000 2.072 203 E HA -0.248 4.103 4.350 0.001 0.000 0.191 203 E C 2.076 178.683 176.600 0.011 0.000 0.985 203 E CA 1.160 57.567 56.400 0.012 0.000 0.801 203 E CB -0.711 28.998 29.700 0.015 0.000 0.750 203 E HN 0.495 nan 8.360 nan 0.000 0.452 204 Q N -0.125 119.683 119.800 0.014 0.000 2.096 204 Q HA -0.112 4.229 4.340 0.001 0.000 0.204 204 Q C 2.535 178.537 176.000 0.004 0.000 0.982 204 Q CA 1.658 57.469 55.803 0.013 0.000 0.850 204 Q CB -0.440 28.316 28.738 0.030 0.000 0.901 204 Q HN 0.508 nan 8.270 nan 0.000 0.422 205 V N 1.388 121.303 119.914 0.003 0.000 2.295 205 V HA -0.261 3.860 4.120 0.001 0.000 0.246 205 V C 2.360 178.457 176.094 0.005 0.000 1.049 205 V CA 1.322 63.618 62.300 -0.007 0.000 1.024 205 V CB -0.489 31.314 31.823 -0.033 0.000 0.648 205 V HN 0.297 nan 8.190 nan 0.000 0.447 206 I N 0.195 120.776 120.570 0.018 0.000 2.286 206 I HA -0.184 3.987 4.170 0.001 0.000 0.248 206 I C 2.274 178.384 176.117 -0.012 0.000 1.115 206 I CA 1.559 62.897 61.300 0.063 0.000 1.392 206 I CB -1.379 36.684 38.000 0.104 0.000 1.065 206 I HN 0.349 nan 8.210 nan 0.000 0.418 207 D N 1.008 121.389 120.400 -0.032 0.000 2.123 207 D HA -0.148 4.493 4.640 0.001 0.000 0.196 207 D C 2.335 178.579 176.300 -0.094 0.000 0.992 207 D CA 1.162 55.119 54.000 -0.073 0.000 0.833 207 D CB -0.178 40.599 40.800 -0.039 0.000 0.954 207 D HN 0.327 nan 8.370 nan 0.000 0.455 208 I N 0.355 120.893 120.570 -0.054 0.000 2.179 208 I HA -0.232 3.939 4.170 0.001 0.000 0.242 208 I C 2.351 178.432 176.117 -0.059 0.000 1.088 208 I CA 0.756 62.028 61.300 -0.046 0.000 1.357 208 I CB -0.170 37.817 38.000 -0.020 0.000 1.051 208 I HN -0.033 nan 8.210 nan 0.000 0.409 209 L N 0.163 121.362 121.223 -0.039 0.000 2.093 209 L HA -0.197 4.143 4.340 0.001 0.000 0.208 209 L C 2.587 179.357 176.870 -0.165 0.000 1.085 209 L CA 1.301 56.144 54.840 0.005 0.000 0.755 209 L CB -0.593 41.551 42.059 0.142 0.000 0.904 209 L HN 0.307 nan 8.230 nan 0.000 0.435 210 E N 0.573 120.469 120.200 -0.506 0.000 2.028 210 E HA -0.215 4.136 4.350 0.001 0.000 0.191 210 E C 2.387 178.662 176.600 -0.541 0.000 0.988 210 E CA 1.054 56.758 56.400 -1.160 0.000 0.799 210 E CB 0.103 29.220 29.700 -0.972 0.000 0.755 210 E HN 0.359 nan 8.360 nan 0.000 0.447 211 R N 0.288 120.620 120.500 -0.280 0.000 2.096 211 R HA -0.025 4.315 4.340 0.001 0.000 0.235 211 R C 1.430 177.674 176.300 -0.094 0.000 1.127 211 R CA 0.724 56.733 56.100 -0.150 0.000 0.968 211 R CB -0.372 29.871 30.300 -0.096 0.000 0.861 211 R HN 0.093 nan 8.270 nan 0.000 0.440 215 R N 1.604 122.146 120.500 0.070 0.000 2.590 215 R HA 0.222 4.562 4.340 0.001 0.000 0.274 215 R C 0.264 176.579 176.300 0.026 0.000 1.061 215 R CA 0.835 56.961 56.100 0.043 0.000 1.081 215 R CB 0.581 30.907 30.300 0.043 0.000 0.984 215 R HN 0.727 nan 8.270 nan 0.000 0.448 216 R N 0.000 120.510 120.500 0.017 0.000 2.786 216 R HA 0.000 4.341 4.340 0.001 0.000 0.208 216 R CA 0.000 56.105 56.100 0.009 0.000 0.921 216 R CB 0.000 30.304 30.300 0.007 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535