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 1vg6_1_A DATA FIRST_RESID 9 DATA SEQUENCE NSYELEKVKE RIEQILSQFF PEQIMKDLPL YGKMLRVRLS ILSFKNRGVE DATA SEQUENCE IGEDAISSLA ALELVHLASL LHDDVIDGAR FRRGKETINF MYGDKAAVAA DATA SEQUENCE GDLVLVSAFH TVEEAGNNKA RRAALNVIGK MSEAELIEQL SRYKPITKEE DATA SEQUENCE YLRIVEGKSG ALFGLALQLP ALLEGELGED LYNLGVTIGT IYQMFDDIMD DATA SEQUENCE FAGMEKIGKD GFLDLKNGVA SFPLVTAMEK FPEARQMFEN RDWSGLMSFM DATA SEQUENCE REKGILKECE ETLKVLVKNV IIENSWLRD 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.519 175.510 0.016 0.000 1.280 9 N CA 0.000 53.059 53.050 0.016 0.000 0.885 9 N CB 0.000 38.510 38.487 0.038 0.000 1.341 10 S N 1.709 117.423 115.700 0.024 0.000 1.804 10 S HA -0.463 4.007 4.470 -0.001 0.000 0.535 10 S C 1.541 176.177 174.600 0.059 0.000 0.917 10 S CA 2.032 60.255 58.200 0.038 0.000 3.364 10 S CB -1.208 62.028 63.200 0.059 0.000 2.342 10 S HN 0.699 nan 8.310 nan 0.000 0.586 11 Y N 3.796 124.080 120.300 -0.027 0.000 1.740 11 Y HA -0.341 4.209 4.550 -0.001 0.000 0.194 11 Y C 2.322 178.196 175.900 -0.044 0.000 1.024 11 Y CA 2.729 60.808 58.100 -0.034 0.000 0.930 11 Y CB -1.599 36.842 38.460 -0.032 0.000 0.802 11 Y HN 0.649 nan 8.280 nan 0.000 0.571 12 E N 0.442 120.193 120.200 -0.748 0.000 2.082 12 E HA -0.280 4.070 4.350 -0.001 0.000 0.215 12 E C 2.093 178.477 176.600 -0.359 0.000 1.048 12 E CA 1.985 57.923 56.400 -0.770 0.000 0.869 12 E CB -1.101 28.302 29.700 -0.494 0.000 0.773 12 E HN 0.529 nan 8.360 nan 0.000 0.466 13 L N 0.986 122.084 121.223 -0.208 0.000 1.956 13 L HA -0.258 4.081 4.340 -0.001 0.000 0.216 13 L C 2.324 179.097 176.870 -0.161 0.000 1.073 13 L CA 2.340 57.090 54.840 -0.150 0.000 0.762 13 L CB -0.782 41.217 42.059 -0.100 0.000 0.889 13 L HN 0.124 nan 8.230 nan 0.000 0.433 14 E N -0.422 119.703 120.200 -0.125 0.000 2.160 14 E HA -0.278 4.071 4.350 -0.001 0.000 0.195 14 E C 2.166 178.707 176.600 -0.098 0.000 0.991 14 E CA 1.493 57.822 56.400 -0.118 0.000 0.810 14 E CB -0.206 29.462 29.700 -0.054 0.000 0.742 14 E HN 0.389 nan 8.360 nan 0.000 0.466 15 K N -0.480 119.869 120.400 -0.085 0.000 2.097 15 K HA -0.053 4.267 4.320 -0.001 0.000 0.206 15 K C 1.865 178.417 176.600 -0.080 0.000 1.049 15 K CA 1.353 57.609 56.287 -0.051 0.000 0.933 15 K CB -0.367 32.089 32.500 -0.074 0.000 0.717 15 K HN 0.093 nan 8.250 nan 0.000 0.442 16 V N 1.253 121.089 119.914 -0.130 0.000 2.358 16 V HA -0.212 3.908 4.120 -0.001 0.000 0.246 16 V C 2.069 178.118 176.094 -0.074 0.000 1.047 16 V CA 1.821 64.062 62.300 -0.098 0.000 1.035 16 V CB -0.424 31.332 31.823 -0.111 0.000 0.658 16 V HN 0.335 nan 8.190 nan 0.000 0.452 17 K N 0.010 120.314 120.400 -0.160 0.000 2.113 17 K HA -0.261 4.058 4.320 -0.001 0.000 0.208 17 K C 2.111 178.713 176.600 0.002 0.000 1.047 17 K CA 2.040 58.180 56.287 -0.245 0.000 0.928 17 K CB -0.210 31.897 32.500 -0.655 0.000 0.716 17 K HN 0.623 nan 8.250 nan 0.000 0.446 18 E N 0.204 120.402 120.200 -0.005 0.000 2.028 18 E HA -0.193 4.157 4.350 -0.001 0.000 0.191 18 E C 2.146 178.785 176.600 0.065 0.000 0.988 18 E CA 0.798 57.229 56.400 0.052 0.000 0.799 18 E CB -0.082 29.637 29.700 0.032 0.000 0.755 18 E HN 0.093 nan 8.360 nan 0.000 0.447 19 R N 1.289 121.813 120.500 0.040 0.000 2.103 19 R HA -0.152 4.187 4.340 -0.001 0.000 0.242 19 R C 2.103 178.447 176.300 0.075 0.000 1.142 19 R CA 1.313 57.441 56.100 0.047 0.000 0.960 19 R CB -0.502 29.812 30.300 0.024 0.000 0.858 19 R HN 0.191 nan 8.270 nan 0.000 0.439 20 I N 0.281 120.904 120.570 0.089 0.000 2.113 20 I HA -0.288 3.882 4.170 -0.001 0.000 0.238 20 I C 2.293 178.493 176.117 0.138 0.000 1.070 20 I CA 1.917 63.290 61.300 0.122 0.000 1.332 20 I CB -0.588 37.511 38.000 0.164 0.000 1.044 20 I HN 0.314 nan 8.210 nan 0.000 0.402 21 E N 1.306 121.605 120.200 0.164 0.000 2.204 21 E HA -0.314 4.035 4.350 -0.001 0.000 0.195 21 E C 2.058 178.718 176.600 0.100 0.000 0.990 21 E CA 1.554 58.029 56.400 0.125 0.000 0.821 21 E CB -0.480 29.308 29.700 0.147 0.000 0.750 21 E HN 0.558 nan 8.360 nan 0.000 0.477 22 Q N 0.077 119.933 119.800 0.094 0.000 2.172 22 Q HA -0.064 4.275 4.340 -0.001 0.000 0.200 22 Q C 2.092 178.138 176.000 0.076 0.000 0.964 22 Q CA 1.462 57.307 55.803 0.069 0.000 0.855 22 Q CB -0.022 28.750 28.738 0.057 0.000 0.918 22 Q HN 0.513 nan 8.270 nan 0.000 0.444 23 I N 0.205 120.842 120.570 0.111 0.000 2.406 23 I HA -0.225 3.945 4.170 -0.001 0.000 0.249 23 I C 2.064 178.331 176.117 0.250 0.000 1.122 23 I CA 0.519 61.913 61.300 0.158 0.000 1.431 23 I CB -0.078 38.025 38.000 0.171 0.000 1.087 23 I HN 0.233 nan 8.210 nan 0.000 0.424 24 L N 0.537 121.903 121.223 0.238 0.000 2.005 24 L HA -0.185 4.155 4.340 -0.001 0.000 0.207 24 L C 2.824 179.882 176.870 0.314 0.000 1.072 24 L CA 1.724 56.774 54.840 0.349 0.000 0.744 24 L CB -0.767 41.442 42.059 0.250 0.000 0.895 24 L HN 0.333 nan 8.230 nan 0.000 0.433 25 S N -0.816 114.986 115.700 0.169 0.000 2.440 25 S HA -0.300 4.170 4.470 -0.001 0.000 0.240 25 S C 1.841 176.461 174.600 0.032 0.000 1.014 25 S CA 1.491 59.752 58.200 0.103 0.000 0.980 25 S CB -0.389 62.843 63.200 0.054 0.000 0.775 25 S HN 0.363 nan 8.310 nan 0.000 0.499 26 Q N -0.047 119.737 119.800 -0.026 0.000 2.230 26 Q HA 0.213 4.552 4.340 -0.001 0.000 0.202 26 Q C 1.115 176.839 176.000 -0.460 0.000 0.963 26 Q CA 1.410 57.050 55.803 -0.272 0.000 0.866 26 Q CB -0.189 28.300 28.738 -0.415 0.000 0.931 26 Q HN 0.718 nan 8.270 nan 0.000 0.452 27 F N -2.259 117.639 119.950 -0.087 0.000 2.490 27 F HA 0.271 4.797 4.527 -0.001 0.000 0.280 27 F C 0.153 175.800 175.800 -0.255 0.000 1.030 27 F CA -0.325 57.546 58.000 -0.214 0.000 1.367 27 F CB 0.155 38.952 39.000 -0.338 0.000 1.131 27 F HN -0.180 nan 8.300 nan 0.000 0.632 28 F N 2.178 122.209 119.950 0.134 0.000 2.427 28 F HA 0.340 4.867 4.527 -0.001 0.000 0.352 28 F C -2.007 173.791 175.800 -0.003 0.000 1.100 28 F CA -2.859 55.164 58.000 0.037 0.000 1.191 28 F CB -0.203 38.799 39.000 0.004 0.000 1.128 28 F HN -0.304 nan 8.300 nan 0.000 0.533 29 P HA -0.039 nan 4.420 nan 0.000 0.266 29 P C 0.616 177.960 177.300 0.074 0.000 1.195 29 P CA 0.157 63.306 63.100 0.080 0.000 0.768 29 P CB 0.704 32.438 31.700 0.057 0.000 0.838 30 E N 3.182 123.410 120.200 0.045 0.000 2.147 30 E HA -0.306 4.044 4.350 -0.001 0.000 0.199 30 E C 1.743 178.358 176.600 0.026 0.000 1.005 30 E CA 2.166 58.585 56.400 0.033 0.000 0.810 30 E CB -0.415 29.299 29.700 0.023 0.000 0.736 30 E HN 0.600 nan 8.360 nan 0.000 0.460 31 Q N -0.137 119.683 119.800 0.032 0.000 2.124 31 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 31 Q C 2.365 178.382 176.000 0.027 0.000 0.977 31 Q CA 1.794 57.622 55.803 0.042 0.000 0.850 31 Q CB -0.495 28.282 28.738 0.066 0.000 0.901 31 Q HN 0.494 nan 8.270 nan 0.000 0.429 32 I N -0.504 120.049 120.570 -0.029 0.000 3.030 32 I HA -0.071 4.098 4.170 -0.001 0.000 0.270 32 I C 2.039 178.061 176.117 -0.158 0.000 1.211 32 I CA 0.252 61.457 61.300 -0.157 0.000 1.479 32 I CB 0.183 38.013 38.000 -0.284 0.000 1.105 32 I HN 0.299 nan 8.210 nan 0.000 0.447 33 M N 1.863 121.415 119.600 -0.080 0.000 2.195 33 M HA -0.261 4.219 4.480 -0.001 0.000 0.260 33 M C 2.028 178.260 176.300 -0.112 0.000 1.066 33 M CA 2.041 57.284 55.300 -0.095 0.000 1.089 33 M CB -0.459 32.136 32.600 -0.009 0.000 1.377 33 M HN 0.223 nan 8.290 nan 0.000 0.411 34 K N -1.885 118.474 120.400 -0.069 0.000 2.366 34 K HA -0.061 4.258 4.320 -0.001 0.000 0.198 34 K C 0.889 177.451 176.600 -0.064 0.000 1.044 34 K CA 1.400 57.654 56.287 -0.056 0.000 0.973 34 K CB -0.263 32.229 32.500 -0.014 0.000 0.767 34 K HN 0.358 nan 8.250 nan 0.000 0.475 35 D N 1.338 121.693 120.400 -0.074 0.000 2.277 35 D HA 0.057 4.696 4.640 -0.001 0.000 0.209 35 D C 0.606 176.834 176.300 -0.120 0.000 0.970 35 D CA 0.095 54.065 54.000 -0.050 0.000 0.874 35 D CB 0.140 40.968 40.800 0.046 0.000 0.982 35 D HN 0.140 nan 8.370 nan 0.000 0.504 36 L N 3.977 125.068 121.223 -0.220 0.000 2.640 36 L HA -0.025 4.314 4.340 -0.001 0.000 0.280 36 L C -1.712 175.035 176.870 -0.205 0.000 1.229 36 L CA -0.638 54.040 54.840 -0.270 0.000 0.919 36 L CB -0.257 41.561 42.059 -0.402 0.000 1.168 36 L HN -0.134 nan 8.230 nan 0.000 0.496 37 P HA 0.047 nan 4.420 nan 0.000 0.238 37 P C -0.160 177.058 177.300 -0.137 0.000 1.729 37 P CA 0.126 63.157 63.100 -0.114 0.000 1.055 37 P CB -0.075 31.584 31.700 -0.069 0.000 1.980 38 L N 2.888 123.965 121.223 -0.242 0.000 2.439 38 L HA 0.136 4.476 4.340 -0.001 0.000 0.269 38 L C 1.182 177.920 176.870 -0.220 0.000 1.179 38 L CA 0.042 54.669 54.840 -0.355 0.000 0.828 38 L CB -0.319 41.282 42.059 -0.764 0.000 1.106 38 L HN 0.393 nan 8.230 nan 0.000 0.467 39 Y N 0.684 120.987 120.300 0.005 0.000 2.921 39 Y HA -0.215 4.335 4.550 -0.001 0.000 0.465 39 Y C 1.003 176.923 175.900 0.034 0.000 1.213 39 Y CA 0.209 58.320 58.100 0.017 0.000 2.444 39 Y CB -1.609 36.859 38.460 0.014 0.000 1.250 39 Y HN 0.867 nan 8.280 nan 0.000 0.635 40 G N -0.445 108.497 108.800 0.237 0.000 2.318 40 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.367 40 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.367 40 G C -0.264 174.699 174.900 0.106 0.000 1.260 40 G CA -0.100 45.090 45.100 0.149 0.000 1.055 40 G HN 0.552 nan 8.290 nan 0.000 0.484 41 K N -0.071 120.387 120.400 0.097 0.000 2.211 41 K HA 0.027 4.347 4.320 -0.001 0.000 0.204 41 K C 1.367 177.986 176.600 0.032 0.000 1.047 41 K CA 1.450 57.779 56.287 0.070 0.000 0.935 41 K CB -0.284 32.272 32.500 0.093 0.000 0.728 41 K HN 0.560 nan 8.250 nan 0.000 0.452 42 M N 0.802 120.415 119.600 0.022 0.000 2.175 42 M HA -0.251 4.228 4.480 -0.001 0.000 0.192 42 M C 0.426 176.695 176.300 -0.052 0.000 0.473 42 M CA 0.211 55.496 55.300 -0.026 0.000 0.414 42 M CB -1.430 31.159 32.600 -0.020 0.000 1.069 42 M HN 0.182 nan 8.290 nan 0.000 0.933 43 L N -0.799 120.381 121.223 -0.072 0.000 2.056 43 L HA -0.171 4.168 4.340 -0.001 0.000 0.207 43 L C 2.485 179.337 176.870 -0.030 0.000 1.078 43 L CA 1.671 56.486 54.840 -0.043 0.000 0.749 43 L CB -0.459 41.569 42.059 -0.051 0.000 0.901 43 L HN 0.528 nan 8.230 nan 0.000 0.433 44 R N -0.222 120.182 120.500 -0.160 0.000 2.083 44 R HA -0.143 4.196 4.340 -0.001 0.000 0.237 44 R C 2.254 178.503 176.300 -0.085 0.000 1.137 44 R CA 1.439 57.409 56.100 -0.216 0.000 0.951 44 R CB -0.640 29.362 30.300 -0.496 0.000 0.851 44 R HN 0.181 nan 8.270 nan 0.000 0.434 45 V N 0.925 120.791 119.914 -0.080 0.000 2.358 45 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 45 V C 2.285 178.379 176.094 0.001 0.000 1.047 45 V CA 1.678 63.959 62.300 -0.032 0.000 1.035 45 V CB -0.502 31.292 31.823 -0.049 0.000 0.658 45 V HN 0.295 nan 8.190 nan 0.000 0.452 46 R N -0.188 120.307 120.500 -0.008 0.000 2.096 46 R HA -0.063 4.277 4.340 -0.001 0.000 0.235 46 R C 2.199 178.524 176.300 0.042 0.000 1.127 46 R CA 1.282 57.388 56.100 0.009 0.000 0.968 46 R CB -0.368 29.930 30.300 -0.004 0.000 0.861 46 R HN 0.428 nan 8.270 nan 0.000 0.440 47 L N -0.106 121.145 121.223 0.046 0.000 2.395 47 L HA -0.049 4.291 4.340 -0.001 0.000 0.218 47 L C 2.444 179.386 176.870 0.120 0.000 1.130 47 L CA 0.583 55.462 54.840 0.066 0.000 0.826 47 L CB -0.236 41.869 42.059 0.076 0.000 0.941 47 L HN 0.171 nan 8.230 nan 0.000 0.451 48 S N 0.675 116.444 115.700 0.115 0.000 2.395 48 S HA -0.086 4.384 4.470 -0.001 0.000 0.225 48 S C 1.997 176.774 174.600 0.294 0.000 1.027 48 S CA 0.786 59.079 58.200 0.155 0.000 0.965 48 S CB -0.067 63.226 63.200 0.155 0.000 0.812 48 S HN 0.481 nan 8.310 nan 0.000 0.482 49 I N -0.454 120.269 120.570 0.254 0.000 2.226 49 I HA -0.103 4.067 4.170 -0.001 0.000 0.245 49 I C 2.099 178.382 176.117 0.278 0.000 1.100 49 I CA 1.416 62.881 61.300 0.274 0.000 1.374 49 I CB -0.690 37.366 38.000 0.094 0.000 1.057 49 I HN 0.218 nan 8.210 nan 0.000 0.413 50 L N 0.942 122.305 121.223 0.234 0.000 2.083 50 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 50 L C 2.956 180.037 176.870 0.351 0.000 1.083 50 L CA 1.713 56.729 54.840 0.293 0.000 0.752 50 L CB -0.656 41.583 42.059 0.299 0.000 0.899 50 L HN 0.408 nan 8.230 nan 0.000 0.433 51 S N -0.571 115.333 115.700 0.339 0.000 2.419 51 S HA -0.152 4.317 4.470 -0.001 0.000 0.233 51 S C 1.836 176.347 174.600 -0.147 0.000 1.016 51 S CA 1.193 59.441 58.200 0.081 0.000 0.974 51 S CB -0.192 63.028 63.200 0.032 0.000 0.786 51 S HN 0.284 nan 8.310 nan 0.000 0.492 52 F N 1.633 121.592 119.950 0.015 0.000 2.187 52 F HA 0.189 4.715 4.527 -0.001 0.000 0.295 52 F C 2.412 178.197 175.800 -0.026 0.000 1.091 52 F CA 0.834 58.825 58.000 -0.015 0.000 1.308 52 F CB -0.207 38.795 39.000 0.003 0.000 1.030 52 F HN 0.044 nan 8.300 nan 0.000 0.487 53 K N 0.173 120.695 120.400 0.203 0.000 2.147 53 K HA -0.185 4.134 4.320 -0.001 0.000 0.205 53 K C 1.743 178.359 176.600 0.027 0.000 1.049 53 K CA 1.182 57.539 56.287 0.118 0.000 0.936 53 K CB -1.006 31.573 32.500 0.132 0.000 0.722 53 K HN 0.418 nan 8.250 nan 0.000 0.446 54 N N 0.879 119.541 118.700 -0.062 0.000 2.109 54 N HA -0.123 4.617 4.740 -0.001 0.000 0.188 54 N C 1.985 177.328 175.510 -0.279 0.000 1.034 54 N CA 0.481 53.374 53.050 -0.262 0.000 0.846 54 N CB 0.129 38.160 38.487 -0.760 0.000 1.010 54 N HN 0.052 nan 8.380 nan 0.000 0.425 55 R N -0.163 120.169 120.500 -0.279 0.000 2.237 55 R HA -0.055 4.284 4.340 -0.001 0.000 0.219 55 R C 0.840 177.085 176.300 -0.092 0.000 1.080 55 R CA 1.050 57.025 56.100 -0.208 0.000 0.995 55 R CB -0.098 30.075 30.300 -0.212 0.000 0.875 55 R HN 0.494 nan 8.270 nan 0.000 0.462 56 G N -0.234 108.545 108.800 -0.035 0.000 2.157 56 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.248 56 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.248 56 G C -0.033 174.901 174.900 0.057 0.000 0.979 56 G CA 0.197 45.303 45.100 0.009 0.000 0.650 56 G HN 0.186 nan 8.290 nan 0.000 0.529 57 V N 1.002 120.988 119.914 0.119 0.000 2.530 57 V HA 0.426 4.546 4.120 -0.001 0.000 0.282 57 V C 0.881 177.084 176.094 0.183 0.000 1.048 57 V CA -0.271 62.139 62.300 0.184 0.000 0.997 57 V CB 1.695 33.703 31.823 0.310 0.000 0.987 57 V HN 0.456 nan 8.190 nan 0.000 0.477 58 E N 3.500 123.749 120.200 0.082 0.000 2.366 58 E HA 0.316 4.665 4.350 -0.001 0.000 0.266 58 E C -0.734 175.808 176.600 -0.097 0.000 1.051 58 E CA -0.575 55.835 56.400 0.017 0.000 0.884 58 E CB 0.847 30.557 29.700 0.017 0.000 1.006 58 E HN 0.603 nan 8.360 nan 0.000 0.417 59 I N 4.639 125.120 120.570 -0.149 0.000 2.276 59 I HA 0.219 4.388 4.170 -0.001 0.000 0.290 59 I C 0.837 176.901 176.117 -0.087 0.000 1.109 59 I CA -0.344 60.771 61.300 -0.308 0.000 1.229 59 I CB 0.728 38.492 38.000 -0.393 0.000 1.452 59 I HN 0.573 nan 8.210 nan 0.000 0.497 60 G N 4.097 112.842 108.800 -0.092 0.000 2.928 60 G HA2 0.152 4.112 3.960 -0.001 0.000 0.163 60 G HA3 0.152 4.112 3.960 -0.001 0.000 0.163 60 G C 0.670 175.561 174.900 -0.015 0.000 1.573 60 G CA -0.010 45.081 45.100 -0.015 0.000 1.084 60 G HN 0.552 nan 8.290 nan 0.000 0.569 61 E N 0.019 120.217 120.200 -0.004 0.000 2.042 61 E HA -0.039 4.311 4.350 -0.001 0.000 0.189 61 E C 2.056 178.650 176.600 -0.010 0.000 0.974 61 E CA 0.870 57.271 56.400 0.002 0.000 0.806 61 E CB 0.024 29.733 29.700 0.014 0.000 0.769 61 E HN 0.308 nan 8.360 nan 0.000 0.451 62 D N 1.272 121.670 120.400 -0.003 0.000 2.221 62 D HA -0.152 4.487 4.640 -0.001 0.000 0.204 62 D C 1.714 178.010 176.300 -0.007 0.000 0.982 62 D CA 1.151 55.156 54.000 0.007 0.000 0.857 62 D CB -0.281 40.531 40.800 0.019 0.000 0.934 62 D HN 0.177 nan 8.370 nan 0.000 0.475 63 A N 1.002 123.787 122.820 -0.059 0.000 1.855 63 A HA -0.133 4.187 4.320 -0.001 0.000 0.215 63 A C 2.134 179.639 177.584 -0.132 0.000 1.191 63 A CA 0.808 52.757 52.037 -0.145 0.000 0.613 63 A CB -0.496 18.281 19.000 -0.371 0.000 0.829 63 A HN 0.092 nan 8.150 nan 0.000 0.442 64 I N 0.592 121.082 120.570 -0.133 0.000 2.208 64 I HA -0.180 3.990 4.170 -0.001 0.000 0.245 64 I C 2.528 178.617 176.117 -0.047 0.000 1.097 64 I CA 1.793 63.025 61.300 -0.115 0.000 1.363 64 I CB -1.587 36.356 38.000 -0.095 0.000 1.051 64 I HN 0.226 nan 8.210 nan 0.000 0.413 65 S N 0.608 116.299 115.700 -0.016 0.000 2.399 65 S HA -0.113 4.357 4.470 -0.001 0.000 0.231 65 S C 2.204 176.817 174.600 0.021 0.000 1.022 65 S CA 1.380 59.590 58.200 0.017 0.000 0.983 65 S CB -0.095 63.125 63.200 0.034 0.000 0.803 65 S HN 0.424 nan 8.310 nan 0.000 0.480 66 S N 1.588 117.300 115.700 0.020 0.000 2.395 66 S HA 0.161 4.630 4.470 -0.001 0.000 0.225 66 S C 1.761 176.382 174.600 0.035 0.000 1.027 66 S CA 0.605 58.828 58.200 0.039 0.000 0.965 66 S CB -0.292 62.956 63.200 0.080 0.000 0.812 66 S HN 0.380 nan 8.310 nan 0.000 0.482 67 L N 1.112 122.348 121.223 0.023 0.000 2.141 67 L HA -0.066 4.273 4.340 -0.001 0.000 0.209 67 L C 2.713 179.578 176.870 -0.008 0.000 1.094 67 L CA 1.112 55.959 54.840 0.013 0.000 0.763 67 L CB -0.663 41.379 42.059 -0.027 0.000 0.908 67 L HN 0.314 nan 8.230 nan 0.000 0.437 68 A N 0.175 122.991 122.820 -0.006 0.000 1.897 68 A HA -0.025 4.294 4.320 -0.001 0.000 0.215 68 A C 2.528 180.118 177.584 0.008 0.000 1.181 68 A CA 1.281 53.323 52.037 0.007 0.000 0.620 68 A CB -0.569 18.445 19.000 0.022 0.000 0.821 68 A HN 0.345 nan 8.150 nan 0.000 0.443 69 A N -0.718 122.105 122.820 0.004 0.000 2.076 69 A HA -0.004 4.316 4.320 -0.001 0.000 0.220 69 A C 2.035 179.592 177.584 -0.045 0.000 1.160 69 A CA 1.602 53.628 52.037 -0.018 0.000 0.653 69 A CB -0.484 18.507 19.000 -0.015 0.000 0.801 69 A HN 0.492 nan 8.150 nan 0.000 0.455 70 L N -0.314 120.889 121.223 -0.033 0.000 1.988 70 L HA -0.099 4.241 4.340 -0.001 0.000 0.207 70 L C 2.352 179.192 176.870 -0.050 0.000 1.071 70 L CA 2.084 56.890 54.840 -0.055 0.000 0.744 70 L CB -0.590 41.437 42.059 -0.054 0.000 0.893 70 L HN 0.313 nan 8.230 nan 0.000 0.433 71 E N -0.198 119.989 120.200 -0.022 0.000 2.097 71 E HA -0.242 4.107 4.350 -0.001 0.000 0.196 71 E C 2.300 178.923 176.600 0.037 0.000 1.000 71 E CA 1.564 57.980 56.400 0.026 0.000 0.804 71 E CB -0.497 29.232 29.700 0.048 0.000 0.740 71 E HN 0.486 nan 8.360 nan 0.000 0.454 72 L N 0.304 121.528 121.223 0.001 0.000 1.978 72 L HA -0.259 4.081 4.340 -0.001 0.000 0.218 72 L C 2.624 179.455 176.870 -0.064 0.000 1.075 72 L CA 1.363 56.187 54.840 -0.026 0.000 0.767 72 L CB -0.969 41.065 42.059 -0.041 0.000 0.890 72 L HN 0.026 nan 8.230 nan 0.000 0.434 73 V N -0.645 119.217 119.914 -0.087 0.000 2.324 73 V HA -0.348 3.771 4.120 -0.001 0.000 0.250 73 V C 2.471 178.531 176.094 -0.057 0.000 1.060 73 V CA 2.320 64.554 62.300 -0.110 0.000 1.042 73 V CB -0.893 30.854 31.823 -0.126 0.000 0.650 73 V HN 0.524 nan 8.190 nan 0.000 0.450 74 H N -0.187 118.811 119.070 -0.119 0.000 2.357 74 H HA -0.129 4.427 4.556 -0.001 0.000 0.301 74 H C 1.860 177.140 175.328 -0.080 0.000 1.082 74 H CA 1.916 57.901 56.048 -0.104 0.000 1.342 74 H CB -0.179 29.513 29.762 -0.117 0.000 1.389 74 H HN 0.297 nan 8.280 nan 0.000 0.511 75 L N 0.251 121.388 121.223 -0.142 0.000 2.201 75 L HA 0.052 4.391 4.340 -0.001 0.000 0.212 75 L C 2.324 179.072 176.870 -0.203 0.000 1.105 75 L CA 1.723 56.450 54.840 -0.189 0.000 0.775 75 L CB -1.110 40.895 42.059 -0.091 0.000 0.913 75 L HN 0.374 nan 8.230 nan 0.000 0.440 76 A N -0.986 121.719 122.820 -0.191 0.000 1.930 76 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 76 A C 2.467 179.850 177.584 -0.334 0.000 1.175 76 A CA 1.806 53.684 52.037 -0.264 0.000 0.627 76 A CB -0.913 17.951 19.000 -0.226 0.000 0.815 76 A HN 0.636 nan 8.150 nan 0.000 0.443 77 S N 0.070 115.637 115.700 -0.222 0.000 2.371 77 S HA -0.036 4.434 4.470 -0.001 0.000 0.224 77 S C 1.911 176.437 174.600 -0.124 0.000 1.029 77 S CA 1.164 59.282 58.200 -0.137 0.000 0.978 77 S CB -0.788 62.365 63.200 -0.077 0.000 0.833 77 S HN 0.426 nan 8.310 nan 0.000 0.466 78 L N 1.028 122.118 121.223 -0.222 0.000 1.990 78 L HA -0.123 4.216 4.340 -0.001 0.000 0.213 78 L C 2.746 179.568 176.870 -0.079 0.000 1.072 78 L CA 1.488 56.225 54.840 -0.172 0.000 0.755 78 L CB -0.840 41.068 42.059 -0.251 0.000 0.889 78 L HN 0.309 nan 8.230 nan 0.000 0.432 79 L N -0.971 120.195 121.223 -0.096 0.000 1.970 79 L HA -0.301 4.038 4.340 -0.001 0.000 0.212 79 L C 2.529 179.450 176.870 0.085 0.000 1.071 79 L CA 1.662 56.485 54.840 -0.028 0.000 0.751 79 L CB -0.912 41.109 42.059 -0.064 0.000 0.889 79 L HN 0.338 nan 8.230 nan 0.000 0.432 80 H N -0.696 118.364 119.070 -0.016 0.000 2.518 80 H HA -0.177 4.378 4.556 -0.001 0.000 0.294 80 H C 1.523 176.851 175.328 0.000 0.000 1.083 80 H CA 0.738 56.785 56.048 -0.002 0.000 1.264 80 H CB 0.151 29.913 29.762 -0.001 0.000 1.370 80 H HN 0.461 nan 8.280 nan 0.000 0.560 81 D N 0.020 120.487 120.400 0.112 0.000 2.216 81 D HA -0.097 4.542 4.640 -0.001 0.000 0.208 81 D C 1.666 177.997 176.300 0.053 0.000 0.960 81 D CA 0.504 54.542 54.000 0.064 0.000 0.861 81 D CB -0.072 40.752 40.800 0.039 0.000 0.985 81 D HN 0.398 nan 8.370 nan 0.000 0.493 82 D N 0.996 121.425 120.400 0.049 0.000 2.084 82 D HA -0.125 4.514 4.640 -0.001 0.000 0.194 82 D C 2.197 178.531 176.300 0.057 0.000 0.990 82 D CA 0.590 54.618 54.000 0.046 0.000 0.826 82 D CB -0.288 40.535 40.800 0.038 0.000 0.971 82 D HN 0.006 nan 8.370 nan 0.000 0.453 83 V N 1.319 121.273 119.914 0.067 0.000 2.469 83 V HA -0.224 3.895 4.120 -0.001 0.000 0.251 83 V C 2.219 178.342 176.094 0.049 0.000 1.064 83 V CA 1.260 63.598 62.300 0.064 0.000 1.066 83 V CB -0.315 31.548 31.823 0.067 0.000 0.667 83 V HN 0.134 nan 8.190 nan 0.000 0.461 84 I N 0.011 120.607 120.570 0.043 0.000 2.193 84 I HA -0.122 4.048 4.170 -0.001 0.000 0.240 84 I C 2.064 178.203 176.117 0.038 0.000 1.084 84 I CA 1.807 63.126 61.300 0.032 0.000 1.365 84 I CB -0.597 37.418 38.000 0.025 0.000 1.064 84 I HN 0.289 nan 8.210 nan 0.000 0.410 85 D N 0.962 121.387 120.400 0.041 0.000 2.371 85 D HA -0.030 4.610 4.640 -0.001 0.000 0.221 85 D C 1.600 177.927 176.300 0.046 0.000 0.986 85 D CA 1.086 55.110 54.000 0.041 0.000 0.899 85 D CB -0.096 40.727 40.800 0.039 0.000 0.902 85 D HN 0.513 nan 8.370 nan 0.000 0.530 86 G N 1.108 109.939 108.800 0.052 0.000 2.203 86 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.263 86 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.263 86 G C 0.559 175.491 174.900 0.054 0.000 1.012 86 G CA 0.354 45.491 45.100 0.061 0.000 0.749 86 G HN 0.625 nan 8.290 nan 0.000 0.512 87 A N -0.660 122.188 122.820 0.045 0.000 2.483 87 A HA 0.624 4.944 4.320 -0.001 0.000 0.238 87 A C 1.323 178.901 177.584 -0.011 0.000 1.070 87 A CA 1.170 53.229 52.037 0.036 0.000 0.770 87 A CB 0.275 19.303 19.000 0.047 0.000 1.008 87 A HN 0.721 nan 8.150 nan 0.000 0.497 88 R N 0.359 120.816 120.500 -0.071 0.000 2.254 88 R HA 0.222 4.561 4.340 -0.001 0.000 0.193 88 R C -1.037 174.908 176.300 -0.592 0.000 0.929 88 R CA 0.357 56.199 56.100 -0.430 0.000 1.038 88 R CB 0.235 30.102 30.300 -0.722 0.000 1.009 88 R HN 0.607 nan 8.270 nan 0.000 0.512 89 F N 0.834 120.710 119.950 -0.124 0.000 2.499 89 F HA 0.379 4.906 4.527 -0.001 0.000 0.333 89 F C -0.177 175.601 175.800 -0.036 0.000 1.138 89 F CA -1.171 56.783 58.000 -0.077 0.000 0.945 89 F CB 1.681 40.633 39.000 -0.080 0.000 1.181 89 F HN -0.238 nan 8.300 nan 0.000 0.435 90 R N 3.954 124.518 120.500 0.106 0.000 2.755 90 R HA 0.439 4.779 4.340 -0.001 0.000 0.268 90 R C -0.177 176.173 176.300 0.083 0.000 1.295 90 R CA -0.669 55.474 56.100 0.072 0.000 1.379 90 R CB -0.431 29.884 30.300 0.024 0.000 1.170 90 R HN 0.673 nan 8.270 nan 0.000 0.584 91 R N 2.729 123.287 120.500 0.096 0.000 3.209 91 R HA -0.208 4.132 4.340 -0.001 0.000 0.252 91 R C 0.642 176.996 176.300 0.090 0.000 0.958 91 R CA 0.666 56.815 56.100 0.082 0.000 0.651 91 R CB -1.951 28.393 30.300 0.074 0.000 1.142 91 R HN 1.049 nan 8.270 nan 0.000 0.441 92 G N -0.624 108.248 108.800 0.122 0.000 2.268 92 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.240 92 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.240 92 G C 0.145 175.159 174.900 0.190 0.000 1.010 92 G CA 0.747 45.926 45.100 0.132 0.000 0.618 92 G HN 0.453 nan 8.290 nan 0.000 0.516 93 K N 0.987 121.476 120.400 0.149 0.000 2.208 93 K HA 0.547 4.867 4.320 -0.001 0.000 0.247 93 K C -0.169 176.434 176.600 0.006 0.000 0.953 93 K CA -0.699 55.639 56.287 0.085 0.000 0.837 93 K CB 1.095 33.614 32.500 0.032 0.000 1.131 93 K HN 0.260 nan 8.250 nan 0.000 0.431 94 E N 1.682 121.824 120.200 -0.097 0.000 2.344 94 E HA 0.016 4.365 4.350 -0.001 0.000 0.270 94 E C -0.159 176.398 176.600 -0.072 0.000 1.021 94 E CA -0.195 56.058 56.400 -0.245 0.000 0.887 94 E CB 0.860 30.451 29.700 -0.181 0.000 0.997 94 E HN 0.628 nan 8.360 nan 0.000 0.429 95 T N 0.065 114.576 114.554 -0.072 0.000 2.748 95 T HA 0.074 4.424 4.350 -0.001 0.000 0.304 95 T C 1.380 176.150 174.700 0.116 0.000 1.041 95 T CA -0.769 61.345 62.100 0.023 0.000 1.033 95 T CB 0.574 69.458 68.868 0.026 0.000 0.995 95 T HN 0.269 nan 8.240 nan 0.000 0.536 96 I N 2.288 122.920 120.570 0.104 0.000 2.333 96 I HA -0.072 4.098 4.170 -0.001 0.000 0.246 96 I C 2.376 178.619 176.117 0.210 0.000 1.106 96 I CA 1.377 62.782 61.300 0.175 0.000 1.411 96 I CB -1.899 36.125 38.000 0.040 0.000 1.082 96 I HN 0.827 nan 8.210 nan 0.000 0.420 97 N N 1.233 120.020 118.700 0.145 0.000 2.348 97 N HA -0.267 4.472 4.740 -0.001 0.000 0.185 97 N C 1.708 177.301 175.510 0.139 0.000 1.019 97 N CA 1.281 54.409 53.050 0.130 0.000 0.880 97 N CB -0.974 37.578 38.487 0.107 0.000 0.965 97 N HN 0.337 nan 8.380 nan 0.000 0.437 98 F N 0.468 120.417 119.950 -0.003 0.000 2.262 98 F HA 0.328 4.855 4.527 -0.001 0.000 0.292 98 F C 2.016 177.765 175.800 -0.084 0.000 1.081 98 F CA 0.652 58.620 58.000 -0.054 0.000 1.355 98 F CB 0.018 38.950 39.000 -0.113 0.000 1.069 98 F HN -0.041 nan 8.300 nan 0.000 0.506 99 M N -1.620 117.892 119.600 -0.147 0.000 2.447 99 M HA -0.041 4.439 4.480 -0.001 0.000 0.264 99 M C 0.404 176.309 176.300 -0.659 0.000 1.095 99 M CA 1.276 56.316 55.300 -0.432 0.000 1.125 99 M CB 0.014 32.476 32.600 -0.230 0.000 1.389 99 M HN 0.163 nan 8.290 nan 0.000 0.459 100 Y N -0.599 119.639 120.300 -0.104 0.000 2.610 100 Y HA 0.491 5.040 4.550 -0.001 0.000 0.254 100 Y C 0.903 176.774 175.900 -0.049 0.000 1.110 100 Y CA -0.095 57.965 58.100 -0.067 0.000 1.238 100 Y CB 0.495 38.938 38.460 -0.028 0.000 1.322 100 Y HN 0.216 nan 8.280 nan 0.000 0.547 101 G N 0.586 109.423 108.800 0.061 0.000 2.663 101 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.686 101 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.686 101 G C -0.337 174.606 174.900 0.073 0.000 1.288 101 G CA -0.253 44.873 45.100 0.043 0.000 0.836 101 G HN 0.053 nan 8.290 nan 0.000 0.584 102 D N 0.207 120.639 120.400 0.054 0.000 2.081 102 D HA -0.079 4.560 4.640 -0.001 0.000 0.194 102 D C 2.299 178.631 176.300 0.054 0.000 0.986 102 D CA 1.547 55.579 54.000 0.054 0.000 0.837 102 D CB -0.284 40.539 40.800 0.038 0.000 0.985 102 D HN 0.642 nan 8.370 nan 0.000 0.448 103 K N 0.633 121.058 120.400 0.042 0.000 2.107 103 K HA -0.247 4.073 4.320 -0.001 0.000 0.211 103 K C 1.976 178.610 176.600 0.057 0.000 1.049 103 K CA 1.726 58.037 56.287 0.040 0.000 0.927 103 K CB -0.174 32.345 32.500 0.032 0.000 0.714 103 K HN 0.102 nan 8.250 nan 0.000 0.452 104 A N 0.788 123.650 122.820 0.071 0.000 1.858 104 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 104 A C 2.359 179.992 177.584 0.082 0.000 1.190 104 A CA 2.011 54.096 52.037 0.080 0.000 0.617 104 A CB -0.999 18.072 19.000 0.119 0.000 0.827 104 A HN 0.514 nan 8.150 nan 0.000 0.443 105 A N -0.482 122.392 122.820 0.090 0.000 1.883 105 A HA -0.069 4.251 4.320 -0.001 0.000 0.217 105 A C 2.249 179.911 177.584 0.130 0.000 1.186 105 A CA 2.072 54.164 52.037 0.092 0.000 0.624 105 A CB -1.153 17.904 19.000 0.094 0.000 0.822 105 A HN 0.481 nan 8.150 nan 0.000 0.444 106 V N -0.065 119.921 119.914 0.120 0.000 2.287 106 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 106 V C 3.054 179.256 176.094 0.179 0.000 1.053 106 V CA 2.052 64.436 62.300 0.140 0.000 1.027 106 V CB -1.441 30.393 31.823 0.020 0.000 0.646 106 V HN 0.641 nan 8.190 nan 0.000 0.447 107 A N 0.101 122.991 122.820 0.116 0.000 1.908 107 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 107 A C 2.452 180.117 177.584 0.135 0.000 1.181 107 A CA 2.353 54.450 52.037 0.101 0.000 0.627 107 A CB -0.872 18.169 19.000 0.069 0.000 0.818 107 A HN 0.599 nan 8.150 nan 0.000 0.445 108 A N -0.487 122.440 122.820 0.178 0.000 1.877 108 A HA 0.100 4.420 4.320 -0.001 0.000 0.216 108 A C 2.487 180.209 177.584 0.231 0.000 1.186 108 A CA 2.085 54.304 52.037 0.303 0.000 0.620 108 A CB -1.561 17.541 19.000 0.170 0.000 0.822 108 A HN 0.807 nan 8.150 nan 0.000 0.443 109 G N -0.072 108.803 108.800 0.126 0.000 2.491 109 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.218 109 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.218 109 G C 1.235 176.083 174.900 -0.086 0.000 1.180 109 G CA 1.264 46.297 45.100 -0.111 0.000 0.774 109 G HN 0.509 nan 8.290 nan 0.000 0.562 110 D N 0.073 120.560 120.400 0.144 0.000 2.123 110 D HA -0.104 4.536 4.640 -0.001 0.000 0.196 110 D C 2.435 178.742 176.300 0.011 0.000 0.992 110 D CA 0.844 54.910 54.000 0.110 0.000 0.833 110 D CB -0.173 40.708 40.800 0.136 0.000 0.954 110 D HN 0.226 nan 8.370 nan 0.000 0.455 111 L N 0.876 122.088 121.223 -0.018 0.000 2.083 111 L HA -0.129 4.210 4.340 -0.001 0.000 0.209 111 L C 2.303 179.070 176.870 -0.172 0.000 1.083 111 L CA 1.105 55.835 54.840 -0.182 0.000 0.752 111 L CB -0.300 41.530 42.059 -0.381 0.000 0.899 111 L HN -0.155 nan 8.230 nan 0.000 0.433 112 V N -0.692 119.246 119.914 0.039 0.000 2.490 112 V HA -0.251 3.868 4.120 -0.001 0.000 0.250 112 V C 2.393 178.439 176.094 -0.079 0.000 1.061 112 V CA 1.586 63.919 62.300 0.055 0.000 1.064 112 V CB -0.601 31.249 31.823 0.045 0.000 0.670 112 V HN 0.464 nan 8.190 nan 0.000 0.461 113 L N -0.123 121.048 121.223 -0.088 0.000 2.072 113 L HA -0.043 4.297 4.340 -0.001 0.000 0.205 113 L C 2.362 179.210 176.870 -0.037 0.000 1.079 113 L CA 1.702 56.484 54.840 -0.097 0.000 0.752 113 L CB -0.431 41.625 42.059 -0.006 0.000 0.906 113 L HN 0.124 nan 8.230 nan 0.000 0.436 114 V N -0.071 119.841 119.914 -0.003 0.000 2.332 114 V HA -0.303 3.817 4.120 -0.001 0.000 0.248 114 V C 2.781 178.773 176.094 -0.170 0.000 1.055 114 V CA 1.855 64.162 62.300 0.012 0.000 1.038 114 V CB -1.281 30.445 31.823 -0.162 0.000 0.651 114 V HN 0.748 nan 8.190 nan 0.000 0.450 115 S N 0.996 116.427 115.700 -0.448 0.000 2.400 115 S HA -0.173 4.296 4.470 -0.001 0.000 0.232 115 S C 2.044 176.577 174.600 -0.113 0.000 1.025 115 S CA 1.389 59.280 58.200 -0.516 0.000 0.993 115 S CB -0.521 62.427 63.200 -0.419 0.000 0.808 115 S HN 0.604 nan 8.310 nan 0.000 0.478 116 A N 1.502 124.248 122.820 -0.123 0.000 1.841 116 A HA 0.148 4.468 4.320 -0.001 0.000 0.214 116 A C 1.921 179.452 177.584 -0.088 0.000 1.195 116 A CA 1.312 53.263 52.037 -0.144 0.000 0.611 116 A CB -1.275 17.542 19.000 -0.304 0.000 0.835 116 A HN 0.524 nan 8.150 nan 0.000 0.443 117 F N -0.673 119.273 119.950 -0.007 0.000 2.091 117 F HA -0.283 4.243 4.527 -0.001 0.000 0.299 117 F C 2.569 178.395 175.800 0.043 0.000 1.103 117 F CA 1.881 59.886 58.000 0.008 0.000 1.228 117 F CB -0.503 38.492 39.000 -0.007 0.000 0.984 117 F HN 0.427 nan 8.300 nan 0.000 0.477 118 H N 0.289 119.466 119.070 0.179 0.000 2.387 118 H HA -0.140 4.415 4.556 -0.001 0.000 0.299 118 H C 2.004 177.408 175.328 0.127 0.000 1.099 118 H CA 2.054 58.193 56.048 0.150 0.000 1.315 118 H CB -0.330 29.551 29.762 0.197 0.000 1.380 118 H HN 0.195 nan 8.280 nan 0.000 0.513 119 T N 0.422 115.148 114.554 0.286 0.000 2.777 119 T HA -0.077 4.272 4.350 -0.001 0.000 0.266 119 T C 2.392 177.152 174.700 0.101 0.000 1.040 119 T CA 1.275 63.495 62.100 0.200 0.000 1.141 119 T CB -0.409 68.537 68.868 0.130 0.000 0.868 119 T HN 0.137 nan 8.240 nan 0.000 0.444 120 V N 1.603 121.562 119.914 0.075 0.000 2.407 120 V HA -0.152 3.968 4.120 -0.001 0.000 0.248 120 V C 2.610 178.728 176.094 0.041 0.000 1.055 120 V CA 1.883 64.215 62.300 0.052 0.000 1.049 120 V CB -0.624 31.232 31.823 0.054 0.000 0.662 120 V HN 0.426 nan 8.190 nan 0.000 0.455 121 E N 0.714 120.930 120.200 0.027 0.000 2.051 121 E HA -0.224 4.125 4.350 -0.001 0.000 0.192 121 E C 2.150 178.721 176.600 -0.048 0.000 0.991 121 E CA 1.529 57.912 56.400 -0.027 0.000 0.799 121 E CB -0.301 29.341 29.700 -0.096 0.000 0.748 121 E HN 0.519 nan 8.360 nan 0.000 0.449 122 E N 0.269 120.431 120.200 -0.063 0.000 2.209 122 E HA -0.174 4.175 4.350 -0.001 0.000 0.196 122 E C 1.962 178.566 176.600 0.007 0.000 0.993 122 E CA 1.001 57.385 56.400 -0.028 0.000 0.819 122 E CB -0.476 29.239 29.700 0.025 0.000 0.745 122 E HN 0.411 nan 8.360 nan 0.000 0.477 123 A N 0.223 123.055 122.820 0.019 0.000 1.917 123 A HA -0.094 4.225 4.320 -0.001 0.000 0.219 123 A C 2.117 179.711 177.584 0.016 0.000 1.182 123 A CA 2.670 54.721 52.037 0.024 0.000 0.633 123 A CB -0.648 18.370 19.000 0.031 0.000 0.819 123 A HN 0.390 nan 8.150 nan 0.000 0.448 124 G N -1.688 107.118 108.800 0.009 0.000 2.217 124 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.246 124 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.246 124 G C 0.260 175.164 174.900 0.008 0.000 0.990 124 G CA 0.356 45.459 45.100 0.005 0.000 0.627 124 G HN 0.720 nan 8.290 nan 0.000 0.522 125 N N 1.375 120.083 118.700 0.014 0.000 2.399 125 N HA 0.183 4.922 4.740 -0.001 0.000 0.259 125 N C 1.382 176.899 175.510 0.011 0.000 1.160 125 N CA 0.343 53.401 53.050 0.014 0.000 0.946 125 N CB 0.254 38.754 38.487 0.021 0.000 1.156 125 N HN 0.340 nan 8.380 nan 0.000 0.489 126 N N 3.436 122.139 118.700 0.005 0.000 2.007 126 N HA -0.197 4.543 4.740 -0.001 0.000 0.197 126 N C 1.224 176.734 175.510 0.001 0.000 1.050 126 N CA 1.840 54.892 53.050 0.003 0.000 0.856 126 N CB 0.013 38.499 38.487 -0.001 0.000 1.050 126 N HN 0.561 nan 8.380 nan 0.000 0.423 127 K N 0.224 120.622 120.400 -0.005 0.000 2.089 127 K HA -0.137 4.182 4.320 -0.001 0.000 0.210 127 K C 2.005 178.597 176.600 -0.013 0.000 1.048 127 K CA 1.437 57.716 56.287 -0.014 0.000 0.926 127 K CB -0.278 32.212 32.500 -0.018 0.000 0.714 127 K HN 0.233 nan 8.250 nan 0.000 0.448 128 A N 1.448 124.267 122.820 -0.002 0.000 1.969 128 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 128 A C 2.115 179.705 177.584 0.010 0.000 1.169 128 A CA 1.352 53.391 52.037 0.003 0.000 0.635 128 A CB -0.403 18.607 19.000 0.018 0.000 0.810 128 A HN 0.253 nan 8.150 nan 0.000 0.445 129 R N -0.469 120.042 120.500 0.019 0.000 2.062 129 R HA -0.066 4.273 4.340 -0.001 0.000 0.231 129 R C 2.386 178.714 176.300 0.046 0.000 1.136 129 R CA 1.383 57.507 56.100 0.040 0.000 0.948 129 R CB -0.262 30.062 30.300 0.040 0.000 0.845 129 R HN 0.473 nan 8.270 nan 0.000 0.430 130 R N 0.015 120.528 120.500 0.022 0.000 2.096 130 R HA -0.081 4.259 4.340 -0.001 0.000 0.235 130 R C 2.346 178.645 176.300 -0.001 0.000 1.127 130 R CA 1.241 57.350 56.100 0.016 0.000 0.968 130 R CB -0.362 29.936 30.300 -0.004 0.000 0.861 130 R HN 0.290 nan 8.270 nan 0.000 0.440 131 A N 1.482 124.287 122.820 -0.025 0.000 1.873 131 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 131 A C 2.408 179.971 177.584 -0.036 0.000 1.193 131 A CA 1.967 53.967 52.037 -0.062 0.000 0.629 131 A CB -0.773 18.182 19.000 -0.074 0.000 0.826 131 A HN 0.413 nan 8.150 nan 0.000 0.447 132 A N -0.616 122.198 122.820 -0.011 0.000 1.877 132 A HA -0.047 4.272 4.320 -0.001 0.000 0.216 132 A C 2.157 179.751 177.584 0.016 0.000 1.186 132 A CA 1.815 53.842 52.037 -0.017 0.000 0.620 132 A CB -0.723 18.254 19.000 -0.038 0.000 0.822 132 A HN 0.840 nan 8.150 nan 0.000 0.443 133 L N 0.820 122.096 121.223 0.089 0.000 2.042 133 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 133 L C 2.038 178.967 176.870 0.098 0.000 1.076 133 L CA 2.560 57.506 54.840 0.176 0.000 0.749 133 L CB -0.846 41.315 42.059 0.170 0.000 0.893 133 L HN 0.538 nan 8.230 nan 0.000 0.432 134 N N -0.606 118.120 118.700 0.043 0.000 2.188 134 N HA -0.143 4.596 4.740 -0.001 0.000 0.184 134 N C 1.737 177.266 175.510 0.032 0.000 1.018 134 N CA 1.672 54.735 53.050 0.022 0.000 0.858 134 N CB 0.093 38.566 38.487 -0.023 0.000 0.989 134 N HN 0.343 nan 8.380 nan 0.000 0.426 135 V N 1.802 121.733 119.914 0.028 0.000 2.307 135 V HA -0.172 3.947 4.120 -0.001 0.000 0.245 135 V C 2.440 178.560 176.094 0.043 0.000 1.045 135 V CA 1.151 63.482 62.300 0.052 0.000 1.024 135 V CB -0.363 31.488 31.823 0.048 0.000 0.651 135 V HN 0.251 nan 8.190 nan 0.000 0.449 136 I N 0.900 121.486 120.570 0.028 0.000 2.264 136 I HA -0.201 3.968 4.170 -0.001 0.000 0.248 136 I C 2.566 178.724 176.117 0.067 0.000 1.111 136 I CA 1.724 63.042 61.300 0.031 0.000 1.382 136 I CB -0.948 37.069 38.000 0.029 0.000 1.060 136 I HN 0.426 nan 8.210 nan 0.000 0.418 137 G N 0.969 109.816 108.800 0.078 0.000 2.418 137 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.217 137 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.217 137 G C 1.739 176.672 174.900 0.055 0.000 1.158 137 G CA 0.506 45.648 45.100 0.070 0.000 0.771 137 G HN 0.332 nan 8.290 nan 0.000 0.545 138 K N -0.321 120.111 120.400 0.053 0.000 2.097 138 K HA 0.070 4.390 4.320 -0.001 0.000 0.205 138 K C 2.648 179.274 176.600 0.044 0.000 1.050 138 K CA 0.993 57.310 56.287 0.050 0.000 0.938 138 K CB -0.219 32.320 32.500 0.064 0.000 0.718 138 K HN 0.304 nan 8.250 nan 0.000 0.442 139 M N 0.405 120.032 119.600 0.045 0.000 2.086 139 M HA -0.165 4.314 4.480 -0.001 0.000 0.261 139 M C 2.236 178.561 176.300 0.042 0.000 1.067 139 M CA 1.577 56.901 55.300 0.040 0.000 1.116 139 M CB -0.245 32.376 32.600 0.035 0.000 1.348 139 M HN 0.010 nan 8.290 nan 0.000 0.407 140 S N -0.106 115.624 115.700 0.050 0.000 2.402 140 S HA -0.156 4.313 4.470 -0.001 0.000 0.229 140 S C 1.732 176.355 174.600 0.039 0.000 1.021 140 S CA 1.224 59.456 58.200 0.053 0.000 0.974 140 S CB -0.304 62.934 63.200 0.065 0.000 0.800 140 S HN 0.471 nan 8.310 nan 0.000 0.484 141 E N 1.454 121.676 120.200 0.036 0.000 2.015 141 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 141 E C 2.262 178.874 176.600 0.021 0.000 0.991 141 E CA 0.944 57.360 56.400 0.027 0.000 0.802 141 E CB -0.297 29.420 29.700 0.028 0.000 0.759 141 E HN 0.423 nan 8.360 nan 0.000 0.447 142 A N 1.489 124.321 122.820 0.019 0.000 1.859 142 A HA -0.308 4.011 4.320 -0.001 0.000 0.217 142 A C 2.094 179.682 177.584 0.008 0.000 1.198 142 A CA 2.081 54.124 52.037 0.009 0.000 0.629 142 A CB -0.939 18.062 19.000 0.003 0.000 0.830 142 A HN 0.527 nan 8.150 nan 0.000 0.446 143 E N -0.951 119.258 120.200 0.015 0.000 2.219 143 E HA -0.224 4.126 4.350 -0.001 0.000 0.198 143 E C 1.779 178.383 176.600 0.006 0.000 0.998 143 E CA 1.355 57.763 56.400 0.014 0.000 0.818 143 E CB -0.160 29.557 29.700 0.028 0.000 0.741 143 E HN 0.495 nan 8.360 nan 0.000 0.477 144 L N 0.194 121.422 121.223 0.009 0.000 2.068 144 L HA -0.041 4.299 4.340 -0.001 0.000 0.204 144 L C 1.917 178.785 176.870 -0.002 0.000 1.076 144 L CA 1.230 56.072 54.840 0.003 0.000 0.753 144 L CB -0.275 41.789 42.059 0.009 0.000 0.910 144 L HN 0.125 nan 8.230 nan 0.000 0.439 145 I N 0.082 120.654 120.570 0.003 0.000 2.700 145 I HA -0.212 3.957 4.170 -0.001 0.000 0.261 145 I C 2.454 178.570 176.117 -0.002 0.000 1.219 145 I CA 1.138 62.441 61.300 0.004 0.000 1.463 145 I CB -0.667 37.339 38.000 0.010 0.000 1.092 145 I HN 0.467 nan 8.210 nan 0.000 0.452 146 E N -0.080 120.116 120.200 -0.007 0.000 2.285 146 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 146 E C 1.790 178.363 176.600 -0.044 0.000 0.997 146 E CA 0.616 57.008 56.400 -0.013 0.000 0.845 146 E CB 0.248 29.944 29.700 -0.007 0.000 0.782 146 E HN 0.393 nan 8.360 nan 0.000 0.491 147 Q N -0.147 119.624 119.800 -0.048 0.000 2.339 147 Q HA 0.079 4.419 4.340 -0.001 0.000 0.205 147 Q C 2.202 178.149 176.000 -0.088 0.000 0.925 147 Q CA 0.384 56.136 55.803 -0.084 0.000 0.898 147 Q CB 0.237 28.940 28.738 -0.058 0.000 1.013 147 Q HN 0.378 nan 8.270 nan 0.000 0.504 148 L N 0.883 122.081 121.223 -0.043 0.000 2.217 148 L HA -0.024 4.316 4.340 -0.001 0.000 0.211 148 L C 1.558 178.418 176.870 -0.017 0.000 1.107 148 L CA 1.197 56.024 54.840 -0.021 0.000 0.783 148 L CB -0.285 41.774 42.059 0.001 0.000 0.919 148 L HN 0.099 nan 8.230 nan 0.000 0.442 149 S N -1.187 114.498 115.700 -0.025 0.000 2.573 149 S HA 0.108 4.578 4.470 -0.001 0.000 0.244 149 S C 1.501 176.068 174.600 -0.055 0.000 0.984 149 S CA -0.555 57.647 58.200 0.002 0.000 1.001 149 S CB 0.081 63.297 63.200 0.026 0.000 0.788 149 S HN 0.235 nan 8.310 nan 0.000 0.456 150 R N 0.924 121.311 120.500 -0.188 0.000 2.162 150 R HA -0.199 4.140 4.340 -0.001 0.000 0.245 150 R C 0.323 176.254 176.300 -0.616 0.000 1.129 150 R CA 2.303 58.091 56.100 -0.520 0.000 0.940 150 R CB -0.263 29.553 30.300 -0.807 0.000 0.875 150 R HN 0.683 nan 8.270 nan 0.000 0.437 151 Y N -0.848 119.468 120.300 0.027 0.000 2.706 151 Y HA 0.370 4.919 4.550 -0.001 0.000 0.255 151 Y C -0.500 175.610 175.900 0.350 0.000 1.163 151 Y CA -0.594 57.580 58.100 0.122 0.000 1.174 151 Y CB 0.745 39.146 38.460 -0.097 0.000 1.200 151 Y HN -0.208 nan 8.280 nan 0.000 0.544 152 K N 2.984 123.614 120.400 0.384 0.000 2.206 152 K HA 0.321 4.641 4.320 -0.001 0.000 0.264 152 K C -2.802 174.012 176.600 0.357 0.000 0.967 152 K CA -2.098 54.409 56.287 0.367 0.000 0.844 152 K CB 1.285 33.907 32.500 0.203 0.000 1.099 152 K HN -0.130 nan 8.250 nan 0.000 0.441 153 P HA 0.001 nan 4.420 nan 0.000 0.264 153 P C -0.311 177.035 177.300 0.077 0.000 1.229 153 P CA 0.113 63.303 63.100 0.151 0.000 0.780 153 P CB 0.029 31.867 31.700 0.230 0.000 0.808 154 I N 1.295 121.876 120.570 0.018 0.000 2.797 154 I HA 0.540 4.709 4.170 -0.001 0.000 0.310 154 I C 0.635 176.765 176.117 0.021 0.000 0.990 154 I CA -0.833 60.490 61.300 0.038 0.000 1.228 154 I CB 1.292 39.327 38.000 0.058 0.000 1.406 154 I HN 0.216 nan 8.210 nan 0.000 0.534 155 T N -0.031 114.549 114.554 0.043 0.000 2.897 155 T HA 0.315 4.664 4.350 -0.001 0.000 0.278 155 T C 0.732 175.471 174.700 0.065 0.000 0.981 155 T CA -0.646 61.475 62.100 0.035 0.000 0.973 155 T CB 1.702 70.592 68.868 0.037 0.000 1.092 155 T HN 0.722 nan 8.240 nan 0.000 0.543 156 K N 0.176 120.605 120.400 0.049 0.000 2.152 156 K HA -0.071 4.248 4.320 -0.001 0.000 0.206 156 K C 2.070 178.753 176.600 0.139 0.000 1.048 156 K CA 1.373 57.716 56.287 0.093 0.000 0.933 156 K CB -0.440 32.092 32.500 0.053 0.000 0.721 156 K HN 0.680 nan 8.250 nan 0.000 0.447 157 E N 0.467 120.721 120.200 0.089 0.000 2.028 157 E HA -0.110 4.240 4.350 -0.001 0.000 0.190 157 E C 1.692 178.339 176.600 0.079 0.000 0.984 157 E CA 1.518 57.962 56.400 0.073 0.000 0.800 157 E CB -0.003 29.726 29.700 0.048 0.000 0.758 157 E HN 0.369 nan 8.360 nan 0.000 0.448 158 E N -0.625 119.625 120.200 0.083 0.000 2.118 158 E HA -0.240 4.110 4.350 -0.001 0.000 0.195 158 E C 1.907 178.565 176.600 0.096 0.000 0.992 158 E CA 1.074 57.519 56.400 0.075 0.000 0.804 158 E CB -0.308 29.436 29.700 0.072 0.000 0.741 158 E HN 0.307 nan 8.360 nan 0.000 0.458 159 Y N 1.895 122.205 120.300 0.016 0.000 2.097 159 Y HA -0.254 4.295 4.550 -0.001 0.000 0.282 159 Y C 1.985 177.898 175.900 0.021 0.000 1.152 159 Y CA 1.533 59.646 58.100 0.022 0.000 1.136 159 Y CB -0.405 38.079 38.460 0.040 0.000 0.975 159 Y HN -0.072 nan 8.280 nan 0.000 0.498 160 L N -0.103 121.095 121.223 -0.042 0.000 1.989 160 L HA -0.290 4.050 4.340 -0.001 0.000 0.211 160 L C 2.600 179.390 176.870 -0.134 0.000 1.071 160 L CA 1.921 56.680 54.840 -0.136 0.000 0.749 160 L CB -0.695 41.359 42.059 -0.007 0.000 0.890 160 L HN 0.122 nan 8.230 nan 0.000 0.431 161 R N -0.176 120.290 120.500 -0.056 0.000 2.211 161 R HA -0.164 4.176 4.340 -0.001 0.000 0.240 161 R C 2.067 178.334 176.300 -0.056 0.000 1.144 161 R CA 1.215 57.293 56.100 -0.036 0.000 0.992 161 R CB -0.323 29.975 30.300 -0.004 0.000 0.869 161 R HN 0.466 nan 8.270 nan 0.000 0.462 162 I N -0.541 119.967 120.570 -0.104 0.000 2.512 162 I HA -0.152 4.018 4.170 -0.001 0.000 0.247 162 I C 2.293 178.324 176.117 -0.143 0.000 1.094 162 I CA 0.531 61.769 61.300 -0.103 0.000 1.427 162 I CB -0.213 37.730 38.000 -0.095 0.000 1.149 162 I HN -0.013 nan 8.210 nan 0.000 0.438 163 V N -1.083 118.660 119.914 -0.285 0.000 2.626 163 V HA -0.167 3.952 4.120 -0.001 0.000 0.252 163 V C 1.920 177.938 176.094 -0.127 0.000 1.067 163 V CA 1.559 63.705 62.300 -0.256 0.000 1.081 163 V CB -0.930 30.610 31.823 -0.471 0.000 0.686 163 V HN 0.418 nan 8.190 nan 0.000 0.468 164 E N 1.362 121.492 120.200 -0.118 0.000 2.152 164 E HA 0.026 4.376 4.350 -0.001 0.000 0.192 164 E C 2.271 178.859 176.600 -0.019 0.000 0.983 164 E CA 1.093 57.454 56.400 -0.065 0.000 0.818 164 E CB -0.345 29.317 29.700 -0.062 0.000 0.758 164 E HN 0.716 nan 8.360 nan 0.000 0.467 165 G N 1.981 110.773 108.800 -0.014 0.000 2.492 165 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.214 165 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.214 165 G C 1.536 176.451 174.900 0.025 0.000 1.147 165 G CA 0.426 45.537 45.100 0.018 0.000 0.809 165 G HN 0.194 nan 8.290 nan 0.000 0.533 166 K N -0.862 119.547 120.400 0.014 0.000 2.334 166 K HA 0.305 4.624 4.320 -0.001 0.000 0.195 166 K C 1.859 178.494 176.600 0.059 0.000 1.045 166 K CA 1.229 57.535 56.287 0.032 0.000 1.004 166 K CB 0.266 32.779 32.500 0.023 0.000 0.837 166 K HN 0.127 nan 8.250 nan 0.000 0.510 167 S N -0.795 114.947 115.700 0.070 0.000 2.663 167 S HA 0.230 4.700 4.470 -0.001 0.000 0.247 167 S C 1.670 176.399 174.600 0.214 0.000 1.074 167 S CA 0.165 58.458 58.200 0.154 0.000 0.955 167 S CB 0.283 63.597 63.200 0.191 0.000 0.901 167 S HN 0.457 nan 8.310 nan 0.000 0.505 168 G N 1.499 110.365 108.800 0.109 0.000 2.404 168 G HA2 0.178 4.138 3.960 -0.001 0.000 0.213 168 G HA3 0.178 4.138 3.960 -0.001 0.000 0.213 168 G C 1.676 176.605 174.900 0.048 0.000 1.189 168 G CA 0.814 45.963 45.100 0.081 0.000 0.796 168 G HN 0.614 nan 8.290 nan 0.000 0.532 169 A N 0.802 123.639 122.820 0.029 0.000 1.896 169 A HA -0.174 4.146 4.320 -0.001 0.000 0.220 169 A C 2.391 180.041 177.584 0.110 0.000 1.206 169 A CA 2.124 54.215 52.037 0.090 0.000 0.647 169 A CB -0.767 18.312 19.000 0.131 0.000 0.828 169 A HN 0.521 nan 8.150 nan 0.000 0.455 170 L N -1.916 119.325 121.223 0.030 0.000 2.079 170 L HA -0.089 4.250 4.340 -0.001 0.000 0.210 170 L C 2.145 178.941 176.870 -0.123 0.000 1.081 170 L CA 1.825 56.623 54.840 -0.071 0.000 0.752 170 L CB -0.764 41.186 42.059 -0.181 0.000 0.896 170 L HN 0.357 nan 8.230 nan 0.000 0.433 171 F N -0.443 119.467 119.950 -0.066 0.000 2.325 171 F HA 0.022 4.549 4.527 -0.001 0.000 0.299 171 F C 2.359 178.114 175.800 -0.075 0.000 1.090 171 F CA 1.151 59.091 58.000 -0.099 0.000 1.392 171 F CB -1.063 37.855 39.000 -0.137 0.000 1.053 171 F HN 0.170 nan 8.300 nan 0.000 0.521 172 G N -0.345 108.502 108.800 0.079 0.000 2.394 172 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.214 172 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.214 172 G C 1.604 176.670 174.900 0.276 0.000 1.176 172 G CA 0.602 45.719 45.100 0.027 0.000 0.786 172 G HN 0.302 nan 8.290 nan 0.000 0.533 173 L N 1.417 122.814 121.223 0.289 0.000 2.261 173 L HA 0.163 4.502 4.340 -0.001 0.000 0.216 173 L C 2.832 179.745 176.870 0.071 0.000 1.114 173 L CA 1.717 56.657 54.840 0.166 0.000 0.777 173 L CB -0.411 41.704 42.059 0.094 0.000 0.910 173 L HN 0.231 nan 8.230 nan 0.000 0.440 174 A N -0.741 122.112 122.820 0.054 0.000 1.872 174 A HA -0.044 4.276 4.320 -0.001 0.000 0.214 174 A C 2.131 179.734 177.584 0.031 0.000 1.187 174 A CA 1.600 53.652 52.037 0.025 0.000 0.614 174 A CB -0.603 18.398 19.000 0.002 0.000 0.826 174 A HN 0.452 nan 8.150 nan 0.000 0.442 175 L N -0.966 120.296 121.223 0.065 0.000 2.341 175 L HA -0.019 4.321 4.340 -0.001 0.000 0.214 175 L C 2.585 179.440 176.870 -0.026 0.000 1.115 175 L CA 0.992 55.863 54.840 0.052 0.000 0.820 175 L CB -0.258 41.885 42.059 0.139 0.000 0.944 175 L HN 0.551 nan 8.230 nan 0.000 0.452 176 Q N 0.478 120.288 119.800 0.017 0.000 2.432 176 Q HA -0.058 4.282 4.340 -0.001 0.000 0.205 176 Q C 2.225 178.169 176.000 -0.093 0.000 0.945 176 Q CA 0.295 56.094 55.803 -0.007 0.000 0.924 176 Q CB 0.250 29.039 28.738 0.086 0.000 1.016 176 Q HN 0.524 nan 8.270 nan 0.000 0.503 177 L N 1.611 122.759 121.223 -0.126 0.000 1.978 177 L HA -0.219 4.120 4.340 -0.001 0.000 0.218 177 L C -0.573 176.161 176.870 -0.227 0.000 1.075 177 L CA 1.935 56.703 54.840 -0.122 0.000 0.767 177 L CB -1.721 40.318 42.059 -0.033 0.000 0.890 177 L HN 0.308 nan 8.230 nan 0.000 0.434 178 P HA -0.268 nan 4.420 nan 0.000 0.215 178 P C 1.341 178.544 177.300 -0.162 0.000 1.163 178 P CA 2.467 65.223 63.100 -0.574 0.000 0.894 178 P CB -0.078 31.095 31.700 -0.878 0.000 0.791 179 A N -0.067 122.654 122.820 -0.166 0.000 1.908 179 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 179 A C 2.575 180.132 177.584 -0.044 0.000 1.181 179 A CA 1.624 53.610 52.037 -0.084 0.000 0.627 179 A CB -1.609 17.344 19.000 -0.078 0.000 0.818 179 A HN 0.132 nan 8.150 nan 0.000 0.445 180 L N -0.731 120.466 121.223 -0.044 0.000 1.994 180 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 180 L C 2.559 179.436 176.870 0.011 0.000 1.071 180 L CA 1.308 56.137 54.840 -0.018 0.000 0.745 180 L CB -0.716 41.333 42.059 -0.017 0.000 0.892 180 L HN 0.357 nan 8.230 nan 0.000 0.431 181 L N -0.514 120.735 121.223 0.044 0.000 2.127 181 L HA -0.196 4.143 4.340 -0.001 0.000 0.211 181 L C 2.665 179.568 176.870 0.055 0.000 1.089 181 L CA 0.960 55.844 54.840 0.074 0.000 0.757 181 L CB -0.516 41.635 42.059 0.153 0.000 0.899 181 L HN 0.332 nan 8.230 nan 0.000 0.434 182 E N -0.146 120.079 120.200 0.042 0.000 2.158 182 E HA -0.039 4.310 4.350 -0.001 0.000 0.191 182 E C 1.617 178.224 176.600 0.012 0.000 0.982 182 E CA 1.000 57.416 56.400 0.027 0.000 0.823 182 E CB 0.165 29.875 29.700 0.017 0.000 0.766 182 E HN 0.514 nan 8.360 nan 0.000 0.468 183 G N 1.559 110.361 108.800 0.004 0.000 2.148 183 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.157 183 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.157 183 G C -0.173 174.721 174.900 -0.010 0.000 1.012 183 G CA -0.121 44.977 45.100 -0.003 0.000 0.677 183 G HN 0.228 nan 8.290 nan 0.000 0.506 184 E N -0.356 119.834 120.200 -0.016 0.000 2.212 184 E HA 0.644 4.994 4.350 -0.001 0.000 0.270 184 E C 1.345 177.928 176.600 -0.027 0.000 0.956 184 E CA -0.890 55.497 56.400 -0.022 0.000 0.825 184 E CB 1.620 31.304 29.700 -0.027 0.000 1.167 184 E HN 0.082 nan 8.360 nan 0.000 0.400 185 L N 1.348 122.556 121.223 -0.026 0.000 1.994 185 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 185 L C 1.418 178.273 176.870 -0.026 0.000 1.071 185 L CA 1.194 56.017 54.840 -0.028 0.000 0.745 185 L CB -0.667 41.379 42.059 -0.021 0.000 0.892 185 L HN 0.969 nan 8.230 nan 0.000 0.431 186 G N 0.341 109.129 108.800 -0.020 0.000 2.356 186 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.296 186 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.296 186 G C 0.619 175.535 174.900 0.026 0.000 1.022 186 G CA 0.713 45.805 45.100 -0.014 0.000 0.961 186 G HN 0.537 nan 8.290 nan 0.000 0.510 187 E N -0.506 119.714 120.200 0.034 0.000 2.106 187 E HA -0.098 4.252 4.350 -0.001 0.000 0.192 187 E C 1.810 178.481 176.600 0.118 0.000 0.984 187 E CA 0.897 57.346 56.400 0.082 0.000 0.806 187 E CB -0.038 29.695 29.700 0.054 0.000 0.750 187 E HN 0.571 nan 8.360 nan 0.000 0.458 188 D N 1.182 121.623 120.400 0.068 0.000 2.104 188 D HA -0.169 4.471 4.640 -0.001 0.000 0.194 188 D C 2.178 178.524 176.300 0.077 0.000 0.994 188 D CA 0.939 54.976 54.000 0.061 0.000 0.830 188 D CB -0.179 40.644 40.800 0.038 0.000 0.959 188 D HN 0.169 nan 8.370 nan 0.000 0.452 189 L N 0.003 121.274 121.223 0.081 0.000 1.989 189 L HA -0.240 4.100 4.340 -0.001 0.000 0.211 189 L C 2.594 179.532 176.870 0.114 0.000 1.071 189 L CA 1.209 56.109 54.840 0.100 0.000 0.749 189 L CB -0.675 41.421 42.059 0.061 0.000 0.890 189 L HN 0.067 nan 8.230 nan 0.000 0.431 190 Y N 1.424 121.733 120.300 0.015 0.000 2.069 190 Y HA -0.348 4.201 4.550 -0.001 0.000 0.278 190 Y C 2.326 178.240 175.900 0.023 0.000 1.175 190 Y CA 2.082 60.192 58.100 0.016 0.000 1.134 190 Y CB -0.715 37.748 38.460 0.005 0.000 0.965 190 Y HN 0.249 nan 8.280 nan 0.000 0.498 191 N N -0.188 118.470 118.700 -0.071 0.000 2.069 191 N HA -0.237 4.503 4.740 -0.001 0.000 0.191 191 N C 1.772 177.195 175.510 -0.144 0.000 1.031 191 N CA 1.166 54.122 53.050 -0.157 0.000 0.852 191 N CB -0.438 38.042 38.487 -0.011 0.000 1.018 191 N HN 0.314 nan 8.380 nan 0.000 0.423 192 L N 1.460 122.649 121.223 -0.056 0.000 2.043 192 L HA -0.109 4.231 4.340 -0.001 0.000 0.212 192 L C 2.213 179.027 176.870 -0.094 0.000 1.075 192 L CA 1.778 56.592 54.840 -0.044 0.000 0.752 192 L CB -1.076 41.007 42.059 0.041 0.000 0.891 192 L HN 0.150 nan 8.230 nan 0.000 0.432 193 G N -1.462 107.285 108.800 -0.089 0.000 2.418 193 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.217 193 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.217 193 G C 1.550 176.368 174.900 -0.135 0.000 1.158 193 G CA 0.973 46.023 45.100 -0.082 0.000 0.771 193 G HN 0.342 nan 8.290 nan 0.000 0.545 194 V N 1.162 120.931 119.914 -0.241 0.000 2.380 194 V HA -0.225 3.894 4.120 -0.001 0.000 0.251 194 V C 3.113 179.111 176.094 -0.160 0.000 1.063 194 V CA 2.387 64.549 62.300 -0.230 0.000 1.055 194 V CB -1.025 30.595 31.823 -0.338 0.000 0.657 194 V HN 0.392 nan 8.190 nan 0.000 0.455 195 T N 0.160 114.618 114.554 -0.161 0.000 2.737 195 T HA -0.039 4.310 4.350 -0.001 0.000 0.265 195 T C 1.838 176.427 174.700 -0.184 0.000 1.038 195 T CA 1.602 63.614 62.100 -0.147 0.000 1.144 195 T CB -0.252 68.540 68.868 -0.126 0.000 0.866 195 T HN 0.365 nan 8.240 nan 0.000 0.434 196 I N 1.309 121.737 120.570 -0.238 0.000 2.264 196 I HA -0.132 4.037 4.170 -0.001 0.000 0.248 196 I C 2.863 178.693 176.117 -0.478 0.000 1.111 196 I CA 1.298 62.382 61.300 -0.360 0.000 1.382 196 I CB -0.783 36.953 38.000 -0.439 0.000 1.060 196 I HN 0.313 nan 8.210 nan 0.000 0.418 197 G N 0.377 108.929 108.800 -0.413 0.000 2.421 197 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.216 197 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.216 197 G C 1.653 176.530 174.900 -0.038 0.000 1.171 197 G CA 1.378 46.352 45.100 -0.210 0.000 0.775 197 G HN 0.280 nan 8.290 nan 0.000 0.543 198 T N 1.492 115.996 114.554 -0.082 0.000 2.684 198 T HA -0.091 4.258 4.350 -0.001 0.000 0.267 198 T C 2.382 177.024 174.700 -0.097 0.000 1.036 198 T CA 1.141 63.186 62.100 -0.091 0.000 1.148 198 T CB -0.204 68.591 68.868 -0.121 0.000 0.863 198 T HN 0.240 nan 8.240 nan 0.000 0.436 199 I N -0.145 120.351 120.570 -0.124 0.000 2.208 199 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 199 I C 2.258 178.355 176.117 -0.034 0.000 1.097 199 I CA 1.666 62.895 61.300 -0.119 0.000 1.363 199 I CB -0.431 37.479 38.000 -0.150 0.000 1.051 199 I HN 0.265 nan 8.210 nan 0.000 0.413 200 Y N 1.478 121.678 120.300 -0.165 0.000 2.165 200 Y HA -0.373 4.177 4.550 -0.001 0.000 0.286 200 Y C 2.755 178.702 175.900 0.079 0.000 1.155 200 Y CA 2.077 60.139 58.100 -0.064 0.000 1.164 200 Y CB -0.090 38.250 38.460 -0.200 0.000 0.978 200 Y HN 0.135 nan 8.280 nan 0.000 0.513 201 Q N 0.356 120.185 119.800 0.048 0.000 1.990 201 Q HA -0.183 4.157 4.340 -0.001 0.000 0.200 201 Q C 2.247 178.238 176.000 -0.014 0.000 0.980 201 Q CA 2.349 58.151 55.803 -0.003 0.000 0.832 201 Q CB -0.425 28.338 28.738 0.042 0.000 0.897 201 Q HN 0.593 nan 8.270 nan 0.000 0.427 202 M N -0.662 118.922 119.600 -0.026 0.000 2.108 202 M HA -0.197 4.282 4.480 -0.001 0.000 0.257 202 M C 1.833 178.144 176.300 0.018 0.000 1.071 202 M CA 1.792 57.041 55.300 -0.084 0.000 1.093 202 M CB -0.471 31.872 32.600 -0.429 0.000 1.345 202 M HN 0.294 nan 8.290 nan 0.000 0.403 203 F N 1.216 121.086 119.950 -0.134 0.000 2.146 203 F HA -0.217 4.310 4.527 -0.001 0.000 0.298 203 F C 1.937 177.678 175.800 -0.098 0.000 1.096 203 F CA 2.177 60.114 58.000 -0.104 0.000 1.275 203 F CB -0.571 38.342 39.000 -0.145 0.000 1.008 203 F HN 0.167 nan 8.300 nan 0.000 0.480 204 D N -0.161 120.063 120.400 -0.294 0.000 2.178 204 D HA -0.184 4.456 4.640 -0.001 0.000 0.201 204 D C 1.571 177.752 176.300 -0.198 0.000 0.980 204 D CA 1.576 55.363 54.000 -0.355 0.000 0.842 204 D CB -0.247 40.383 40.800 -0.284 0.000 0.948 204 D HN 0.274 nan 8.370 nan 0.000 0.472 205 D N -0.619 119.740 120.400 -0.068 0.000 2.234 205 D HA -0.008 4.631 4.640 -0.001 0.000 0.205 205 D C 1.999 178.319 176.300 0.034 0.000 0.962 205 D CA 0.413 54.431 54.000 0.031 0.000 0.855 205 D CB -0.004 40.881 40.800 0.142 0.000 0.951 205 D HN 0.391 nan 8.370 nan 0.000 0.500 206 I N 0.184 120.752 120.570 -0.005 0.000 2.500 206 I HA -0.149 4.021 4.170 -0.001 0.000 0.252 206 I C 2.029 178.132 176.117 -0.023 0.000 1.142 206 I CA 0.544 61.860 61.300 0.028 0.000 1.451 206 I CB -0.049 37.987 38.000 0.059 0.000 1.093 206 I HN -0.043 nan 8.210 nan 0.000 0.430 207 M N 0.047 119.523 119.600 -0.206 0.000 2.156 207 M HA -0.179 4.301 4.480 -0.001 0.000 0.264 207 M C 1.941 178.183 176.300 -0.095 0.000 1.067 207 M CA 1.682 56.854 55.300 -0.214 0.000 1.131 207 M CB -1.317 31.038 32.600 -0.408 0.000 1.368 207 M HN 0.163 nan 8.290 nan 0.000 0.416 208 D N 0.000 120.360 120.400 -0.067 0.000 2.144 208 D HA -0.182 4.457 4.640 -0.001 0.000 0.199 208 D C 1.819 178.137 176.300 0.030 0.000 0.984 208 D CA 0.991 54.979 54.000 -0.019 0.000 0.834 208 D CB -0.018 40.782 40.800 0.001 0.000 0.955 208 D HN 0.194 nan 8.370 nan 0.000 0.465 209 F N 1.049 120.956 119.950 -0.072 0.000 2.060 209 F HA 0.007 4.533 4.527 -0.001 0.000 0.295 209 F C 2.243 178.010 175.800 -0.056 0.000 1.120 209 F CA 1.755 59.719 58.000 -0.060 0.000 1.205 209 F CB -0.799 38.167 39.000 -0.058 0.000 0.986 209 F HN 0.008 nan 8.300 nan 0.000 0.470 210 A N -0.067 122.757 122.820 0.008 0.000 1.978 210 A HA -0.056 4.263 4.320 -0.001 0.000 0.220 210 A C 2.264 179.769 177.584 -0.132 0.000 1.170 210 A CA 1.555 53.539 52.037 -0.088 0.000 0.636 210 A CB -1.751 17.258 19.000 0.015 0.000 0.810 210 A HN 0.526 nan 8.150 nan 0.000 0.448 211 G N -1.463 107.274 108.800 -0.104 0.000 2.985 211 G HA2 0.264 4.224 3.960 -0.001 0.000 0.209 211 G HA3 0.264 4.224 3.960 -0.001 0.000 0.209 211 G C 0.594 175.425 174.900 -0.115 0.000 1.165 211 G CA 0.078 45.121 45.100 -0.095 0.000 0.776 211 G HN 0.501 nan 8.290 nan 0.000 0.541 212 M N 1.010 120.503 119.600 -0.177 0.000 2.269 212 M HA 0.160 4.640 4.480 -0.001 0.000 0.350 212 M C 0.911 177.118 176.300 -0.155 0.000 1.429 212 M CA 0.190 55.381 55.300 -0.182 0.000 1.063 212 M CB 0.804 33.227 32.600 -0.295 0.000 1.841 212 M HN -0.002 nan 8.290 nan 0.000 0.455 213 E N 4.307 124.443 120.200 -0.107 0.000 2.110 213 E HA 0.206 4.555 4.350 -0.001 0.000 0.194 213 E C -0.183 176.373 176.600 -0.073 0.000 0.944 213 E CA 0.899 57.249 56.400 -0.083 0.000 0.899 213 E CB 0.291 29.955 29.700 -0.060 0.000 0.907 213 E HN 0.649 nan 8.360 nan 0.000 0.473 214 K N 0.447 120.811 120.400 -0.059 0.000 2.295 214 K HA 0.358 4.678 4.320 -0.001 0.000 0.239 214 K C -0.171 176.399 176.600 -0.049 0.000 0.991 214 K CA -1.062 55.199 56.287 -0.043 0.000 0.845 214 K CB 2.115 34.601 32.500 -0.023 0.000 1.197 214 K HN -0.090 nan 8.250 nan 0.000 0.441 215 I N 1.435 121.984 120.570 -0.035 0.000 2.948 215 I HA 0.002 4.172 4.170 -0.001 0.000 0.290 215 I C 0.654 176.764 176.117 -0.012 0.000 1.226 215 I CA 0.795 62.069 61.300 -0.043 0.000 1.413 215 I CB 0.526 38.532 38.000 0.010 0.000 1.352 215 I HN 0.696 nan 8.210 nan 0.000 0.597 216 G N 5.318 114.113 108.800 -0.008 0.000 2.699 216 G HA2 0.084 4.044 3.960 -0.001 0.000 0.246 216 G HA3 0.084 4.044 3.960 -0.001 0.000 0.246 216 G C 0.415 175.365 174.900 0.084 0.000 1.219 216 G CA -0.417 44.714 45.100 0.050 0.000 0.866 216 G HN 0.787 nan 8.290 nan 0.000 0.572 217 K N -0.306 120.147 120.400 0.089 0.000 2.459 217 K HA 0.011 4.331 4.320 -0.001 0.000 0.193 217 K C 0.935 177.606 176.600 0.119 0.000 1.030 217 K CA 0.819 57.159 56.287 0.088 0.000 1.026 217 K CB 0.370 32.911 32.500 0.069 0.000 0.809 217 K HN 0.667 nan 8.250 nan 0.000 0.504 218 D N -0.830 119.675 120.400 0.175 0.000 2.395 218 D HA 0.054 4.694 4.640 -0.001 0.000 0.213 218 D C 1.015 177.526 176.300 0.352 0.000 1.110 218 D CA 0.430 54.566 54.000 0.226 0.000 0.835 218 D CB 0.667 41.611 40.800 0.241 0.000 0.965 218 D HN 0.196 nan 8.370 nan 0.000 0.505 219 G N -0.096 108.884 108.800 0.301 0.000 2.175 219 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.244 219 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.244 219 G C -0.133 174.979 174.900 0.354 0.000 0.982 219 G CA 0.060 45.331 45.100 0.285 0.000 0.641 219 G HN 0.301 nan 8.290 nan 0.000 0.527 220 F N 0.133 120.200 119.950 0.194 0.000 2.572 220 F HA 0.734 5.260 4.527 -0.001 0.000 0.342 220 F C 1.128 176.719 175.800 -0.348 0.000 1.064 220 F CA -1.419 56.587 58.000 0.010 0.000 1.008 220 F CB 0.699 39.827 39.000 0.214 0.000 1.303 220 F HN -0.041 nan 8.300 nan 0.000 0.492 221 L N 1.199 122.109 121.223 -0.522 0.000 2.578 221 L HA -0.041 4.299 4.340 -0.001 0.000 0.279 221 L C 0.182 176.995 176.870 -0.094 0.000 1.227 221 L CA 0.167 54.781 54.840 -0.378 0.000 0.900 221 L CB -0.099 41.769 42.059 -0.318 0.000 1.144 221 L HN 0.535 nan 8.230 nan 0.000 0.496 222 D N 4.497 124.846 120.400 -0.084 0.000 2.597 222 D HA 0.226 4.865 4.640 -0.001 0.000 0.228 222 D C -0.598 175.699 176.300 -0.006 0.000 1.120 222 D CA 0.187 54.172 54.000 -0.024 0.000 1.083 222 D CB -0.221 40.558 40.800 -0.035 0.000 1.116 222 D HN 0.241 nan 8.370 nan 0.000 0.487 223 L N 3.091 124.329 121.223 0.024 0.000 2.313 223 L HA 0.289 4.629 4.340 -0.001 0.000 0.283 223 L C 1.744 178.637 176.870 0.039 0.000 1.013 223 L CA -0.890 53.977 54.840 0.044 0.000 0.816 223 L CB 1.788 43.891 42.059 0.074 0.000 1.236 223 L HN 0.203 nan 8.230 nan 0.000 0.419 224 K N 1.512 121.932 120.400 0.034 0.000 2.034 224 K HA -0.195 4.125 4.320 -0.001 0.000 0.214 224 K C 0.674 177.293 176.600 0.030 0.000 1.051 224 K CA 1.828 58.133 56.287 0.031 0.000 0.931 224 K CB -0.101 32.417 32.500 0.030 0.000 0.715 224 K HN 0.512 nan 8.250 nan 0.000 0.446 225 N N 1.142 119.865 118.700 0.039 0.000 2.251 225 N HA 0.105 4.844 4.740 -0.001 0.000 0.217 225 N C 0.626 176.153 175.510 0.028 0.000 1.124 225 N CA 0.742 53.813 53.050 0.035 0.000 0.843 225 N CB 0.890 39.411 38.487 0.057 0.000 1.024 225 N HN 0.529 nan 8.380 nan 0.000 0.501 226 G N 0.875 109.693 108.800 0.029 0.000 2.594 226 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.297 226 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.297 226 G C 1.098 176.023 174.900 0.043 0.000 1.273 226 G CA 0.508 45.629 45.100 0.034 0.000 0.974 226 G HN 0.074 nan 8.290 nan 0.000 0.552 227 V N 1.268 121.206 119.914 0.040 0.000 2.636 227 V HA -0.004 4.116 4.120 -0.001 0.000 0.258 227 V C 2.876 178.959 176.094 -0.017 0.000 1.092 227 V CA 2.783 65.066 62.300 -0.028 0.000 1.110 227 V CB -1.203 30.605 31.823 -0.026 0.000 0.685 227 V HN 1.787 nan 8.190 nan 0.000 0.481 228 A N 0.100 122.955 122.820 0.059 0.000 2.711 228 A HA 0.299 4.619 4.320 -0.001 0.000 0.242 228 A C 0.882 178.617 177.584 0.251 0.000 1.607 228 A CA 0.540 52.690 52.037 0.189 0.000 1.370 228 A CB -0.495 18.595 19.000 0.151 0.000 0.934 228 A HN 0.360 nan 8.150 nan 0.000 0.628 229 S N -0.854 114.877 115.700 0.052 0.000 2.449 229 S HA 0.450 4.920 4.470 -0.001 0.000 0.310 229 S C 0.644 175.082 174.600 -0.270 0.000 1.096 229 S CA -0.659 57.534 58.200 -0.013 0.000 1.095 229 S CB 0.213 63.380 63.200 -0.055 0.000 1.007 229 S HN 0.514 nan 8.310 nan 0.000 0.474 230 F N 8.246 127.944 119.950 -0.419 0.000 2.087 230 F HA 0.004 4.530 4.527 -0.001 0.000 0.299 230 F C -0.820 174.696 175.800 -0.472 0.000 1.100 230 F CA 1.729 59.355 58.000 -0.624 0.000 1.226 230 F CB -1.022 37.840 39.000 -0.230 0.000 0.983 230 F HN 0.505 nan 8.300 nan 0.000 0.479 231 P HA -0.179 nan 4.420 nan 0.000 0.216 231 P C 2.188 179.089 177.300 -0.666 0.000 1.153 231 P CA 1.366 63.990 63.100 -0.794 0.000 0.848 231 P CB -0.235 30.937 31.700 -0.878 0.000 0.787 232 L N 0.058 120.940 121.223 -0.568 0.000 2.056 232 L HA -0.105 4.234 4.340 -0.001 0.000 0.207 232 L C 2.577 179.242 176.870 -0.340 0.000 1.078 232 L CA 1.614 56.220 54.840 -0.389 0.000 0.749 232 L CB -1.217 40.664 42.059 -0.297 0.000 0.901 232 L HN -0.239 nan 8.230 nan 0.000 0.433 233 V N -0.938 118.737 119.914 -0.399 0.000 2.295 233 V HA -0.311 3.809 4.120 -0.001 0.000 0.246 233 V C 2.453 178.365 176.094 -0.305 0.000 1.049 233 V CA 2.218 64.315 62.300 -0.338 0.000 1.024 233 V CB -1.162 30.404 31.823 -0.428 0.000 0.648 233 V HN 0.522 nan 8.190 nan 0.000 0.447 234 T N 0.665 114.961 114.554 -0.429 0.000 2.635 234 T HA -0.271 4.078 4.350 -0.001 0.000 0.267 234 T C 2.071 176.609 174.700 -0.272 0.000 1.040 234 T CA 2.010 63.878 62.100 -0.386 0.000 1.156 234 T CB -0.571 67.940 68.868 -0.594 0.000 0.863 234 T HN 0.592 nan 8.240 nan 0.000 0.430 235 A N 1.392 124.077 122.820 -0.226 0.000 1.883 235 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 235 A C 2.355 179.964 177.584 0.042 0.000 1.186 235 A CA 1.782 53.798 52.037 -0.036 0.000 0.624 235 A CB -0.723 18.305 19.000 0.046 0.000 0.822 235 A HN 0.507 nan 8.150 nan 0.000 0.444 236 M N -1.079 118.508 119.600 -0.022 0.000 2.296 236 M HA -0.095 4.385 4.480 -0.001 0.000 0.265 236 M C 1.914 178.201 176.300 -0.021 0.000 1.064 236 M CA 0.997 56.303 55.300 0.009 0.000 1.109 236 M CB -0.278 32.294 32.600 -0.048 0.000 1.396 236 M HN 0.353 nan 8.290 nan 0.000 0.430 237 E N 0.901 121.049 120.200 -0.088 0.000 2.076 237 E HA -0.082 4.267 4.350 -0.001 0.000 0.190 237 E C 1.841 178.355 176.600 -0.144 0.000 0.979 237 E CA 1.126 57.469 56.400 -0.096 0.000 0.807 237 E CB 0.024 29.659 29.700 -0.108 0.000 0.761 237 E HN 0.506 nan 8.360 nan 0.000 0.454 238 K N -0.566 119.666 120.400 -0.280 0.000 2.167 238 K HA 0.015 4.334 4.320 -0.001 0.000 0.203 238 K C 0.037 176.292 176.600 -0.575 0.000 1.052 238 K CA 0.513 56.477 56.287 -0.539 0.000 0.956 238 K CB 0.229 32.184 32.500 -0.908 0.000 0.735 238 K HN -0.059 nan 8.250 nan 0.000 0.451 239 F N 0.212 120.218 119.950 0.093 0.000 2.499 239 F HA 0.289 4.815 4.527 -0.001 0.000 0.333 239 F C -2.079 173.771 175.800 0.085 0.000 1.138 239 F CA -3.017 55.074 58.000 0.153 0.000 0.945 239 F CB 1.621 40.857 39.000 0.394 0.000 1.181 239 F HN -0.228 nan 8.300 nan 0.000 0.435 240 P HA -0.131 nan 4.420 nan 0.000 0.218 240 P C 1.121 178.442 177.300 0.035 0.000 1.149 240 P CA 1.492 64.652 63.100 0.099 0.000 0.817 240 P CB 0.312 32.058 31.700 0.077 0.000 0.785 241 E N -0.140 120.047 120.200 -0.022 0.000 2.097 241 E HA -0.210 4.139 4.350 -0.001 0.000 0.196 241 E C 2.080 178.484 176.600 -0.327 0.000 1.000 241 E CA 1.418 57.670 56.400 -0.247 0.000 0.804 241 E CB -0.665 28.741 29.700 -0.490 0.000 0.740 241 E HN 0.194 nan 8.360 nan 0.000 0.454 242 A N 1.632 124.296 122.820 -0.260 0.000 1.877 242 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 242 A C 2.141 179.772 177.584 0.079 0.000 1.186 242 A CA 1.504 53.507 52.037 -0.057 0.000 0.620 242 A CB -0.496 18.687 19.000 0.305 0.000 0.822 242 A HN 0.093 nan 8.150 nan 0.000 0.443 243 R N -0.846 119.709 120.500 0.092 0.000 2.096 243 R HA -0.256 4.083 4.340 -0.001 0.000 0.240 243 R C 2.422 178.810 176.300 0.147 0.000 1.139 243 R CA 2.163 58.341 56.100 0.130 0.000 0.952 243 R CB -0.267 30.089 30.300 0.093 0.000 0.854 243 R HN 0.558 nan 8.270 nan 0.000 0.436 244 Q N 0.455 120.287 119.800 0.054 0.000 2.046 244 Q HA -0.107 4.232 4.340 -0.001 0.000 0.200 244 Q C 2.071 178.067 176.000 -0.007 0.000 0.975 244 Q CA 1.984 57.796 55.803 0.015 0.000 0.836 244 Q CB -0.207 28.510 28.738 -0.034 0.000 0.896 244 Q HN 0.361 nan 8.270 nan 0.000 0.428 245 M N -0.854 118.727 119.600 -0.032 0.000 2.144 245 M HA -0.178 4.301 4.480 -0.001 0.000 0.260 245 M C 1.743 178.035 176.300 -0.013 0.000 1.067 245 M CA 1.639 56.907 55.300 -0.054 0.000 1.095 245 M CB -0.341 32.225 32.600 -0.056 0.000 1.365 245 M HN 0.333 nan 8.290 nan 0.000 0.406 246 F N 1.312 121.261 119.950 -0.002 0.000 2.102 246 F HA -0.207 4.320 4.527 -0.001 0.000 0.298 246 F C 2.023 177.809 175.800 -0.025 0.000 1.105 246 F CA 1.878 59.933 58.000 0.091 0.000 1.239 246 F CB -0.395 38.739 39.000 0.224 0.000 0.991 246 F HN 0.140 nan 8.300 nan 0.000 0.474 247 E N -0.271 119.890 120.200 -0.064 0.000 2.265 247 E HA -0.193 4.157 4.350 -0.001 0.000 0.196 247 E C 1.348 177.792 176.600 -0.259 0.000 0.996 247 E CA 1.006 57.307 56.400 -0.164 0.000 0.832 247 E CB -0.265 29.435 29.700 -0.001 0.000 0.756 247 E HN 0.493 nan 8.360 nan 0.000 0.491 248 N N 0.321 118.854 118.700 -0.279 0.000 2.336 248 N HA 0.022 4.762 4.740 -0.001 0.000 0.189 248 N C -0.083 175.123 175.510 -0.507 0.000 1.113 248 N CA 0.179 53.044 53.050 -0.309 0.000 0.858 248 N CB 0.578 38.930 38.487 -0.226 0.000 0.970 248 N HN 0.014 nan 8.380 nan 0.000 0.471 249 R N 0.030 120.053 120.500 -0.796 0.000 3.989 249 R HA -0.178 4.162 4.340 -0.001 0.000 0.377 249 R C -0.540 174.883 176.300 -1.462 0.000 1.158 249 R CA 0.520 55.751 56.100 -1.448 0.000 1.035 249 R CB -2.771 26.884 30.300 -1.074 0.000 1.557 249 R HN 0.313 nan 8.270 nan 0.000 0.551 250 D N 0.351 120.285 120.400 -0.778 0.000 2.545 250 D HA 0.092 4.731 4.640 -0.001 0.000 0.227 250 D C 1.167 177.347 176.300 -0.200 0.000 1.150 250 D CA 0.068 53.808 54.000 -0.434 0.000 1.046 250 D CB -0.255 40.408 40.800 -0.228 0.000 1.098 250 D HN 0.342 nan 8.370 nan 0.000 0.502 251 W N 1.555 122.839 121.300 -0.027 0.000 2.354 251 W HA -0.202 4.458 4.660 -0.000 0.000 0.315 251 W C 2.600 179.143 176.519 0.040 0.000 1.206 251 W CA 0.209 57.568 57.345 0.024 0.000 1.290 251 W CB -0.441 29.020 29.460 0.003 0.000 1.152 251 W HN 0.232 nan 8.180 nan 0.000 0.489 252 S N 0.508 116.352 115.700 0.241 0.000 2.374 252 S HA -0.197 4.273 4.470 -0.001 0.000 0.227 252 S C 1.969 176.646 174.600 0.128 0.000 1.037 252 S CA 1.598 59.885 58.200 0.145 0.000 1.024 252 S CB -1.107 62.141 63.200 0.080 0.000 0.861 252 S HN 0.488 nan 8.310 nan 0.000 0.456 253 G N 0.890 109.749 108.800 0.099 0.000 2.421 253 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.217 253 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.217 253 G C 1.346 176.344 174.900 0.165 0.000 1.143 253 G CA 0.496 45.649 45.100 0.089 0.000 0.784 253 G HN 0.410 nan 8.290 nan 0.000 0.541 254 L N 0.337 121.690 121.223 0.216 0.000 2.056 254 L HA 0.102 4.442 4.340 -0.001 0.000 0.207 254 L C 2.620 179.692 176.870 0.337 0.000 1.078 254 L CA 1.451 56.477 54.840 0.311 0.000 0.749 254 L CB -0.294 42.022 42.059 0.427 0.000 0.901 254 L HN 0.061 nan 8.230 nan 0.000 0.433 255 M N -0.638 119.132 119.600 0.283 0.000 2.099 255 M HA -0.102 4.377 4.480 -0.001 0.000 0.262 255 M C 2.544 178.952 176.300 0.180 0.000 1.067 255 M CA 1.798 57.235 55.300 0.229 0.000 1.124 255 M CB -1.748 30.945 32.600 0.155 0.000 1.353 255 M HN 0.556 nan 8.290 nan 0.000 0.410 256 S N 0.047 115.844 115.700 0.161 0.000 2.399 256 S HA -0.146 4.324 4.470 -0.001 0.000 0.231 256 S C 1.913 176.597 174.600 0.140 0.000 1.022 256 S CA 0.893 59.166 58.200 0.121 0.000 0.983 256 S CB -1.055 62.207 63.200 0.103 0.000 0.803 256 S HN 0.398 nan 8.310 nan 0.000 0.480 257 F N 1.951 121.926 119.950 0.041 0.000 2.259 257 F HA 0.299 4.825 4.527 -0.000 0.000 0.298 257 F C 2.188 178.002 175.800 0.024 0.000 1.088 257 F CA 0.906 58.913 58.000 0.010 0.000 1.358 257 F CB -0.341 38.671 39.000 0.019 0.000 1.040 257 F HN 0.120 nan 8.300 nan 0.000 0.505 258 M N -0.820 118.832 119.600 0.086 0.000 2.394 258 M HA -0.075 4.404 4.480 -0.001 0.000 0.264 258 M C 1.937 178.220 176.300 -0.028 0.000 1.073 258 M CA 0.835 56.143 55.300 0.014 0.000 1.111 258 M CB -0.167 32.528 32.600 0.159 0.000 1.401 258 M HN -0.043 nan 8.290 nan 0.000 0.448 259 R N 0.094 120.590 120.500 -0.007 0.000 2.112 259 R HA -0.004 4.335 4.340 -0.001 0.000 0.216 259 R C 1.838 178.095 176.300 -0.072 0.000 1.080 259 R CA 0.884 56.975 56.100 -0.013 0.000 0.996 259 R CB -0.374 29.935 30.300 0.016 0.000 0.902 259 R HN 0.488 nan 8.270 nan 0.000 0.449 260 E N 0.806 120.933 120.200 -0.121 0.000 2.085 260 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 260 E C 1.092 177.559 176.600 -0.222 0.000 0.994 260 E CA 1.225 57.528 56.400 -0.162 0.000 0.801 260 E CB 0.302 29.891 29.700 -0.185 0.000 0.743 260 E HN -0.031 nan 8.360 nan 0.000 0.453 261 K N -1.027 119.174 120.400 -0.332 0.000 2.352 261 K HA 0.097 4.417 4.320 -0.001 0.000 0.194 261 K C 0.951 177.483 176.600 -0.112 0.000 1.038 261 K CA 0.795 56.924 56.287 -0.263 0.000 1.023 261 K CB 0.834 33.101 32.500 -0.389 0.000 0.840 261 K HN 0.282 nan 8.250 nan 0.000 0.519 262 G N 2.693 111.432 108.800 -0.102 0.000 2.256 262 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.272 262 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.272 262 G C 0.743 175.613 174.900 -0.050 0.000 1.076 262 G CA 0.117 45.186 45.100 -0.051 0.000 0.882 262 G HN 0.167 nan 8.290 nan 0.000 0.497 263 I N -0.726 119.803 120.570 -0.069 0.000 2.315 263 I HA -0.163 4.006 4.170 -0.001 0.000 0.251 263 I C 2.695 178.720 176.117 -0.153 0.000 1.125 263 I CA 1.738 62.971 61.300 -0.112 0.000 1.392 263 I CB -0.825 37.096 38.000 -0.131 0.000 1.065 263 I HN 0.431 nan 8.210 nan 0.000 0.424 264 L N 1.068 122.236 121.223 -0.092 0.000 2.056 264 L HA -0.167 4.172 4.340 -0.001 0.000 0.207 264 L C 2.359 179.213 176.870 -0.026 0.000 1.078 264 L CA 1.827 56.630 54.840 -0.063 0.000 0.749 264 L CB -0.570 41.529 42.059 0.066 0.000 0.901 264 L HN 0.012 nan 8.230 nan 0.000 0.433 265 K N 0.050 120.443 120.400 -0.011 0.000 2.026 265 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 265 K C 2.006 178.606 176.600 0.001 0.000 1.048 265 K CA 1.705 57.995 56.287 0.005 0.000 0.929 265 K CB -0.463 32.038 32.500 0.002 0.000 0.713 265 K HN 0.389 nan 8.250 nan 0.000 0.439 266 E N 0.050 120.235 120.200 -0.026 0.000 2.085 266 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 266 E C 2.094 178.697 176.600 0.004 0.000 0.994 266 E CA 1.436 57.822 56.400 -0.024 0.000 0.801 266 E CB -0.235 29.428 29.700 -0.061 0.000 0.743 266 E HN 0.291 nan 8.360 nan 0.000 0.453 267 C N 1.046 120.321 119.300 -0.040 0.000 2.413 267 C HA -0.141 4.319 4.460 -0.001 0.000 0.276 267 C C 2.434 177.564 174.990 0.233 0.000 1.236 267 C CA 0.802 59.872 59.018 0.087 0.000 1.735 267 C CB -0.893 26.770 27.740 -0.128 0.000 2.031 267 C HN 0.479 nan 8.230 nan 0.000 0.474 268 E N 0.478 120.757 120.200 0.132 0.000 2.051 268 E HA -0.195 4.155 4.350 -0.001 0.000 0.192 268 E C 2.166 178.824 176.600 0.096 0.000 0.991 268 E CA 0.968 57.444 56.400 0.128 0.000 0.799 268 E CB -0.259 29.497 29.700 0.094 0.000 0.748 268 E HN 0.619 nan 8.360 nan 0.000 0.449 269 E N 0.282 120.524 120.200 0.069 0.000 2.110 269 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 269 E C 2.201 178.833 176.600 0.053 0.000 0.988 269 E CA 1.117 57.545 56.400 0.046 0.000 0.804 269 E CB -0.307 29.411 29.700 0.030 0.000 0.745 269 E HN 0.231 nan 8.360 nan 0.000 0.458 270 T N 1.809 116.417 114.554 0.089 0.000 2.867 270 T HA -0.128 4.221 4.350 -0.001 0.000 0.268 270 T C 1.876 176.614 174.700 0.063 0.000 1.057 270 T CA 0.697 62.857 62.100 0.100 0.000 1.136 270 T CB -0.167 68.826 68.868 0.208 0.000 0.874 270 T HN 0.021 nan 8.240 nan 0.000 0.466 271 L N 1.157 122.425 121.223 0.075 0.000 2.072 271 L HA 0.036 4.376 4.340 -0.001 0.000 0.205 271 L C 2.168 179.027 176.870 -0.019 0.000 1.079 271 L CA 1.671 56.517 54.840 0.010 0.000 0.752 271 L CB -0.461 41.634 42.059 0.059 0.000 0.906 271 L HN -0.067 nan 8.230 nan 0.000 0.436 272 K N -0.390 120.010 120.400 -0.000 0.000 2.015 272 K HA -0.169 4.150 4.320 -0.001 0.000 0.216 272 K C 2.069 178.649 176.600 -0.034 0.000 1.052 272 K CA 1.898 58.171 56.287 -0.022 0.000 0.937 272 K CB -1.235 31.261 32.500 -0.006 0.000 0.719 272 K HN 0.289 nan 8.250 nan 0.000 0.446 273 V N 2.362 122.264 119.914 -0.021 0.000 2.252 273 V HA -0.270 3.849 4.120 -0.001 0.000 0.249 273 V C 2.619 178.688 176.094 -0.043 0.000 1.056 273 V CA 1.789 64.074 62.300 -0.026 0.000 1.022 273 V CB -0.643 31.173 31.823 -0.013 0.000 0.641 273 V HN 0.223 nan 8.190 nan 0.000 0.445 274 L N -0.335 120.859 121.223 -0.048 0.000 1.990 274 L HA -0.207 4.132 4.340 -0.001 0.000 0.213 274 L C 2.488 179.304 176.870 -0.091 0.000 1.072 274 L CA 1.541 56.339 54.840 -0.071 0.000 0.755 274 L CB -0.832 41.175 42.059 -0.087 0.000 0.889 274 L HN 0.222 nan 8.230 nan 0.000 0.432 275 V N -0.333 119.521 119.914 -0.099 0.000 2.343 275 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 275 V C 2.499 178.527 176.094 -0.111 0.000 1.051 275 V CA 1.721 63.947 62.300 -0.124 0.000 1.036 275 V CB -0.570 31.169 31.823 -0.139 0.000 0.654 275 V HN 0.409 nan 8.190 nan 0.000 0.451 276 K N 0.273 120.622 120.400 -0.085 0.000 1.985 276 K HA -0.206 4.114 4.320 -0.001 0.000 0.210 276 K C 2.254 178.812 176.600 -0.070 0.000 1.047 276 K CA 1.601 57.844 56.287 -0.072 0.000 0.932 276 K CB -0.509 31.960 32.500 -0.052 0.000 0.716 276 K HN 0.392 nan 8.250 nan 0.000 0.439 277 N N 1.331 119.994 118.700 -0.061 0.000 2.091 277 N HA -0.179 4.560 4.740 -0.001 0.000 0.193 277 N C 1.679 177.149 175.510 -0.067 0.000 1.021 277 N CA 1.495 54.513 53.050 -0.054 0.000 0.862 277 N CB -0.097 38.362 38.487 -0.046 0.000 1.018 277 N HN -0.039 nan 8.380 nan 0.000 0.429 278 V N 1.578 121.437 119.914 -0.092 0.000 2.343 278 V HA -0.192 3.928 4.120 -0.001 0.000 0.247 278 V C 2.516 178.527 176.094 -0.138 0.000 1.051 278 V CA 1.000 63.228 62.300 -0.120 0.000 1.036 278 V CB -0.345 31.384 31.823 -0.157 0.000 0.654 278 V HN 0.281 nan 8.190 nan 0.000 0.451 279 I N -0.150 120.342 120.570 -0.130 0.000 2.252 279 I HA -0.196 3.974 4.170 -0.001 0.000 0.245 279 I C 2.346 178.410 176.117 -0.088 0.000 1.102 279 I CA 1.889 63.112 61.300 -0.129 0.000 1.385 279 I CB -0.850 37.085 38.000 -0.109 0.000 1.064 279 I HN 0.274 nan 8.210 nan 0.000 0.414 280 I N 0.542 121.075 120.570 -0.062 0.000 2.252 280 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 280 I C 1.937 178.043 176.117 -0.018 0.000 1.102 280 I CA 1.301 62.580 61.300 -0.034 0.000 1.385 280 I CB -0.382 37.601 38.000 -0.028 0.000 1.064 280 I HN 0.240 nan 8.210 nan 0.000 0.414 281 E N 0.779 120.965 120.200 -0.022 0.000 2.489 281 E HA 0.042 4.391 4.350 -0.001 0.000 0.193 281 E C -0.269 176.354 176.600 0.039 0.000 1.057 281 E CA 0.153 56.557 56.400 0.006 0.000 0.866 281 E CB 0.130 29.830 29.700 -0.000 0.000 0.916 281 E HN 0.440 nan 8.360 nan 0.000 0.500 282 N N 0.281 118.978 118.700 -0.005 0.000 2.722 282 N HA -0.003 4.736 4.740 -0.001 0.000 0.242 282 N C -0.017 175.435 175.510 -0.097 0.000 1.398 282 N CA 0.004 53.053 53.050 -0.003 0.000 0.755 282 N CB 1.401 39.759 38.487 -0.215 0.000 1.268 282 N HN -0.135 nan 8.380 nan 0.000 0.522 283 S N 0.725 116.471 115.700 0.075 0.000 2.420 283 S HA -0.110 4.359 4.470 -0.001 0.000 0.237 283 S C 1.260 175.903 174.600 0.071 0.000 1.023 283 S CA 0.919 59.151 58.200 0.054 0.000 0.991 283 S CB -0.117 63.137 63.200 0.091 0.000 0.792 283 S HN 0.708 nan 8.310 nan 0.000 0.488 284 W N 1.022 122.310 121.300 -0.020 0.000 3.392 284 W HA 0.310 4.970 4.660 -0.001 0.000 0.277 284 W C -0.091 176.415 176.519 -0.021 0.000 1.323 284 W CA -0.182 57.154 57.345 -0.016 0.000 1.616 284 W CB -1.131 28.320 29.460 -0.013 0.000 1.056 284 W HN 0.293 nan 8.180 nan 0.000 0.745 285 L N 1.299 122.308 121.223 -0.357 0.000 3.510 285 L HA 0.232 4.571 4.340 -0.001 0.000 0.324 285 L C 1.806 178.535 176.870 -0.235 0.000 1.307 285 L CA -0.457 54.135 54.840 -0.413 0.000 1.011 285 L CB 0.051 41.687 42.059 -0.704 0.000 1.422 285 L HN -0.282 nan 8.230 nan 0.000 0.617 286 R N 0.460 120.876 120.500 -0.140 0.000 2.293 286 R HA -0.051 4.289 4.340 -0.001 0.000 0.219 286 R C 0.387 176.635 176.300 -0.087 0.000 1.091 286 R CA 0.657 56.699 56.100 -0.097 0.000 1.004 286 R CB -0.452 29.818 30.300 -0.051 0.000 0.865 286 R HN 0.401 nan 8.270 nan 0.000 0.469 287 D N 0.000 120.346 120.400 -0.090 0.000 6.856 287 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 287 D CA 0.000 53.957 54.000 -0.071 0.000 0.868 287 D CB 0.000 40.775 40.800 -0.043 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683