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 3bpw_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMGFKVKLEK RRNAINTCLC IGLDPDEKDI ENFMKNEKEN NYNNIKKNLK DATA SEQUENCE EKYINNVSIK KDILLKAPDN IIREEKSEEF FYFFNHFCFY IINETNKYAL DATA SEQUENCE TFKMNFAFYI PYGSVGIDVL KNVFDYLYEL NIPTILDMKI NDIGNTVKNY DATA SEQUENCE RKFIFEYLKS DSCTVNIYMG TNMLKDICYD EEKNKYYSAF VLVKTTNPDS DATA SEQUENCE AIFQKNLSLD NKQAYVIMAQ EALNMSSYLN LEQNNEFIGF VVGANSYDEM DATA SEQUENCE NYIRTYFPNC YILSPGIGAQ NGDLHKTLTN GYHKSYEKIL INIGRAITKN DATA SEQUENCE PYPQKAAQMY YDQINAILKQ N 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 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.626 174.600 0.043 0.000 1.055 0 S CA 0.000 58.236 58.200 0.060 0.000 1.107 0 S CB 0.000 63.229 63.200 0.048 0.000 0.593 1 M N 1.316 120.941 119.600 0.042 0.000 2.200 1 M HA 0.436 4.917 4.480 0.002 0.000 0.265 1 M C 1.126 177.450 176.300 0.040 0.000 1.066 1 M CA 1.486 56.805 55.300 0.031 0.000 1.127 1 M CB -0.572 32.043 32.600 0.024 0.000 1.379 1 M HN 0.505 nan 8.290 nan 0.000 0.420 2 G N 0.666 109.509 108.800 0.072 0.000 2.784 2 G HA2 -0.173 3.788 3.960 0.002 0.000 0.686 2 G HA3 -0.173 3.788 3.960 0.002 0.000 0.686 2 G C -0.492 174.501 174.900 0.154 0.000 1.156 2 G CA -0.386 44.764 45.100 0.083 0.000 0.757 2 G HN 0.297 nan 8.290 nan 0.000 0.642 3 F N 1.850 121.787 119.950 -0.021 0.000 2.202 3 F HA -0.033 4.495 4.527 0.001 0.000 0.301 3 F C 2.489 178.340 175.800 0.085 0.000 1.082 3 F CA 2.402 60.408 58.000 0.009 0.000 1.313 3 F CB -0.071 38.862 39.000 -0.111 0.000 1.024 3 F HN 0.650 nan 8.300 nan 0.000 0.495 4 K N -0.365 120.090 120.400 0.090 0.000 2.057 4 K HA -0.133 4.188 4.320 0.002 0.000 0.207 4 K C 1.987 178.584 176.600 -0.006 0.000 1.049 4 K CA 1.684 57.988 56.287 0.029 0.000 0.931 4 K CB -0.225 32.317 32.500 0.069 0.000 0.714 4 K HN 0.192 nan 8.250 nan 0.000 0.440 5 V N 1.154 121.077 119.914 0.016 0.000 2.323 5 V HA -0.181 3.940 4.120 0.002 0.000 0.244 5 V C 2.109 178.205 176.094 0.002 0.000 1.041 5 V CA 1.553 63.856 62.300 0.005 0.000 1.025 5 V CB -0.357 31.473 31.823 0.011 0.000 0.656 5 V HN 0.303 nan 8.190 nan 0.000 0.451 6 K N -0.188 120.233 120.400 0.035 0.000 2.074 6 K HA -0.199 4.122 4.320 0.002 0.000 0.209 6 K C 2.094 178.693 176.600 -0.002 0.000 1.048 6 K CA 1.620 57.937 56.287 0.050 0.000 0.926 6 K CB -0.312 32.289 32.500 0.168 0.000 0.713 6 K HN 0.360 nan 8.250 nan 0.000 0.444 7 L N 0.298 121.459 121.223 -0.102 0.000 2.072 7 L HA -0.171 4.170 4.340 0.002 0.000 0.205 7 L C 2.600 179.425 176.870 -0.076 0.000 1.079 7 L CA 1.179 55.939 54.840 -0.133 0.000 0.752 7 L CB -0.363 41.536 42.059 -0.267 0.000 0.906 7 L HN 0.303 nan 8.230 nan 0.000 0.436 8 E N 0.656 120.813 120.200 -0.073 0.000 2.031 8 E HA -0.247 4.104 4.350 0.002 0.000 0.193 8 E C 2.152 178.716 176.600 -0.060 0.000 0.994 8 E CA 1.324 57.676 56.400 -0.080 0.000 0.800 8 E CB 0.129 29.790 29.700 -0.066 0.000 0.752 8 E HN 0.339 nan 8.360 nan 0.000 0.447 9 K N 0.164 120.543 120.400 -0.034 0.000 2.026 9 K HA -0.190 4.131 4.320 0.002 0.000 0.208 9 K C 2.463 179.058 176.600 -0.008 0.000 1.048 9 K CA 1.392 57.666 56.287 -0.020 0.000 0.929 9 K CB -0.241 32.251 32.500 -0.012 0.000 0.713 9 K HN 0.054 nan 8.250 nan 0.000 0.439 10 R N 1.334 121.836 120.500 0.003 0.000 2.096 10 R HA -0.106 4.235 4.340 0.002 0.000 0.235 10 R C 2.381 178.705 176.300 0.039 0.000 1.127 10 R CA 1.169 57.285 56.100 0.027 0.000 0.968 10 R CB -0.046 30.283 30.300 0.049 0.000 0.861 10 R HN 0.061 nan 8.270 nan 0.000 0.440 11 R N 0.229 120.734 120.500 0.008 0.000 2.096 11 R HA -0.116 4.225 4.340 0.002 0.000 0.235 11 R C 1.385 177.686 176.300 0.001 0.000 1.127 11 R CA 1.696 57.794 56.100 -0.004 0.000 0.968 11 R CB -0.199 30.011 30.300 -0.151 0.000 0.861 11 R HN 0.298 nan 8.270 nan 0.000 0.440 12 N N 0.438 119.124 118.700 -0.024 0.000 2.223 12 N HA -0.133 4.608 4.740 0.002 0.000 0.185 12 N C 1.413 176.943 175.510 0.034 0.000 1.016 12 N CA 1.427 54.475 53.050 -0.004 0.000 0.863 12 N CB -0.146 38.330 38.487 -0.018 0.000 0.983 12 N HN 0.308 nan 8.380 nan 0.000 0.429 13 A N 0.608 123.453 122.820 0.041 0.000 1.975 13 A HA 0.089 4.410 4.320 0.002 0.000 0.215 13 A C 1.948 179.585 177.584 0.089 0.000 1.170 13 A CA 0.656 52.723 52.037 0.051 0.000 0.656 13 A CB -0.171 18.848 19.000 0.033 0.000 0.821 13 A HN 0.400 nan 8.150 nan 0.000 0.449 14 I N -5.894 114.753 120.570 0.129 0.000 4.227 14 I HA 0.317 4.488 4.170 0.002 0.000 0.334 14 I C -0.123 176.177 176.117 0.305 0.000 1.341 14 I CA 0.053 61.479 61.300 0.210 0.000 1.123 14 I CB -0.376 37.744 38.000 0.200 0.000 1.097 14 I HN 0.211 nan 8.210 nan 0.000 0.399 15 N N 1.911 120.756 118.700 0.242 0.000 2.705 15 N HA -0.189 4.552 4.740 0.002 0.000 0.255 15 N C -0.066 175.586 175.510 0.237 0.000 1.008 15 N CA 1.083 54.304 53.050 0.286 0.000 0.742 15 N CB -0.850 37.761 38.487 0.206 0.000 0.906 15 N HN 0.692 nan 8.380 nan 0.000 0.541 16 T N -1.722 113.032 114.554 0.332 0.000 2.787 16 T HA 0.552 4.903 4.350 0.002 0.000 0.297 16 T C 0.109 174.980 174.700 0.285 0.000 1.221 16 T CA -0.207 61.986 62.100 0.155 0.000 1.006 16 T CB 1.005 69.940 68.868 0.112 0.000 1.328 16 T HN 0.348 nan 8.240 nan 0.000 0.509 17 C N 2.290 121.678 119.300 0.146 0.000 3.115 17 C HA 0.660 5.121 4.460 0.002 0.000 0.277 17 C C 0.312 175.359 174.990 0.094 0.000 1.460 17 C CA -0.770 58.348 59.018 0.167 0.000 1.789 17 C CB -1.888 25.966 27.740 0.190 0.000 2.674 17 C HN 0.698 nan 8.230 nan 0.000 0.582 18 L N 2.270 123.549 121.223 0.094 0.000 2.499 18 L HA 0.391 4.732 4.340 0.002 0.000 0.273 18 L C 0.036 176.909 176.870 0.005 0.000 1.195 18 L CA 0.179 55.050 54.840 0.053 0.000 0.882 18 L CB 0.257 42.382 42.059 0.111 0.000 1.133 18 L HN 0.614 nan 8.230 nan 0.000 0.483 19 C N 7.348 126.614 119.300 -0.056 0.000 2.301 19 C HA 0.547 5.008 4.460 0.002 0.000 0.323 19 C C 0.078 174.937 174.990 -0.218 0.000 1.265 19 C CA -1.015 57.942 59.018 -0.103 0.000 1.503 19 C CB -0.875 26.838 27.740 -0.046 0.000 2.195 19 C HN 0.759 nan 8.230 nan 0.000 0.477 20 I N 5.794 126.102 120.570 -0.437 0.000 2.342 20 I HA 0.370 4.541 4.170 0.002 0.000 0.291 20 I C 1.179 177.097 176.117 -0.332 0.000 1.010 20 I CA 0.270 61.263 61.300 -0.513 0.000 1.308 20 I CB 1.137 38.597 38.000 -0.899 0.000 1.400 20 I HN 0.869 nan 8.210 nan 0.000 0.488 21 G N 6.611 115.314 108.800 -0.161 0.000 2.353 21 G HA2 0.477 4.438 3.960 0.002 0.000 0.284 21 G HA3 0.477 4.438 3.960 0.002 0.000 0.284 21 G C -0.932 173.977 174.900 0.015 0.000 1.172 21 G CA -0.337 44.738 45.100 -0.042 0.000 0.854 21 G HN 0.427 nan 8.290 nan 0.000 0.485 22 L N 2.352 123.646 121.223 0.117 0.000 2.356 22 L HA 0.498 4.839 4.340 0.002 0.000 0.264 22 L C -1.088 175.862 176.870 0.133 0.000 1.029 22 L CA -0.814 54.119 54.840 0.156 0.000 0.897 22 L CB 1.255 43.469 42.059 0.258 0.000 1.256 22 L HN 0.288 nan 8.230 nan 0.000 0.444 23 D N 5.538 125.865 120.400 -0.121 0.000 2.441 23 D HA 0.338 4.979 4.640 0.002 0.000 0.287 23 D C -2.579 173.376 176.300 -0.574 0.000 1.198 23 D CA -1.237 52.392 54.000 -0.619 0.000 0.894 23 D CB 1.060 41.058 40.800 -1.337 0.000 1.070 23 D HN 0.286 nan 8.370 nan 0.000 0.499 24 P HA 0.136 nan 4.420 nan 0.000 0.276 24 P C -0.234 177.036 177.300 -0.050 0.000 1.243 24 P CA -0.366 62.720 63.100 -0.023 0.000 0.768 24 P CB 0.918 32.739 31.700 0.203 0.000 0.856 25 D N 0.450 120.834 120.400 -0.027 0.000 2.478 25 D HA 0.115 4.756 4.640 0.002 0.000 0.263 25 D C 1.047 177.320 176.300 -0.045 0.000 1.153 25 D CA -0.674 53.387 54.000 0.102 0.000 1.038 25 D CB 0.485 41.403 40.800 0.197 0.000 1.120 25 D HN 0.323 nan 8.370 nan 0.000 0.564 26 E N -0.405 119.826 120.200 0.052 0.000 2.085 26 E HA -0.232 4.119 4.350 0.002 0.000 0.194 26 E C 1.556 178.119 176.600 -0.061 0.000 0.994 26 E CA 1.285 57.700 56.400 0.026 0.000 0.801 26 E CB 0.100 29.857 29.700 0.095 0.000 0.743 26 E HN 0.398 nan 8.360 nan 0.000 0.453 27 K N 0.302 120.670 120.400 -0.053 0.000 2.097 27 K HA -0.151 4.170 4.320 0.002 0.000 0.206 27 K C 1.815 178.329 176.600 -0.143 0.000 1.049 27 K CA 1.415 57.657 56.287 -0.074 0.000 0.933 27 K CB -0.044 32.431 32.500 -0.042 0.000 0.717 27 K HN 0.182 nan 8.250 nan 0.000 0.442 28 D N 1.024 121.292 120.400 -0.220 0.000 2.117 28 D HA -0.144 4.497 4.640 0.002 0.000 0.197 28 D C 1.936 177.878 176.300 -0.596 0.000 0.987 28 D CA 1.142 54.882 54.000 -0.433 0.000 0.829 28 D CB -0.187 40.268 40.800 -0.575 0.000 0.961 28 D HN 0.205 nan 8.370 nan 0.000 0.460 29 I N 0.615 120.891 120.570 -0.489 0.000 2.202 29 I HA -0.217 3.954 4.170 0.002 0.000 0.242 29 I C 2.448 178.490 176.117 -0.125 0.000 1.091 29 I CA 0.898 61.984 61.300 -0.356 0.000 1.368 29 I CB -0.141 37.622 38.000 -0.395 0.000 1.058 29 I HN -0.121 nan 8.210 nan 0.000 0.410 30 E N 1.473 121.610 120.200 -0.105 0.000 2.058 30 E HA -0.288 4.063 4.350 0.002 0.000 0.194 30 E C 1.879 178.419 176.600 -0.100 0.000 0.997 30 E CA 1.848 58.198 56.400 -0.083 0.000 0.801 30 E CB -0.235 29.425 29.700 -0.067 0.000 0.746 30 E HN 0.328 nan 8.360 nan 0.000 0.450 31 N N -0.927 117.717 118.700 -0.094 0.000 2.149 31 N HA -0.188 4.553 4.740 0.002 0.000 0.188 31 N C 1.570 177.062 175.510 -0.030 0.000 1.019 31 N CA 1.376 54.384 53.050 -0.069 0.000 0.857 31 N CB -0.425 38.027 38.487 -0.059 0.000 0.997 31 N HN 0.248 nan 8.380 nan 0.000 0.426 32 F N 0.711 120.562 119.950 -0.165 0.000 2.102 32 F HA -0.060 4.468 4.527 0.002 0.000 0.298 32 F C 2.382 178.133 175.800 -0.080 0.000 1.105 32 F CA 1.455 59.414 58.000 -0.068 0.000 1.239 32 F CB -0.537 38.481 39.000 0.029 0.000 0.991 32 F HN 0.117 nan 8.300 nan 0.000 0.474 33 M N 0.352 119.847 119.600 -0.176 0.000 2.065 33 M HA -0.276 4.205 4.480 0.002 0.000 0.259 33 M C 2.447 178.481 176.300 -0.442 0.000 1.069 33 M CA 2.186 57.129 55.300 -0.594 0.000 1.110 33 M CB -0.447 31.726 32.600 -0.712 0.000 1.328 33 M HN 0.166 nan 8.290 nan 0.000 0.405 34 K N -0.062 120.168 120.400 -0.283 0.000 2.009 34 K HA -0.216 4.105 4.320 0.002 0.000 0.210 34 K C 1.560 178.023 176.600 -0.228 0.000 1.049 34 K CA 2.054 58.211 56.287 -0.218 0.000 0.929 34 K CB -0.195 32.217 32.500 -0.147 0.000 0.714 34 K HN 0.397 nan 8.250 nan 0.000 0.440 35 N N 1.198 119.768 118.700 -0.217 0.000 2.069 35 N HA -0.161 4.580 4.740 0.002 0.000 0.191 35 N C 1.631 176.961 175.510 -0.301 0.000 1.031 35 N CA 1.218 54.140 53.050 -0.213 0.000 0.852 35 N CB -0.335 38.062 38.487 -0.150 0.000 1.018 35 N HN 0.267 nan 8.380 nan 0.000 0.423 36 E N 1.178 121.125 120.200 -0.422 0.000 2.085 36 E HA -0.127 4.224 4.350 0.002 0.000 0.194 36 E C 1.742 177.937 176.600 -0.674 0.000 0.994 36 E CA 0.906 57.034 56.400 -0.453 0.000 0.801 36 E CB -0.162 29.340 29.700 -0.329 0.000 0.743 36 E HN 0.484 nan 8.360 nan 0.000 0.453 37 K N 0.586 120.636 120.400 -0.583 0.000 2.147 37 K HA -0.133 4.188 4.320 0.002 0.000 0.205 37 K C 2.036 178.361 176.600 -0.458 0.000 1.049 37 K CA 1.021 56.922 56.287 -0.644 0.000 0.936 37 K CB -0.064 32.273 32.500 -0.272 0.000 0.722 37 K HN 0.170 nan 8.250 nan 0.000 0.446 38 E N 0.415 120.423 120.200 -0.320 0.000 2.299 38 E HA -0.054 4.296 4.350 0.002 0.000 0.193 38 E C 0.311 176.794 176.600 -0.194 0.000 0.998 38 E CA 0.574 56.847 56.400 -0.211 0.000 0.851 38 E CB 0.153 29.763 29.700 -0.149 0.000 0.795 38 E HN 0.289 nan 8.360 nan 0.000 0.492 39 N N 0.777 119.332 118.700 -0.242 0.000 2.328 39 N HA 0.051 4.792 4.740 0.002 0.000 0.247 39 N C -0.662 174.740 175.510 -0.180 0.000 1.165 39 N CA -0.126 52.824 53.050 -0.168 0.000 0.873 39 N CB 0.551 38.965 38.487 -0.122 0.000 1.125 39 N HN -0.050 nan 8.380 nan 0.000 0.513 40 N N 1.078 119.615 118.700 -0.271 0.000 2.716 40 N HA -0.289 4.452 4.740 0.002 0.000 0.250 40 N C -1.145 174.316 175.510 -0.081 0.000 1.033 40 N CA 0.512 53.436 53.050 -0.209 0.000 0.727 40 N CB -1.599 36.865 38.487 -0.039 0.000 0.950 40 N HN 0.473 nan 8.380 nan 0.000 0.541 41 Y N -3.662 116.612 120.300 -0.042 0.000 3.389 41 Y HA -0.342 4.209 4.550 0.002 0.000 0.213 41 Y C 1.375 177.249 175.900 -0.044 0.000 1.272 41 Y CA 0.542 58.612 58.100 -0.050 0.000 1.444 41 Y CB -2.040 36.416 38.460 -0.006 0.000 1.445 41 Y HN 0.329 nan 8.280 nan 0.000 0.583 42 N N 0.638 119.355 118.700 0.029 0.000 2.104 42 N HA -0.150 4.591 4.740 0.002 0.000 0.190 42 N C 1.485 177.039 175.510 0.074 0.000 1.024 42 N CA 1.624 54.702 53.050 0.047 0.000 0.853 42 N CB -0.170 38.333 38.487 0.026 0.000 1.008 42 N HN 0.585 nan 8.380 nan 0.000 0.424 43 N N 0.662 119.391 118.700 0.047 0.000 2.250 43 N HA 0.042 4.783 4.740 0.002 0.000 0.181 43 N C 1.921 177.536 175.510 0.174 0.000 1.017 43 N CA 0.389 53.514 53.050 0.125 0.000 0.866 43 N CB -0.063 38.426 38.487 0.004 0.000 0.985 43 N HN 0.290 nan 8.380 nan 0.000 0.429 44 I N 1.717 122.352 120.570 0.108 0.000 2.208 44 I HA -0.258 3.913 4.170 0.002 0.000 0.245 44 I C 2.174 178.291 176.117 0.000 0.000 1.097 44 I CA 1.187 62.476 61.300 -0.018 0.000 1.363 44 I CB -0.158 37.718 38.000 -0.206 0.000 1.051 44 I HN 0.069 nan 8.210 nan 0.000 0.413 45 K N 0.963 121.395 120.400 0.053 0.000 2.063 45 K HA -0.213 4.108 4.320 0.002 0.000 0.208 45 K C 2.149 178.794 176.600 0.074 0.000 1.048 45 K CA 1.509 57.831 56.287 0.059 0.000 0.928 45 K CB -0.159 32.384 32.500 0.071 0.000 0.713 45 K HN 0.279 nan 8.250 nan 0.000 0.442 46 K N 0.680 121.141 120.400 0.101 0.000 2.032 46 K HA -0.129 4.192 4.320 0.002 0.000 0.209 46 K C 1.893 178.566 176.600 0.123 0.000 1.048 46 K CA 1.539 57.894 56.287 0.114 0.000 0.927 46 K CB -0.148 32.441 32.500 0.148 0.000 0.712 46 K HN 0.090 nan 8.250 nan 0.000 0.441 47 N N 1.122 119.919 118.700 0.163 0.000 2.094 47 N HA -0.176 4.565 4.740 0.002 0.000 0.191 47 N C 1.708 177.293 175.510 0.125 0.000 1.023 47 N CA 1.181 54.339 53.050 0.181 0.000 0.857 47 N CB -0.321 38.365 38.487 0.331 0.000 1.013 47 N HN 0.153 nan 8.380 nan 0.000 0.426 48 L N 0.516 121.805 121.223 0.110 0.000 2.275 48 L HA -0.072 4.269 4.340 0.002 0.000 0.215 48 L C 1.765 178.664 176.870 0.049 0.000 1.119 48 L CA 0.936 55.827 54.840 0.085 0.000 0.790 48 L CB -0.149 41.951 42.059 0.069 0.000 0.919 48 L HN 0.129 nan 8.230 nan 0.000 0.443 49 K N -0.488 119.940 120.400 0.046 0.000 2.418 49 K HA 0.017 4.338 4.320 0.002 0.000 0.195 49 K C 0.265 176.869 176.600 0.006 0.000 1.035 49 K CA 0.116 56.417 56.287 0.024 0.000 1.003 49 K CB 0.211 32.728 32.500 0.028 0.000 0.793 49 K HN 0.198 nan 8.250 nan 0.000 0.494 50 E N 1.489 121.701 120.200 0.020 0.000 2.373 50 E HA -0.046 4.305 4.350 0.002 0.000 0.267 50 E C 0.681 177.248 176.600 -0.056 0.000 1.032 50 E CA 0.162 56.563 56.400 0.003 0.000 0.889 50 E CB 1.051 30.797 29.700 0.075 0.000 0.984 50 E HN 0.240 nan 8.360 nan 0.000 0.425 51 K N 1.472 121.777 120.400 -0.157 0.000 2.057 51 K HA -0.137 4.184 4.320 0.002 0.000 0.206 51 K C 1.249 177.644 176.600 -0.343 0.000 1.050 51 K CA 1.265 57.370 56.287 -0.303 0.000 0.935 51 K CB -0.246 31.967 32.500 -0.478 0.000 0.715 51 K HN 0.315 nan 8.250 nan 0.000 0.439 52 Y N 1.281 121.499 120.300 -0.136 0.000 2.578 52 Y HA 0.128 4.680 4.550 0.002 0.000 0.297 52 Y C 1.870 177.741 175.900 -0.049 0.000 1.176 52 Y CA -0.398 57.591 58.100 -0.185 0.000 1.315 52 Y CB -0.237 37.963 38.460 -0.435 0.000 1.031 52 Y HN 0.078 nan 8.280 nan 0.000 0.524 53 I N 0.249 120.884 120.570 0.109 0.000 2.423 53 I HA -0.338 3.833 4.170 0.002 0.000 0.254 53 I C 1.456 177.568 176.117 -0.008 0.000 1.151 53 I CA 1.286 62.547 61.300 -0.065 0.000 1.421 53 I CB -0.030 37.871 38.000 -0.164 0.000 1.079 53 I HN 0.246 nan 8.210 nan 0.000 0.431 54 N N 1.270 119.976 118.700 0.009 0.000 2.550 54 N HA -0.091 4.650 4.740 0.002 0.000 0.186 54 N C 0.491 176.032 175.510 0.052 0.000 1.110 54 N CA 0.729 53.791 53.050 0.019 0.000 0.912 54 N CB -0.245 38.233 38.487 -0.015 0.000 0.968 54 N HN 0.484 nan 8.380 nan 0.000 0.448 55 N N -0.364 118.389 118.700 0.090 0.000 2.187 55 N HA 0.029 4.770 4.740 0.002 0.000 0.212 55 N C 0.017 175.586 175.510 0.097 0.000 1.152 55 N CA -0.162 52.953 53.050 0.107 0.000 0.872 55 N CB 0.892 39.483 38.487 0.174 0.000 1.025 55 N HN -0.004 nan 8.380 nan 0.000 0.514 56 V N -1.909 118.068 119.914 0.105 0.000 2.924 56 V HA 0.287 4.408 4.120 0.002 0.000 0.305 56 V C 1.149 177.301 176.094 0.097 0.000 1.073 56 V CA -0.136 62.236 62.300 0.121 0.000 1.098 56 V CB 1.527 33.459 31.823 0.182 0.000 1.000 56 V HN -0.015 nan 8.190 nan 0.000 0.484 57 S N 2.707 118.455 115.700 0.080 0.000 2.406 57 S HA 0.344 4.815 4.470 0.002 0.000 0.224 57 S C 0.644 175.293 174.600 0.082 0.000 1.030 57 S CA 0.625 58.857 58.200 0.054 0.000 0.958 57 S CB -0.330 62.873 63.200 0.004 0.000 0.811 57 S HN 0.688 nan 8.310 nan 0.000 0.489 58 I N 1.629 122.275 120.570 0.126 0.000 2.362 58 I HA 0.279 4.450 4.170 0.002 0.000 0.289 58 I C -0.274 175.954 176.117 0.185 0.000 0.994 58 I CA -0.501 60.878 61.300 0.132 0.000 1.158 58 I CB 1.340 39.425 38.000 0.142 0.000 1.315 58 I HN 0.015 nan 8.210 nan 0.000 0.451 59 K N 4.035 124.493 120.400 0.098 0.000 3.077 59 K HA -0.251 4.070 4.320 0.002 0.000 0.264 59 K C 1.258 177.993 176.600 0.224 0.000 1.008 59 K CA 0.554 56.905 56.287 0.107 0.000 0.740 59 K CB -0.823 31.631 32.500 -0.076 0.000 1.273 59 K HN 0.665 nan 8.250 nan 0.000 0.477 60 K N 1.068 121.570 120.400 0.170 0.000 2.103 60 K HA -0.203 4.118 4.320 0.002 0.000 0.207 60 K C 1.183 177.875 176.600 0.154 0.000 1.048 60 K CA 1.982 58.365 56.287 0.159 0.000 0.930 60 K CB 0.132 32.698 32.500 0.110 0.000 0.716 60 K HN 0.225 nan 8.250 nan 0.000 0.444 61 D N 0.816 121.291 120.400 0.125 0.000 2.144 61 D HA -0.155 4.486 4.640 0.002 0.000 0.199 61 D C 1.941 178.326 176.300 0.141 0.000 0.984 61 D CA 0.841 54.906 54.000 0.108 0.000 0.834 61 D CB 0.003 40.847 40.800 0.074 0.000 0.955 61 D HN 0.228 nan 8.370 nan 0.000 0.465 62 I N 0.986 121.665 120.570 0.183 0.000 2.179 62 I HA -0.202 3.969 4.170 0.002 0.000 0.242 62 I C 2.521 178.867 176.117 0.381 0.000 1.088 62 I CA 0.779 62.227 61.300 0.246 0.000 1.357 62 I CB -0.894 37.285 38.000 0.299 0.000 1.051 62 I HN 0.049 nan 8.210 nan 0.000 0.409 63 L N -0.320 121.129 121.223 0.378 0.000 2.201 63 L HA -0.191 4.150 4.340 0.002 0.000 0.212 63 L C 2.141 179.242 176.870 0.384 0.000 1.105 63 L CA 0.607 55.651 54.840 0.339 0.000 0.775 63 L CB -0.417 41.714 42.059 0.119 0.000 0.913 63 L HN 0.203 nan 8.230 nan 0.000 0.440 64 L N -0.632 120.749 121.223 0.263 0.000 2.558 64 L HA 0.060 4.401 4.340 0.002 0.000 0.225 64 L C 1.099 178.073 176.870 0.172 0.000 1.128 64 L CA 0.825 55.781 54.840 0.193 0.000 0.868 64 L CB -0.681 41.450 42.059 0.119 0.000 1.006 64 L HN 0.070 nan 8.230 nan 0.000 0.454 65 K N 0.193 120.708 120.400 0.191 0.000 2.258 65 K HA 0.400 4.721 4.320 0.002 0.000 0.264 65 K C 0.372 176.996 176.600 0.040 0.000 1.007 65 K CA -0.188 56.142 56.287 0.072 0.000 0.941 65 K CB 0.703 33.197 32.500 -0.010 0.000 0.966 65 K HN 0.075 nan 8.250 nan 0.000 0.480 66 A N 3.321 126.115 122.820 -0.043 0.000 2.425 66 A HA 0.170 4.491 4.320 0.002 0.000 0.249 66 A C -1.687 175.746 177.584 -0.251 0.000 1.084 66 A CA -1.282 50.697 52.037 -0.097 0.000 0.781 66 A CB 0.017 18.971 19.000 -0.076 0.000 1.019 66 A HN 0.464 nan 8.150 nan 0.000 0.490 67 P HA -0.162 nan 4.420 nan 0.000 0.216 67 P C 0.592 177.603 177.300 -0.480 0.000 1.153 67 P CA 1.341 64.063 63.100 -0.630 0.000 0.858 67 P CB 0.126 31.133 31.700 -1.154 0.000 0.789 68 D N -1.649 118.541 120.400 -0.350 0.000 2.350 68 D HA -0.067 4.574 4.640 0.002 0.000 0.216 68 D C 1.413 177.650 176.300 -0.105 0.000 0.968 68 D CA 0.634 54.551 54.000 -0.137 0.000 0.894 68 D CB -0.296 40.487 40.800 -0.028 0.000 0.909 68 D HN 0.175 nan 8.370 nan 0.000 0.520 69 N N 0.302 118.914 118.700 -0.147 0.000 2.368 69 N HA -0.010 4.731 4.740 0.002 0.000 0.178 69 N C 1.952 177.373 175.510 -0.149 0.000 1.021 69 N CA -0.059 52.921 53.050 -0.116 0.000 0.875 69 N CB 0.162 38.594 38.487 -0.092 0.000 1.020 69 N HN 0.106 nan 8.380 nan 0.000 0.433 70 I N 2.451 122.858 120.570 -0.272 0.000 2.145 70 I HA -0.246 3.925 4.170 0.002 0.000 0.244 70 I C 2.182 178.208 176.117 -0.152 0.000 1.075 70 I CA 1.227 62.336 61.300 -0.320 0.000 1.332 70 I CB -1.006 36.529 38.000 -0.775 0.000 1.033 70 I HN 0.165 nan 8.210 nan 0.000 0.410 71 I N -0.617 119.890 120.570 -0.105 0.000 3.291 71 I HA -0.126 4.045 4.170 0.002 0.000 0.279 71 I C 2.279 178.401 176.117 0.008 0.000 1.294 71 I CA 0.877 62.184 61.300 0.010 0.000 1.428 71 I CB -0.346 37.703 38.000 0.082 0.000 1.070 71 I HN 0.247 nan 8.210 nan 0.000 0.478 72 R N 0.646 121.135 120.500 -0.018 0.000 2.412 72 R HA 0.274 4.615 4.340 0.002 0.000 0.212 72 R C 1.176 177.471 176.300 -0.010 0.000 0.878 72 R CA 0.170 56.267 56.100 -0.006 0.000 1.022 72 R CB -0.230 30.068 30.300 -0.004 0.000 1.265 72 R HN 0.347 nan 8.270 nan 0.000 0.620 73 E N 0.569 120.755 120.200 -0.024 0.000 2.473 73 E HA 0.118 4.469 4.350 0.002 0.000 0.204 73 E C -0.209 176.382 176.600 -0.014 0.000 0.994 73 E CA 0.056 56.446 56.400 -0.018 0.000 0.945 73 E CB 0.837 30.523 29.700 -0.023 0.000 0.990 73 E HN 0.182 nan 8.360 nan 0.000 0.493 74 E N 0.776 120.963 120.200 -0.022 0.000 4.017 74 E HA 0.096 4.447 4.350 0.002 0.000 0.205 74 E C 0.234 176.846 176.600 0.020 0.000 1.054 74 E CA -0.043 56.354 56.400 -0.005 0.000 1.398 74 E CB 0.919 30.607 29.700 -0.021 0.000 1.164 74 E HN 0.005 nan 8.360 nan 0.000 0.445 75 K N 0.436 120.854 120.400 0.030 0.000 2.097 75 K HA -0.069 4.252 4.320 0.002 0.000 0.206 75 K C 1.908 178.563 176.600 0.093 0.000 1.049 75 K CA 1.317 57.640 56.287 0.059 0.000 0.933 75 K CB 0.165 32.694 32.500 0.048 0.000 0.717 75 K HN -0.062 nan 8.250 nan 0.000 0.442 76 S N 0.812 116.558 115.700 0.077 0.000 2.402 76 S HA -0.123 4.348 4.470 0.002 0.000 0.233 76 S C 1.133 175.823 174.600 0.150 0.000 1.030 76 S CA 1.305 59.561 58.200 0.094 0.000 1.003 76 S CB -0.185 63.053 63.200 0.063 0.000 0.813 76 S HN 0.347 nan 8.310 nan 0.000 0.477 77 E N 0.524 120.817 120.200 0.154 0.000 2.489 77 E HA 0.040 4.391 4.350 0.002 0.000 0.193 77 E C 1.608 178.414 176.600 0.344 0.000 1.057 77 E CA -0.024 56.524 56.400 0.247 0.000 0.866 77 E CB -0.023 29.802 29.700 0.209 0.000 0.916 77 E HN 0.634 nan 8.360 nan 0.000 0.500 78 E N 0.237 120.614 120.200 0.295 0.000 2.058 78 E HA -0.202 4.149 4.350 0.002 0.000 0.194 78 E C 1.668 178.602 176.600 0.556 0.000 0.997 78 E CA 0.846 57.479 56.400 0.388 0.000 0.801 78 E CB -0.079 29.828 29.700 0.345 0.000 0.746 78 E HN 0.168 nan 8.360 nan 0.000 0.450 79 F N 0.565 120.711 119.950 0.326 0.000 2.075 79 F HA -0.200 4.328 4.527 0.001 0.000 0.297 79 F C 1.969 177.988 175.800 0.365 0.000 1.113 79 F CA 1.655 59.826 58.000 0.286 0.000 1.218 79 F CB -0.734 38.348 39.000 0.137 0.000 0.984 79 F HN 0.134 nan 8.300 nan 0.000 0.472 80 F N -0.063 120.009 119.950 0.203 0.000 2.087 80 F HA -0.328 4.200 4.527 0.002 0.000 0.299 80 F C 2.331 178.159 175.800 0.047 0.000 1.100 80 F CA 2.336 60.382 58.000 0.076 0.000 1.226 80 F CB -1.347 37.733 39.000 0.134 0.000 0.983 80 F HN 0.185 nan 8.300 nan 0.000 0.479 81 Y N -0.433 119.821 120.300 -0.076 0.000 2.145 81 Y HA -0.241 4.310 4.550 0.002 0.000 0.286 81 Y C 2.084 177.860 175.900 -0.208 0.000 1.145 81 Y CA 2.180 60.145 58.100 -0.225 0.000 1.148 81 Y CB -0.790 37.599 38.460 -0.119 0.000 0.981 81 Y HN 0.086 nan 8.280 nan 0.000 0.507 82 F N -1.606 118.462 119.950 0.196 0.000 2.259 82 F HA -0.148 4.380 4.527 0.001 0.000 0.298 82 F C 2.192 178.038 175.800 0.076 0.000 1.088 82 F CA 0.988 59.119 58.000 0.219 0.000 1.358 82 F CB -0.834 38.332 39.000 0.276 0.000 1.040 82 F HN 0.131 nan 8.300 nan 0.000 0.505 83 F N 1.283 121.080 119.950 -0.255 0.000 2.075 83 F HA -0.206 4.322 4.527 0.001 0.000 0.297 83 F C 2.174 177.722 175.800 -0.419 0.000 1.113 83 F CA 1.682 59.433 58.000 -0.415 0.000 1.218 83 F CB -1.326 37.219 39.000 -0.759 0.000 0.984 83 F HN -0.004 nan 8.300 nan 0.000 0.472 84 N N -1.346 117.006 118.700 -0.579 0.000 2.120 84 N HA -0.207 4.534 4.740 0.002 0.000 0.188 84 N C 1.992 176.830 175.510 -1.120 0.000 1.024 84 N CA 0.975 53.399 53.050 -1.043 0.000 0.852 84 N CB -0.163 37.513 38.487 -1.350 0.000 1.003 84 N HN 0.229 nan 8.380 nan 0.000 0.424 85 H N -0.886 117.797 119.070 -0.645 0.000 2.421 85 H HA -0.124 4.433 4.556 0.002 0.000 0.298 85 H C 1.700 176.821 175.328 -0.344 0.000 1.087 85 H CA 0.937 56.765 56.048 -0.366 0.000 1.330 85 H CB -0.266 29.351 29.762 -0.242 0.000 1.388 85 H HN 0.321 nan 8.280 nan 0.000 0.526 86 F N 1.003 120.628 119.950 -0.542 0.000 2.102 86 F HA -0.217 4.311 4.527 0.001 0.000 0.298 86 F C 2.449 178.038 175.800 -0.352 0.000 1.105 86 F CA 0.993 58.462 58.000 -0.885 0.000 1.239 86 F CB -0.740 37.884 39.000 -0.627 0.000 0.991 86 F HN 0.077 nan 8.300 nan 0.000 0.474 87 C N 0.318 119.378 119.300 -0.401 0.000 2.432 87 C HA -0.185 4.276 4.460 0.002 0.000 0.277 87 C C 2.692 177.464 174.990 -0.364 0.000 1.249 87 C CA 0.765 59.538 59.018 -0.408 0.000 1.725 87 C CB -1.713 25.826 27.740 -0.336 0.000 2.028 87 C HN 0.468 nan 8.230 nan 0.000 0.477 88 F N 0.437 120.130 119.950 -0.429 0.000 2.161 88 F HA -0.107 4.421 4.527 0.002 0.000 0.300 88 F C 2.317 177.977 175.800 -0.234 0.000 1.089 88 F CA 1.269 58.971 58.000 -0.497 0.000 1.282 88 F CB -1.769 36.871 39.000 -0.600 0.000 1.010 88 F HN 0.357 nan 8.300 nan 0.000 0.485 89 Y N 0.799 121.024 120.300 -0.125 0.000 2.097 89 Y HA -0.227 4.324 4.550 0.002 0.000 0.282 89 Y C 2.283 178.090 175.900 -0.156 0.000 1.152 89 Y CA 1.444 59.485 58.100 -0.098 0.000 1.136 89 Y CB -0.640 37.744 38.460 -0.126 0.000 0.975 89 Y HN -0.079 nan 8.280 nan 0.000 0.498 90 I N 0.687 120.893 120.570 -0.607 0.000 2.163 90 I HA -0.324 3.847 4.170 0.002 0.000 0.243 90 I C 2.563 178.560 176.117 -0.200 0.000 1.085 90 I CA 1.703 62.668 61.300 -0.559 0.000 1.347 90 I CB -1.289 36.395 38.000 -0.527 0.000 1.044 90 I HN 0.378 nan 8.210 nan 0.000 0.408 91 I N 0.916 121.408 120.570 -0.130 0.000 2.179 91 I HA -0.321 3.850 4.170 0.002 0.000 0.242 91 I C 2.267 178.401 176.117 0.030 0.000 1.088 91 I CA 1.280 62.539 61.300 -0.070 0.000 1.357 91 I CB -0.516 37.395 38.000 -0.149 0.000 1.051 91 I HN 0.271 nan 8.210 nan 0.000 0.409 92 N N 0.664 119.389 118.700 0.043 0.000 2.120 92 N HA -0.172 4.569 4.740 0.002 0.000 0.188 92 N C 1.734 177.254 175.510 0.017 0.000 1.024 92 N CA 1.193 54.284 53.050 0.068 0.000 0.852 92 N CB -0.311 38.244 38.487 0.113 0.000 1.003 92 N HN 0.356 nan 8.380 nan 0.000 0.424 93 E N -0.359 119.810 120.200 -0.052 0.000 2.268 93 E HA -0.056 4.295 4.350 0.002 0.000 0.195 93 E C 1.471 178.089 176.600 0.030 0.000 0.995 93 E CA 1.206 57.578 56.400 -0.047 0.000 0.836 93 E CB -0.048 29.532 29.700 -0.200 0.000 0.763 93 E HN 0.621 nan 8.360 nan 0.000 0.491 94 T N -2.536 112.060 114.554 0.070 0.000 2.986 94 T HA -0.035 4.316 4.350 0.002 0.000 0.264 94 T C 1.324 176.133 174.700 0.182 0.000 0.964 94 T CA 0.320 62.524 62.100 0.173 0.000 0.895 94 T CB -0.337 68.629 68.868 0.163 0.000 1.163 94 T HN 0.092 nan 8.240 nan 0.000 0.517 95 N N 3.390 122.210 118.700 0.200 0.000 2.205 95 N HA -0.220 4.521 4.740 0.002 0.000 0.186 95 N C 1.702 177.236 175.510 0.041 0.000 1.015 95 N CA 1.529 54.735 53.050 0.259 0.000 0.862 95 N CB -0.610 37.965 38.487 0.147 0.000 0.986 95 N HN 0.664 nan 8.380 nan 0.000 0.429 96 K N -0.692 119.599 120.400 -0.182 0.000 2.360 96 K HA -0.196 4.125 4.320 0.002 0.000 0.201 96 K C 0.629 176.938 176.600 -0.484 0.000 1.046 96 K CA 1.191 57.251 56.287 -0.377 0.000 0.945 96 K CB -0.442 31.715 32.500 -0.572 0.000 0.750 96 K HN 0.453 nan 8.250 nan 0.000 0.464 97 Y N 0.853 121.060 120.300 -0.155 0.000 2.458 97 Y HA 0.331 4.882 4.550 0.002 0.000 0.256 97 Y C 0.763 176.681 175.900 0.031 0.000 1.159 97 Y CA -0.661 57.295 58.100 -0.241 0.000 1.261 97 Y CB 0.764 39.090 38.460 -0.223 0.000 1.119 97 Y HN 0.090 nan 8.280 nan 0.000 0.524 98 A N 0.667 123.566 122.820 0.130 0.000 2.260 98 A HA 0.355 4.676 4.320 0.002 0.000 0.314 98 A C 0.684 178.342 177.584 0.123 0.000 1.257 98 A CA -0.430 51.640 52.037 0.055 0.000 0.871 98 A CB 0.688 19.608 19.000 -0.134 0.000 1.166 98 A HN 0.373 nan 8.150 nan 0.000 0.522 99 L N 3.139 124.439 121.223 0.127 0.000 2.056 99 L HA 0.084 4.425 4.340 0.002 0.000 0.207 99 L C 1.247 178.210 176.870 0.155 0.000 1.078 99 L CA 2.811 57.736 54.840 0.142 0.000 0.749 99 L CB -0.332 41.812 42.059 0.142 0.000 0.901 99 L HN 0.853 nan 8.230 nan 0.000 0.433 100 T N -4.167 110.464 114.554 0.128 0.000 2.883 100 T HA 0.494 4.845 4.350 0.002 0.000 0.296 100 T C -0.762 174.005 174.700 0.112 0.000 1.117 100 T CA -0.634 61.588 62.100 0.204 0.000 1.006 100 T CB 1.300 70.322 68.868 0.257 0.000 1.191 100 T HN -0.097 nan 8.240 nan 0.000 0.508 101 F N 0.731 120.713 119.950 0.052 0.000 2.495 101 F HA 0.677 5.205 4.527 0.002 0.000 0.327 101 F C 0.317 176.122 175.800 0.007 0.000 1.103 101 F CA -0.834 57.165 58.000 -0.000 0.000 0.949 101 F CB 2.380 41.338 39.000 -0.069 0.000 1.142 101 F HN 0.645 nan 8.300 nan 0.000 0.457 102 K N 3.840 124.338 120.400 0.163 0.000 2.394 102 K HA 0.603 4.924 4.320 0.002 0.000 0.260 102 K C -1.433 175.275 176.600 0.180 0.000 0.967 102 K CA -0.702 55.675 56.287 0.150 0.000 0.855 102 K CB 0.879 33.434 32.500 0.091 0.000 1.101 102 K HN 0.554 nan 8.250 nan 0.000 0.433 103 M N 3.394 123.126 119.600 0.219 0.000 2.149 103 M HA 0.264 4.745 4.480 0.002 0.000 0.342 103 M C -0.376 176.158 176.300 0.391 0.000 1.068 103 M CA -0.581 54.899 55.300 0.300 0.000 0.991 103 M CB 1.328 34.055 32.600 0.211 0.000 1.596 103 M HN 0.392 nan 8.290 nan 0.000 0.439 104 N N 2.190 121.176 118.700 0.477 0.000 2.419 104 N HA 0.083 4.824 4.740 0.002 0.000 0.264 104 N C 0.441 176.370 175.510 0.697 0.000 1.031 104 N CA 0.005 53.372 53.050 0.529 0.000 0.951 104 N CB 0.503 39.315 38.487 0.542 0.000 1.101 104 N HN 0.682 nan 8.380 nan 0.000 0.488 105 F N 4.556 124.748 119.950 0.404 0.000 2.202 105 F HA -0.178 4.349 4.527 0.001 0.000 0.301 105 F C 2.039 178.069 175.800 0.385 0.000 1.082 105 F CA 1.793 60.030 58.000 0.395 0.000 1.313 105 F CB -0.023 39.114 39.000 0.228 0.000 1.024 105 F HN 0.663 nan 8.300 nan 0.000 0.495 106 A N -0.172 122.842 122.820 0.323 0.000 1.986 106 A HA -0.222 4.099 4.320 0.002 0.000 0.220 106 A C 1.966 179.418 177.584 -0.221 0.000 1.171 106 A CA 1.814 53.850 52.037 -0.001 0.000 0.640 106 A CB -1.540 17.395 19.000 -0.108 0.000 0.811 106 A HN 0.476 nan 8.150 nan 0.000 0.451 107 F N -2.592 117.383 119.950 0.040 0.000 2.558 107 F HA 0.007 4.535 4.527 0.001 0.000 0.298 107 F C 1.597 177.300 175.800 -0.162 0.000 1.119 107 F CA 0.827 58.764 58.000 -0.104 0.000 1.451 107 F CB -0.191 38.718 39.000 -0.153 0.000 1.091 107 F HN 0.296 nan 8.300 nan 0.000 0.563 108 Y N -2.068 118.322 120.300 0.149 0.000 2.458 108 Y HA 0.147 4.697 4.550 0.001 0.000 0.254 108 Y C 1.843 177.718 175.900 -0.042 0.000 1.120 108 Y CA -0.139 58.063 58.100 0.170 0.000 1.282 108 Y CB 0.080 38.567 38.460 0.045 0.000 1.109 108 Y HN -0.015 nan 8.280 nan 0.000 0.526 109 I N 1.223 121.680 120.570 -0.189 0.000 3.228 109 I HA 0.083 4.254 4.170 0.002 0.000 0.279 109 I C -0.998 175.013 176.117 -0.177 0.000 1.221 109 I CA -0.389 60.781 61.300 -0.217 0.000 1.458 109 I CB -0.619 37.187 38.000 -0.324 0.000 1.105 109 I HN -0.117 nan 8.210 nan 0.000 0.445 110 P HA -0.070 nan 4.420 nan 0.000 0.245 110 P C 0.371 177.377 177.300 -0.491 0.000 1.212 110 P CA 1.191 64.002 63.100 -0.481 0.000 0.774 110 P CB -0.201 31.122 31.700 -0.629 0.000 0.999 111 Y N -0.480 119.862 120.300 0.070 0.000 2.458 111 Y HA 0.440 4.992 4.550 0.002 0.000 0.256 111 Y C 1.809 177.761 175.900 0.087 0.000 1.159 111 Y CA 0.211 58.353 58.100 0.071 0.000 1.261 111 Y CB -0.323 38.241 38.460 0.173 0.000 1.119 111 Y HN 0.060 nan 8.280 nan 0.000 0.524 112 G N 0.636 109.522 108.800 0.144 0.000 2.499 112 G HA2 -0.349 3.612 3.960 0.002 0.000 0.232 112 G HA3 -0.349 3.612 3.960 0.002 0.000 0.232 112 G C 1.233 176.226 174.900 0.156 0.000 1.251 112 G CA 0.198 45.368 45.100 0.116 0.000 0.917 112 G HN 0.508 nan 8.290 nan 0.000 0.580 113 S N -0.561 115.217 115.700 0.129 0.000 2.400 113 S HA -0.076 4.395 4.470 0.002 0.000 0.232 113 S C 2.478 177.190 174.600 0.188 0.000 1.025 113 S CA 2.635 60.910 58.200 0.124 0.000 0.993 113 S CB -0.389 62.858 63.200 0.077 0.000 0.808 113 S HN 2.009 nan 8.310 nan 0.000 0.478 114 V N 2.671 122.737 119.914 0.254 0.000 2.332 114 V HA -0.061 4.060 4.120 0.002 0.000 0.248 114 V C 2.490 178.814 176.094 0.384 0.000 1.055 114 V CA 2.355 64.855 62.300 0.333 0.000 1.038 114 V CB -1.416 30.676 31.823 0.449 0.000 0.651 114 V HN 0.634 nan 8.190 nan 0.000 0.450 115 G N -0.434 108.646 108.800 0.466 0.000 2.471 115 G HA2 -0.143 3.818 3.960 0.002 0.000 0.219 115 G HA3 -0.143 3.818 3.960 0.002 0.000 0.219 115 G C 1.404 176.469 174.900 0.276 0.000 1.125 115 G CA 0.860 46.219 45.100 0.431 0.000 0.775 115 G HN 0.491 nan 8.290 nan 0.000 0.548 116 I N 1.527 122.241 120.570 0.240 0.000 2.353 116 I HA -0.033 4.138 4.170 0.002 0.000 0.248 116 I C 2.039 178.296 176.117 0.233 0.000 1.119 116 I CA 0.698 62.135 61.300 0.229 0.000 1.417 116 I CB -0.818 37.305 38.000 0.204 0.000 1.078 116 I HN 0.053 nan 8.210 nan 0.000 0.421 117 D N 1.064 121.597 120.400 0.222 0.000 2.123 117 D HA -0.125 4.516 4.640 0.002 0.000 0.196 117 D C 2.476 178.907 176.300 0.219 0.000 0.992 117 D CA 1.032 55.176 54.000 0.239 0.000 0.833 117 D CB -0.189 40.741 40.800 0.216 0.000 0.954 117 D HN 0.108 nan 8.370 nan 0.000 0.455 118 V N 1.110 121.094 119.914 0.117 0.000 2.287 118 V HA -0.239 3.882 4.120 0.002 0.000 0.248 118 V C 2.529 178.536 176.094 -0.146 0.000 1.053 118 V CA 1.232 63.407 62.300 -0.208 0.000 1.027 118 V CB -0.527 30.858 31.823 -0.731 0.000 0.646 118 V HN 0.144 nan 8.190 nan 0.000 0.447 119 L N 0.459 121.642 121.223 -0.066 0.000 2.042 119 L HA -0.174 4.167 4.340 0.002 0.000 0.210 119 L C 2.423 179.319 176.870 0.044 0.000 1.076 119 L CA 2.309 57.046 54.840 -0.172 0.000 0.749 119 L CB -0.793 41.161 42.059 -0.175 0.000 0.893 119 L HN 0.298 nan 8.230 nan 0.000 0.432 120 K N -0.022 120.433 120.400 0.091 0.000 2.032 120 K HA -0.192 4.129 4.320 0.002 0.000 0.209 120 K C 1.912 178.547 176.600 0.058 0.000 1.048 120 K CA 1.899 58.217 56.287 0.053 0.000 0.927 120 K CB -0.512 32.044 32.500 0.093 0.000 0.712 120 K HN 0.365 nan 8.250 nan 0.000 0.441 121 N N 0.039 118.781 118.700 0.071 0.000 2.166 121 N HA -0.121 4.620 4.740 0.002 0.000 0.186 121 N C 1.711 177.313 175.510 0.152 0.000 1.019 121 N CA 1.308 54.427 53.050 0.115 0.000 0.856 121 N CB -0.296 38.254 38.487 0.104 0.000 0.993 121 N HN 0.040 nan 8.380 nan 0.000 0.426 122 V N 0.478 120.413 119.914 0.035 0.000 2.343 122 V HA -0.186 3.935 4.120 0.002 0.000 0.247 122 V C 1.854 177.928 176.094 -0.034 0.000 1.051 122 V CA 1.317 63.611 62.300 -0.010 0.000 1.036 122 V CB -0.587 31.145 31.823 -0.152 0.000 0.654 122 V HN 0.121 nan 8.190 nan 0.000 0.451 123 F N 0.477 120.379 119.950 -0.081 0.000 2.186 123 F HA -0.128 4.400 4.527 0.001 0.000 0.299 123 F C 2.277 178.054 175.800 -0.040 0.000 1.090 123 F CA 1.668 59.615 58.000 -0.089 0.000 1.307 123 F CB -0.444 38.450 39.000 -0.178 0.000 1.019 123 F HN 0.207 nan 8.300 nan 0.000 0.489 124 D N -1.147 119.325 120.400 0.119 0.000 2.117 124 D HA -0.236 4.405 4.640 0.002 0.000 0.197 124 D C 1.996 178.356 176.300 0.100 0.000 0.987 124 D CA 1.276 55.320 54.000 0.073 0.000 0.829 124 D CB -0.657 40.177 40.800 0.056 0.000 0.961 124 D HN 0.273 nan 8.370 nan 0.000 0.460 125 Y N 1.151 121.433 120.300 -0.029 0.000 2.163 125 Y HA -0.094 4.457 4.550 0.001 0.000 0.288 125 Y C 2.256 178.051 175.900 -0.175 0.000 1.136 125 Y CA 1.184 59.221 58.100 -0.104 0.000 1.147 125 Y CB -0.334 38.090 38.460 -0.060 0.000 0.987 125 Y HN -0.098 nan 8.280 nan 0.000 0.509 126 L N -1.492 119.681 121.223 -0.083 0.000 2.083 126 L HA -0.257 4.084 4.340 0.002 0.000 0.209 126 L C 2.199 178.971 176.870 -0.163 0.000 1.083 126 L CA 1.562 56.271 54.840 -0.218 0.000 0.752 126 L CB -0.849 41.029 42.059 -0.301 0.000 0.899 126 L HN 0.261 nan 8.230 nan 0.000 0.433 127 Y N 1.061 121.246 120.300 -0.191 0.000 2.165 127 Y HA -0.264 4.287 4.550 0.001 0.000 0.286 127 Y C 2.682 178.421 175.900 -0.268 0.000 1.155 127 Y CA 1.637 59.641 58.100 -0.160 0.000 1.164 127 Y CB 0.056 38.460 38.460 -0.094 0.000 0.978 127 Y HN 0.132 nan 8.280 nan 0.000 0.513 128 E N 0.136 120.166 120.200 -0.285 0.000 2.106 128 E HA -0.147 4.204 4.350 0.002 0.000 0.192 128 E C 2.011 178.044 176.600 -0.946 0.000 0.984 128 E CA 1.149 57.141 56.400 -0.680 0.000 0.806 128 E CB -0.375 28.814 29.700 -0.853 0.000 0.750 128 E HN 0.526 nan 8.360 nan 0.000 0.458 129 L N 0.363 121.161 121.223 -0.708 0.000 2.599 129 L HA 0.045 4.386 4.340 0.002 0.000 0.230 129 L C 0.004 176.680 176.870 -0.323 0.000 1.141 129 L CA -0.088 54.446 54.840 -0.511 0.000 0.877 129 L CB -0.686 41.124 42.059 -0.416 0.000 1.009 129 L HN 0.110 nan 8.230 nan 0.000 0.447 130 N N 0.892 119.387 118.700 -0.342 0.000 2.699 130 N HA -0.202 4.539 4.740 0.002 0.000 0.256 130 N C -0.568 174.867 175.510 -0.126 0.000 0.993 130 N CA 0.201 53.101 53.050 -0.250 0.000 0.759 130 N CB -0.689 37.673 38.487 -0.208 0.000 0.906 130 N HN 0.304 nan 8.380 nan 0.000 0.541 131 I N 0.413 120.921 120.570 -0.103 0.000 2.354 131 I HA 0.335 4.506 4.170 0.002 0.000 0.292 131 I C -2.102 174.063 176.117 0.080 0.000 0.989 131 I CA -2.183 59.126 61.300 0.015 0.000 1.188 131 I CB 1.616 39.630 38.000 0.024 0.000 1.342 131 I HN -0.131 nan 8.210 nan 0.000 0.457 132 P HA 0.038 nan 4.420 nan 0.000 0.266 132 P C -0.642 176.838 177.300 0.300 0.000 1.195 132 P CA 0.084 63.383 63.100 0.332 0.000 0.768 132 P CB 0.458 32.436 31.700 0.464 0.000 0.838 133 T N 0.586 115.278 114.554 0.231 0.000 2.907 133 T HA 0.795 5.146 4.350 0.002 0.000 0.292 133 T C -0.395 174.394 174.700 0.149 0.000 1.043 133 T CA -0.811 61.369 62.100 0.134 0.000 1.003 133 T CB 1.018 69.902 68.868 0.027 0.000 1.084 133 T HN 0.137 nan 8.240 nan 0.000 0.483 134 I N 2.027 122.717 120.570 0.199 0.000 2.499 134 I HA 0.384 4.555 4.170 0.002 0.000 0.288 134 I C -1.218 175.068 176.117 0.281 0.000 1.048 134 I CA -1.158 60.276 61.300 0.223 0.000 1.062 134 I CB 2.165 40.316 38.000 0.251 0.000 1.238 134 I HN 0.490 nan 8.210 nan 0.000 0.426 135 L N 5.842 127.202 121.223 0.227 0.000 2.257 135 L HA 0.397 4.737 4.340 0.002 0.000 0.290 135 L C -0.342 176.622 176.870 0.155 0.000 1.044 135 L CA 0.141 55.107 54.840 0.210 0.000 0.810 135 L CB 0.744 42.776 42.059 -0.046 0.000 1.193 135 L HN 0.434 nan 8.230 nan 0.000 0.425 136 D N 5.153 125.682 120.400 0.215 0.000 2.411 136 D HA 0.179 4.820 4.640 0.002 0.000 0.225 136 D C 0.254 176.674 176.300 0.200 0.000 1.156 136 D CA 0.201 54.315 54.000 0.190 0.000 0.874 136 D CB 0.826 41.746 40.800 0.199 0.000 1.034 136 D HN 0.712 nan 8.370 nan 0.000 0.502 137 M N 2.072 121.731 119.600 0.099 0.000 2.211 137 M HA 0.128 4.609 4.480 0.002 0.000 0.338 137 M C -0.098 176.174 176.300 -0.047 0.000 0.893 137 M CA -0.128 55.185 55.300 0.023 0.000 1.096 137 M CB 0.315 32.815 32.600 -0.166 0.000 1.923 137 M HN 0.159 nan 8.290 nan 0.000 0.656 138 K N 2.307 122.704 120.400 -0.006 0.000 3.148 138 K HA -0.162 4.159 4.320 0.002 0.000 0.267 138 K C -0.200 176.356 176.600 -0.073 0.000 0.996 138 K CA 0.693 56.983 56.287 0.004 0.000 0.737 138 K CB -2.311 30.215 32.500 0.043 0.000 1.308 138 K HN 0.705 nan 8.250 nan 0.000 0.470 139 I N -0.775 119.696 120.570 -0.165 0.000 2.754 139 I HA 0.190 4.361 4.170 0.002 0.000 0.285 139 I C 0.262 176.318 176.117 -0.101 0.000 1.166 139 I CA 0.062 61.172 61.300 -0.316 0.000 1.417 139 I CB 0.668 38.341 38.000 -0.545 0.000 1.382 139 I HN 0.369 nan 8.210 nan 0.000 0.588 140 N N 2.616 121.287 118.700 -0.048 0.000 2.521 140 N HA 0.555 5.296 4.740 0.002 0.000 0.269 140 N C -1.626 173.958 175.510 0.122 0.000 1.079 140 N CA -0.884 52.202 53.050 0.059 0.000 0.980 140 N CB 2.233 40.759 38.487 0.065 0.000 1.667 140 N HN 0.818 nan 8.380 nan 0.000 0.498 141 D N 0.390 120.864 120.400 0.124 0.000 2.879 141 D HA 0.266 4.907 4.640 0.002 0.000 0.346 141 D C -0.869 175.471 176.300 0.066 0.000 1.390 141 D CA -0.537 53.525 54.000 0.103 0.000 0.838 141 D CB 1.450 42.331 40.800 0.134 0.000 1.416 141 D HN 0.582 nan 8.370 nan 0.000 0.493 142 I N -1.019 119.575 120.570 0.040 0.000 3.004 142 I HA 0.476 4.647 4.170 0.002 0.000 0.287 142 I C 1.608 177.741 176.117 0.026 0.000 1.144 142 I CA 0.063 61.377 61.300 0.023 0.000 1.353 142 I CB 0.555 38.559 38.000 0.007 0.000 1.417 142 I HN 0.400 nan 8.210 nan 0.000 0.602 143 G N 2.237 111.049 108.800 0.021 0.000 2.491 143 G HA2 -0.344 3.617 3.960 0.002 0.000 0.218 143 G HA3 -0.344 3.617 3.960 0.002 0.000 0.218 143 G C 1.344 176.250 174.900 0.010 0.000 1.180 143 G CA 1.233 46.348 45.100 0.024 0.000 0.774 143 G HN 0.943 nan 8.290 nan 0.000 0.562 144 N N 0.028 118.725 118.700 -0.006 0.000 2.149 144 N HA -0.130 4.611 4.740 0.002 0.000 0.188 144 N C 2.090 177.576 175.510 -0.042 0.000 1.019 144 N CA 1.849 54.886 53.050 -0.022 0.000 0.857 144 N CB -0.166 38.305 38.487 -0.026 0.000 0.997 144 N HN 0.274 nan 8.380 nan 0.000 0.426 145 T N 0.240 114.768 114.554 -0.044 0.000 2.812 145 T HA -0.036 4.315 4.350 0.002 0.000 0.264 145 T C 1.868 176.496 174.700 -0.120 0.000 1.042 145 T CA 0.498 62.544 62.100 -0.091 0.000 1.140 145 T CB -0.245 68.580 68.868 -0.071 0.000 0.870 145 T HN 0.037 nan 8.240 nan 0.000 0.445 146 V N 1.422 121.330 119.914 -0.010 0.000 2.913 146 V HA -0.087 4.034 4.120 0.002 0.000 0.260 146 V C 2.231 178.364 176.094 0.065 0.000 1.098 146 V CA 1.384 63.740 62.300 0.093 0.000 1.121 146 V CB -0.472 31.450 31.823 0.165 0.000 0.714 146 V HN 0.451 nan 8.190 nan 0.000 0.487 147 K N 0.101 120.507 120.400 0.011 0.000 2.152 147 K HA -0.187 4.134 4.320 0.002 0.000 0.206 147 K C 1.869 178.457 176.600 -0.020 0.000 1.048 147 K CA 1.602 57.895 56.287 0.009 0.000 0.933 147 K CB -0.279 32.211 32.500 -0.016 0.000 0.721 147 K HN 0.527 nan 8.250 nan 0.000 0.447 148 N N 0.258 118.889 118.700 -0.114 0.000 2.120 148 N HA -0.155 4.586 4.740 0.002 0.000 0.188 148 N C 1.780 177.222 175.510 -0.113 0.000 1.024 148 N CA 1.347 54.293 53.050 -0.174 0.000 0.852 148 N CB -0.279 38.010 38.487 -0.331 0.000 1.003 148 N HN 0.235 nan 8.380 nan 0.000 0.424 149 Y N 1.596 121.884 120.300 -0.021 0.000 2.181 149 Y HA -0.052 4.499 4.550 0.002 0.000 0.288 149 Y C 2.629 178.515 175.900 -0.023 0.000 1.146 149 Y CA 0.709 58.798 58.100 -0.017 0.000 1.164 149 Y CB -0.621 37.811 38.460 -0.046 0.000 0.982 149 Y HN 0.023 nan 8.280 nan 0.000 0.515 150 R N 0.886 121.493 120.500 0.179 0.000 2.096 150 R HA -0.254 4.087 4.340 0.002 0.000 0.240 150 R C 2.353 178.694 176.300 0.068 0.000 1.139 150 R CA 2.176 58.386 56.100 0.184 0.000 0.952 150 R CB -0.256 30.160 30.300 0.192 0.000 0.854 150 R HN 0.305 nan 8.270 nan 0.000 0.436 151 K N -0.500 119.931 120.400 0.052 0.000 2.032 151 K HA -0.209 4.112 4.320 0.002 0.000 0.209 151 K C 2.009 178.633 176.600 0.040 0.000 1.048 151 K CA 1.799 58.106 56.287 0.034 0.000 0.927 151 K CB -0.386 32.131 32.500 0.028 0.000 0.712 151 K HN 0.141 nan 8.250 nan 0.000 0.441 152 F N 1.613 121.506 119.950 -0.096 0.000 2.095 152 F HA -0.158 4.370 4.527 0.001 0.000 0.298 152 F C 1.741 177.430 175.800 -0.185 0.000 1.104 152 F CA 1.494 59.434 58.000 -0.099 0.000 1.232 152 F CB -0.262 38.673 39.000 -0.107 0.000 0.987 152 F HN 0.014 nan 8.300 nan 0.000 0.475 153 I N -1.496 118.742 120.570 -0.553 0.000 2.277 153 I HA -0.235 3.936 4.170 0.002 0.000 0.243 153 I C 1.834 177.345 176.117 -1.010 0.000 1.094 153 I CA 1.090 61.783 61.300 -1.013 0.000 1.393 153 I CB -0.413 36.917 38.000 -1.117 0.000 1.078 153 I HN 0.013 nan 8.210 nan 0.000 0.417 154 F N 0.308 119.971 119.950 -0.478 0.000 2.656 154 F HA 0.105 4.633 4.527 0.001 0.000 0.291 154 F C 2.270 177.828 175.800 -0.402 0.000 1.122 154 F CA 0.360 57.992 58.000 -0.612 0.000 1.427 154 F CB -0.161 38.039 39.000 -1.334 0.000 1.125 154 F HN -0.035 nan 8.300 nan 0.000 0.583 155 E N -1.285 118.834 120.200 -0.135 0.000 2.110 155 E HA -0.087 4.264 4.350 0.002 0.000 0.193 155 E C 1.569 178.115 176.600 -0.091 0.000 0.950 155 E CA 0.520 56.884 56.400 -0.060 0.000 0.840 155 E CB -0.333 29.374 29.700 0.011 0.000 0.809 155 E HN 0.310 nan 8.360 nan 0.000 0.465 156 Y N 1.695 121.870 120.300 -0.209 0.000 2.130 156 Y HA -0.065 4.485 4.550 0.001 0.000 0.287 156 Y C 1.950 177.657 175.900 -0.321 0.000 1.124 156 Y CA 1.402 59.382 58.100 -0.200 0.000 1.118 156 Y CB -0.111 38.294 38.460 -0.092 0.000 0.994 156 Y HN -0.101 nan 8.280 nan 0.000 0.497 157 L N 0.160 121.044 121.223 -0.565 0.000 2.313 157 L HA -0.088 4.253 4.340 0.002 0.000 0.214 157 L C 0.874 177.457 176.870 -0.480 0.000 1.119 157 L CA 0.958 55.365 54.840 -0.721 0.000 0.809 157 L CB -0.386 40.918 42.059 -1.258 0.000 0.933 157 L HN 0.162 nan 8.230 nan 0.000 0.449 158 K N 0.359 120.522 120.400 -0.396 0.000 3.071 158 K HA -0.171 4.150 4.320 0.002 0.000 0.265 158 K C 0.417 176.992 176.600 -0.042 0.000 1.060 158 K CA 0.295 56.448 56.287 -0.224 0.000 0.767 158 K CB -1.515 30.751 32.500 -0.390 0.000 1.241 158 K HN 0.275 nan 8.250 nan 0.000 0.486 159 S N 0.432 116.022 115.700 -0.184 0.000 2.573 159 S HA -0.002 4.469 4.470 0.002 0.000 0.277 159 S C 1.146 175.811 174.600 0.108 0.000 1.346 159 S CA -0.398 57.813 58.200 0.019 0.000 1.034 159 S CB 0.649 63.672 63.200 -0.295 0.000 0.879 159 S HN 0.187 nan 8.310 nan 0.000 0.528 160 D N 1.049 121.478 120.400 0.048 0.000 2.234 160 D HA 0.075 4.716 4.640 0.002 0.000 0.205 160 D C 0.682 176.776 176.300 -0.343 0.000 0.962 160 D CA 0.933 54.817 54.000 -0.193 0.000 0.855 160 D CB 0.117 40.621 40.800 -0.493 0.000 0.951 160 D HN 0.591 nan 8.370 nan 0.000 0.500 161 S N -0.994 114.593 115.700 -0.189 0.000 2.636 161 S HA 0.579 5.050 4.470 0.002 0.000 0.268 161 S C -0.646 173.993 174.600 0.064 0.000 1.159 161 S CA -1.003 57.168 58.200 -0.049 0.000 0.815 161 S CB 2.089 65.070 63.200 -0.366 0.000 1.130 161 S HN 0.314 nan 8.310 nan 0.000 0.471 162 C N -0.082 119.319 119.300 0.168 0.000 3.291 162 C HA 0.959 5.420 4.460 0.002 0.000 0.316 162 C C 0.039 175.170 174.990 0.235 0.000 1.391 162 C CA -0.039 59.047 59.018 0.112 0.000 1.394 162 C CB 0.739 28.428 27.740 -0.085 0.000 1.744 162 C HN 1.368 nan 8.230 nan 0.000 0.461 163 T N -0.161 114.507 114.554 0.190 0.000 2.907 163 T HA 0.752 5.103 4.350 0.002 0.000 0.284 163 T C -0.597 174.178 174.700 0.125 0.000 1.004 163 T CA -0.465 61.764 62.100 0.214 0.000 1.063 163 T CB 1.229 70.209 68.868 0.186 0.000 0.992 163 T HN 1.214 nan 8.240 nan 0.000 0.483 164 V N 2.496 122.498 119.914 0.147 0.000 2.841 164 V HA 0.517 4.638 4.120 0.002 0.000 0.310 164 V C -0.693 175.473 176.094 0.120 0.000 1.090 164 V CA -1.098 61.266 62.300 0.106 0.000 0.930 164 V CB 2.125 34.022 31.823 0.123 0.000 1.014 164 V HN 1.017 nan 8.190 nan 0.000 0.425 165 N N 3.855 122.611 118.700 0.093 0.000 2.469 165 N HA 0.365 5.106 4.740 0.002 0.000 0.253 165 N C 0.180 175.764 175.510 0.123 0.000 0.970 165 N CA -0.505 52.613 53.050 0.114 0.000 0.940 165 N CB 1.488 40.032 38.487 0.095 0.000 1.128 165 N HN 0.808 nan 8.380 nan 0.000 0.503 166 I N 1.407 122.061 120.570 0.139 0.000 3.855 166 I HA 0.166 4.337 4.170 0.002 0.000 0.327 166 I C 0.990 177.173 176.117 0.110 0.000 1.359 166 I CA -0.559 60.809 61.300 0.113 0.000 1.142 166 I CB -0.334 37.728 38.000 0.104 0.000 1.041 166 I HN 0.315 nan 8.210 nan 0.000 0.403 167 Y N 1.945 122.263 120.300 0.029 0.000 2.193 167 Y HA -0.230 4.319 4.550 -0.001 0.000 0.285 167 Y C 2.285 178.183 175.900 -0.004 0.000 1.166 167 Y CA 1.966 60.069 58.100 0.005 0.000 1.181 167 Y CB -0.139 38.312 38.460 -0.016 0.000 0.976 167 Y HN 0.232 nan 8.280 nan 0.000 0.520 168 M N -0.618 118.930 119.600 -0.087 0.000 2.213 168 M HA 0.011 4.492 4.480 0.002 0.000 0.263 168 M C 1.015 177.217 176.300 -0.163 0.000 1.062 168 M CA 1.525 56.737 55.300 -0.147 0.000 1.105 168 M CB -0.400 32.186 32.600 -0.024 0.000 1.385 168 M HN 0.405 nan 8.290 nan 0.000 0.417 169 G N -1.536 107.204 108.800 -0.100 0.000 2.352 169 G HA2 0.047 4.008 3.960 0.002 0.000 0.302 169 G HA3 0.047 4.008 3.960 0.002 0.000 0.302 169 G C 0.038 174.928 174.900 -0.017 0.000 1.370 169 G CA -0.139 44.916 45.100 -0.074 0.000 0.918 169 G HN 0.116 nan 8.290 nan 0.000 0.610 170 T N -1.905 112.642 114.554 -0.011 0.000 3.057 170 T HA 0.044 4.395 4.350 0.002 0.000 0.254 170 T C 1.795 176.503 174.700 0.012 0.000 1.094 170 T CA 1.305 63.415 62.100 0.017 0.000 1.088 170 T CB 0.020 68.900 68.868 0.021 0.000 0.934 170 T HN 0.465 nan 8.240 nan 0.000 0.497 171 N N 2.524 121.216 118.700 -0.014 0.000 2.137 171 N HA -0.186 4.555 4.740 0.002 0.000 0.190 171 N C 2.016 177.542 175.510 0.027 0.000 1.017 171 N CA 2.078 55.119 53.050 -0.015 0.000 0.859 171 N CB -0.612 37.858 38.487 -0.028 0.000 1.002 171 N HN 0.752 nan 8.380 nan 0.000 0.428 172 M N -0.947 118.675 119.600 0.037 0.000 2.195 172 M HA -0.151 4.330 4.480 0.002 0.000 0.260 172 M C 1.618 177.972 176.300 0.089 0.000 1.066 172 M CA 1.506 56.843 55.300 0.063 0.000 1.089 172 M CB -0.611 32.030 32.600 0.068 0.000 1.377 172 M HN 0.062 nan 8.290 nan 0.000 0.411 173 L N 0.668 121.945 121.223 0.091 0.000 2.191 173 L HA -0.132 4.209 4.340 0.002 0.000 0.212 173 L C 2.424 179.378 176.870 0.139 0.000 1.103 173 L CA 1.311 56.219 54.840 0.113 0.000 0.769 173 L CB -0.715 41.407 42.059 0.106 0.000 0.908 173 L HN 0.410 nan 8.230 nan 0.000 0.438 174 K N -0.330 120.157 120.400 0.145 0.000 2.283 174 K HA -0.113 4.208 4.320 0.002 0.000 0.202 174 K C 0.702 177.411 176.600 0.181 0.000 1.048 174 K CA 0.892 57.306 56.287 0.211 0.000 0.948 174 K CB -0.022 32.606 32.500 0.213 0.000 0.742 174 K HN 0.299 nan 8.250 nan 0.000 0.458 175 D N -0.204 120.270 120.400 0.124 0.000 2.402 175 D HA 0.161 4.802 4.640 0.002 0.000 0.216 175 D C 1.233 177.607 176.300 0.124 0.000 1.128 175 D CA 0.307 54.362 54.000 0.092 0.000 0.833 175 D CB 0.538 41.377 40.800 0.065 0.000 0.971 175 D HN 0.187 nan 8.370 nan 0.000 0.503 176 I N -0.826 119.837 120.570 0.155 0.000 3.570 176 I HA -0.028 4.143 4.170 0.002 0.000 0.270 176 I C 1.570 177.804 176.117 0.195 0.000 1.162 176 I CA 0.314 61.738 61.300 0.208 0.000 1.413 176 I CB 0.492 38.614 38.000 0.204 0.000 1.437 176 I HN -0.070 nan 8.210 nan 0.000 0.457 177 C N 0.449 119.831 119.300 0.137 0.000 2.626 177 C HA 0.131 4.592 4.460 0.002 0.000 0.266 177 C C 0.188 175.221 174.990 0.071 0.000 1.317 177 C CA -0.007 59.048 59.018 0.062 0.000 1.716 177 C CB -1.419 26.348 27.740 0.046 0.000 1.819 177 C HN 0.409 nan 8.230 nan 0.000 0.578 178 Y N 0.807 121.055 120.300 -0.087 0.000 2.479 178 Y HA 0.517 5.068 4.550 0.002 0.000 0.338 178 Y C -1.611 174.169 175.900 -0.200 0.000 1.055 178 Y CA -1.509 56.426 58.100 -0.276 0.000 1.023 178 Y CB 0.850 39.202 38.460 -0.179 0.000 1.287 178 Y HN 0.026 nan 8.280 nan 0.000 0.447 179 D N 4.996 124.956 120.400 -0.734 0.000 2.454 179 D HA 0.172 4.813 4.640 0.002 0.000 0.247 179 D C 0.486 176.220 176.300 -0.944 0.000 1.129 179 D CA -0.104 53.524 54.000 -0.620 0.000 0.877 179 D CB 1.229 41.882 40.800 -0.246 0.000 1.082 179 D HN 0.914 nan 8.370 nan 0.000 0.537 180 E N 2.480 122.050 120.200 -1.049 0.000 2.072 180 E HA -0.217 4.134 4.350 0.002 0.000 0.191 180 E C 1.008 177.397 176.600 -0.350 0.000 0.985 180 E CA 0.850 56.756 56.400 -0.824 0.000 0.801 180 E CB 0.381 29.808 29.700 -0.456 0.000 0.750 180 E HN 0.379 nan 8.360 nan 0.000 0.452 181 E N 0.833 120.877 120.200 -0.261 0.000 2.085 181 E HA -0.174 4.177 4.350 0.002 0.000 0.194 181 E C 1.323 177.846 176.600 -0.128 0.000 0.994 181 E CA 1.616 57.929 56.400 -0.146 0.000 0.801 181 E CB 0.123 29.757 29.700 -0.110 0.000 0.743 181 E HN 0.147 nan 8.360 nan 0.000 0.453 182 K N -0.390 119.911 120.400 -0.166 0.000 2.358 182 K HA 0.130 4.451 4.320 0.002 0.000 0.197 182 K C 0.090 176.612 176.600 -0.130 0.000 1.025 182 K CA 0.269 56.485 56.287 -0.118 0.000 1.104 182 K CB 0.132 32.578 32.500 -0.090 0.000 0.855 182 K HN 0.120 nan 8.250 nan 0.000 0.531 183 N N 2.185 120.771 118.700 -0.190 0.000 2.714 183 N HA -0.181 4.560 4.740 0.002 0.000 0.253 183 N C -1.378 173.996 175.510 -0.228 0.000 1.024 183 N CA 0.684 53.649 53.050 -0.142 0.000 0.726 183 N CB -0.402 38.101 38.487 0.027 0.000 0.908 183 N HN 0.270 nan 8.380 nan 0.000 0.542 184 K N 1.077 121.195 120.400 -0.469 0.000 2.203 184 K HA 0.436 4.757 4.320 0.002 0.000 0.251 184 K C -1.106 174.900 176.600 -0.991 0.000 0.944 184 K CA -0.436 55.518 56.287 -0.556 0.000 0.829 184 K CB 1.144 33.366 32.500 -0.463 0.000 1.125 184 K HN 0.103 nan 8.250 nan 0.000 0.430 185 Y N 0.664 120.548 120.300 -0.694 0.000 2.462 185 Y HA 0.438 4.988 4.550 0.001 0.000 0.346 185 Y C -0.845 174.521 175.900 -0.889 0.000 0.976 185 Y CA -0.846 56.899 58.100 -0.592 0.000 1.044 185 Y CB 1.552 39.840 38.460 -0.287 0.000 1.230 185 Y HN 0.423 nan 8.280 nan 0.000 0.455 186 Y N -0.749 119.393 120.300 -0.264 0.000 2.588 186 Y HA 0.600 5.151 4.550 0.001 0.000 0.343 186 Y C -0.290 175.302 175.900 -0.513 0.000 1.065 186 Y CA -1.427 56.304 58.100 -0.615 0.000 1.038 186 Y CB 2.089 39.638 38.460 -1.520 0.000 1.297 186 Y HN 0.417 nan 8.280 nan 0.000 0.467 187 S N 0.653 116.129 115.700 -0.373 0.000 2.608 187 S HA 0.934 5.405 4.470 0.002 0.000 0.291 187 S C -0.743 173.656 174.600 -0.335 0.000 1.146 187 S CA -0.526 57.360 58.200 -0.522 0.000 1.043 187 S CB 1.465 64.131 63.200 -0.890 0.000 1.037 187 S HN 0.785 nan 8.310 nan 0.000 0.520 188 A N 1.401 123.991 122.820 -0.385 0.000 2.594 188 A HA 0.788 5.109 4.320 0.002 0.000 0.295 188 A C -1.805 175.666 177.584 -0.188 0.000 1.071 188 A CA -0.685 51.280 52.037 -0.120 0.000 0.685 188 A CB 0.808 19.838 19.000 0.051 0.000 1.285 188 A HN 0.612 nan 8.150 nan 0.000 0.405 189 F N 1.159 121.212 119.950 0.172 0.000 2.444 189 F HA 0.514 5.042 4.527 0.000 0.000 0.342 189 F C 0.630 176.553 175.800 0.206 0.000 1.121 189 F CA -0.608 57.529 58.000 0.229 0.000 0.997 189 F CB 2.155 41.306 39.000 0.253 0.000 1.130 189 F HN 0.528 nan 8.300 nan 0.000 0.454 190 V N 2.609 122.761 119.914 0.398 0.000 2.644 190 V HA 0.500 4.621 4.120 0.002 0.000 0.295 190 V C -0.092 176.187 176.094 0.308 0.000 1.053 190 V CA -1.085 61.402 62.300 0.312 0.000 0.987 190 V CB 1.306 33.296 31.823 0.277 0.000 1.006 190 V HN 0.612 nan 8.190 nan 0.000 0.472 191 L N 4.149 125.506 121.223 0.224 0.000 2.462 191 L HA 0.215 4.556 4.340 0.002 0.000 0.272 191 L C 0.830 177.801 176.870 0.169 0.000 1.166 191 L CA -0.015 54.935 54.840 0.183 0.000 0.880 191 L CB 0.937 43.080 42.059 0.141 0.000 1.142 191 L HN 0.666 nan 8.230 nan 0.000 0.473 192 V N 1.870 121.875 119.914 0.151 0.000 3.001 192 V HA 0.157 4.278 4.120 0.002 0.000 0.228 192 V C 0.066 176.218 176.094 0.096 0.000 1.204 192 V CA 0.444 62.815 62.300 0.118 0.000 1.247 192 V CB 0.568 32.422 31.823 0.053 0.000 1.093 192 V HN 0.722 nan 8.190 nan 0.000 0.504 193 K N 1.792 122.211 120.400 0.031 0.000 2.578 193 K HA 0.503 4.824 4.320 0.002 0.000 0.250 193 K C -0.485 176.092 176.600 -0.039 0.000 0.955 193 K CA -0.018 56.225 56.287 -0.074 0.000 0.825 193 K CB 1.522 33.858 32.500 -0.273 0.000 1.151 193 K HN 0.498 nan 8.250 nan 0.000 0.432 194 T N -0.493 114.046 114.554 -0.026 0.000 2.937 194 T HA 0.301 4.652 4.350 0.002 0.000 0.283 194 T C 1.074 175.752 174.700 -0.036 0.000 1.012 194 T CA -0.052 62.042 62.100 -0.009 0.000 0.997 194 T CB 1.205 70.086 68.868 0.023 0.000 1.136 194 T HN 0.571 nan 8.240 nan 0.000 0.551 195 T N -1.615 112.925 114.554 -0.022 0.000 3.067 195 T HA 0.041 4.392 4.350 0.002 0.000 0.261 195 T C 0.831 175.514 174.700 -0.028 0.000 1.110 195 T CA -0.291 61.788 62.100 -0.035 0.000 1.113 195 T CB -0.708 68.148 68.868 -0.019 0.000 0.917 195 T HN 0.779 nan 8.240 nan 0.000 0.499 196 N N 2.604 121.294 118.700 -0.016 0.000 2.479 196 N HA 0.078 4.819 4.740 0.002 0.000 0.257 196 N C -2.280 173.213 175.510 -0.030 0.000 1.232 196 N CA -1.322 51.719 53.050 -0.014 0.000 0.920 196 N CB 0.924 39.409 38.487 -0.004 0.000 1.105 196 N HN 0.035 nan 8.380 nan 0.000 0.444 197 P HA -0.132 nan 4.420 nan 0.000 0.219 197 P C 0.392 177.662 177.300 -0.049 0.000 1.146 197 P CA 1.369 64.449 63.100 -0.033 0.000 0.808 197 P CB 0.057 31.743 31.700 -0.023 0.000 0.779 198 D N -1.478 118.887 120.400 -0.058 0.000 2.395 198 D HA -0.000 4.641 4.640 0.002 0.000 0.226 198 D C 1.115 177.346 176.300 -0.114 0.000 1.146 198 D CA 0.171 54.116 54.000 -0.092 0.000 0.830 198 D CB -0.738 39.999 40.800 -0.105 0.000 0.958 198 D HN 0.127 nan 8.370 nan 0.000 0.501 199 S N -0.015 115.637 115.700 -0.079 0.000 2.440 199 S HA -0.159 4.312 4.470 0.002 0.000 0.238 199 S C 2.103 176.655 174.600 -0.079 0.000 1.010 199 S CA 0.708 58.868 58.200 -0.066 0.000 0.972 199 S CB -0.409 62.759 63.200 -0.052 0.000 0.774 199 S HN 0.353 nan 8.310 nan 0.000 0.501 200 A N 1.746 124.510 122.820 -0.094 0.000 2.019 200 A HA 0.098 4.419 4.320 0.002 0.000 0.219 200 A C 2.075 179.589 177.584 -0.117 0.000 1.164 200 A CA 1.136 53.126 52.037 -0.079 0.000 0.644 200 A CB -0.806 18.153 19.000 -0.068 0.000 0.805 200 A HN 0.589 nan 8.150 nan 0.000 0.449 201 I N -1.970 118.452 120.570 -0.248 0.000 2.194 201 I HA -0.293 3.878 4.170 0.002 0.000 0.246 201 I C 1.726 177.564 176.117 -0.465 0.000 1.093 201 I CA 1.850 62.876 61.300 -0.458 0.000 1.355 201 I CB 0.005 37.568 38.000 -0.728 0.000 1.046 201 I HN 0.379 nan 8.210 nan 0.000 0.413 202 F N -0.849 119.089 119.950 -0.021 0.000 2.667 202 F HA 0.146 4.672 4.527 -0.002 0.000 0.288 202 F C 2.329 178.140 175.800 0.018 0.000 1.086 202 F CA -0.041 57.947 58.000 -0.020 0.000 1.297 202 F CB -0.588 38.361 39.000 -0.085 0.000 1.059 202 F HN -0.087 nan 8.300 nan 0.000 0.624 203 Q N 0.354 120.255 119.800 0.168 0.000 2.245 203 Q HA -0.034 4.307 4.340 0.002 0.000 0.201 203 Q C 1.490 177.611 176.000 0.201 0.000 0.955 203 Q CA 1.158 57.063 55.803 0.171 0.000 0.870 203 Q CB 0.124 28.928 28.738 0.110 0.000 0.945 203 Q HN 0.376 nan 8.270 nan 0.000 0.461 204 K N -0.899 119.576 120.400 0.124 0.000 2.403 204 K HA 0.131 4.452 4.320 0.002 0.000 0.199 204 K C 1.356 178.001 176.600 0.075 0.000 1.199 204 K CA 0.106 56.468 56.287 0.125 0.000 0.924 204 K CB 0.447 32.986 32.500 0.066 0.000 1.137 204 K HN -0.013 nan 8.250 nan 0.000 0.510 205 N N 1.072 119.800 118.700 0.047 0.000 2.331 205 N HA 0.004 4.745 4.740 0.002 0.000 0.180 205 N C 0.424 175.969 175.510 0.059 0.000 1.019 205 N CA 0.693 53.763 53.050 0.033 0.000 0.881 205 N CB 0.059 38.545 38.487 -0.002 0.000 0.972 205 N HN 0.075 nan 8.380 nan 0.000 0.435 206 L N 0.542 121.823 121.223 0.097 0.000 2.375 206 L HA 0.315 4.656 4.340 0.002 0.000 0.271 206 L C 0.529 177.439 176.870 0.066 0.000 1.107 206 L CA -0.363 54.538 54.840 0.102 0.000 0.806 206 L CB 1.185 43.337 42.059 0.154 0.000 1.146 206 L HN 0.081 nan 8.230 nan 0.000 0.447 207 S N 2.208 117.934 115.700 0.044 0.000 2.625 207 S HA 0.788 5.259 4.470 0.002 0.000 0.271 207 S C -1.389 173.216 174.600 0.008 0.000 1.161 207 S CA -0.866 57.342 58.200 0.012 0.000 0.820 207 S CB 2.120 65.317 63.200 -0.005 0.000 1.137 207 S HN 0.410 nan 8.310 nan 0.000 0.470 208 L N 1.014 122.231 121.223 -0.010 0.000 2.470 208 L HA 0.631 4.972 4.340 0.002 0.000 0.268 208 L C -1.297 175.561 176.870 -0.019 0.000 0.964 208 L CA 0.312 55.147 54.840 -0.008 0.000 0.839 208 L CB 1.205 43.261 42.059 -0.004 0.000 1.276 208 L HN 0.858 nan 8.230 nan 0.000 0.403 209 D N 3.623 124.015 120.400 -0.014 0.000 2.723 209 D HA -0.248 4.393 4.640 0.002 0.000 0.236 209 D C 0.243 176.526 176.300 -0.028 0.000 1.138 209 D CA 1.440 55.430 54.000 -0.017 0.000 0.676 209 D CB -1.022 39.769 40.800 -0.015 0.000 1.069 209 D HN 0.980 nan 8.370 nan 0.000 0.430 210 N N -1.222 117.461 118.700 -0.029 0.000 2.708 210 N HA -0.278 4.463 4.740 0.002 0.000 0.249 210 N C -0.449 175.018 175.510 -0.071 0.000 1.097 210 N CA 1.313 54.339 53.050 -0.040 0.000 0.710 210 N CB -0.504 37.965 38.487 -0.031 0.000 1.032 210 N HN 0.497 nan 8.380 nan 0.000 0.551 211 K N 0.682 121.030 120.400 -0.087 0.000 2.324 211 K HA 0.309 4.630 4.320 0.002 0.000 0.253 211 K C -0.148 176.357 176.600 -0.159 0.000 0.932 211 K CA -0.661 55.533 56.287 -0.155 0.000 0.799 211 K CB 1.621 34.031 32.500 -0.149 0.000 1.154 211 K HN 0.106 nan 8.250 nan 0.000 0.425 212 Q N 0.600 120.261 119.800 -0.231 0.000 2.432 212 Q HA 0.025 4.366 4.340 0.002 0.000 0.264 212 Q C 1.178 177.073 176.000 -0.174 0.000 1.035 212 Q CA 0.082 55.793 55.803 -0.154 0.000 0.908 212 Q CB 0.728 29.415 28.738 -0.085 0.000 1.280 212 Q HN 0.836 nan 8.270 nan 0.000 0.455 213 A N 2.060 124.873 122.820 -0.012 0.000 1.917 213 A HA -0.272 4.049 4.320 0.002 0.000 0.219 213 A C 1.809 179.405 177.584 0.020 0.000 1.182 213 A CA 2.210 54.268 52.037 0.035 0.000 0.633 213 A CB -1.019 18.057 19.000 0.125 0.000 0.819 213 A HN 0.917 nan 8.150 nan 0.000 0.448 214 Y N -0.946 119.354 120.300 -0.001 0.000 2.274 214 Y HA -0.033 4.514 4.550 -0.003 0.000 0.290 214 Y C 1.857 177.734 175.900 -0.039 0.000 1.145 214 Y CA 1.117 59.207 58.100 -0.017 0.000 1.203 214 Y CB -0.917 37.530 38.460 -0.022 0.000 0.984 214 Y HN 0.005 nan 8.280 nan 0.000 0.533 215 V N 1.230 120.710 119.914 -0.724 0.000 2.323 215 V HA -0.246 3.875 4.120 0.002 0.000 0.244 215 V C 2.538 178.569 176.094 -0.104 0.000 1.041 215 V CA 1.479 63.523 62.300 -0.427 0.000 1.025 215 V CB -0.605 30.876 31.823 -0.569 0.000 0.656 215 V HN 0.424 nan 8.190 nan 0.000 0.451 216 I N -0.308 120.198 120.570 -0.105 0.000 2.151 216 I HA -0.343 3.828 4.170 0.002 0.000 0.243 216 I C 2.406 178.528 176.117 0.008 0.000 1.080 216 I CA 2.229 63.519 61.300 -0.016 0.000 1.339 216 I CB -0.951 37.041 38.000 -0.013 0.000 1.039 216 I HN 0.369 nan 8.210 nan 0.000 0.409 217 M N 0.462 120.061 119.600 -0.000 0.000 2.099 217 M HA -0.156 4.325 4.480 0.002 0.000 0.262 217 M C 2.413 178.694 176.300 -0.031 0.000 1.067 217 M CA 2.071 57.384 55.300 0.022 0.000 1.124 217 M CB -0.102 32.538 32.600 0.067 0.000 1.353 217 M HN 0.205 nan 8.290 nan 0.000 0.410 218 A N -0.222 122.482 122.820 -0.193 0.000 1.883 218 A HA -0.281 4.040 4.320 0.002 0.000 0.217 218 A C 1.932 179.370 177.584 -0.243 0.000 1.186 218 A CA 2.172 53.865 52.037 -0.572 0.000 0.624 218 A CB -1.002 17.269 19.000 -1.215 0.000 0.822 218 A HN 0.636 nan 8.150 nan 0.000 0.444 219 Q N -0.404 119.394 119.800 -0.003 0.000 2.084 219 Q HA -0.171 4.170 4.340 0.002 0.000 0.202 219 Q C 1.866 177.957 176.000 0.153 0.000 0.978 219 Q CA 1.951 57.885 55.803 0.219 0.000 0.844 219 Q CB -0.225 28.703 28.738 0.317 0.000 0.898 219 Q HN 0.612 nan 8.270 nan 0.000 0.426 220 E N -0.137 120.122 120.200 0.099 0.000 2.153 220 E HA -0.138 4.213 4.350 0.002 0.000 0.194 220 E C 1.804 178.467 176.600 0.105 0.000 0.988 220 E CA 1.106 57.558 56.400 0.087 0.000 0.811 220 E CB -0.384 29.348 29.700 0.054 0.000 0.746 220 E HN 0.493 nan 8.360 nan 0.000 0.466 221 A N 1.129 124.029 122.820 0.133 0.000 1.898 221 A HA -0.101 4.220 4.320 0.002 0.000 0.216 221 A C 2.369 180.057 177.584 0.173 0.000 1.181 221 A CA 0.876 53.017 52.037 0.174 0.000 0.620 221 A CB -0.626 18.538 19.000 0.273 0.000 0.819 221 A HN 0.174 nan 8.150 nan 0.000 0.442 222 L N -0.386 120.956 121.223 0.199 0.000 2.083 222 L HA -0.232 4.109 4.340 0.002 0.000 0.209 222 L C 2.327 179.287 176.870 0.150 0.000 1.083 222 L CA 1.661 56.601 54.840 0.167 0.000 0.752 222 L CB -0.808 41.376 42.059 0.209 0.000 0.899 222 L HN 0.536 nan 8.230 nan 0.000 0.433 223 N N -0.294 118.495 118.700 0.149 0.000 2.069 223 N HA -0.273 4.468 4.740 0.002 0.000 0.191 223 N C 1.837 177.428 175.510 0.135 0.000 1.031 223 N CA 1.343 54.471 53.050 0.130 0.000 0.852 223 N CB -0.157 38.394 38.487 0.106 0.000 1.018 223 N HN 0.166 nan 8.380 nan 0.000 0.423 224 M N 0.829 120.501 119.600 0.121 0.000 2.159 224 M HA -0.068 4.413 4.480 0.002 0.000 0.263 224 M C 2.177 178.575 176.300 0.164 0.000 1.063 224 M CA 1.264 56.647 55.300 0.138 0.000 1.110 224 M CB -0.492 32.166 32.600 0.097 0.000 1.374 224 M HN -0.021 nan 8.290 nan 0.000 0.411 225 S N -1.164 114.608 115.700 0.120 0.000 2.368 225 S HA -0.163 4.308 4.470 0.002 0.000 0.225 225 S C 2.142 176.779 174.600 0.062 0.000 1.030 225 S CA 1.897 60.146 58.200 0.082 0.000 0.999 225 S CB -0.657 62.582 63.200 0.065 0.000 0.844 225 S HN 0.694 nan 8.310 nan 0.000 0.459 226 S N -0.441 115.309 115.700 0.083 0.000 2.356 226 S HA -0.183 4.288 4.470 0.002 0.000 0.223 226 S C 1.742 176.367 174.600 0.042 0.000 1.032 226 S CA 1.603 59.837 58.200 0.056 0.000 1.005 226 S CB -0.921 62.329 63.200 0.082 0.000 0.867 226 S HN 0.747 nan 8.310 nan 0.000 0.449 227 Y N 1.804 122.101 120.300 -0.004 0.000 2.151 227 Y HA -0.085 4.466 4.550 0.002 0.000 0.284 227 Y C 1.830 177.697 175.900 -0.054 0.000 1.166 227 Y CA 1.991 60.081 58.100 -0.017 0.000 1.163 227 Y CB -0.351 38.109 38.460 0.000 0.000 0.974 227 Y HN 0.292 nan 8.280 nan 0.000 0.511 228 L N 0.534 121.711 121.223 -0.078 0.000 2.552 228 L HA -0.104 4.237 4.340 0.002 0.000 0.227 228 L C 0.319 177.043 176.870 -0.243 0.000 1.146 228 L CA 0.706 55.422 54.840 -0.206 0.000 0.858 228 L CB -0.501 41.551 42.059 -0.012 0.000 0.969 228 L HN 0.317 nan 8.230 nan 0.000 0.451 229 N N 0.069 118.649 118.700 -0.200 0.000 2.740 229 N HA -0.219 4.522 4.740 0.002 0.000 0.248 229 N C 0.955 176.308 175.510 -0.261 0.000 1.062 229 N CA 0.526 53.446 53.050 -0.217 0.000 0.704 229 N CB -1.482 36.845 38.487 -0.266 0.000 0.968 229 N HN 0.365 nan 8.380 nan 0.000 0.547 230 L N 0.464 121.591 121.223 -0.161 0.000 2.017 230 L HA -0.157 4.184 4.340 0.002 0.000 0.208 230 L C 2.240 179.008 176.870 -0.170 0.000 1.073 230 L CA 1.507 56.252 54.840 -0.158 0.000 0.745 230 L CB -0.234 41.785 42.059 -0.067 0.000 0.894 230 L HN 0.301 nan 8.230 nan 0.000 0.432 231 E N -0.436 119.704 120.200 -0.101 0.000 2.152 231 E HA -0.249 4.102 4.350 0.002 0.000 0.192 231 E C 2.100 178.639 176.600 -0.101 0.000 0.983 231 E CA 0.576 56.941 56.400 -0.059 0.000 0.818 231 E CB -0.043 29.657 29.700 -0.001 0.000 0.758 231 E HN 0.486 nan 8.360 nan 0.000 0.467 232 Q N 0.714 120.426 119.800 -0.146 0.000 2.248 232 Q HA -0.133 4.208 4.340 0.002 0.000 0.208 232 Q C 1.007 176.867 176.000 -0.233 0.000 0.984 232 Q CA 0.960 56.658 55.803 -0.175 0.000 0.875 232 Q CB 0.139 28.756 28.738 -0.202 0.000 0.910 232 Q HN 0.167 nan 8.270 nan 0.000 0.433 233 N N 0.336 118.839 118.700 -0.329 0.000 2.273 233 N HA 0.045 4.786 4.740 0.002 0.000 0.231 233 N C -0.757 174.628 175.510 -0.209 0.000 1.134 233 N CA 0.007 52.828 53.050 -0.383 0.000 0.856 233 N CB 0.708 38.673 38.487 -0.869 0.000 1.068 233 N HN 0.202 nan 8.380 nan 0.000 0.510 234 N N 1.214 119.838 118.700 -0.128 0.000 2.747 234 N HA -0.141 4.600 4.740 0.002 0.000 0.249 234 N C -0.649 174.844 175.510 -0.030 0.000 1.107 234 N CA 1.165 54.184 53.050 -0.052 0.000 0.707 234 N CB -0.665 37.803 38.487 -0.032 0.000 1.054 234 N HN 0.477 nan 8.380 nan 0.000 0.555 235 E N -0.501 119.657 120.200 -0.069 0.000 2.393 235 E HA 0.769 5.120 4.350 0.002 0.000 0.265 235 E C -0.021 176.526 176.600 -0.088 0.000 0.941 235 E CA -0.606 55.722 56.400 -0.121 0.000 0.801 235 E CB 1.481 31.089 29.700 -0.154 0.000 1.313 235 E HN 0.124 nan 8.360 nan 0.000 0.435 236 F N -1.865 117.948 119.950 -0.229 0.000 2.693 236 F HA 0.607 5.135 4.527 0.001 0.000 0.309 236 F C -1.304 174.333 175.800 -0.271 0.000 1.129 236 F CA -1.140 56.686 58.000 -0.291 0.000 0.948 236 F CB 0.678 39.352 39.000 -0.542 0.000 1.315 236 F HN 0.247 nan 8.300 nan 0.000 0.447 237 I N 2.034 122.632 120.570 0.047 0.000 2.339 237 I HA 0.659 4.830 4.170 0.002 0.000 0.290 237 I C 0.483 176.608 176.117 0.013 0.000 0.994 237 I CA -0.324 60.977 61.300 0.002 0.000 1.191 237 I CB 1.296 39.312 38.000 0.026 0.000 1.343 237 I HN 0.960 nan 8.210 nan 0.000 0.458 238 G N 5.132 113.925 108.800 -0.011 0.000 2.887 238 G HA2 0.719 4.680 3.960 0.002 0.000 0.277 238 G HA3 0.719 4.680 3.960 0.002 0.000 0.277 238 G C -1.268 173.711 174.900 0.131 0.000 1.346 238 G CA -0.352 44.675 45.100 -0.122 0.000 1.058 238 G HN 0.259 nan 8.290 nan 0.000 0.535 239 F N -0.659 119.552 119.950 0.436 0.000 2.520 239 F HA 0.496 5.028 4.527 0.008 0.000 0.322 239 F C 0.087 176.087 175.800 0.334 0.000 1.103 239 F CA -1.467 56.723 58.000 0.317 0.000 0.926 239 F CB 2.134 41.247 39.000 0.189 0.000 1.154 239 F HN 0.129 nan 8.300 nan 0.000 0.453 240 V N 3.954 124.132 119.914 0.441 0.000 2.385 240 V HA 0.493 4.614 4.120 0.002 0.000 0.269 240 V C -0.317 175.890 176.094 0.188 0.000 1.043 240 V CA -0.591 61.855 62.300 0.243 0.000 0.906 240 V CB 1.019 32.946 31.823 0.173 0.000 0.995 240 V HN 0.523 nan 8.190 nan 0.000 0.467 241 V N 4.149 124.151 119.914 0.147 0.000 2.483 241 V HA 0.596 4.717 4.120 0.002 0.000 0.297 241 V C 0.828 176.938 176.094 0.028 0.000 1.027 241 V CA -0.564 61.785 62.300 0.083 0.000 0.855 241 V CB 1.664 33.562 31.823 0.125 0.000 0.995 241 V HN 0.930 nan 8.190 nan 0.000 0.424 242 G N 2.852 111.638 108.800 -0.023 0.000 2.484 242 G HA2 0.357 4.318 3.960 0.002 0.000 0.235 242 G HA3 0.357 4.318 3.960 0.002 0.000 0.235 242 G C 1.029 175.877 174.900 -0.087 0.000 1.282 242 G CA 0.293 45.361 45.100 -0.053 0.000 0.857 242 G HN 1.119 nan 8.290 nan 0.000 0.571 243 A N 1.890 124.669 122.820 -0.069 0.000 2.066 243 A HA -0.053 4.268 4.320 0.002 0.000 0.218 243 A C 2.002 179.458 177.584 -0.214 0.000 1.157 243 A CA 1.423 53.430 52.037 -0.051 0.000 0.670 243 A CB -0.208 18.802 19.000 0.016 0.000 0.804 243 A HN 0.721 nan 8.150 nan 0.000 0.453 244 N N -0.548 117.964 118.700 -0.312 0.000 2.383 244 N HA 0.049 4.790 4.740 0.002 0.000 0.192 244 N C -0.259 174.742 175.510 -0.849 0.000 1.141 244 N CA 0.545 53.251 53.050 -0.573 0.000 0.851 244 N CB -0.196 38.157 38.487 -0.224 0.000 0.976 244 N HN 0.061 nan 8.380 nan 0.000 0.465 245 S N 0.766 116.079 115.700 -0.645 0.000 2.514 245 S HA 0.249 4.720 4.470 0.002 0.000 0.179 245 S C -0.006 174.422 174.600 -0.287 0.000 1.409 245 S CA -0.790 57.170 58.200 -0.401 0.000 1.138 245 S CB -0.468 62.587 63.200 -0.241 0.000 1.217 245 S HN 0.266 nan 8.310 nan 0.000 0.493 246 Y N 0.974 121.292 120.300 0.031 0.000 2.181 246 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 246 Y C 2.127 178.074 175.900 0.078 0.000 1.146 246 Y CA 0.787 58.921 58.100 0.057 0.000 1.164 246 Y CB -0.291 38.203 38.460 0.057 0.000 0.982 246 Y HN 0.307 nan 8.280 nan 0.000 0.515 247 D N 0.342 120.859 120.400 0.196 0.000 2.123 247 D HA -0.153 4.487 4.640 0.002 0.000 0.196 247 D C 1.862 178.281 176.300 0.200 0.000 0.992 247 D CA 1.573 55.682 54.000 0.182 0.000 0.833 247 D CB -0.220 40.662 40.800 0.137 0.000 0.954 247 D HN 0.418 nan 8.370 nan 0.000 0.455 248 E N -0.251 119.994 120.200 0.076 0.000 2.107 248 E HA -0.098 4.253 4.350 0.002 0.000 0.191 248 E C 1.834 178.562 176.600 0.212 0.000 0.982 248 E CA 0.450 56.880 56.400 0.050 0.000 0.809 248 E CB -0.143 29.312 29.700 -0.408 0.000 0.756 248 E HN 0.162 nan 8.360 nan 0.000 0.459 249 M N 0.984 120.678 119.600 0.156 0.000 2.086 249 M HA -0.133 4.348 4.480 0.002 0.000 0.261 249 M C 1.792 178.240 176.300 0.247 0.000 1.067 249 M CA 1.476 56.895 55.300 0.198 0.000 1.116 249 M CB -0.285 32.413 32.600 0.163 0.000 1.348 249 M HN 0.009 nan 8.290 nan 0.000 0.407 250 N N -0.641 118.205 118.700 0.243 0.000 2.058 250 N HA -0.248 4.493 4.740 0.002 0.000 0.191 250 N C 1.957 177.617 175.510 0.250 0.000 1.037 250 N CA 1.892 55.072 53.050 0.216 0.000 0.848 250 N CB -0.602 38.007 38.487 0.203 0.000 1.021 250 N HN 0.603 nan 8.380 nan 0.000 0.422 251 Y N 1.231 121.690 120.300 0.265 0.000 2.128 251 Y HA -0.153 4.404 4.550 0.011 0.000 0.284 251 Y C 2.405 178.565 175.900 0.433 0.000 1.154 251 Y CA 1.487 59.823 58.100 0.394 0.000 1.149 251 Y CB -0.185 38.527 38.460 0.421 0.000 0.976 251 Y HN 0.055 nan 8.280 nan 0.000 0.505 252 I N 0.153 121.088 120.570 0.609 0.000 2.252 252 I HA -0.246 3.925 4.170 0.002 0.000 0.245 252 I C 2.435 178.827 176.117 0.459 0.000 1.102 252 I CA 1.476 63.156 61.300 0.632 0.000 1.385 252 I CB -1.129 37.209 38.000 0.563 0.000 1.064 252 I HN 0.224 nan 8.210 nan 0.000 0.414 253 R N 1.171 121.845 120.500 0.289 0.000 2.092 253 R HA -0.103 4.238 4.340 0.002 0.000 0.231 253 R C 2.183 178.500 176.300 0.029 0.000 1.119 253 R CA 1.953 58.163 56.100 0.185 0.000 0.970 253 R CB -0.915 29.476 30.300 0.152 0.000 0.864 253 R HN 0.269 nan 8.270 nan 0.000 0.440 254 T N -0.291 114.185 114.554 -0.131 0.000 2.737 254 T HA -0.096 4.255 4.350 0.002 0.000 0.265 254 T C 1.150 175.425 174.700 -0.708 0.000 1.038 254 T CA 1.679 63.486 62.100 -0.487 0.000 1.144 254 T CB -0.338 68.062 68.868 -0.781 0.000 0.866 254 T HN 0.241 nan 8.240 nan 0.000 0.434 255 Y N -0.517 119.598 120.300 -0.308 0.000 2.490 255 Y HA 0.332 4.888 4.550 0.011 0.000 0.285 255 Y C 0.355 175.916 175.900 -0.565 0.000 1.117 255 Y CA -0.445 57.348 58.100 -0.511 0.000 1.262 255 Y CB 0.060 38.020 38.460 -0.833 0.000 1.043 255 Y HN 0.126 nan 8.280 nan 0.000 0.553 256 F N 0.487 120.528 119.950 0.152 0.000 2.453 256 F HA 0.383 4.910 4.527 -0.001 0.000 0.358 256 F C -2.055 173.813 175.800 0.113 0.000 1.129 256 F CA -2.850 55.263 58.000 0.189 0.000 1.200 256 F CB 0.914 40.138 39.000 0.373 0.000 1.431 256 F HN -0.131 nan 8.300 nan 0.000 0.503 257 P HA -0.075 nan 4.420 nan 0.000 0.221 257 P C 0.189 177.582 177.300 0.154 0.000 1.150 257 P CA 1.396 64.556 63.100 0.100 0.000 0.800 257 P CB 0.223 31.936 31.700 0.022 0.000 0.787 258 N N -1.363 117.398 118.700 0.102 0.000 2.234 258 N HA 0.089 4.830 4.740 0.002 0.000 0.227 258 N C 0.068 175.438 175.510 -0.233 0.000 1.151 258 N CA -0.406 52.610 53.050 -0.057 0.000 0.865 258 N CB -0.107 38.363 38.487 -0.028 0.000 1.066 258 N HN 0.207 nan 8.380 nan 0.000 0.515 259 C N -0.161 119.083 119.300 -0.094 0.000 2.657 259 C HA 0.293 4.754 4.460 0.002 0.000 0.404 259 C C 0.262 175.021 174.990 -0.384 0.000 1.291 259 C CA -1.272 57.628 59.018 -0.197 0.000 2.218 259 C CB -0.825 26.856 27.740 -0.098 0.000 2.687 259 C HN 0.230 nan 8.230 nan 0.000 0.634 260 Y N 1.723 121.755 120.300 -0.447 0.000 2.327 260 Y HA 0.639 5.190 4.550 0.001 0.000 0.336 260 Y C 0.708 176.586 175.900 -0.037 0.000 1.035 260 Y CA -0.226 57.649 58.100 -0.374 0.000 1.165 260 Y CB 0.575 38.510 38.460 -0.876 0.000 1.181 260 Y HN 0.527 nan 8.280 nan 0.000 0.494 261 I N 4.879 125.582 120.570 0.221 0.000 2.509 261 I HA 0.286 4.457 4.170 0.002 0.000 0.293 261 I C -1.228 175.010 176.117 0.201 0.000 1.020 261 I CA -1.074 60.395 61.300 0.283 0.000 1.088 261 I CB 1.970 40.099 38.000 0.214 0.000 1.267 261 I HN 0.351 nan 8.210 nan 0.000 0.430 262 L N 5.399 126.665 121.223 0.071 0.000 2.313 262 L HA 0.542 4.883 4.340 0.002 0.000 0.283 262 L C -0.423 176.419 176.870 -0.046 0.000 1.013 262 L CA 0.234 54.961 54.840 -0.189 0.000 0.816 262 L CB 1.687 43.314 42.059 -0.721 0.000 1.236 262 L HN 0.539 nan 8.230 nan 0.000 0.419 263 S N 7.109 122.791 115.700 -0.029 0.000 2.653 263 S HA 0.659 5.130 4.470 0.002 0.000 0.272 263 S C -2.721 171.871 174.600 -0.015 0.000 1.221 263 S CA -1.184 57.018 58.200 0.004 0.000 1.149 263 S CB 0.633 63.855 63.200 0.036 0.000 1.029 263 S HN 0.566 nan 8.310 nan 0.000 0.481 264 P HA 0.552 nan 4.420 nan 0.000 0.282 264 P C 0.652 177.946 177.300 -0.011 0.000 1.259 264 P CA 0.074 63.164 63.100 -0.016 0.000 0.826 264 P CB 1.139 32.839 31.700 -0.001 0.000 1.064 265 G N 0.185 108.978 108.800 -0.011 0.000 2.205 265 G HA2 -0.121 3.840 3.960 0.002 0.000 0.180 265 G HA3 -0.121 3.840 3.960 0.002 0.000 0.180 265 G C -0.027 174.879 174.900 0.011 0.000 1.004 265 G CA -0.489 44.609 45.100 -0.003 0.000 0.670 265 G HN 0.397 nan 8.290 nan 0.000 0.496 266 I N 1.226 121.800 120.570 0.007 0.000 2.581 266 I HA 0.530 4.701 4.170 0.002 0.000 0.288 266 I C 1.644 177.769 176.117 0.013 0.000 1.047 266 I CA 1.617 62.939 61.300 0.036 0.000 1.374 266 I CB 0.464 38.490 38.000 0.043 0.000 1.423 266 I HN 1.050 nan 8.210 nan 0.000 0.549 267 G N 4.737 113.585 108.800 0.081 0.000 3.226 267 G HA2 -0.295 3.666 3.960 0.002 0.000 0.270 267 G HA3 -0.295 3.666 3.960 0.002 0.000 0.270 267 G C 1.045 175.988 174.900 0.072 0.000 1.592 267 G CA 0.721 45.880 45.100 0.099 0.000 1.055 267 G HN 0.796 nan 8.290 nan 0.000 0.582 268 A N -0.049 122.795 122.820 0.040 0.000 1.986 268 A HA 0.052 4.373 4.320 0.002 0.000 0.220 268 A C 2.071 179.680 177.584 0.042 0.000 1.171 268 A CA 2.524 54.586 52.037 0.041 0.000 0.640 268 A CB -0.388 18.630 19.000 0.029 0.000 0.811 268 A HN 0.771 nan 8.150 nan 0.000 0.451 269 Q N -2.125 117.697 119.800 0.038 0.000 2.188 269 Q HA 0.233 4.574 4.340 0.002 0.000 0.212 269 Q C -0.021 176.005 176.000 0.044 0.000 0.846 269 Q CA 0.164 55.988 55.803 0.035 0.000 0.989 269 Q CB 0.304 29.056 28.738 0.024 0.000 1.114 269 Q HN 0.766 nan 8.270 nan 0.000 0.488 270 N N -0.994 117.743 118.700 0.061 0.000 2.951 270 N HA -0.170 4.571 4.740 0.002 0.000 0.213 270 N C 0.470 176.045 175.510 0.108 0.000 0.877 270 N CA 0.598 53.694 53.050 0.078 0.000 1.042 270 N CB -1.185 37.342 38.487 0.067 0.000 1.005 270 N HN 0.479 nan 8.380 nan 0.000 0.604 271 G N 0.938 109.797 108.800 0.098 0.000 2.497 271 G HA2 0.014 3.975 3.960 0.002 0.000 0.228 271 G HA3 0.014 3.975 3.960 0.002 0.000 0.228 271 G C -0.388 174.637 174.900 0.208 0.000 1.190 271 G CA 0.592 45.779 45.100 0.145 0.000 0.857 271 G HN 0.355 nan 8.290 nan 0.000 0.526 272 D N 1.884 122.479 120.400 0.326 0.000 2.373 272 D HA 0.134 4.775 4.640 0.002 0.000 0.227 272 D C 1.324 177.747 176.300 0.205 0.000 1.091 272 D CA -0.759 53.369 54.000 0.213 0.000 0.840 272 D CB 1.495 42.358 40.800 0.104 0.000 1.060 272 D HN 0.119 nan 8.370 nan 0.000 0.502 273 L N 6.206 127.530 121.223 0.170 0.000 2.017 273 L HA -0.147 4.194 4.340 0.002 0.000 0.208 273 L C 2.110 179.052 176.870 0.121 0.000 1.073 273 L CA 1.775 56.708 54.840 0.154 0.000 0.745 273 L CB -0.810 41.349 42.059 0.167 0.000 0.894 273 L HN 0.625 nan 8.230 nan 0.000 0.432 274 H N 0.273 119.363 119.070 0.033 0.000 2.289 274 H HA -0.204 4.352 4.556 0.001 0.000 0.296 274 H C 2.226 177.552 175.328 -0.004 0.000 1.091 274 H CA 2.364 58.411 56.048 -0.002 0.000 1.274 274 H CB 0.185 29.927 29.762 -0.033 0.000 1.364 274 H HN 0.375 nan 8.280 nan 0.000 0.490 275 K N -0.647 119.837 120.400 0.139 0.000 2.026 275 K HA -0.092 4.229 4.320 0.002 0.000 0.208 275 K C 2.309 178.991 176.600 0.136 0.000 1.048 275 K CA 1.684 57.984 56.287 0.021 0.000 0.929 275 K CB 0.024 32.289 32.500 -0.392 0.000 0.713 275 K HN 0.269 nan 8.250 nan 0.000 0.439 276 T N 2.106 116.812 114.554 0.252 0.000 2.652 276 T HA -0.161 4.190 4.350 0.002 0.000 0.267 276 T C 1.739 176.531 174.700 0.154 0.000 1.039 276 T CA 1.029 63.290 62.100 0.269 0.000 1.153 276 T CB -0.200 68.807 68.868 0.232 0.000 0.863 276 T HN 0.155 nan 8.240 nan 0.000 0.428 277 L N 0.567 121.842 121.223 0.087 0.000 2.093 277 L HA -0.132 4.209 4.340 0.002 0.000 0.208 277 L C 2.653 179.561 176.870 0.064 0.000 1.085 277 L CA 1.378 56.252 54.840 0.058 0.000 0.755 277 L CB -0.695 41.358 42.059 -0.010 0.000 0.904 277 L HN 0.360 nan 8.230 nan 0.000 0.435 278 T N -0.410 114.137 114.554 -0.012 0.000 2.746 278 T HA -0.151 4.200 4.350 0.002 0.000 0.267 278 T C 1.642 176.397 174.700 0.090 0.000 1.039 278 T CA 1.357 63.451 62.100 -0.010 0.000 1.142 278 T CB -0.205 68.636 68.868 -0.045 0.000 0.866 278 T HN 0.394 nan 8.240 nan 0.000 0.444 279 N N 0.745 119.518 118.700 0.122 0.000 2.331 279 N HA -0.028 4.713 4.740 0.002 0.000 0.180 279 N C 1.908 177.517 175.510 0.164 0.000 1.019 279 N CA 0.978 54.117 53.050 0.149 0.000 0.881 279 N CB -0.122 38.480 38.487 0.192 0.000 0.972 279 N HN 0.459 nan 8.380 nan 0.000 0.435 280 G N -0.698 108.204 108.800 0.171 0.000 3.088 280 G HA2 -0.063 3.898 3.960 0.002 0.000 0.217 280 G HA3 -0.063 3.898 3.960 0.002 0.000 0.217 280 G C 0.146 175.144 174.900 0.163 0.000 1.159 280 G CA -0.423 44.776 45.100 0.165 0.000 0.760 280 G HN 0.235 nan 8.290 nan 0.000 0.550 281 Y N 2.141 122.476 120.300 0.058 0.000 2.712 281 Y HA 0.268 4.818 4.550 0.001 0.000 0.333 281 Y C 0.069 176.022 175.900 0.090 0.000 1.225 281 Y CA 0.010 58.141 58.100 0.051 0.000 1.499 281 Y CB 0.239 38.697 38.460 -0.004 0.000 1.288 281 Y HN 0.192 nan 8.280 nan 0.000 0.575 282 H N 6.032 124.596 119.070 -0.843 0.000 2.930 282 H HA 0.197 4.753 4.556 0.001 0.000 0.371 282 H C 0.252 174.974 175.328 -1.010 0.000 1.169 282 H CA -0.314 55.281 56.048 -0.754 0.000 1.157 282 H CB 2.037 31.567 29.762 -0.386 0.000 1.789 282 H HN 0.863 nan 8.280 nan 0.000 0.547 283 K N 1.419 121.432 120.400 -0.644 0.000 2.147 283 K HA 0.023 4.344 4.320 0.002 0.000 0.205 283 K C 0.032 176.602 176.600 -0.049 0.000 1.049 283 K CA 1.035 57.194 56.287 -0.213 0.000 0.936 283 K CB 0.111 32.565 32.500 -0.078 0.000 0.722 283 K HN 0.114 nan 8.250 nan 0.000 0.446 284 S N 2.274 118.040 115.700 0.109 0.000 3.483 284 S HA 0.096 4.567 4.470 0.002 0.000 0.274 284 S C -0.080 174.357 174.600 -0.272 0.000 1.289 284 S CA -0.856 57.233 58.200 -0.186 0.000 0.938 284 S CB -0.256 62.801 63.200 -0.239 0.000 1.453 284 S HN 0.445 nan 8.310 nan 0.000 0.494 285 Y N 0.916 121.132 120.300 -0.140 0.000 2.578 285 Y HA 0.113 4.664 4.550 0.001 0.000 0.297 285 Y C 1.986 177.820 175.900 -0.110 0.000 1.176 285 Y CA -0.012 57.996 58.100 -0.153 0.000 1.315 285 Y CB -0.474 37.920 38.460 -0.110 0.000 1.031 285 Y HN 0.549 nan 8.280 nan 0.000 0.524 286 E N 2.232 122.352 120.200 -0.133 0.000 2.331 286 E HA -0.221 4.130 4.350 0.002 0.000 0.199 286 E C 0.955 177.513 176.600 -0.069 0.000 1.008 286 E CA 1.081 57.448 56.400 -0.055 0.000 0.843 286 E CB -0.326 29.318 29.700 -0.093 0.000 0.761 286 E HN 0.593 nan 8.360 nan 0.000 0.507 287 K N 0.259 120.499 120.400 -0.268 0.000 2.525 287 K HA 0.058 4.379 4.320 0.002 0.000 0.192 287 K C 0.399 176.915 176.600 -0.140 0.000 1.029 287 K CA 0.193 56.224 56.287 -0.425 0.000 1.029 287 K CB 0.092 32.093 32.500 -0.831 0.000 0.814 287 K HN 0.090 nan 8.250 nan 0.000 0.503 288 I N 1.055 121.615 120.570 -0.017 0.000 2.796 288 I HA 0.151 4.322 4.170 0.002 0.000 0.279 288 I C -1.197 174.962 176.117 0.070 0.000 1.289 288 I CA -0.664 60.665 61.300 0.048 0.000 1.021 288 I CB 0.537 38.573 38.000 0.060 0.000 1.414 288 I HN -0.120 nan 8.210 nan 0.000 0.562 289 L N 6.088 127.352 121.223 0.069 0.000 2.361 289 L HA 0.347 4.688 4.340 0.002 0.000 0.278 289 L C -0.167 176.711 176.870 0.015 0.000 1.113 289 L CA -0.232 54.638 54.840 0.049 0.000 0.849 289 L CB 0.450 42.528 42.059 0.033 0.000 1.155 289 L HN 0.321 nan 8.230 nan 0.000 0.452 290 I N 3.392 123.970 120.570 0.013 0.000 2.306 290 I HA 0.140 4.311 4.170 0.002 0.000 0.288 290 I C 0.135 176.220 176.117 -0.053 0.000 1.036 290 I CA -0.229 61.066 61.300 -0.008 0.000 1.221 290 I CB 0.815 38.820 38.000 0.009 0.000 1.385 290 I HN 0.580 nan 8.210 nan 0.000 0.472 291 N N 7.584 126.244 118.700 -0.066 0.000 2.444 291 N HA 0.356 5.097 4.740 0.002 0.000 0.271 291 N C -0.992 174.432 175.510 -0.143 0.000 1.069 291 N CA -0.189 52.804 53.050 -0.096 0.000 0.965 291 N CB 0.832 39.277 38.487 -0.070 0.000 1.092 291 N HN 0.311 nan 8.380 nan 0.000 0.476 292 I N 3.102 123.548 120.570 -0.207 0.000 2.439 292 I HA 0.329 4.500 4.170 0.002 0.000 0.283 292 I C 0.985 176.973 176.117 -0.215 0.000 1.023 292 I CA -0.491 60.633 61.300 -0.294 0.000 1.100 292 I CB 0.802 38.454 38.000 -0.581 0.000 1.238 292 I HN 0.757 nan 8.210 nan 0.000 0.445 293 G N 5.673 114.384 108.800 -0.149 0.000 2.534 293 G HA2 0.101 4.062 3.960 0.002 0.000 0.224 293 G HA3 0.101 4.062 3.960 0.002 0.000 0.224 293 G C 1.246 176.101 174.900 -0.075 0.000 1.822 293 G CA -0.009 45.029 45.100 -0.103 0.000 0.805 293 G HN 0.470 nan 8.290 nan 0.000 0.649 294 R N 0.621 121.089 120.500 -0.054 0.000 2.127 294 R HA 0.001 4.342 4.340 0.002 0.000 0.238 294 R C 2.766 179.073 176.300 0.012 0.000 1.134 294 R CA 1.121 57.213 56.100 -0.014 0.000 0.975 294 R CB -0.323 29.977 30.300 -0.000 0.000 0.865 294 R HN 0.343 nan 8.270 nan 0.000 0.447 295 A N 0.481 123.299 122.820 -0.002 0.000 2.070 295 A HA -0.120 4.201 4.320 0.002 0.000 0.220 295 A C 1.916 179.554 177.584 0.090 0.000 1.159 295 A CA 1.205 53.279 52.037 0.061 0.000 0.656 295 A CB -0.264 18.784 19.000 0.079 0.000 0.800 295 A HN 0.223 nan 8.150 nan 0.000 0.453 296 I N -1.255 119.326 120.570 0.017 0.000 2.899 296 I HA -0.087 4.084 4.170 0.002 0.000 0.257 296 I C 2.653 178.799 176.117 0.049 0.000 1.115 296 I CA 1.362 62.685 61.300 0.037 0.000 1.451 296 I CB -0.286 37.701 38.000 -0.022 0.000 1.251 296 I HN 0.402 nan 8.210 nan 0.000 0.456 297 T N -1.641 112.941 114.554 0.047 0.000 2.995 297 T HA -0.034 4.317 4.350 0.002 0.000 0.269 297 T C 1.591 176.401 174.700 0.183 0.000 1.091 297 T CA 0.840 63.014 62.100 0.123 0.000 1.128 297 T CB -0.180 68.775 68.868 0.145 0.000 0.891 297 T HN 0.186 nan 8.240 nan 0.000 0.492 298 K N 1.034 121.496 120.400 0.104 0.000 2.374 298 K HA 0.204 4.525 4.320 0.002 0.000 0.196 298 K C 0.517 177.154 176.600 0.062 0.000 1.023 298 K CA -0.341 55.995 56.287 0.081 0.000 1.103 298 K CB 0.186 32.716 32.500 0.049 0.000 0.848 298 K HN 0.264 nan 8.250 nan 0.000 0.528 299 N N 1.912 120.653 118.700 0.069 0.000 2.488 299 N HA 0.055 4.796 4.740 0.002 0.000 0.274 299 N C -2.134 173.345 175.510 -0.051 0.000 1.111 299 N CA -1.534 51.541 53.050 0.042 0.000 0.974 299 N CB 1.457 40.004 38.487 0.100 0.000 1.089 299 N HN -0.158 nan 8.380 nan 0.000 0.465 300 P HA 0.022 nan 4.420 nan 0.000 0.237 300 P C -0.798 176.038 177.300 -0.772 0.000 1.178 300 P CA 1.063 63.825 63.100 -0.563 0.000 0.766 300 P CB -0.034 31.157 31.700 -0.848 0.000 0.876 301 Y N -0.950 119.429 120.300 0.132 0.000 2.658 301 Y HA 0.315 4.865 4.550 0.001 0.000 0.362 301 Y C -1.549 174.409 175.900 0.097 0.000 1.017 301 Y CA -2.935 55.236 58.100 0.119 0.000 1.134 301 Y CB 0.265 38.777 38.460 0.087 0.000 1.144 301 Y HN -0.020 nan 8.280 nan 0.000 0.655 302 P HA -0.241 nan 4.420 nan 0.000 0.217 302 P C 1.501 178.848 177.300 0.079 0.000 1.150 302 P CA 1.433 64.575 63.100 0.069 0.000 0.832 302 P CB 0.564 32.235 31.700 -0.048 0.000 0.787 303 Q N 0.533 120.390 119.800 0.095 0.000 2.061 303 Q HA -0.190 4.151 4.340 0.002 0.000 0.204 303 Q C 2.179 178.254 176.000 0.126 0.000 0.984 303 Q CA 1.839 57.728 55.803 0.143 0.000 0.846 303 Q CB -0.221 28.611 28.738 0.155 0.000 0.902 303 Q HN 0.155 nan 8.270 nan 0.000 0.421 304 K N -0.243 120.231 120.400 0.124 0.000 2.097 304 K HA -0.087 4.234 4.320 0.002 0.000 0.205 304 K C 2.039 178.655 176.600 0.028 0.000 1.050 304 K CA 0.995 57.321 56.287 0.065 0.000 0.938 304 K CB -0.149 32.400 32.500 0.082 0.000 0.718 304 K HN 0.258 nan 8.250 nan 0.000 0.442 305 A N 1.515 124.392 122.820 0.095 0.000 1.883 305 A HA -0.182 4.139 4.320 0.002 0.000 0.217 305 A C 2.378 180.047 177.584 0.141 0.000 1.186 305 A CA 2.047 54.160 52.037 0.126 0.000 0.624 305 A CB -0.869 18.240 19.000 0.182 0.000 0.822 305 A HN 0.341 nan 8.150 nan 0.000 0.444 306 A N -0.936 121.926 122.820 0.071 0.000 1.902 306 A HA -0.237 4.084 4.320 0.002 0.000 0.217 306 A C 2.222 179.631 177.584 -0.292 0.000 1.181 306 A CA 1.884 53.928 52.037 0.012 0.000 0.623 306 A CB -0.652 18.404 19.000 0.092 0.000 0.818 306 A HN 0.682 nan 8.150 nan 0.000 0.443 307 Q N -0.883 118.542 119.800 -0.624 0.000 2.096 307 Q HA -0.195 4.146 4.340 0.002 0.000 0.204 307 Q C 2.120 177.922 176.000 -0.330 0.000 0.982 307 Q CA 1.948 57.173 55.803 -0.963 0.000 0.850 307 Q CB -0.203 28.189 28.738 -0.576 0.000 0.901 307 Q HN 0.711 nan 8.270 nan 0.000 0.422 308 M N -0.910 118.575 119.600 -0.191 0.000 2.132 308 M HA -0.172 4.309 4.480 0.002 0.000 0.263 308 M C 1.787 177.982 176.300 -0.174 0.000 1.065 308 M CA 1.314 56.513 55.300 -0.169 0.000 1.122 308 M CB -0.340 32.136 32.600 -0.208 0.000 1.365 308 M HN 0.261 nan 8.290 nan 0.000 0.411 309 Y N -0.910 119.354 120.300 -0.059 0.000 2.181 309 Y HA -0.275 4.276 4.550 0.001 0.000 0.288 309 Y C 2.407 178.303 175.900 -0.006 0.000 1.146 309 Y CA 1.827 59.910 58.100 -0.028 0.000 1.164 309 Y CB -0.860 37.587 38.460 -0.022 0.000 0.982 309 Y HN 0.202 nan 8.280 nan 0.000 0.515 310 Y N 1.054 121.347 120.300 -0.013 0.000 2.128 310 Y HA -0.281 4.270 4.550 0.002 0.000 0.284 310 Y C 2.012 177.891 175.900 -0.035 0.000 1.154 310 Y CA 1.989 60.075 58.100 -0.024 0.000 1.149 310 Y CB -0.376 38.035 38.460 -0.082 0.000 0.976 310 Y HN 0.063 nan 8.280 nan 0.000 0.505 311 D N -0.293 120.136 120.400 0.048 0.000 2.117 311 D HA -0.182 4.459 4.640 0.002 0.000 0.198 311 D C 2.108 178.357 176.300 -0.085 0.000 0.982 311 D CA 1.457 55.442 54.000 -0.025 0.000 0.828 311 D CB -0.415 40.388 40.800 0.004 0.000 0.967 311 D HN 0.451 nan 8.370 nan 0.000 0.464 312 Q N 0.404 120.158 119.800 -0.075 0.000 2.020 312 Q HA -0.095 4.246 4.340 0.002 0.000 0.202 312 Q C 2.250 178.204 176.000 -0.075 0.000 0.982 312 Q CA 1.180 56.941 55.803 -0.071 0.000 0.838 312 Q CB -0.258 28.431 28.738 -0.082 0.000 0.899 312 Q HN 0.269 nan 8.270 nan 0.000 0.423 313 I N 0.771 121.299 120.570 -0.069 0.000 2.194 313 I HA -0.340 3.831 4.170 0.002 0.000 0.246 313 I C 1.689 177.684 176.117 -0.203 0.000 1.093 313 I CA 1.207 62.441 61.300 -0.111 0.000 1.355 313 I CB -0.390 37.560 38.000 -0.084 0.000 1.046 313 I HN 0.313 nan 8.210 nan 0.000 0.413 314 N N 0.995 119.538 118.700 -0.262 0.000 2.188 314 N HA -0.094 4.647 4.740 0.002 0.000 0.184 314 N C 1.886 177.281 175.510 -0.192 0.000 1.018 314 N CA 1.469 54.343 53.050 -0.294 0.000 0.858 314 N CB -0.482 37.778 38.487 -0.379 0.000 0.989 314 N HN 0.353 nan 8.380 nan 0.000 0.426 315 A N 1.264 124.001 122.820 -0.139 0.000 1.883 315 A HA -0.102 4.219 4.320 0.002 0.000 0.217 315 A C 2.295 179.816 177.584 -0.105 0.000 1.186 315 A CA 1.123 53.103 52.037 -0.094 0.000 0.624 315 A CB -0.800 18.164 19.000 -0.060 0.000 0.822 315 A HN 0.220 nan 8.150 nan 0.000 0.444 316 I N -0.404 120.089 120.570 -0.128 0.000 2.179 316 I HA -0.268 3.903 4.170 0.002 0.000 0.242 316 I C 2.376 178.359 176.117 -0.222 0.000 1.088 316 I CA 1.173 62.352 61.300 -0.201 0.000 1.357 316 I CB -0.371 37.463 38.000 -0.276 0.000 1.051 316 I HN 0.277 nan 8.210 nan 0.000 0.409 317 L N 0.394 121.493 121.223 -0.207 0.000 2.127 317 L HA -0.245 4.096 4.340 0.002 0.000 0.211 317 L C 2.575 179.348 176.870 -0.161 0.000 1.089 317 L CA 1.190 55.916 54.840 -0.190 0.000 0.757 317 L CB -0.482 41.363 42.059 -0.355 0.000 0.899 317 L HN 0.185 nan 8.230 nan 0.000 0.434 318 K N 0.328 120.640 120.400 -0.146 0.000 2.001 318 K HA -0.183 4.138 4.320 0.002 0.000 0.208 318 K C 2.075 178.607 176.600 -0.112 0.000 1.048 318 K CA 1.507 57.734 56.287 -0.100 0.000 0.932 318 K CB -0.210 32.243 32.500 -0.079 0.000 0.715 318 K HN 0.265 nan 8.250 nan 0.000 0.437 319 Q N 0.346 120.072 119.800 -0.123 0.000 2.029 319 Q HA -0.190 4.151 4.340 0.002 0.000 0.209 319 Q C 0.516 176.399 176.000 -0.194 0.000 0.999 319 Q CA 1.714 57.444 55.803 -0.121 0.000 0.857 319 Q CB -0.553 28.134 28.738 -0.084 0.000 0.926 319 Q HN 0.348 nan 8.270 nan 0.000 0.415 320 N N 0.000 118.497 118.700 -0.338 0.000 1.763 320 N HA 0.000 4.741 4.740 0.002 0.000 0.220 320 N CA 0.000 52.696 53.050 -0.591 0.000 0.885 320 N CB 0.000 37.688 38.487 -1.331 0.000 1.341 320 N HN 0.000 nan 8.380 nan 0.000 0.667