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 3geg_1_B DATA FIRST_RESID 2 DATA SEQUENCE NRGVIVTGGG HGIGKQICLD FLEAGDKVCF IDIDEKRSAD FAKERPNLFY DATA SEQUENCE FHGDVADPLT LKKFVEYAME KLQRIDVLVN NACRGSKGIL SSLLYEEFDY DATA SEQUENCE ILSVGLKAPY ELSRLCRDEL IKNKGRIINI ASTRAFQSEP DSEAYASAKG DATA SEQUENCE GIVALTHALA MSLGPDVLVN CIAPGWINVT XXXXFTQEDC AAIPAGKVGT DATA SEQUENCE PKDISNMVLF LCQQDFITGE TIIVDGGMSK RMIYHGDWNW FYKID 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.518 175.510 0.014 0.000 1.280 2 N CA 0.000 53.065 53.050 0.024 0.000 0.885 2 N CB 0.000 38.510 38.487 0.039 0.000 1.341 3 R N 0.876 121.388 120.500 0.020 0.000 2.459 3 R HA 0.532 4.872 4.340 -0.000 0.000 0.281 3 R C -0.206 176.074 176.300 -0.033 0.000 1.050 3 R CA -0.283 55.811 56.100 -0.011 0.000 1.055 3 R CB 1.001 31.295 30.300 -0.009 0.000 1.045 3 R HN 0.346 nan 8.270 nan 0.000 0.495 4 G N 1.216 109.977 108.800 -0.064 0.000 2.319 4 G HA2 0.449 4.408 3.960 -0.000 0.000 0.308 4 G HA3 0.449 4.408 3.960 -0.000 0.000 0.308 4 G C -0.803 174.018 174.900 -0.133 0.000 1.117 4 G CA -0.339 44.714 45.100 -0.079 0.000 0.903 4 G HN 0.298 nan 8.290 nan 0.000 0.436 5 V N 4.304 124.132 119.914 -0.143 0.000 2.487 5 V HA 0.497 4.617 4.120 -0.000 0.000 0.298 5 V C 0.205 176.251 176.094 -0.080 0.000 1.028 5 V CA -0.754 61.401 62.300 -0.242 0.000 0.860 5 V CB 1.428 32.916 31.823 -0.559 0.000 0.991 5 V HN 0.783 nan 8.190 nan 0.000 0.427 6 I N 2.648 123.188 120.570 -0.051 0.000 2.441 6 I HA 0.899 5.069 4.170 -0.000 0.000 0.295 6 I C -0.939 175.293 176.117 0.191 0.000 0.994 6 I CA -0.831 60.532 61.300 0.105 0.000 1.144 6 I CB 2.000 40.002 38.000 0.004 0.000 1.314 6 I HN 0.276 nan 8.210 nan 0.000 0.445 7 V N 3.666 123.793 119.914 0.355 0.000 2.638 7 V HA 0.464 4.584 4.120 -0.000 0.000 0.306 7 V C 0.287 176.595 176.094 0.356 0.000 1.052 7 V CA -0.422 62.070 62.300 0.321 0.000 0.885 7 V CB 2.157 34.175 31.823 0.324 0.000 0.999 7 V HN 0.953 nan 8.190 nan 0.000 0.424 8 T N 0.089 114.786 114.554 0.239 0.000 2.875 8 T HA 0.593 4.943 4.350 -0.000 0.000 0.284 8 T C 0.888 175.689 174.700 0.168 0.000 0.995 8 T CA 0.284 62.482 62.100 0.162 0.000 1.060 8 T CB 1.351 70.273 68.868 0.090 0.000 0.967 8 T HN 2.101 nan 8.240 nan 0.000 0.476 9 G N 1.506 110.415 108.800 0.181 0.000 2.273 9 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.280 9 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.280 9 G C 0.814 175.823 174.900 0.181 0.000 1.047 9 G CA 0.012 45.219 45.100 0.179 0.000 0.869 9 G HN 1.464 nan 8.290 nan 0.000 0.502 10 G N -0.566 108.409 108.800 0.292 0.000 2.920 10 G HA2 0.370 4.330 3.960 -0.000 0.000 0.208 10 G HA3 0.370 4.330 3.960 -0.000 0.000 0.208 10 G C 1.417 176.108 174.900 -0.348 0.000 1.159 10 G CA 0.994 46.103 45.100 0.014 0.000 0.784 10 G HN 1.207 nan 8.290 nan 0.000 0.535 11 G N -1.253 107.537 108.800 -0.017 0.000 2.623 11 G HA2 0.145 4.105 3.960 -0.000 0.000 0.214 11 G HA3 0.145 4.105 3.960 -0.000 0.000 0.214 11 G C 0.491 175.295 174.900 -0.160 0.000 1.138 11 G CA 0.096 45.164 45.100 -0.053 0.000 0.794 11 G HN 0.482 nan 8.290 nan 0.000 0.535 12 H N -2.033 116.899 119.070 -0.231 0.000 3.014 12 H HA 0.416 4.972 4.556 -0.000 0.000 0.337 12 H C 0.937 176.176 175.328 -0.148 0.000 1.320 12 H CA 0.058 55.983 56.048 -0.205 0.000 1.128 12 H CB 1.357 31.061 29.762 -0.096 0.000 1.862 12 H HN 0.402 nan 8.280 nan 0.000 0.536 13 G N 2.186 110.553 108.800 -0.722 0.000 2.611 13 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.301 13 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.301 13 G C 1.307 176.090 174.900 -0.195 0.000 1.233 13 G CA 0.790 45.672 45.100 -0.364 0.000 0.993 13 G HN 0.605 nan 8.290 nan 0.000 0.553 14 I N 1.673 122.200 120.570 -0.071 0.000 2.163 14 I HA -0.095 4.075 4.170 -0.000 0.000 0.243 14 I C 3.123 179.224 176.117 -0.027 0.000 1.085 14 I CA 1.985 63.266 61.300 -0.031 0.000 1.347 14 I CB -0.772 37.242 38.000 0.022 0.000 1.044 14 I HN 0.626 nan 8.210 nan 0.000 0.408 15 G N 0.578 109.369 108.800 -0.015 0.000 2.422 15 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.218 15 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.218 15 G C 1.704 176.568 174.900 -0.061 0.000 1.146 15 G CA 0.783 45.890 45.100 0.012 0.000 0.769 15 G HN 0.320 nan 8.290 nan 0.000 0.547 16 K N -0.263 120.006 120.400 -0.218 0.000 2.026 16 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 16 K C 2.527 179.012 176.600 -0.193 0.000 1.048 16 K CA 1.636 57.657 56.287 -0.442 0.000 0.929 16 K CB -0.135 31.935 32.500 -0.717 0.000 0.713 16 K HN 0.281 nan 8.250 nan 0.000 0.439 17 Q N 1.073 120.789 119.800 -0.140 0.000 2.119 17 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 17 Q C 1.805 177.805 176.000 0.001 0.000 0.972 17 Q CA 1.525 57.291 55.803 -0.062 0.000 0.847 17 Q CB -0.126 28.567 28.738 -0.074 0.000 0.903 17 Q HN 0.435 nan 8.270 nan 0.000 0.433 18 I N -0.653 119.934 120.570 0.028 0.000 2.163 18 I HA -0.387 3.783 4.170 -0.000 0.000 0.243 18 I C 2.229 178.475 176.117 0.215 0.000 1.085 18 I CA 0.997 62.351 61.300 0.090 0.000 1.347 18 I CB -0.388 37.711 38.000 0.164 0.000 1.044 18 I HN 0.299 nan 8.210 nan 0.000 0.408 19 C N 0.584 120.029 119.300 0.241 0.000 2.413 19 C HA -0.179 4.280 4.460 -0.000 0.000 0.276 19 C C 2.752 177.900 174.990 0.263 0.000 1.236 19 C CA 0.721 59.924 59.018 0.308 0.000 1.735 19 C CB -1.073 26.859 27.740 0.319 0.000 2.031 19 C HN 0.454 nan 8.230 nan 0.000 0.474 20 L N 0.557 121.919 121.223 0.232 0.000 2.046 20 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 20 L C 2.281 179.202 176.870 0.086 0.000 1.077 20 L CA 1.612 56.547 54.840 0.159 0.000 0.747 20 L CB -0.721 41.420 42.059 0.137 0.000 0.896 20 L HN 0.307 nan 8.230 nan 0.000 0.432 21 D N -0.328 120.088 120.400 0.028 0.000 2.117 21 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 21 D C 2.082 178.335 176.300 -0.077 0.000 0.987 21 D CA 1.401 55.356 54.000 -0.075 0.000 0.829 21 D CB -0.219 40.468 40.800 -0.189 0.000 0.961 21 D HN 0.198 nan 8.370 nan 0.000 0.460 22 F N 0.394 120.381 119.950 0.062 0.000 2.186 22 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 22 F C 2.306 178.137 175.800 0.051 0.000 1.090 22 F CA 0.414 58.450 58.000 0.060 0.000 1.307 22 F CB -0.129 38.917 39.000 0.075 0.000 1.019 22 F HN -0.061 nan 8.300 nan 0.000 0.489 23 L N -0.055 121.302 121.223 0.223 0.000 2.012 23 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 23 L C 2.489 179.412 176.870 0.087 0.000 1.073 23 L CA 1.819 56.734 54.840 0.125 0.000 0.748 23 L CB -0.703 41.398 42.059 0.072 0.000 0.891 23 L HN 0.192 nan 8.230 nan 0.000 0.431 24 E N 0.371 120.612 120.200 0.067 0.000 2.153 24 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 24 E C 2.010 178.636 176.600 0.044 0.000 0.988 24 E CA 1.083 57.507 56.400 0.040 0.000 0.811 24 E CB 0.026 29.738 29.700 0.020 0.000 0.746 24 E HN 0.468 nan 8.360 nan 0.000 0.466 25 A N -0.070 122.786 122.820 0.061 0.000 2.209 25 A HA 0.159 4.479 4.320 -0.000 0.000 0.212 25 A C 1.709 179.345 177.584 0.086 0.000 1.158 25 A CA 1.053 53.132 52.037 0.070 0.000 0.742 25 A CB -0.407 18.646 19.000 0.088 0.000 0.790 25 A HN 0.506 nan 8.150 nan 0.000 0.472 26 G N -0.857 107.996 108.800 0.089 0.000 2.144 26 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 26 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 26 G C -0.381 174.572 174.900 0.088 0.000 0.988 26 G CA 0.137 45.282 45.100 0.074 0.000 0.659 26 G HN 0.472 nan 8.290 nan 0.000 0.522 27 D N 0.243 120.718 120.400 0.125 0.000 2.387 27 D HA 0.516 5.156 4.640 -0.000 0.000 0.255 27 D C 0.488 176.851 176.300 0.106 0.000 1.081 27 D CA -0.135 53.934 54.000 0.114 0.000 0.994 27 D CB 0.815 41.701 40.800 0.142 0.000 1.127 27 D HN 0.207 nan 8.370 nan 0.000 0.513 28 K N 0.242 120.698 120.400 0.093 0.000 2.159 28 K HA 0.543 4.862 4.320 -0.000 0.000 0.266 28 K C -0.934 175.752 176.600 0.144 0.000 0.975 28 K CA -0.759 55.614 56.287 0.143 0.000 0.865 28 K CB 1.879 34.486 32.500 0.178 0.000 1.087 28 K HN 0.093 nan 8.250 nan 0.000 0.446 29 V N 2.344 122.389 119.914 0.217 0.000 2.588 29 V HA 0.246 4.366 4.120 -0.000 0.000 0.304 29 V C -0.835 175.501 176.094 0.403 0.000 1.042 29 V CA -0.956 61.486 62.300 0.237 0.000 0.877 29 V CB 1.712 33.674 31.823 0.231 0.000 0.996 29 V HN 0.913 nan 8.190 nan 0.000 0.425 30 C N 7.466 126.995 119.300 0.382 0.000 2.345 30 C HA 0.869 5.329 4.460 -0.000 0.000 0.323 30 C C -0.542 174.832 174.990 0.640 0.000 1.276 30 C CA -0.794 58.522 59.018 0.496 0.000 1.543 30 C CB -0.260 27.650 27.740 0.283 0.000 2.211 30 C HN 0.815 nan 8.230 nan 0.000 0.493 31 F N 5.499 125.780 119.950 0.551 0.000 2.563 31 F HA 0.768 5.295 4.527 -0.000 0.000 0.316 31 F C -0.919 175.089 175.800 0.347 0.000 1.076 31 F CA -1.543 56.742 58.000 0.476 0.000 0.921 31 F CB 0.816 40.057 39.000 0.402 0.000 1.209 31 F HN 0.578 nan 8.300 nan 0.000 0.462 32 I N 2.855 123.382 120.570 -0.072 0.000 2.460 32 I HA 0.495 4.665 4.170 -0.000 0.000 0.298 32 I C -1.387 174.791 176.117 0.101 0.000 0.989 32 I CA -0.116 60.950 61.300 -0.389 0.000 1.173 32 I CB 1.303 38.596 38.000 -1.178 0.000 1.338 32 I HN 0.835 nan 8.210 nan 0.000 0.456 33 D N 5.214 125.752 120.400 0.229 0.000 2.654 33 D HA 0.205 4.844 4.640 -0.000 0.000 0.231 33 D C -0.120 176.347 176.300 0.277 0.000 1.239 33 D CA -0.428 53.772 54.000 0.332 0.000 0.790 33 D CB 2.408 43.522 40.800 0.524 0.000 1.480 33 D HN 0.606 nan 8.370 nan 0.000 0.442 34 I N 0.697 121.375 120.570 0.180 0.000 3.226 34 I HA -0.024 4.146 4.170 -0.000 0.000 0.277 34 I C 0.291 176.585 176.117 0.295 0.000 1.243 34 I CA 0.312 61.687 61.300 0.126 0.000 1.459 34 I CB 0.411 38.456 38.000 0.076 0.000 1.093 34 I HN 0.178 nan 8.210 nan 0.000 0.453 35 D N 1.344 121.895 120.400 0.253 0.000 2.441 35 D HA -0.020 4.620 4.640 -0.000 0.000 0.221 35 D C 1.020 177.410 176.300 0.151 0.000 1.156 35 D CA 0.184 54.287 54.000 0.171 0.000 0.896 35 D CB 0.869 41.719 40.800 0.084 0.000 1.028 35 D HN 0.282 nan 8.370 nan 0.000 0.509 36 E N 3.029 123.304 120.200 0.124 0.000 2.031 36 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 36 E C 1.430 177.996 176.600 -0.058 0.000 0.994 36 E CA 0.965 57.369 56.400 0.008 0.000 0.800 36 E CB 0.301 29.788 29.700 -0.355 0.000 0.752 36 E HN 0.149 nan 8.360 nan 0.000 0.447 37 K N 1.235 121.608 120.400 -0.045 0.000 2.009 37 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 37 K C 2.203 178.785 176.600 -0.030 0.000 1.049 37 K CA 1.940 58.207 56.287 -0.033 0.000 0.929 37 K CB -0.382 32.105 32.500 -0.021 0.000 0.714 37 K HN 0.010 nan 8.250 nan 0.000 0.440 38 R N -0.200 120.286 120.500 -0.023 0.000 2.091 38 R HA -0.071 4.269 4.340 -0.000 0.000 0.238 38 R C 2.077 178.382 176.300 0.009 0.000 1.136 38 R CA 1.944 58.043 56.100 -0.001 0.000 0.959 38 R CB -0.296 30.003 30.300 -0.003 0.000 0.856 38 R HN 0.227 nan 8.270 nan 0.000 0.437 39 S N 0.161 115.801 115.700 -0.100 0.000 2.387 39 S HA -0.045 4.425 4.470 -0.000 0.000 0.226 39 S C 1.912 176.395 174.600 -0.196 0.000 1.026 39 S CA 0.924 59.017 58.200 -0.179 0.000 0.972 39 S CB -0.013 62.639 63.200 -0.913 0.000 0.814 39 S HN 0.549 nan 8.310 nan 0.000 0.477 40 A N 2.147 124.821 122.820 -0.243 0.000 1.898 40 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 40 A C 1.800 179.423 177.584 0.065 0.000 1.181 40 A CA 1.642 53.673 52.037 -0.010 0.000 0.620 40 A CB -0.684 18.339 19.000 0.039 0.000 0.819 40 A HN 0.322 nan 8.150 nan 0.000 0.442 41 D N -0.937 119.501 120.400 0.063 0.000 2.123 41 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 41 D C 1.582 177.975 176.300 0.155 0.000 0.992 41 D CA 1.232 55.285 54.000 0.089 0.000 0.833 41 D CB -0.477 40.367 40.800 0.074 0.000 0.954 41 D HN 0.406 nan 8.370 nan 0.000 0.455 42 F N 1.621 121.580 119.950 0.014 0.000 2.126 42 F HA -0.146 4.380 4.527 -0.000 0.000 0.299 42 F C 2.119 177.957 175.800 0.064 0.000 1.096 42 F CA 1.450 59.457 58.000 0.013 0.000 1.255 42 F CB -0.554 38.422 39.000 -0.040 0.000 0.997 42 F HN -0.052 nan 8.300 nan 0.000 0.479 43 A N -0.266 122.573 122.820 0.032 0.000 2.067 43 A HA -0.018 4.301 4.320 -0.000 0.000 0.217 43 A C 1.175 178.729 177.584 -0.050 0.000 1.156 43 A CA 0.171 52.177 52.037 -0.051 0.000 0.683 43 A CB -0.615 18.485 19.000 0.165 0.000 0.808 43 A HN 0.206 nan 8.150 nan 0.000 0.455 44 K N 1.373 121.778 120.400 0.009 0.000 2.511 44 K HA -0.003 4.317 4.320 -0.000 0.000 0.280 44 K C 0.102 176.688 176.600 -0.023 0.000 1.008 44 K CA 0.540 56.832 56.287 0.007 0.000 1.050 44 K CB -0.082 32.436 32.500 0.029 0.000 0.889 44 K HN 0.321 nan 8.250 nan 0.000 0.484 45 E N 2.174 122.358 120.200 -0.027 0.000 2.586 45 E HA -0.295 4.055 4.350 -0.000 0.000 0.259 45 E C -0.926 175.639 176.600 -0.058 0.000 1.107 45 E CA 0.905 57.286 56.400 -0.032 0.000 0.754 45 E CB -0.948 28.745 29.700 -0.013 0.000 1.335 45 E HN 0.588 nan 8.360 nan 0.000 0.411 46 R N -0.237 120.202 120.500 -0.103 0.000 2.443 46 R HA 0.204 4.544 4.340 -0.000 0.000 0.287 46 R C -1.815 174.365 176.300 -0.199 0.000 1.425 46 R CA -1.693 54.324 56.100 -0.138 0.000 1.300 46 R CB 1.119 31.307 30.300 -0.187 0.000 1.129 46 R HN -0.166 nan 8.270 nan 0.000 0.577 47 P HA -0.148 nan 4.420 nan 0.000 0.218 47 P C 0.308 177.394 177.300 -0.355 0.000 1.146 47 P CA 1.121 64.104 63.100 -0.196 0.000 0.813 47 P CB 0.307 31.961 31.700 -0.076 0.000 0.778 48 N N -0.917 117.628 118.700 -0.258 0.000 2.314 48 N HA 0.078 4.818 4.740 -0.000 0.000 0.200 48 N C -0.058 175.285 175.510 -0.279 0.000 1.135 48 N CA 0.073 53.008 53.050 -0.193 0.000 0.835 48 N CB 0.101 38.579 38.487 -0.016 0.000 0.989 48 N HN 0.159 nan 8.380 nan 0.000 0.478 49 L N 0.832 121.755 121.223 -0.500 0.000 2.316 49 L HA 0.499 4.839 4.340 -0.000 0.000 0.280 49 L C -1.454 175.214 176.870 -0.338 0.000 1.006 49 L CA -0.613 54.069 54.840 -0.263 0.000 0.836 49 L CB 0.419 42.336 42.059 -0.237 0.000 1.221 49 L HN -0.188 nan 8.230 nan 0.000 0.418 50 F N 5.003 125.101 119.950 0.245 0.000 2.458 50 F HA 0.435 4.962 4.527 -0.000 0.000 0.336 50 F C -0.643 175.315 175.800 0.264 0.000 1.114 50 F CA -0.571 57.589 58.000 0.266 0.000 0.987 50 F CB 1.414 40.539 39.000 0.209 0.000 1.130 50 F HN 0.414 nan 8.300 nan 0.000 0.458 51 Y N 4.002 124.393 120.300 0.150 0.000 2.360 51 Y HA 0.554 5.104 4.550 -0.000 0.000 0.337 51 Y C -1.775 174.073 175.900 -0.086 0.000 1.039 51 Y CA -2.358 55.522 58.100 -0.367 0.000 1.109 51 Y CB 1.175 39.420 38.460 -0.357 0.000 1.201 51 Y HN 0.503 nan 8.280 nan 0.000 0.458 52 F N 6.967 126.337 119.950 -0.967 0.000 2.460 52 F HA 0.327 4.854 4.527 -0.000 0.000 0.341 52 F C -1.008 174.085 175.800 -1.179 0.000 1.130 52 F CA -0.803 56.623 58.000 -0.957 0.000 0.962 52 F CB 0.459 39.250 39.000 -0.349 0.000 1.171 52 F HN 0.719 nan 8.300 nan 0.000 0.436 53 H N 4.313 122.421 119.070 -1.604 0.000 2.767 53 H HA 0.631 5.186 4.556 -0.000 0.000 0.316 53 H C -0.058 174.868 175.328 -0.669 0.000 1.059 53 H CA 0.548 56.062 56.048 -0.890 0.000 1.461 53 H CB 0.583 30.027 29.762 -0.529 0.000 1.475 53 H HN 0.914 nan 8.280 nan 0.000 0.531 54 G N 3.594 111.961 108.800 -0.722 0.000 2.338 54 G HA2 0.190 4.150 3.960 -0.000 0.000 0.295 54 G HA3 0.190 4.150 3.960 -0.000 0.000 0.295 54 G C -1.827 172.922 174.900 -0.252 0.000 1.461 54 G CA -0.885 43.933 45.100 -0.471 0.000 0.817 54 G HN 0.635 nan 8.290 nan 0.000 0.556 55 D N 0.418 120.732 120.400 -0.144 0.000 2.280 55 D HA 0.361 5.001 4.640 -0.000 0.000 0.236 55 D C 1.803 178.084 176.300 -0.031 0.000 1.082 55 D CA -0.059 53.912 54.000 -0.049 0.000 0.834 55 D CB 1.781 42.592 40.800 0.017 0.000 1.100 55 D HN 0.718 nan 8.370 nan 0.000 0.486 56 V N 2.662 122.546 119.914 -0.050 0.000 3.078 56 V HA -0.032 4.088 4.120 -0.000 0.000 0.265 56 V C 1.880 177.937 176.094 -0.061 0.000 1.122 56 V CA 1.498 63.767 62.300 -0.052 0.000 1.141 56 V CB -0.946 30.842 31.823 -0.059 0.000 0.735 56 V HN 0.509 nan 8.190 nan 0.000 0.498 57 A N 0.434 123.201 122.820 -0.088 0.000 2.070 57 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 57 A C 1.336 178.912 177.584 -0.013 0.000 1.159 57 A CA 1.408 53.374 52.037 -0.118 0.000 0.656 57 A CB -0.503 18.391 19.000 -0.176 0.000 0.800 57 A HN 0.637 nan 8.150 nan 0.000 0.453 58 D N -0.742 119.670 120.400 0.019 0.000 2.359 58 D HA 0.255 4.894 4.640 -0.000 0.000 0.230 58 D C -1.554 174.766 176.300 0.033 0.000 1.118 58 D CA -2.389 51.633 54.000 0.037 0.000 0.844 58 D CB 1.398 42.225 40.800 0.044 0.000 1.059 58 D HN 0.033 nan 8.370 nan 0.000 0.493 59 P HA -0.145 nan 4.420 nan 0.000 0.216 59 P C 1.760 179.079 177.300 0.033 0.000 1.150 59 P CA 0.815 63.934 63.100 0.032 0.000 0.837 59 P CB 0.488 32.208 31.700 0.034 0.000 0.786 60 L N -0.799 120.447 121.223 0.038 0.000 2.093 60 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 60 L C 2.590 179.495 176.870 0.059 0.000 1.085 60 L CA 1.819 56.684 54.840 0.041 0.000 0.755 60 L CB -1.767 40.316 42.059 0.041 0.000 0.904 60 L HN 0.014 nan 8.230 nan 0.000 0.435 61 T N 0.486 115.084 114.554 0.074 0.000 2.788 61 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 61 T C 2.019 176.787 174.700 0.113 0.000 1.044 61 T CA 1.103 63.279 62.100 0.126 0.000 1.139 61 T CB -0.205 68.726 68.868 0.105 0.000 0.867 61 T HN 0.189 nan 8.240 nan 0.000 0.454 62 L N 0.642 121.909 121.223 0.075 0.000 2.017 62 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 62 L C 2.659 179.548 176.870 0.032 0.000 1.073 62 L CA 1.514 56.405 54.840 0.084 0.000 0.745 62 L CB -0.488 41.602 42.059 0.052 0.000 0.894 62 L HN 0.219 nan 8.230 nan 0.000 0.432 63 K N 0.621 121.021 120.400 0.000 0.000 2.057 63 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 63 K C 2.141 178.698 176.600 -0.071 0.000 1.049 63 K CA 1.351 57.613 56.287 -0.041 0.000 0.931 63 K CB 0.065 32.552 32.500 -0.023 0.000 0.714 63 K HN 0.116 nan 8.250 nan 0.000 0.440 64 K N -0.256 120.123 120.400 -0.034 0.000 2.097 64 K HA -0.157 4.162 4.320 -0.000 0.000 0.206 64 K C 1.976 178.384 176.600 -0.320 0.000 1.049 64 K CA 1.634 57.893 56.287 -0.046 0.000 0.933 64 K CB -0.251 32.330 32.500 0.134 0.000 0.717 64 K HN 0.218 nan 8.250 nan 0.000 0.442 65 F N 1.122 120.642 119.950 -0.716 0.000 2.075 65 F HA -0.266 4.261 4.527 -0.000 0.000 0.297 65 F C 1.935 177.429 175.800 -0.510 0.000 1.113 65 F CA 1.064 58.380 58.000 -1.140 0.000 1.218 65 F CB -0.069 38.492 39.000 -0.732 0.000 0.984 65 F HN -0.265 nan 8.300 nan 0.000 0.472 66 V N 0.751 120.330 119.914 -0.560 0.000 2.407 66 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 66 V C 2.115 177.982 176.094 -0.378 0.000 1.055 66 V CA 2.298 64.271 62.300 -0.545 0.000 1.049 66 V CB -0.735 30.895 31.823 -0.321 0.000 0.662 66 V HN 0.399 nan 8.190 nan 0.000 0.455 67 E N -0.925 119.121 120.200 -0.257 0.000 2.077 67 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 67 E C 2.114 178.619 176.600 -0.158 0.000 0.989 67 E CA 1.691 57.989 56.400 -0.168 0.000 0.800 67 E CB -0.275 29.371 29.700 -0.091 0.000 0.746 67 E HN 0.741 nan 8.360 nan 0.000 0.452 68 Y N 1.232 121.358 120.300 -0.290 0.000 2.145 68 Y HA -0.242 4.308 4.550 -0.000 0.000 0.286 68 Y C 2.200 177.935 175.900 -0.276 0.000 1.145 68 Y CA 1.506 59.475 58.100 -0.217 0.000 1.148 68 Y CB -0.413 37.955 38.460 -0.153 0.000 0.981 68 Y HN -0.001 nan 8.280 nan 0.000 0.507 69 A N 0.200 122.786 122.820 -0.390 0.000 1.902 69 A HA -0.204 4.115 4.320 -0.000 0.000 0.217 69 A C 2.203 179.540 177.584 -0.412 0.000 1.181 69 A CA 1.979 53.742 52.037 -0.457 0.000 0.623 69 A CB -0.696 17.957 19.000 -0.578 0.000 0.818 69 A HN 0.505 nan 8.150 nan 0.000 0.443 70 M N -0.361 119.032 119.600 -0.345 0.000 2.229 70 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 70 M C 1.836 177.968 176.300 -0.281 0.000 1.063 70 M CA 1.296 56.434 55.300 -0.270 0.000 1.114 70 M CB -1.238 31.235 32.600 -0.211 0.000 1.387 70 M HN 0.550 nan 8.290 nan 0.000 0.420 71 E N -0.329 119.672 120.200 -0.331 0.000 2.107 71 E HA -0.150 4.199 4.350 -0.000 0.000 0.191 71 E C 2.000 178.339 176.600 -0.434 0.000 0.982 71 E CA 0.751 56.955 56.400 -0.327 0.000 0.809 71 E CB 0.162 29.682 29.700 -0.300 0.000 0.756 71 E HN 0.311 nan 8.360 nan 0.000 0.459 72 K N 0.302 120.308 120.400 -0.657 0.000 2.137 72 K HA 0.044 4.363 4.320 -0.000 0.000 0.202 72 K C 2.109 178.310 176.600 -0.664 0.000 1.052 72 K CA 0.651 56.385 56.287 -0.922 0.000 0.961 72 K CB 0.124 31.681 32.500 -1.572 0.000 0.741 72 K HN 0.178 nan 8.250 nan 0.000 0.452 73 L N 0.189 121.147 121.223 -0.441 0.000 2.357 73 L HA 0.061 4.401 4.340 -0.000 0.000 0.211 73 L C 0.563 177.327 176.870 -0.178 0.000 1.075 73 L CA 0.118 54.816 54.840 -0.238 0.000 0.830 73 L CB -0.094 41.858 42.059 -0.178 0.000 0.996 73 L HN 0.053 nan 8.230 nan 0.000 0.467 74 Q N 0.230 119.910 119.800 -0.201 0.000 2.282 74 Q HA -0.212 4.127 4.340 -0.000 0.000 0.182 74 Q C -0.009 175.918 176.000 -0.122 0.000 0.609 74 Q CA 1.671 57.384 55.803 -0.150 0.000 1.397 74 Q CB -1.074 27.593 28.738 -0.119 0.000 1.458 74 Q HN 0.790 nan 8.270 nan 0.000 0.852 75 R N -1.222 119.204 120.500 -0.124 0.000 2.634 75 R HA 0.764 5.104 4.340 -0.000 0.000 0.263 75 R C -1.037 175.193 176.300 -0.116 0.000 1.060 75 R CA -0.853 55.183 56.100 -0.105 0.000 0.898 75 R CB 1.063 31.317 30.300 -0.077 0.000 1.253 75 R HN 0.016 nan 8.270 nan 0.000 0.461 76 I N 2.255 122.757 120.570 -0.113 0.000 2.410 76 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 76 I C -0.200 175.859 176.117 -0.097 0.000 1.009 76 I CA -0.557 60.671 61.300 -0.119 0.000 1.111 76 I CB 2.049 39.965 38.000 -0.140 0.000 1.262 76 I HN 0.748 nan 8.210 nan 0.000 0.443 77 D N 4.411 124.753 120.400 -0.097 0.000 2.422 77 D HA 0.166 4.805 4.640 -0.000 0.000 0.218 77 D C 0.058 176.308 176.300 -0.083 0.000 1.047 77 D CA 0.980 54.933 54.000 -0.078 0.000 0.885 77 D CB 1.629 42.389 40.800 -0.066 0.000 1.035 77 D HN 0.160 nan 8.370 nan 0.000 0.502 78 V N 1.973 121.812 119.914 -0.125 0.000 2.686 78 V HA 0.293 4.412 4.120 -0.000 0.000 0.306 78 V C -1.088 174.938 176.094 -0.112 0.000 1.065 78 V CA -0.926 61.297 62.300 -0.127 0.000 0.894 78 V CB 2.841 34.520 31.823 -0.239 0.000 1.004 78 V HN -0.049 nan 8.190 nan 0.000 0.424 79 L N 6.345 127.538 121.223 -0.051 0.000 2.319 79 L HA 0.750 5.089 4.340 -0.000 0.000 0.281 79 L C -0.729 176.161 176.870 0.032 0.000 1.005 79 L CA -0.087 54.745 54.840 -0.014 0.000 0.828 79 L CB 1.727 43.775 42.059 -0.017 0.000 1.227 79 L HN 0.439 nan 8.230 nan 0.000 0.415 80 V N 5.426 125.382 119.914 0.070 0.000 2.311 80 V HA 0.429 4.548 4.120 -0.000 0.000 0.275 80 V C -0.105 176.057 176.094 0.113 0.000 1.022 80 V CA -0.666 61.702 62.300 0.113 0.000 0.830 80 V CB 0.932 32.859 31.823 0.173 0.000 1.012 80 V HN 0.716 nan 8.190 nan 0.000 0.452 81 N N 4.181 122.931 118.700 0.083 0.000 2.439 81 N HA 0.146 4.886 4.740 -0.000 0.000 0.243 81 N C 0.604 176.149 175.510 0.058 0.000 1.088 81 N CA 0.099 53.188 53.050 0.065 0.000 0.940 81 N CB 1.126 39.635 38.487 0.036 0.000 1.180 81 N HN 0.776 nan 8.380 nan 0.000 0.505 82 N N 1.192 119.934 118.700 0.070 0.000 2.266 82 N HA 0.077 4.817 4.740 -0.000 0.000 0.217 82 N C -0.091 175.450 175.510 0.051 0.000 1.211 82 N CA -0.248 52.842 53.050 0.067 0.000 0.881 82 N CB 0.434 38.977 38.487 0.094 0.000 1.153 82 N HN 0.399 nan 8.380 nan 0.000 0.489 83 A N 0.566 123.413 122.820 0.046 0.000 2.511 83 A HA 0.453 4.772 4.320 -0.000 0.000 0.242 83 A C -0.039 177.542 177.584 -0.005 0.000 1.069 83 A CA 0.168 52.225 52.037 0.033 0.000 0.763 83 A CB -0.348 18.665 19.000 0.022 0.000 1.001 83 A HN 0.488 nan 8.150 nan 0.000 0.498 84 C N 2.679 121.986 119.300 0.012 0.000 3.175 84 C HA 0.567 5.027 4.460 -0.000 0.000 0.399 84 C C -1.550 173.481 174.990 0.068 0.000 1.053 84 C CA -0.807 58.205 59.018 -0.011 0.000 1.102 84 C CB 1.072 28.768 27.740 -0.072 0.000 1.488 84 C HN 0.984 nan 8.230 nan 0.000 0.580 85 R N 2.480 123.028 120.500 0.080 0.000 2.513 85 R HA 0.557 4.897 4.340 -0.000 0.000 0.301 85 R C 0.468 176.894 176.300 0.211 0.000 0.968 85 R CA -0.070 56.114 56.100 0.141 0.000 0.872 85 R CB 1.728 32.103 30.300 0.124 0.000 1.177 85 R HN 1.105 nan 8.270 nan 0.000 0.444 86 G N 0.781 109.741 108.800 0.267 0.000 2.667 86 G HA2 0.292 4.252 3.960 -0.000 0.000 0.250 86 G HA3 0.292 4.252 3.960 -0.000 0.000 0.250 86 G C 0.089 175.074 174.900 0.143 0.000 1.212 86 G CA 0.178 45.443 45.100 0.275 0.000 0.874 86 G HN 0.633 nan 8.290 nan 0.000 0.561 87 S N -0.868 114.903 115.700 0.119 0.000 3.070 87 S HA 0.635 5.105 4.470 -0.000 0.000 0.320 87 S C -0.048 174.581 174.600 0.048 0.000 1.215 87 S CA -0.406 57.838 58.200 0.074 0.000 0.956 87 S CB 1.146 64.403 63.200 0.096 0.000 1.337 87 S HN 0.861 nan 8.310 nan 0.000 0.639 88 K N -0.330 120.104 120.400 0.057 0.000 2.580 88 K HA 0.911 5.231 4.320 -0.000 0.000 0.287 88 K C 0.667 177.317 176.600 0.082 0.000 1.005 88 K CA -0.603 55.713 56.287 0.049 0.000 1.200 88 K CB 0.008 32.532 32.500 0.039 0.000 1.568 88 K HN 0.959 nan 8.250 nan 0.000 0.685 89 G N -0.203 108.644 108.800 0.078 0.000 2.696 89 G HA2 0.152 4.112 3.960 -0.000 0.000 0.151 89 G HA3 0.152 4.112 3.960 -0.000 0.000 0.151 89 G C 0.042 174.984 174.900 0.071 0.000 1.197 89 G CA -0.489 44.672 45.100 0.102 0.000 1.053 89 G HN 0.512 nan 8.290 nan 0.000 0.546 90 I N 0.742 121.345 120.570 0.055 0.000 2.493 90 I HA 0.059 4.229 4.170 -0.000 0.000 0.254 90 I C 2.289 178.421 176.117 0.024 0.000 1.160 90 I CA 0.817 62.134 61.300 0.030 0.000 1.445 90 I CB -0.061 37.949 38.000 0.015 0.000 1.086 90 I HN 0.304 nan 8.210 nan 0.000 0.433 91 L N -0.424 120.814 121.223 0.025 0.000 2.217 91 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 91 L C 2.159 179.041 176.870 0.020 0.000 1.107 91 L CA 0.824 55.676 54.840 0.020 0.000 0.783 91 L CB -0.402 41.668 42.059 0.017 0.000 0.919 91 L HN 0.120 nan 8.230 nan 0.000 0.442 92 S N -1.181 114.535 115.700 0.026 0.000 2.593 92 S HA -0.017 4.452 4.470 -0.000 0.000 0.217 92 S C 1.099 175.717 174.600 0.030 0.000 0.966 92 S CA 0.275 58.491 58.200 0.026 0.000 0.914 92 S CB 0.190 63.408 63.200 0.030 0.000 0.776 92 S HN 0.404 nan 8.310 nan 0.000 0.523 93 S N 1.028 116.746 115.700 0.030 0.000 3.631 93 S HA -0.193 4.277 4.470 -0.000 0.000 0.366 93 S C 0.096 174.723 174.600 0.045 0.000 0.993 93 S CA -0.155 58.063 58.200 0.030 0.000 1.167 93 S CB -1.732 61.481 63.200 0.023 0.000 0.909 93 S HN 0.534 nan 8.310 nan 0.000 0.478 94 L N 2.422 123.683 121.223 0.062 0.000 2.601 94 L HA 0.239 4.579 4.340 -0.000 0.000 0.277 94 L C 0.551 177.480 176.870 0.098 0.000 1.219 94 L CA 0.650 55.544 54.840 0.088 0.000 0.915 94 L CB 0.186 42.321 42.059 0.127 0.000 1.160 94 L HN 0.435 nan 8.230 nan 0.000 0.494 95 L N 5.825 127.109 121.223 0.101 0.000 2.483 95 L HA -0.076 4.264 4.340 -0.000 0.000 0.275 95 L C 1.095 178.072 176.870 0.178 0.000 1.220 95 L CA 0.094 55.007 54.840 0.121 0.000 0.833 95 L CB -0.048 42.075 42.059 0.106 0.000 1.102 95 L HN 0.734 nan 8.230 nan 0.000 0.490 96 Y N 1.547 121.878 120.300 0.053 0.000 2.069 96 Y HA -0.358 4.192 4.550 -0.000 0.000 0.278 96 Y C 2.214 178.201 175.900 0.145 0.000 1.175 96 Y CA 2.313 60.455 58.100 0.069 0.000 1.134 96 Y CB 0.163 38.637 38.460 0.023 0.000 0.965 96 Y HN 0.655 nan 8.280 nan 0.000 0.498 97 E N 0.209 120.613 120.200 0.340 0.000 2.153 97 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 97 E C 1.980 178.684 176.600 0.173 0.000 0.988 97 E CA 1.792 58.340 56.400 0.247 0.000 0.811 97 E CB -0.184 29.629 29.700 0.188 0.000 0.746 97 E HN 0.655 nan 8.360 nan 0.000 0.466 98 E N -0.590 119.706 120.200 0.160 0.000 2.112 98 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 98 E C 1.703 178.406 176.600 0.171 0.000 0.979 98 E CA 0.323 56.812 56.400 0.149 0.000 0.814 98 E CB -0.157 29.609 29.700 0.109 0.000 0.762 98 E HN 0.228 nan 8.360 nan 0.000 0.460 99 F N 2.496 122.447 119.950 0.001 0.000 2.095 99 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 99 F C 1.960 177.710 175.800 -0.084 0.000 1.104 99 F CA 2.017 59.984 58.000 -0.054 0.000 1.232 99 F CB -0.067 38.858 39.000 -0.126 0.000 0.987 99 F HN -0.066 nan 8.300 nan 0.000 0.475 100 D N -1.010 119.433 120.400 0.071 0.000 2.104 100 D HA -0.316 4.324 4.640 -0.000 0.000 0.194 100 D C 2.185 178.475 176.300 -0.016 0.000 0.994 100 D CA 1.712 55.703 54.000 -0.015 0.000 0.830 100 D CB -0.614 40.195 40.800 0.015 0.000 0.959 100 D HN 0.451 nan 8.370 nan 0.000 0.452 101 Y N 0.625 120.893 120.300 -0.052 0.000 2.165 101 Y HA -0.167 4.383 4.550 -0.000 0.000 0.286 101 Y C 2.000 177.845 175.900 -0.092 0.000 1.155 101 Y CA 1.376 59.448 58.100 -0.047 0.000 1.164 101 Y CB -0.191 38.260 38.460 -0.015 0.000 0.978 101 Y HN 0.050 nan 8.280 nan 0.000 0.513 102 I N 0.029 120.529 120.570 -0.117 0.000 2.286 102 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 102 I C 2.393 178.310 176.117 -0.333 0.000 1.115 102 I CA 1.361 62.519 61.300 -0.237 0.000 1.392 102 I CB -1.393 36.477 38.000 -0.218 0.000 1.065 102 I HN 0.361 nan 8.210 nan 0.000 0.418 103 L N -0.032 120.979 121.223 -0.354 0.000 2.093 103 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 103 L C 2.649 179.382 176.870 -0.227 0.000 1.085 103 L CA 1.025 55.685 54.840 -0.301 0.000 0.755 103 L CB -0.590 41.307 42.059 -0.270 0.000 0.904 103 L HN 0.179 nan 8.230 nan 0.000 0.435 104 S N -0.288 115.272 115.700 -0.232 0.000 2.359 104 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 104 S C 2.008 176.459 174.600 -0.248 0.000 1.035 104 S CA 1.315 59.390 58.200 -0.209 0.000 1.018 104 S CB -0.209 62.862 63.200 -0.214 0.000 0.876 104 S HN 0.170 nan 8.310 nan 0.000 0.448 105 V N 0.924 120.614 119.914 -0.373 0.000 2.379 105 V HA -0.019 4.101 4.120 -0.000 0.000 0.245 105 V C 2.430 178.403 176.094 -0.203 0.000 1.044 105 V CA 1.876 63.990 62.300 -0.310 0.000 1.036 105 V CB -1.037 30.551 31.823 -0.391 0.000 0.664 105 V HN 0.586 nan 8.190 nan 0.000 0.453 106 G N -1.736 106.930 108.800 -0.224 0.000 2.744 106 G HA2 0.074 4.034 3.960 -0.000 0.000 0.211 106 G HA3 0.074 4.034 3.960 -0.000 0.000 0.211 106 G C 1.181 175.983 174.900 -0.164 0.000 1.146 106 G CA 0.635 45.614 45.100 -0.203 0.000 0.787 106 G HN 0.378 nan 8.290 nan 0.000 0.534 107 L N -0.971 120.164 121.223 -0.146 0.000 2.688 107 L HA 0.458 4.798 4.340 -0.000 0.000 0.216 107 L C 2.210 179.055 176.870 -0.041 0.000 1.036 107 L CA 0.862 55.639 54.840 -0.105 0.000 0.906 107 L CB -0.304 41.675 42.059 -0.135 0.000 1.501 107 L HN -0.062 nan 8.230 nan 0.000 0.489 108 K N 0.123 120.494 120.400 -0.048 0.000 2.057 108 K HA 0.033 4.353 4.320 -0.000 0.000 0.206 108 K C 1.955 178.587 176.600 0.053 0.000 1.050 108 K CA 1.307 57.606 56.287 0.019 0.000 0.935 108 K CB -0.240 32.255 32.500 -0.009 0.000 0.715 108 K HN 0.378 nan 8.250 nan 0.000 0.439 109 A N 2.217 125.032 122.820 -0.008 0.000 1.858 109 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 109 A C -0.487 177.104 177.584 0.012 0.000 1.190 109 A CA 1.229 53.263 52.037 -0.005 0.000 0.617 109 A CB -1.465 17.514 19.000 -0.036 0.000 0.827 109 A HN 0.133 nan 8.150 nan 0.000 0.443 110 P HA -0.189 nan 4.420 nan 0.000 0.216 110 P C 1.505 178.821 177.300 0.027 0.000 1.150 110 P CA 1.395 64.504 63.100 0.016 0.000 0.837 110 P CB -0.203 31.502 31.700 0.007 0.000 0.786 111 Y N 1.093 121.370 120.300 -0.038 0.000 2.133 111 Y HA -0.221 4.329 4.550 -0.000 0.000 0.287 111 Y C 2.552 178.438 175.900 -0.023 0.000 1.134 111 Y CA 1.819 59.899 58.100 -0.033 0.000 1.133 111 Y CB -0.468 37.968 38.460 -0.038 0.000 0.987 111 Y HN -0.154 nan 8.280 nan 0.000 0.502 112 E N 0.560 120.663 120.200 -0.163 0.000 2.110 112 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 112 E C 2.026 178.499 176.600 -0.212 0.000 0.988 112 E CA 1.660 57.923 56.400 -0.227 0.000 0.804 112 E CB -0.528 29.161 29.700 -0.018 0.000 0.745 112 E HN 0.633 nan 8.360 nan 0.000 0.458 113 L N -0.108 121.043 121.223 -0.120 0.000 2.046 113 L HA -0.157 4.182 4.340 -0.000 0.000 0.208 113 L C 2.475 179.264 176.870 -0.136 0.000 1.077 113 L CA 1.361 56.150 54.840 -0.084 0.000 0.747 113 L CB -0.400 41.658 42.059 -0.001 0.000 0.896 113 L HN 0.119 nan 8.230 nan 0.000 0.432 114 S N -0.610 114.989 115.700 -0.167 0.000 2.370 114 S HA -0.230 4.240 4.470 -0.000 0.000 0.226 114 S C 2.031 176.493 174.600 -0.231 0.000 1.033 114 S CA 1.288 59.386 58.200 -0.170 0.000 1.011 114 S CB -0.315 62.798 63.200 -0.145 0.000 0.852 114 S HN 0.337 nan 8.310 nan 0.000 0.457 115 R N 0.873 121.139 120.500 -0.390 0.000 2.073 115 R HA 0.001 4.341 4.340 -0.000 0.000 0.234 115 R C 2.183 178.360 176.300 -0.205 0.000 1.134 115 R CA 1.120 57.005 56.100 -0.359 0.000 0.952 115 R CB -0.404 29.561 30.300 -0.557 0.000 0.850 115 R HN 0.359 nan 8.270 nan 0.000 0.433 116 L N -0.256 120.856 121.223 -0.185 0.000 2.131 116 L HA -0.211 4.128 4.340 -0.000 0.000 0.210 116 L C 2.062 178.856 176.870 -0.128 0.000 1.092 116 L CA 0.889 55.648 54.840 -0.135 0.000 0.759 116 L CB -0.090 41.895 42.059 -0.124 0.000 0.903 116 L HN 0.346 nan 8.230 nan 0.000 0.435 117 C N -1.434 117.787 119.300 -0.132 0.000 2.754 117 C HA 0.084 4.544 4.460 -0.000 0.000 0.276 117 C C 2.587 177.518 174.990 -0.099 0.000 1.264 117 C CA -0.589 58.357 59.018 -0.119 0.000 1.700 117 C CB -0.896 26.773 27.740 -0.119 0.000 1.885 117 C HN 0.408 nan 8.230 nan 0.000 0.607 118 R N 1.975 122.416 120.500 -0.099 0.000 2.097 118 R HA -0.180 4.159 4.340 -0.000 0.000 0.236 118 R C 1.469 177.732 176.300 -0.061 0.000 1.135 118 R CA 2.240 58.293 56.100 -0.078 0.000 0.934 118 R CB -0.255 29.999 30.300 -0.076 0.000 0.846 118 R HN 0.427 nan 8.270 nan 0.000 0.431 119 D N -0.124 120.240 120.400 -0.060 0.000 2.117 119 D HA -0.164 4.476 4.640 -0.000 0.000 0.198 119 D C 1.824 178.093 176.300 -0.053 0.000 0.982 119 D CA 1.233 55.203 54.000 -0.050 0.000 0.828 119 D CB -0.280 40.492 40.800 -0.048 0.000 0.967 119 D HN 0.325 nan 8.370 nan 0.000 0.464 120 E N 0.683 120.844 120.200 -0.065 0.000 2.051 120 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 120 E C 2.180 178.744 176.600 -0.061 0.000 0.991 120 E CA 0.783 57.142 56.400 -0.069 0.000 0.799 120 E CB -0.344 29.303 29.700 -0.088 0.000 0.748 120 E HN 0.225 nan 8.360 nan 0.000 0.449 121 L N -0.015 121.171 121.223 -0.061 0.000 2.093 121 L HA -0.105 4.234 4.340 -0.000 0.000 0.208 121 L C 2.487 179.334 176.870 -0.038 0.000 1.085 121 L CA 0.880 55.689 54.840 -0.051 0.000 0.755 121 L CB -0.339 41.689 42.059 -0.052 0.000 0.904 121 L HN 0.225 nan 8.230 nan 0.000 0.435 122 I N -0.093 120.456 120.570 -0.035 0.000 2.142 122 I HA -0.339 3.830 4.170 -0.000 0.000 0.240 122 I C 2.714 178.816 176.117 -0.024 0.000 1.078 122 I CA 1.428 62.712 61.300 -0.025 0.000 1.343 122 I CB -0.353 37.633 38.000 -0.024 0.000 1.046 122 I HN 0.249 nan 8.210 nan 0.000 0.405 123 K N 1.027 121.409 120.400 -0.030 0.000 2.074 123 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 123 K C 1.470 178.054 176.600 -0.027 0.000 1.048 123 K CA 1.844 58.114 56.287 -0.028 0.000 0.926 123 K CB -0.052 32.428 32.500 -0.034 0.000 0.713 123 K HN 0.287 nan 8.250 nan 0.000 0.444 124 N N 1.168 119.849 118.700 -0.032 0.000 2.398 124 N HA -0.007 4.733 4.740 -0.000 0.000 0.188 124 N C -0.677 174.820 175.510 -0.022 0.000 1.122 124 N CA 0.369 53.401 53.050 -0.030 0.000 0.866 124 N CB 0.363 38.826 38.487 -0.039 0.000 0.970 124 N HN 0.167 nan 8.380 nan 0.000 0.462 125 K N 0.121 120.510 120.400 -0.019 0.000 3.257 125 K HA -0.157 4.163 4.320 -0.000 0.000 0.270 125 K C 0.701 177.294 176.600 -0.011 0.000 0.984 125 K CA 0.442 56.722 56.287 -0.011 0.000 0.739 125 K CB -1.707 30.790 32.500 -0.006 0.000 1.351 125 K HN 0.313 nan 8.250 nan 0.000 0.463 126 G N 0.393 109.183 108.800 -0.018 0.000 2.509 126 G HA2 0.555 4.515 3.960 -0.000 0.000 0.269 126 G HA3 0.555 4.515 3.960 -0.000 0.000 0.269 126 G C -0.256 174.639 174.900 -0.008 0.000 1.416 126 G CA -0.571 44.518 45.100 -0.019 0.000 1.052 126 G HN 0.167 nan 8.290 nan 0.000 0.542 127 R N -1.200 119.296 120.500 -0.007 0.000 2.725 127 R HA 0.494 4.834 4.340 -0.000 0.000 0.277 127 R C -1.320 174.986 176.300 0.010 0.000 0.987 127 R CA -0.612 55.494 56.100 0.011 0.000 0.901 127 R CB 1.892 32.213 30.300 0.034 0.000 1.207 127 R HN 0.427 nan 8.270 nan 0.000 0.463 128 I N 3.335 123.917 120.570 0.020 0.000 2.436 128 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 128 I C -0.273 175.872 176.117 0.047 0.000 1.010 128 I CA -0.815 60.500 61.300 0.024 0.000 1.098 128 I CB 1.841 39.847 38.000 0.010 0.000 1.266 128 I HN 0.228 nan 8.210 nan 0.000 0.434 129 I N 5.517 126.127 120.570 0.066 0.000 2.389 129 I HA 0.356 4.525 4.170 -0.000 0.000 0.288 129 I C -0.565 175.594 176.117 0.071 0.000 0.999 129 I CA -0.605 60.745 61.300 0.082 0.000 1.129 129 I CB 1.494 39.567 38.000 0.122 0.000 1.288 129 I HN 0.518 nan 8.210 nan 0.000 0.444 130 N N 6.466 125.201 118.700 0.057 0.000 2.430 130 N HA 0.450 5.190 4.740 -0.000 0.000 0.292 130 N C -0.502 175.035 175.510 0.046 0.000 1.051 130 N CA -0.555 52.520 53.050 0.041 0.000 0.917 130 N CB 2.497 40.995 38.487 0.018 0.000 1.164 130 N HN 0.324 nan 8.380 nan 0.000 0.484 131 I N 1.804 122.397 120.570 0.038 0.000 2.307 131 I HA 0.328 4.498 4.170 -0.000 0.000 0.289 131 I C 0.969 177.090 176.117 0.007 0.000 1.021 131 I CA -0.470 60.854 61.300 0.040 0.000 1.224 131 I CB 0.217 38.249 38.000 0.053 0.000 1.376 131 I HN 0.495 nan 8.210 nan 0.000 0.470 132 A N 5.164 127.991 122.820 0.011 0.000 3.637 132 A HA 0.835 5.155 4.320 -0.000 0.000 0.192 132 A C 0.274 177.861 177.584 0.005 0.000 1.783 132 A CA -0.094 51.921 52.037 -0.037 0.000 1.891 132 A CB 0.809 19.775 19.000 -0.057 0.000 1.430 132 A HN 0.624 nan 8.150 nan 0.000 0.460 133 S N -3.441 112.265 115.700 0.011 0.000 2.614 133 S HA 0.334 4.803 4.470 -0.000 0.000 0.280 133 S C 0.402 175.037 174.600 0.058 0.000 1.111 133 S CA 0.549 58.802 58.200 0.089 0.000 0.847 133 S CB 0.268 63.595 63.200 0.212 0.000 1.079 133 S HN 1.415 nan 8.310 nan 0.000 0.452 134 T N 1.143 115.775 114.554 0.130 0.000 3.051 134 T HA 0.010 4.360 4.350 -0.000 0.000 0.269 134 T C 1.460 176.213 174.700 0.089 0.000 1.127 134 T CA 0.771 62.983 62.100 0.187 0.000 1.107 134 T CB -0.434 68.545 68.868 0.184 0.000 0.898 134 T HN 0.627 nan 8.240 nan 0.000 0.517 135 R N 0.878 121.413 120.500 0.059 0.000 2.341 135 R HA 0.188 4.528 4.340 -0.000 0.000 0.213 135 R C 2.567 178.826 176.300 -0.067 0.000 1.082 135 R CA 0.777 56.907 56.100 0.050 0.000 1.017 135 R CB -0.436 29.975 30.300 0.185 0.000 0.860 135 R HN 0.557 nan 8.270 nan 0.000 0.473 136 A N -0.121 122.517 122.820 -0.304 0.000 2.066 136 A HA -0.041 4.278 4.320 -0.000 0.000 0.218 136 A C 1.367 178.583 177.584 -0.614 0.000 1.157 136 A CA 0.888 52.569 52.037 -0.594 0.000 0.670 136 A CB -0.092 18.308 19.000 -1.000 0.000 0.804 136 A HN 0.272 nan 8.150 nan 0.000 0.453 137 F N -1.557 118.412 119.950 0.032 0.000 2.711 137 F HA 0.270 4.797 4.527 -0.000 0.000 0.296 137 F C 0.979 176.785 175.800 0.009 0.000 1.096 137 F CA -0.206 57.806 58.000 0.019 0.000 1.280 137 F CB 0.430 39.439 39.000 0.015 0.000 1.060 137 F HN 0.052 nan 8.300 nan 0.000 0.608 138 Q N -0.271 119.614 119.800 0.142 0.000 2.456 138 Q HA 0.614 4.954 4.340 -0.000 0.000 0.283 138 Q C -1.178 174.841 176.000 0.033 0.000 1.084 138 Q CA -0.786 55.059 55.803 0.070 0.000 0.801 138 Q CB 2.793 31.561 28.738 0.050 0.000 1.434 138 Q HN -0.128 nan 8.270 nan 0.000 0.419 139 S N 0.522 116.230 115.700 0.012 0.000 2.536 139 S HA 0.349 4.819 4.470 -0.000 0.000 0.287 139 S C -1.164 173.429 174.600 -0.012 0.000 1.101 139 S CA -0.809 57.394 58.200 0.004 0.000 0.950 139 S CB 1.544 64.752 63.200 0.014 0.000 1.056 139 S HN 0.427 nan 8.310 nan 0.000 0.481 140 E N 1.693 121.881 120.200 -0.021 0.000 2.280 140 E HA 0.361 4.711 4.350 -0.000 0.000 0.264 140 E C -2.422 174.172 176.600 -0.009 0.000 1.064 140 E CA -2.074 54.313 56.400 -0.022 0.000 0.900 140 E CB 0.176 29.850 29.700 -0.043 0.000 1.123 140 E HN 0.254 nan 8.360 nan 0.000 0.418 141 P HA -0.034 nan 4.420 nan 0.000 0.268 141 P C -0.530 176.774 177.300 0.006 0.000 1.208 141 P CA 0.473 63.578 63.100 0.008 0.000 0.777 141 P CB 0.251 31.959 31.700 0.014 0.000 0.875 142 D N 0.267 120.678 120.400 0.017 0.000 2.835 142 D HA -0.132 4.508 4.640 -0.000 0.000 0.230 142 D C -0.381 175.937 176.300 0.029 0.000 1.130 142 D CA 1.083 55.097 54.000 0.024 0.000 0.738 142 D CB -1.773 39.036 40.800 0.014 0.000 1.090 142 D HN 0.196 nan 8.370 nan 0.000 0.433 143 S N -0.751 114.973 115.700 0.040 0.000 2.749 143 S HA 0.150 4.619 4.470 -0.000 0.000 0.246 143 S C 1.322 175.987 174.600 0.108 0.000 1.023 143 S CA -0.383 57.849 58.200 0.054 0.000 1.012 143 S CB 0.588 63.801 63.200 0.022 0.000 0.942 143 S HN 0.205 nan 8.310 nan 0.000 0.531 144 E N 2.817 123.093 120.200 0.127 0.000 2.070 144 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 144 E C 2.172 178.918 176.600 0.243 0.000 1.004 144 E CA 1.643 58.156 56.400 0.188 0.000 0.805 144 E CB -0.323 29.498 29.700 0.203 0.000 0.744 144 E HN 0.531 nan 8.360 nan 0.000 0.451 145 A N -0.326 122.615 122.820 0.202 0.000 1.873 145 A HA -0.188 4.131 4.320 -0.000 0.000 0.215 145 A C 2.161 179.658 177.584 -0.145 0.000 1.186 145 A CA 1.462 53.426 52.037 -0.121 0.000 0.616 145 A CB -0.950 17.982 19.000 -0.113 0.000 0.823 145 A HN 0.388 nan 8.150 nan 0.000 0.442 146 Y N 0.496 120.731 120.300 -0.108 0.000 2.145 146 Y HA -0.146 4.403 4.550 -0.000 0.000 0.286 146 Y C 2.754 178.591 175.900 -0.104 0.000 1.145 146 Y CA 1.506 59.544 58.100 -0.103 0.000 1.148 146 Y CB -0.365 38.058 38.460 -0.062 0.000 0.981 146 Y HN 0.329 nan 8.280 nan 0.000 0.507 147 A N -0.940 121.949 122.820 0.115 0.000 1.908 147 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 147 A C 2.398 179.945 177.584 -0.061 0.000 1.181 147 A CA 2.120 54.174 52.037 0.029 0.000 0.627 147 A CB -1.165 17.867 19.000 0.053 0.000 0.818 147 A HN 0.485 nan 8.150 nan 0.000 0.445 148 S N -0.160 115.512 115.700 -0.047 0.000 2.356 148 S HA -0.073 4.396 4.470 -0.000 0.000 0.223 148 S C 2.327 176.830 174.600 -0.162 0.000 1.032 148 S CA 1.311 59.475 58.200 -0.060 0.000 1.005 148 S CB -0.522 62.686 63.200 0.013 0.000 0.867 148 S HN 0.817 nan 8.310 nan 0.000 0.449 149 A N 1.787 124.449 122.820 -0.263 0.000 1.902 149 A HA -0.102 4.217 4.320 -0.000 0.000 0.217 149 A C 2.085 179.508 177.584 -0.269 0.000 1.181 149 A CA 1.261 53.123 52.037 -0.291 0.000 0.623 149 A CB -0.295 18.481 19.000 -0.373 0.000 0.818 149 A HN 0.228 nan 8.150 nan 0.000 0.443 150 K N -0.504 119.712 120.400 -0.307 0.000 2.062 150 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 150 K C 2.143 178.598 176.600 -0.242 0.000 1.051 150 K CA 1.164 57.279 56.287 -0.287 0.000 0.941 150 K CB -1.138 31.179 32.500 -0.305 0.000 0.719 150 K HN 0.438 nan 8.250 nan 0.000 0.440 151 G N 0.958 109.630 108.800 -0.213 0.000 2.440 151 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 151 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 151 G C 1.705 176.530 174.900 -0.125 0.000 1.154 151 G CA 1.209 46.205 45.100 -0.174 0.000 0.767 151 G HN 0.415 nan 8.290 nan 0.000 0.552 152 G N 0.697 109.423 108.800 -0.124 0.000 2.418 152 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 152 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 152 G C 1.755 176.584 174.900 -0.118 0.000 1.158 152 G CA 0.754 45.789 45.100 -0.109 0.000 0.771 152 G HN 0.433 nan 8.290 nan 0.000 0.545 153 I N 0.283 120.776 120.570 -0.129 0.000 2.546 153 I HA -0.076 4.093 4.170 -0.000 0.000 0.255 153 I C 2.632 178.693 176.117 -0.093 0.000 1.163 153 I CA 0.321 61.558 61.300 -0.106 0.000 1.457 153 I CB 0.143 38.080 38.000 -0.106 0.000 1.092 153 I HN 0.049 nan 8.210 nan 0.000 0.434 154 V N 1.148 121.006 119.914 -0.092 0.000 2.343 154 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 154 V C 2.630 178.674 176.094 -0.083 0.000 1.051 154 V CA 2.028 64.312 62.300 -0.026 0.000 1.036 154 V CB -1.001 30.831 31.823 0.015 0.000 0.654 154 V HN 0.556 nan 8.190 nan 0.000 0.451 155 A N -0.383 122.338 122.820 -0.164 0.000 1.897 155 A HA -0.120 4.199 4.320 -0.000 0.000 0.215 155 A C 2.118 179.345 177.584 -0.595 0.000 1.181 155 A CA 1.637 53.399 52.037 -0.459 0.000 0.620 155 A CB -0.545 18.349 19.000 -0.176 0.000 0.821 155 A HN 0.450 nan 8.150 nan 0.000 0.443 156 L N 0.138 121.199 121.223 -0.270 0.000 2.081 156 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 156 L C 2.347 179.127 176.870 -0.149 0.000 1.080 156 L CA 2.754 57.494 54.840 -0.167 0.000 0.754 156 L CB -1.005 41.010 42.059 -0.073 0.000 0.893 156 L HN 0.375 nan 8.230 nan 0.000 0.433 157 T N -0.762 113.704 114.554 -0.146 0.000 2.652 157 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 157 T C 1.659 176.345 174.700 -0.024 0.000 1.039 157 T CA 1.898 63.965 62.100 -0.056 0.000 1.153 157 T CB -0.563 68.303 68.868 -0.003 0.000 0.863 157 T HN 0.809 nan 8.240 nan 0.000 0.428 158 H N 1.030 120.116 119.070 0.027 0.000 2.462 158 H HA 0.435 4.991 4.556 -0.000 0.000 0.292 158 H C 2.183 177.521 175.328 0.017 0.000 1.049 158 H CA 0.914 56.972 56.048 0.018 0.000 1.334 158 H CB -0.742 29.030 29.762 0.016 0.000 1.404 158 H HN 0.331 nan 8.280 nan 0.000 0.544 159 A N 1.788 124.585 122.820 -0.039 0.000 1.877 159 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 159 A C 2.442 180.053 177.584 0.045 0.000 1.186 159 A CA 1.612 53.671 52.037 0.038 0.000 0.620 159 A CB -0.967 18.013 19.000 -0.032 0.000 0.822 159 A HN 0.422 nan 8.150 nan 0.000 0.443 160 L N -0.742 120.496 121.223 0.025 0.000 2.046 160 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 160 L C 3.121 180.012 176.870 0.034 0.000 1.077 160 L CA 1.073 55.935 54.840 0.035 0.000 0.747 160 L CB -0.601 41.474 42.059 0.027 0.000 0.896 160 L HN 0.449 nan 8.230 nan 0.000 0.432 161 A N -0.343 122.501 122.820 0.040 0.000 1.908 161 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 161 A C 2.280 179.885 177.584 0.035 0.000 1.181 161 A CA 1.793 53.852 52.037 0.037 0.000 0.627 161 A CB -0.370 18.659 19.000 0.048 0.000 0.818 161 A HN 0.299 nan 8.150 nan 0.000 0.445 162 M N -0.294 119.337 119.600 0.052 0.000 2.254 162 M HA -0.001 4.479 4.480 -0.000 0.000 0.265 162 M C 2.233 178.553 176.300 0.034 0.000 1.066 162 M CA 1.367 56.692 55.300 0.042 0.000 1.123 162 M CB -1.513 31.121 32.600 0.057 0.000 1.388 162 M HN 0.384 nan 8.290 nan 0.000 0.425 163 S N 0.614 116.337 115.700 0.038 0.000 2.387 163 S HA 0.078 4.548 4.470 -0.000 0.000 0.226 163 S C 1.908 176.521 174.600 0.021 0.000 1.026 163 S CA 0.883 59.102 58.200 0.032 0.000 0.972 163 S CB -0.034 63.190 63.200 0.041 0.000 0.814 163 S HN 0.429 nan 8.310 nan 0.000 0.477 164 L N 0.663 121.897 121.223 0.018 0.000 2.590 164 L HA 0.293 4.633 4.340 -0.000 0.000 0.227 164 L C 1.306 178.180 176.870 0.008 0.000 1.099 164 L CA -0.340 54.506 54.840 0.009 0.000 0.872 164 L CB -0.440 41.621 42.059 0.003 0.000 1.088 164 L HN 0.198 nan 8.230 nan 0.000 0.479 165 G N 0.969 109.776 108.800 0.011 0.000 2.491 165 G HA2 0.254 4.214 3.960 -0.000 0.000 0.242 165 G HA3 0.254 4.214 3.960 -0.000 0.000 0.242 165 G C -1.671 173.236 174.900 0.012 0.000 1.266 165 G CA -0.587 44.519 45.100 0.010 0.000 0.844 165 G HN 0.031 nan 8.290 nan 0.000 0.571 166 P HA 0.105 nan 4.420 nan 0.000 0.251 166 P C 0.751 178.059 177.300 0.015 0.000 1.223 166 P CA 0.236 63.347 63.100 0.018 0.000 0.796 166 P CB 0.627 32.343 31.700 0.025 0.000 1.068 167 D N -0.008 120.397 120.400 0.008 0.000 2.117 167 D HA -0.025 4.614 4.640 -0.000 0.000 0.198 167 D C 0.585 176.886 176.300 0.001 0.000 0.982 167 D CA 1.106 55.108 54.000 0.003 0.000 0.828 167 D CB 0.238 41.037 40.800 -0.002 0.000 0.967 167 D HN 0.075 nan 8.370 nan 0.000 0.464 168 V N 2.003 121.918 119.914 0.001 0.000 2.495 168 V HA 0.293 4.413 4.120 -0.000 0.000 0.298 168 V C 0.073 176.170 176.094 0.005 0.000 1.031 168 V CA -0.696 61.604 62.300 -0.000 0.000 0.871 168 V CB 2.344 34.163 31.823 -0.007 0.000 0.988 168 V HN -0.025 nan 8.190 nan 0.000 0.432 169 L N 4.904 126.131 121.223 0.008 0.000 2.309 169 L HA 0.707 5.046 4.340 -0.000 0.000 0.282 169 L C -0.733 176.146 176.870 0.016 0.000 1.036 169 L CA -0.752 54.094 54.840 0.010 0.000 0.806 169 L CB 1.823 43.888 42.059 0.009 0.000 1.220 169 L HN 0.356 nan 8.230 nan 0.000 0.429 170 V N 2.969 122.895 119.914 0.020 0.000 2.483 170 V HA 0.513 4.633 4.120 -0.000 0.000 0.297 170 V C -0.386 175.730 176.094 0.037 0.000 1.027 170 V CA -0.690 61.626 62.300 0.028 0.000 0.855 170 V CB 1.744 33.582 31.823 0.024 0.000 0.995 170 V HN 0.770 nan 8.190 nan 0.000 0.424 171 N N 1.748 120.477 118.700 0.048 0.000 2.571 171 N HA 0.655 5.395 4.740 -0.000 0.000 0.273 171 N C -1.527 174.022 175.510 0.066 0.000 1.340 171 N CA -0.335 52.750 53.050 0.060 0.000 0.789 171 N CB 2.447 40.974 38.487 0.066 0.000 1.514 171 N HN 0.709 nan 8.380 nan 0.000 0.499 172 C N 0.920 120.267 119.300 0.077 0.000 2.698 172 C HA 0.707 5.167 4.460 -0.000 0.000 0.309 172 C C -1.142 173.905 174.990 0.094 0.000 1.186 172 C CA -0.520 58.545 59.018 0.079 0.000 1.474 172 C CB -0.056 27.729 27.740 0.075 0.000 2.020 172 C HN 0.626 nan 8.230 nan 0.000 0.474 173 I N 4.588 125.211 120.570 0.089 0.000 2.433 173 I HA 0.561 4.730 4.170 -0.000 0.000 0.292 173 I C 0.328 176.506 176.117 0.101 0.000 1.001 173 I CA -0.286 61.071 61.300 0.095 0.000 1.119 173 I CB 1.815 39.866 38.000 0.085 0.000 1.289 173 I HN 0.831 nan 8.210 nan 0.000 0.438 174 A N 8.136 131.034 122.820 0.130 0.000 2.412 174 A HA 0.686 5.006 4.320 -0.000 0.000 0.334 174 A C -2.628 175.035 177.584 0.132 0.000 1.419 174 A CA -1.553 50.572 52.037 0.147 0.000 0.930 174 A CB -0.185 18.975 19.000 0.266 0.000 1.149 174 A HN 0.311 nan 8.150 nan 0.000 0.515 175 P HA 0.317 nan 4.420 nan 0.000 0.274 175 P C 0.873 178.246 177.300 0.123 0.000 1.231 175 P CA 0.153 63.316 63.100 0.105 0.000 0.790 175 P CB 1.367 33.127 31.700 0.100 0.000 0.951 176 G N 0.555 109.428 108.800 0.121 0.000 3.286 176 G HA2 0.075 4.035 3.960 -0.000 0.000 0.173 176 G HA3 0.075 4.035 3.960 -0.000 0.000 0.173 176 G C -1.109 173.915 174.900 0.206 0.000 1.704 176 G CA -0.134 45.052 45.100 0.144 0.000 1.041 176 G HN 0.462 nan 8.290 nan 0.000 0.561 177 W N 1.802 123.096 121.300 -0.010 0.000 2.481 177 W HA 0.486 5.146 4.660 -0.000 0.000 0.320 177 W C -1.002 175.492 176.519 -0.042 0.000 1.209 177 W CA -1.732 55.594 57.345 -0.032 0.000 1.400 177 W CB -0.301 29.120 29.460 -0.065 0.000 1.361 177 W HN -0.064 nan 8.180 nan 0.000 0.456 178 I N 6.578 127.336 120.570 0.313 0.000 2.362 178 I HA 0.028 4.197 4.170 -0.000 0.000 0.289 178 I C 0.165 176.358 176.117 0.126 0.000 0.994 178 I CA -1.105 60.248 61.300 0.089 0.000 1.158 178 I CB 0.949 39.000 38.000 0.086 0.000 1.315 178 I HN 0.336 nan 8.210 nan 0.000 0.451 179 N N 6.102 124.775 118.700 -0.045 0.000 2.416 179 N HA 0.128 4.867 4.740 -0.000 0.000 0.265 179 N C 0.428 176.009 175.510 0.119 0.000 1.195 179 N CA -0.097 53.020 53.050 0.112 0.000 0.943 179 N CB 0.839 39.408 38.487 0.136 0.000 1.115 179 N HN 0.456 nan 8.380 nan 0.000 0.481 180 V N 0.729 120.745 119.914 0.170 0.000 3.121 180 V HA 0.305 4.425 4.120 -0.000 0.000 0.344 180 V C 0.735 176.940 176.094 0.184 0.000 1.390 180 V CA -0.003 62.362 62.300 0.109 0.000 1.177 180 V CB -0.990 30.903 31.823 0.116 0.000 1.163 180 V HN 0.660 nan 8.190 nan 0.000 0.484 187 T N -1.649 113.061 114.554 0.260 0.000 2.788 187 T HA 0.292 4.642 4.350 -0.000 0.000 0.287 187 T C 1.029 175.803 174.700 0.123 0.000 1.007 187 T CA -0.016 62.172 62.100 0.146 0.000 1.005 187 T CB 1.244 70.181 68.868 0.116 0.000 1.012 187 T HN 0.834 nan 8.240 nan 0.000 0.530 188 Q N 0.003 119.846 119.800 0.072 0.000 2.291 188 Q HA -0.108 4.232 4.340 -0.000 0.000 0.205 188 Q C 1.525 177.548 176.000 0.037 0.000 0.970 188 Q CA 1.318 57.150 55.803 0.049 0.000 0.876 188 Q CB -0.276 28.479 28.738 0.028 0.000 0.935 188 Q HN 0.786 nan 8.270 nan 0.000 0.455 189 E N 1.582 121.805 120.200 0.038 0.000 2.072 189 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 189 E C 1.565 178.195 176.600 0.051 0.000 0.982 189 E CA 1.206 57.612 56.400 0.010 0.000 0.803 189 E CB -0.058 29.636 29.700 -0.010 0.000 0.755 189 E HN 0.375 nan 8.360 nan 0.000 0.453 190 D N -0.271 120.204 120.400 0.124 0.000 2.133 190 D HA -0.180 4.459 4.640 -0.000 0.000 0.195 190 D C 1.755 178.131 176.300 0.125 0.000 0.997 190 D CA 1.149 55.281 54.000 0.220 0.000 0.840 190 D CB -0.291 40.702 40.800 0.322 0.000 0.947 190 D HN 0.261 nan 8.370 nan 0.000 0.452 191 C N 0.475 119.799 119.300 0.041 0.000 2.507 191 C HA 0.240 4.700 4.460 -0.000 0.000 0.280 191 C C 2.789 177.784 174.990 0.009 0.000 1.345 191 C CA 0.285 59.287 59.018 -0.027 0.000 1.736 191 C CB -0.740 26.980 27.740 -0.033 0.000 2.060 191 C HN 0.339 nan 8.230 nan 0.000 0.498 192 A N 0.653 123.485 122.820 0.019 0.000 2.015 192 A HA 0.191 4.511 4.320 -0.000 0.000 0.219 192 A C 2.249 179.853 177.584 0.034 0.000 1.163 192 A CA 1.675 53.722 52.037 0.017 0.000 0.646 192 A CB -0.562 18.438 19.000 -0.000 0.000 0.806 192 A HN 0.547 nan 8.150 nan 0.000 0.448 193 A N -0.435 122.414 122.820 0.048 0.000 2.066 193 A HA 0.235 4.555 4.320 -0.000 0.000 0.218 193 A C 0.930 178.678 177.584 0.273 0.000 1.157 193 A CA 0.328 52.437 52.037 0.120 0.000 0.670 193 A CB -0.348 18.711 19.000 0.097 0.000 0.804 193 A HN 0.452 nan 8.150 nan 0.000 0.453 194 I N 0.209 120.886 120.570 0.178 0.000 2.371 194 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 194 I C -1.618 174.555 176.117 0.094 0.000 1.028 194 I CA -1.947 59.440 61.300 0.146 0.000 1.345 194 I CB 1.562 39.618 38.000 0.093 0.000 1.407 194 I HN -0.001 nan 8.210 nan 0.000 0.501 195 P HA -0.212 nan 4.420 nan 0.000 0.216 195 P C 1.179 178.493 177.300 0.023 0.000 1.150 195 P CA 1.126 64.258 63.100 0.053 0.000 0.843 195 P CB 0.243 31.964 31.700 0.035 0.000 0.787 196 A N -1.194 121.633 122.820 0.012 0.000 2.206 196 A HA 0.349 4.668 4.320 -0.000 0.000 0.211 196 A C 1.712 179.287 177.584 -0.016 0.000 1.158 196 A CA 0.960 52.992 52.037 -0.008 0.000 0.761 196 A CB -1.326 17.663 19.000 -0.019 0.000 0.801 196 A HN 0.258 nan 8.150 nan 0.000 0.473 197 G N -0.500 108.295 108.800 -0.009 0.000 2.143 197 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.248 197 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.248 197 G C 0.039 174.911 174.900 -0.048 0.000 0.991 197 G CA 0.879 45.971 45.100 -0.015 0.000 0.689 197 G HN 1.230 nan 8.290 nan 0.000 0.522 198 K N -1.759 118.590 120.400 -0.086 0.000 2.555 198 K HA 0.778 5.098 4.320 -0.000 0.000 0.279 198 K C -0.590 175.846 176.600 -0.273 0.000 0.986 198 K CA -1.164 55.031 56.287 -0.154 0.000 0.880 198 K CB 1.803 34.231 32.500 -0.120 0.000 1.474 198 K HN 0.222 nan 8.250 nan 0.000 0.433 199 V N 1.455 121.080 119.914 -0.482 0.000 2.607 199 V HA 0.376 4.495 4.120 -0.000 0.000 0.289 199 V C 0.911 176.716 176.094 -0.481 0.000 1.053 199 V CA 0.049 61.878 62.300 -0.785 0.000 0.996 199 V CB 1.214 32.071 31.823 -1.610 0.000 0.995 199 V HN 0.886 nan 8.190 nan 0.000 0.476 200 G N 2.727 111.295 108.800 -0.386 0.000 2.636 200 G HA2 0.472 4.432 3.960 -0.000 0.000 0.246 200 G HA3 0.472 4.432 3.960 -0.000 0.000 0.246 200 G C 0.083 174.879 174.900 -0.173 0.000 1.216 200 G CA 0.396 45.377 45.100 -0.199 0.000 0.854 200 G HN 0.937 nan 8.290 nan 0.000 0.572 201 T N -1.340 113.156 114.554 -0.097 0.000 2.916 201 T HA 0.565 4.914 4.350 -0.000 0.000 0.292 201 T C -2.018 172.656 174.700 -0.044 0.000 1.055 201 T CA -1.660 60.400 62.100 -0.067 0.000 1.009 201 T CB 2.569 71.402 68.868 -0.059 0.000 1.118 201 T HN 0.134 nan 8.240 nan 0.000 0.497 202 P HA -0.086 nan 4.420 nan 0.000 0.216 202 P C 1.393 178.671 177.300 -0.038 0.000 1.150 202 P CA 1.009 64.085 63.100 -0.041 0.000 0.843 202 P CB 0.104 31.761 31.700 -0.072 0.000 0.787 203 K N -0.056 120.318 120.400 -0.044 0.000 2.152 203 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 203 K C 1.632 178.210 176.600 -0.036 0.000 1.048 203 K CA 1.493 57.755 56.287 -0.041 0.000 0.933 203 K CB -0.920 31.555 32.500 -0.041 0.000 0.721 203 K HN 0.025 nan 8.250 nan 0.000 0.447 204 D N 0.084 120.462 120.400 -0.035 0.000 2.182 204 D HA -0.152 4.487 4.640 -0.000 0.000 0.201 204 D C 1.623 177.913 176.300 -0.017 0.000 0.986 204 D CA 1.006 54.987 54.000 -0.032 0.000 0.847 204 D CB 0.069 40.848 40.800 -0.035 0.000 0.942 204 D HN 0.212 nan 8.370 nan 0.000 0.467 205 I N 0.903 121.468 120.570 -0.007 0.000 2.339 205 I HA -0.137 4.032 4.170 -0.000 0.000 0.245 205 I C 2.593 178.715 176.117 0.009 0.000 1.096 205 I CA 0.702 62.009 61.300 0.012 0.000 1.408 205 I CB -1.358 36.657 38.000 0.025 0.000 1.092 205 I HN -0.046 nan 8.210 nan 0.000 0.423 206 S N 1.583 117.276 115.700 -0.012 0.000 2.382 206 S HA -0.160 4.309 4.470 -0.000 0.000 0.228 206 S C 1.770 176.337 174.600 -0.055 0.000 1.027 206 S CA 1.139 59.316 58.200 -0.038 0.000 0.991 206 S CB -0.659 62.506 63.200 -0.058 0.000 0.823 206 S HN 0.348 nan 8.310 nan 0.000 0.469 207 N N 1.603 120.281 118.700 -0.037 0.000 2.061 207 N HA -0.090 4.650 4.740 -0.000 0.000 0.193 207 N C 1.620 177.146 175.510 0.026 0.000 1.030 207 N CA 1.782 54.819 53.050 -0.022 0.000 0.856 207 N CB -0.611 37.856 38.487 -0.032 0.000 1.023 207 N HN 0.471 nan 8.380 nan 0.000 0.424 208 M N 0.505 120.123 119.600 0.030 0.000 2.175 208 M HA -0.004 4.476 4.480 -0.000 0.000 0.264 208 M C 1.699 178.081 176.300 0.136 0.000 1.063 208 M CA 0.910 56.263 55.300 0.088 0.000 1.119 208 M CB -0.278 32.356 32.600 0.057 0.000 1.377 208 M HN -0.106 nan 8.290 nan 0.000 0.415 209 V N 0.095 120.056 119.914 0.078 0.000 2.255 209 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 209 V C 2.331 178.468 176.094 0.072 0.000 1.051 209 V CA 1.743 64.096 62.300 0.089 0.000 1.018 209 V CB -0.910 30.959 31.823 0.077 0.000 0.641 209 V HN 0.427 nan 8.190 nan 0.000 0.445 210 L N -1.129 120.067 121.223 -0.045 0.000 2.046 210 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 210 L C 2.163 179.063 176.870 0.050 0.000 1.077 210 L CA 1.945 56.729 54.840 -0.094 0.000 0.747 210 L CB -0.942 40.981 42.059 -0.227 0.000 0.896 210 L HN 0.363 nan 8.230 nan 0.000 0.432 211 F N -0.286 119.648 119.950 -0.026 0.000 2.069 211 F HA -0.252 4.274 4.527 -0.000 0.000 0.298 211 F C 2.233 178.051 175.800 0.030 0.000 1.113 211 F CA 1.611 59.613 58.000 0.003 0.000 1.214 211 F CB -0.279 38.721 39.000 0.001 0.000 0.978 211 F HN -0.064 nan 8.300 nan 0.000 0.474 212 L N -0.764 120.536 121.223 0.128 0.000 2.079 212 L HA -0.297 4.043 4.340 -0.000 0.000 0.210 212 L C 2.784 179.634 176.870 -0.033 0.000 1.081 212 L CA 1.325 56.187 54.840 0.036 0.000 0.752 212 L CB -0.953 41.186 42.059 0.133 0.000 0.896 212 L HN 0.399 nan 8.230 nan 0.000 0.433 213 C N -0.065 119.253 119.300 0.031 0.000 2.410 213 C HA -0.186 4.274 4.460 -0.000 0.000 0.281 213 C C 2.701 177.686 174.990 -0.008 0.000 1.318 213 C CA 1.079 60.134 59.018 0.062 0.000 1.776 213 C CB -0.688 27.165 27.740 0.189 0.000 1.942 213 C HN 0.528 nan 8.230 nan 0.000 0.508 214 Q N -0.696 119.043 119.800 -0.101 0.000 2.408 214 Q HA 0.056 4.396 4.340 -0.000 0.000 0.205 214 Q C 0.639 176.526 176.000 -0.189 0.000 0.919 214 Q CA 0.344 56.068 55.803 -0.132 0.000 0.932 214 Q CB 0.164 28.810 28.738 -0.153 0.000 1.058 214 Q HN 0.660 nan 8.270 nan 0.000 0.517 215 Q N 0.845 120.489 119.800 -0.260 0.000 2.317 215 Q HA 0.038 4.377 4.340 -0.000 0.000 0.229 215 Q C 0.026 175.990 176.000 -0.060 0.000 0.984 215 Q CA 0.384 56.065 55.803 -0.202 0.000 0.911 215 Q CB 0.751 29.341 28.738 -0.247 0.000 1.217 215 Q HN 0.241 nan 8.270 nan 0.000 0.501 216 D N -1.546 118.861 120.400 0.011 0.000 2.556 216 D HA 0.049 4.689 4.640 -0.000 0.000 0.237 216 D C -0.110 176.299 176.300 0.182 0.000 1.296 216 D CA -0.206 53.833 54.000 0.065 0.000 0.807 216 D CB -0.425 40.405 40.800 0.049 0.000 1.084 216 D HN 0.437 nan 8.370 nan 0.000 0.510 217 F N 0.858 120.796 119.950 -0.021 0.000 2.775 217 F HA 0.446 4.973 4.527 -0.000 0.000 0.313 217 F C -0.644 175.162 175.800 0.011 0.000 1.121 217 F CA -0.496 57.503 58.000 -0.002 0.000 1.206 217 F CB 0.585 39.586 39.000 0.002 0.000 1.052 217 F HN -0.231 nan 8.300 nan 0.000 0.524 218 I N 0.587 121.143 120.570 -0.024 0.000 2.418 218 I HA 0.387 4.557 4.170 -0.000 0.000 0.287 218 I C -0.312 175.774 176.117 -0.052 0.000 1.008 218 I CA -0.483 60.780 61.300 -0.061 0.000 1.104 218 I CB 2.046 40.060 38.000 0.025 0.000 1.264 218 I HN -0.154 nan 8.210 nan 0.000 0.438 219 T N 3.298 117.805 114.554 -0.078 0.000 2.982 219 T HA 0.554 4.904 4.350 -0.000 0.000 0.321 219 T C 0.416 175.107 174.700 -0.015 0.000 1.229 219 T CA 0.403 62.483 62.100 -0.034 0.000 1.044 219 T CB 1.539 70.385 68.868 -0.037 0.000 1.184 219 T HN 1.005 nan 8.240 nan 0.000 0.477 220 G N 2.597 111.414 108.800 0.029 0.000 2.179 220 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.260 220 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.260 220 G C -0.102 174.852 174.900 0.091 0.000 0.977 220 G CA 0.315 45.461 45.100 0.076 0.000 0.641 220 G HN 0.704 nan 8.290 nan 0.000 0.533 221 E N 0.565 120.800 120.200 0.059 0.000 2.283 221 E HA 0.603 4.953 4.350 -0.000 0.000 0.271 221 E C -0.128 176.525 176.600 0.089 0.000 1.031 221 E CA -0.092 56.345 56.400 0.063 0.000 0.868 221 E CB 1.224 30.946 29.700 0.036 0.000 1.094 221 E HN 0.116 nan 8.360 nan 0.000 0.401 222 T N 2.226 116.841 114.554 0.103 0.000 2.786 222 T HA 0.535 4.885 4.350 -0.000 0.000 0.283 222 T C 0.251 175.011 174.700 0.099 0.000 0.992 222 T CA -0.465 61.715 62.100 0.134 0.000 0.954 222 T CB 0.363 69.375 68.868 0.240 0.000 0.934 222 T HN 0.199 nan 8.240 nan 0.000 0.440 223 I N 3.942 124.571 120.570 0.098 0.000 2.354 223 I HA 0.431 4.600 4.170 -0.000 0.000 0.292 223 I C -0.118 176.048 176.117 0.081 0.000 0.989 223 I CA -0.873 60.468 61.300 0.069 0.000 1.188 223 I CB 1.564 39.602 38.000 0.064 0.000 1.342 223 I HN 0.465 nan 8.210 nan 0.000 0.457 224 I N 6.871 127.474 120.570 0.056 0.000 2.352 224 I HA 0.167 4.336 4.170 -0.000 0.000 0.290 224 I C -0.303 175.844 176.117 0.049 0.000 1.036 224 I CA -0.328 61.016 61.300 0.073 0.000 1.336 224 I CB 1.143 39.168 38.000 0.042 0.000 1.407 224 I HN 0.245 nan 8.210 nan 0.000 0.497 225 V N 6.159 126.110 119.914 0.062 0.000 2.266 225 V HA 0.217 4.337 4.120 -0.000 0.000 0.266 225 V C -0.238 175.885 176.094 0.049 0.000 1.036 225 V CA -0.336 61.987 62.300 0.039 0.000 0.828 225 V CB 0.650 32.493 31.823 0.032 0.000 1.081 225 V HN 0.871 nan 8.190 nan 0.000 0.449 226 D N 2.008 122.435 120.400 0.045 0.000 2.651 226 D HA 0.168 4.808 4.640 -0.000 0.000 0.280 226 D C 1.199 177.527 176.300 0.046 0.000 1.496 226 D CA 0.292 54.330 54.000 0.062 0.000 0.792 226 D CB 0.544 41.395 40.800 0.084 0.000 1.144 226 D HN 0.636 nan 8.370 nan 0.000 0.470 227 G N 0.348 109.159 108.800 0.018 0.000 2.187 227 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.261 227 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.261 227 G C 1.272 176.183 174.900 0.018 0.000 1.000 227 G CA 0.811 45.916 45.100 0.008 0.000 0.718 227 G HN 1.506 nan 8.290 nan 0.000 0.519 228 G N -1.853 106.958 108.800 0.018 0.000 2.176 228 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.253 228 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.253 228 G C 1.072 175.984 174.900 0.021 0.000 0.979 228 G CA 1.375 46.482 45.100 0.011 0.000 0.641 228 G HN 1.323 nan 8.290 nan 0.000 0.530 229 M N 2.127 121.753 119.600 0.043 0.000 2.108 229 M HA -0.037 4.442 4.480 -0.000 0.000 0.261 229 M C 2.711 179.014 176.300 0.005 0.000 1.066 229 M CA 2.956 58.285 55.300 0.048 0.000 1.107 229 M CB -0.388 32.261 32.600 0.083 0.000 1.356 229 M HN 0.851 nan 8.290 nan 0.000 0.406 230 S N -1.215 114.492 115.700 0.012 0.000 2.453 230 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 230 S C 1.738 176.320 174.600 -0.030 0.000 1.005 230 S CA 0.618 58.816 58.200 -0.003 0.000 0.949 230 S CB -0.421 62.798 63.200 0.031 0.000 0.774 230 S HN 0.387 nan 8.310 nan 0.000 0.510 231 K N 0.860 121.242 120.400 -0.030 0.000 2.426 231 K HA 0.230 4.550 4.320 -0.000 0.000 0.193 231 K C 0.638 177.207 176.600 -0.051 0.000 1.028 231 K CA 0.107 56.369 56.287 -0.042 0.000 1.047 231 K CB -0.215 32.262 32.500 -0.039 0.000 0.821 231 K HN 0.305 nan 8.250 nan 0.000 0.513 232 R N 1.887 122.354 120.500 -0.055 0.000 2.242 232 R HA 0.136 4.475 4.340 -0.000 0.000 0.334 232 R C -0.198 176.035 176.300 -0.111 0.000 1.071 232 R CA 0.026 56.084 56.100 -0.070 0.000 0.922 232 R CB -0.155 30.120 30.300 -0.042 0.000 1.023 232 R HN 0.027 nan 8.270 nan 0.000 0.458 233 M N 6.113 125.667 119.600 -0.078 0.000 2.188 233 M HA 0.272 4.752 4.480 -0.000 0.000 0.354 233 M C -1.067 175.197 176.300 -0.060 0.000 1.342 233 M CA 0.363 55.637 55.300 -0.043 0.000 1.117 233 M CB 0.376 33.001 32.600 0.040 0.000 1.670 233 M HN 0.602 nan 8.290 nan 0.000 0.466 234 I N 5.828 126.301 120.570 -0.162 0.000 2.447 234 I HA 0.343 4.512 4.170 -0.000 0.000 0.287 234 I C -1.571 174.416 176.117 -0.216 0.000 1.023 234 I CA -0.609 60.546 61.300 -0.242 0.000 1.083 234 I CB 1.478 39.097 38.000 -0.635 0.000 1.245 234 I HN 0.639 nan 8.210 nan 0.000 0.434 235 Y N 3.366 123.652 120.300 -0.024 0.000 2.462 235 Y HA 0.328 4.877 4.550 -0.000 0.000 0.346 235 Y C 0.278 176.206 175.900 0.047 0.000 0.976 235 Y CA -0.818 57.292 58.100 0.016 0.000 1.044 235 Y CB 1.484 39.958 38.460 0.024 0.000 1.230 235 Y HN 0.515 nan 8.280 nan 0.000 0.455 236 H N 1.524 120.668 119.070 0.123 0.000 3.094 236 H HA 0.313 4.869 4.556 -0.000 0.000 0.320 236 H C 1.131 176.478 175.328 0.031 0.000 1.000 236 H CA 1.459 57.566 56.048 0.098 0.000 1.413 236 H CB 0.299 30.145 29.762 0.141 0.000 1.405 236 H HN 0.861 nan 8.280 nan 0.000 0.586 237 G N 3.823 112.092 108.800 -0.885 0.000 2.199 237 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 237 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 237 G C -0.339 174.274 174.900 -0.480 0.000 0.982 237 G CA 0.233 44.855 45.100 -0.796 0.000 0.632 237 G HN 0.720 nan 8.290 nan 0.000 0.529 238 D N -0.859 119.368 120.400 -0.289 0.000 2.248 238 D HA 0.464 5.104 4.640 -0.000 0.000 0.246 238 D C 0.505 176.842 176.300 0.061 0.000 1.027 238 D CA -0.450 53.491 54.000 -0.098 0.000 0.853 238 D CB 0.471 41.337 40.800 0.110 0.000 1.243 238 D HN 0.300 nan 8.370 nan 0.000 0.462 239 W N 2.065 123.344 121.300 -0.035 0.000 6.351 239 W HA -0.322 4.337 4.660 -0.000 0.000 0.403 239 W C 0.562 177.104 176.519 0.039 0.000 1.540 239 W CA 0.628 57.993 57.345 0.035 0.000 1.055 239 W CB -2.053 27.464 29.460 0.095 0.000 2.721 239 W HN 0.720 nan 8.180 nan 0.000 1.542 240 N N -5.300 113.425 118.700 0.042 0.000 2.984 240 N HA -0.236 4.504 4.740 -0.000 0.000 0.227 240 N C -0.279 175.127 175.510 -0.174 0.000 0.903 240 N CA 1.183 54.234 53.050 0.001 0.000 0.995 240 N CB -1.228 37.264 38.487 0.008 0.000 1.065 240 N HN 0.423 nan 8.380 nan 0.000 0.585 241 W N 0.535 121.676 121.300 -0.267 0.000 2.469 241 W HA 0.680 5.340 4.660 -0.000 0.000 0.320 241 W C -0.434 175.751 176.519 -0.555 0.000 1.086 241 W CA -0.344 56.891 57.345 -0.183 0.000 1.211 241 W CB 0.620 30.058 29.460 -0.037 0.000 1.298 241 W HN -0.135 nan 8.180 nan 0.000 0.525 242 F N 2.662 122.851 119.950 0.397 0.000 2.574 242 F HA 0.240 4.767 4.527 -0.000 0.000 0.313 242 F C -0.796 175.303 175.800 0.499 0.000 1.130 242 F CA -1.327 56.910 58.000 0.395 0.000 0.936 242 F CB 1.110 40.240 39.000 0.217 0.000 1.219 242 F HN 0.150 nan 8.300 nan 0.000 0.445 243 Y N 4.025 124.735 120.300 0.684 0.000 2.313 243 Y HA 0.466 5.016 4.550 -0.000 0.000 0.332 243 Y C -0.515 175.486 175.900 0.169 0.000 1.071 243 Y CA -0.588 57.678 58.100 0.277 0.000 1.169 243 Y CB 0.786 39.288 38.460 0.071 0.000 1.192 243 Y HN 0.397 nan 8.280 nan 0.000 0.487 244 K N 8.110 128.320 120.400 -0.315 0.000 2.394 244 K HA 0.373 4.693 4.320 -0.000 0.000 0.260 244 K C -1.064 175.314 176.600 -0.370 0.000 0.967 244 K CA -0.608 55.555 56.287 -0.206 0.000 0.855 244 K CB 1.627 34.074 32.500 -0.089 0.000 1.101 244 K HN 0.688 nan 8.250 nan 0.000 0.433 245 I N 4.403 124.877 120.570 -0.160 0.000 2.436 245 I HA -0.062 4.107 4.170 -0.000 0.000 0.289 245 I C 0.734 176.812 176.117 -0.065 0.000 1.083 245 I CA -0.186 61.067 61.300 -0.079 0.000 1.372 245 I CB 0.175 38.200 38.000 0.042 0.000 1.408 245 I HN 0.618 nan 8.210 nan 0.000 0.516 246 D N 0.000 120.357 120.400 -0.071 0.000 6.856 246 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 246 D CA 0.000 53.971 54.000 -0.047 0.000 0.868 246 D CB 0.000 40.769 40.800 -0.053 0.000 0.688 246 D HN 0.000 nan 8.370 nan 0.000 0.683