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 3lwj_1_A DATA FIRST_RESID 8 DATA SEQUENCE QNKERRQKIL TCSLDLFIEK GYYNTSIRDI IALSEVGTGT FYNYFVDKED DATA SEQUENCE ILKNLLEDFA KQIISSISEY YLVEKDLYER FIETKRLTXE VFAQNETLSE DATA SEQUENCE IYSRVAGSSA PIDQCLKQFE DRLLEFYSRN IEYGIKKGVF KNVPVSPIAH DATA SEQUENCE SILAIEKFSL YKWVVLKAIT KEEXIEXVLS FHKTLAVGLL VVN 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.028 176.000 0.046 0.000 1.003 8 Q CA 0.000 55.818 55.803 0.024 0.000 1.022 8 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 9 N N 1.625 120.369 118.700 0.074 0.000 2.149 9 N HA -0.060 4.679 4.740 -0.001 0.000 0.188 9 N C 2.121 177.679 175.510 0.080 0.000 1.019 9 N CA 2.908 56.049 53.050 0.152 0.000 0.857 9 N CB -0.159 38.412 38.487 0.140 0.000 0.997 9 N HN 0.779 nan 8.380 nan 0.000 0.426 10 K N 1.222 121.642 120.400 0.034 0.000 2.002 10 K HA -0.125 4.194 4.320 -0.001 0.000 0.209 10 K C 2.013 178.593 176.600 -0.034 0.000 1.048 10 K CA 1.793 58.081 56.287 0.001 0.000 0.930 10 K CB -1.098 31.405 32.500 0.005 0.000 0.714 10 K HN 0.349 nan 8.250 nan 0.000 0.438 11 E N -0.278 119.905 120.200 -0.028 0.000 2.049 11 E HA -0.178 4.171 4.350 -0.001 0.000 0.198 11 E C 2.532 179.084 176.600 -0.080 0.000 1.007 11 E CA 1.648 58.024 56.400 -0.041 0.000 0.809 11 E CB -0.069 29.616 29.700 -0.024 0.000 0.749 11 E HN 0.489 nan 8.360 nan 0.000 0.450 12 R N 0.063 120.498 120.500 -0.108 0.000 2.073 12 R HA -0.124 4.215 4.340 -0.001 0.000 0.234 12 R C 2.528 178.602 176.300 -0.375 0.000 1.134 12 R CA 1.449 57.426 56.100 -0.204 0.000 0.952 12 R CB -0.286 29.892 30.300 -0.204 0.000 0.850 12 R HN 0.060 nan 8.270 nan 0.000 0.433 13 R N 0.780 120.975 120.500 -0.510 0.000 2.096 13 R HA -0.252 4.087 4.340 -0.001 0.000 0.240 13 R C 2.322 178.541 176.300 -0.134 0.000 1.139 13 R CA 2.009 57.846 56.100 -0.438 0.000 0.952 13 R CB -0.136 30.016 30.300 -0.247 0.000 0.854 13 R HN 0.068 nan 8.270 nan 0.000 0.436 14 Q N 0.826 120.564 119.800 -0.102 0.000 2.084 14 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 14 Q C 1.841 177.796 176.000 -0.075 0.000 0.978 14 Q CA 1.964 57.729 55.803 -0.064 0.000 0.844 14 Q CB -0.089 28.618 28.738 -0.051 0.000 0.898 14 Q HN 0.268 nan 8.270 nan 0.000 0.426 15 K N -0.368 119.980 120.400 -0.086 0.000 2.057 15 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 15 K C 1.954 178.509 176.600 -0.075 0.000 1.049 15 K CA 1.473 57.715 56.287 -0.075 0.000 0.931 15 K CB -0.198 32.263 32.500 -0.066 0.000 0.714 15 K HN 0.293 nan 8.250 nan 0.000 0.440 16 I N 1.165 121.697 120.570 -0.062 0.000 2.226 16 I HA -0.297 3.872 4.170 -0.001 0.000 0.245 16 I C 2.139 178.191 176.117 -0.109 0.000 1.100 16 I CA 1.009 62.299 61.300 -0.016 0.000 1.374 16 I CB -0.198 37.880 38.000 0.131 0.000 1.057 16 I HN 0.150 nan 8.210 nan 0.000 0.413 17 L N -0.016 121.138 121.223 -0.114 0.000 2.046 17 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 17 L C 2.660 179.418 176.870 -0.186 0.000 1.077 17 L CA 1.602 56.339 54.840 -0.172 0.000 0.747 17 L CB -1.123 40.875 42.059 -0.102 0.000 0.896 17 L HN 0.276 nan 8.230 nan 0.000 0.432 18 T N -1.075 113.395 114.554 -0.141 0.000 2.708 18 T HA -0.186 4.163 4.350 -0.001 0.000 0.266 18 T C 2.056 176.653 174.700 -0.171 0.000 1.037 18 T CA 1.537 63.554 62.100 -0.138 0.000 1.146 18 T CB -0.552 68.257 68.868 -0.098 0.000 0.865 18 T HN 0.364 nan 8.240 nan 0.000 0.435 19 C N 1.592 120.793 119.300 -0.165 0.000 2.413 19 C HA -0.056 4.403 4.460 -0.001 0.000 0.277 19 C C 3.264 178.077 174.990 -0.295 0.000 1.265 19 C CA 0.789 59.697 59.018 -0.183 0.000 1.752 19 C CB -1.326 26.329 27.740 -0.140 0.000 1.998 19 C HN 0.535 nan 8.230 nan 0.000 0.489 20 S N 0.683 116.144 115.700 -0.400 0.000 2.355 20 S HA -0.125 4.344 4.470 -0.001 0.000 0.222 20 S C 1.756 175.720 174.600 -1.060 0.000 1.031 20 S CA 1.025 58.762 58.200 -0.772 0.000 0.993 20 S CB -0.442 62.318 63.200 -0.733 0.000 0.859 20 S HN 0.444 nan 8.310 nan 0.000 0.453 21 L N 2.525 123.393 121.223 -0.592 0.000 1.989 21 L HA -0.158 4.181 4.340 -0.001 0.000 0.211 21 L C 1.711 178.448 176.870 -0.221 0.000 1.071 21 L CA 1.903 56.549 54.840 -0.323 0.000 0.749 21 L CB -1.116 40.833 42.059 -0.184 0.000 0.890 21 L HN 0.168 nan 8.230 nan 0.000 0.431 22 D N -0.844 119.431 120.400 -0.208 0.000 2.123 22 D HA -0.204 4.435 4.640 -0.001 0.000 0.196 22 D C 2.389 178.623 176.300 -0.111 0.000 0.992 22 D CA 1.338 55.260 54.000 -0.130 0.000 0.833 22 D CB -0.251 40.478 40.800 -0.117 0.000 0.954 22 D HN 0.317 nan 8.370 nan 0.000 0.455 23 L N -0.155 120.961 121.223 -0.178 0.000 2.093 23 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 23 L C 2.342 179.236 176.870 0.040 0.000 1.085 23 L CA 0.565 55.340 54.840 -0.109 0.000 0.755 23 L CB -0.259 41.699 42.059 -0.169 0.000 0.904 23 L HN -0.047 nan 8.230 nan 0.000 0.435 24 F N -0.246 119.659 119.950 -0.075 0.000 2.102 24 F HA -0.245 4.280 4.527 -0.003 0.000 0.298 24 F C 2.491 178.274 175.800 -0.028 0.000 1.105 24 F CA 0.828 58.800 58.000 -0.047 0.000 1.239 24 F CB -0.881 38.119 39.000 0.001 0.000 0.991 24 F HN -0.044 nan 8.300 nan 0.000 0.474 25 I N 0.145 120.803 120.570 0.147 0.000 2.208 25 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 25 I C 2.415 178.550 176.117 0.031 0.000 1.097 25 I CA 1.553 62.887 61.300 0.056 0.000 1.363 25 I CB -1.178 36.826 38.000 0.006 0.000 1.051 25 I HN 0.291 nan 8.210 nan 0.000 0.413 26 E N 1.037 121.249 120.200 0.020 0.000 2.076 26 E HA -0.155 4.194 4.350 -0.001 0.000 0.190 26 E C 1.835 178.444 176.600 0.014 0.000 0.979 26 E CA 0.904 57.306 56.400 0.003 0.000 0.807 26 E CB 0.247 29.938 29.700 -0.015 0.000 0.761 26 E HN 0.430 nan 8.360 nan 0.000 0.454 27 K N -0.672 119.747 120.400 0.031 0.000 2.367 27 K HA 0.231 4.550 4.320 -0.001 0.000 0.195 27 K C 0.079 176.708 176.600 0.049 0.000 1.060 27 K CA 0.412 56.717 56.287 0.031 0.000 1.022 27 K CB 1.570 34.083 32.500 0.022 0.000 0.894 27 K HN 0.202 nan 8.250 nan 0.000 0.540 28 G N 1.288 110.130 108.800 0.070 0.000 2.895 28 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.686 28 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.686 28 G C -0.103 174.824 174.900 0.045 0.000 1.108 28 G CA -0.378 44.769 45.100 0.077 0.000 0.761 28 G HN 0.198 nan 8.290 nan 0.000 0.611 29 Y N 1.970 122.155 120.300 -0.192 0.000 2.139 29 Y HA -0.235 4.315 4.550 -0.001 0.000 0.282 29 Y C 2.632 178.243 175.900 -0.481 0.000 1.179 29 Y CA 3.077 60.830 58.100 -0.579 0.000 1.161 29 Y CB -0.197 37.727 38.460 -0.893 0.000 0.970 29 Y HN 0.668 nan 8.280 nan 0.000 0.511 30 Y N -0.057 120.238 120.300 -0.009 0.000 2.337 30 Y HA -0.140 4.409 4.550 -0.003 0.000 0.293 30 Y C 2.210 178.070 175.900 -0.067 0.000 1.123 30 Y CA 1.340 59.422 58.100 -0.030 0.000 1.201 30 Y CB -0.556 37.935 38.460 0.052 0.000 1.011 30 Y HN 0.193 nan 8.280 nan 0.000 0.545 31 N N -0.538 118.218 118.700 0.093 0.000 2.459 31 N HA -0.054 4.685 4.740 -0.001 0.000 0.181 31 N C 0.170 175.679 175.510 -0.001 0.000 1.046 31 N CA 0.755 53.831 53.050 0.044 0.000 0.904 31 N CB -0.398 38.116 38.487 0.046 0.000 0.964 31 N HN 0.154 nan 8.380 nan 0.000 0.444 32 T N 1.173 115.705 114.554 -0.036 0.000 2.794 32 T HA 0.240 4.589 4.350 -0.001 0.000 0.296 32 T C 0.702 175.362 174.700 -0.067 0.000 0.949 32 T CA -0.496 61.588 62.100 -0.026 0.000 1.101 32 T CB 1.046 69.965 68.868 0.084 0.000 0.905 32 T HN 0.148 nan 8.240 nan 0.000 0.516 33 S N 3.378 119.043 115.700 -0.059 0.000 2.690 33 S HA 0.447 4.916 4.470 -0.001 0.000 0.291 33 S C 1.445 175.980 174.600 -0.108 0.000 1.138 33 S CA -1.020 57.138 58.200 -0.070 0.000 1.013 33 S CB 0.708 63.875 63.200 -0.055 0.000 1.053 33 S HN 0.399 nan 8.310 nan 0.000 0.539 34 I N 1.462 121.960 120.570 -0.120 0.000 2.264 34 I HA -0.200 3.969 4.170 -0.001 0.000 0.248 34 I C 3.320 179.237 176.117 -0.334 0.000 1.111 34 I CA 2.010 63.161 61.300 -0.248 0.000 1.382 34 I CB -2.268 35.605 38.000 -0.212 0.000 1.060 34 I HN 0.945 nan 8.210 nan 0.000 0.418 35 R N 0.984 121.364 120.500 -0.200 0.000 2.094 35 R HA -0.222 4.117 4.340 -0.001 0.000 0.239 35 R C 1.855 178.056 176.300 -0.164 0.000 1.137 35 R CA 2.165 58.165 56.100 -0.167 0.000 0.943 35 R CB -1.676 28.569 30.300 -0.092 0.000 0.850 35 R HN 0.435 nan 8.270 nan 0.000 0.433 36 D N 0.537 120.855 120.400 -0.136 0.000 2.104 36 D HA -0.094 4.545 4.640 -0.001 0.000 0.194 36 D C 2.012 178.222 176.300 -0.149 0.000 0.994 36 D CA 1.608 55.538 54.000 -0.118 0.000 0.830 36 D CB -0.283 40.461 40.800 -0.093 0.000 0.959 36 D HN 0.546 nan 8.370 nan 0.000 0.452 37 I N 1.359 121.813 120.570 -0.194 0.000 2.202 37 I HA -0.209 3.960 4.170 -0.001 0.000 0.242 37 I C 2.639 178.625 176.117 -0.218 0.000 1.091 37 I CA 0.747 61.921 61.300 -0.210 0.000 1.368 37 I CB -0.409 37.459 38.000 -0.221 0.000 1.058 37 I HN 0.022 nan 8.210 nan 0.000 0.410 38 I N -0.027 120.333 120.570 -0.350 0.000 2.163 38 I HA -0.226 3.943 4.170 -0.001 0.000 0.243 38 I C 2.740 178.767 176.117 -0.150 0.000 1.085 38 I CA 1.743 62.859 61.300 -0.308 0.000 1.347 38 I CB -0.792 36.944 38.000 -0.440 0.000 1.044 38 I HN 0.066 nan 8.210 nan 0.000 0.408 39 A N 1.433 124.170 122.820 -0.137 0.000 1.883 39 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 39 A C 2.313 179.853 177.584 -0.074 0.000 1.186 39 A CA 2.166 54.150 52.037 -0.088 0.000 0.624 39 A CB -1.038 17.915 19.000 -0.079 0.000 0.822 39 A HN 0.539 nan 8.150 nan 0.000 0.444 40 L N -0.886 120.285 121.223 -0.086 0.000 2.217 40 L HA 0.015 4.354 4.340 -0.001 0.000 0.211 40 L C 2.561 179.391 176.870 -0.066 0.000 1.107 40 L CA 2.003 56.797 54.840 -0.076 0.000 0.783 40 L CB -0.318 41.687 42.059 -0.091 0.000 0.919 40 L HN 0.314 nan 8.230 nan 0.000 0.442 41 S N -0.817 114.845 115.700 -0.064 0.000 2.414 41 S HA -0.118 4.351 4.470 -0.001 0.000 0.227 41 S C 1.046 175.633 174.600 -0.020 0.000 1.022 41 S CA 0.965 59.143 58.200 -0.036 0.000 0.958 41 S CB -0.109 63.092 63.200 0.001 0.000 0.797 41 S HN 0.602 nan 8.310 nan 0.000 0.493 42 E N -1.074 119.113 120.200 -0.022 0.000 3.370 42 E HA -0.179 4.170 4.350 -0.001 0.000 0.291 42 E C 0.781 177.389 176.600 0.014 0.000 0.916 42 E CA 0.632 57.026 56.400 -0.010 0.000 0.981 42 E CB -2.062 27.631 29.700 -0.013 0.000 1.498 42 E HN 0.586 nan 8.360 nan 0.000 0.452 43 V N -2.872 117.064 119.914 0.037 0.000 3.217 43 V HA 0.308 4.427 4.120 -0.001 0.000 0.264 43 V C 1.017 177.165 176.094 0.090 0.000 1.135 43 V CA 1.010 63.352 62.300 0.070 0.000 1.142 43 V CB -0.119 31.764 31.823 0.100 0.000 0.754 43 V HN 0.661 nan 8.190 nan 0.000 0.484 44 G N 0.364 109.206 108.800 0.069 0.000 2.719 44 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.686 44 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.686 44 G C 0.275 175.239 174.900 0.106 0.000 1.201 44 G CA 0.291 45.434 45.100 0.073 0.000 0.768 44 G HN 1.124 nan 8.290 nan 0.000 0.629 45 T N -0.867 113.742 114.554 0.092 0.000 2.708 45 T HA 0.051 4.400 4.350 -0.001 0.000 0.266 45 T C 2.668 177.550 174.700 0.303 0.000 1.037 45 T CA 2.272 64.451 62.100 0.133 0.000 1.146 45 T CB -0.649 68.307 68.868 0.147 0.000 0.865 45 T HN 1.974 nan 8.240 nan 0.000 0.435 46 G N 1.374 110.327 108.800 0.255 0.000 2.440 46 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.218 46 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.218 46 G C 1.745 176.786 174.900 0.236 0.000 1.154 46 G CA 1.474 46.727 45.100 0.255 0.000 0.767 46 G HN 0.560 nan 8.290 nan 0.000 0.552 47 T N 0.736 115.409 114.554 0.198 0.000 2.777 47 T HA -0.084 4.266 4.350 -0.001 0.000 0.266 47 T C 1.931 176.797 174.700 0.275 0.000 1.040 47 T CA 0.948 63.163 62.100 0.191 0.000 1.141 47 T CB -0.329 68.660 68.868 0.201 0.000 0.868 47 T HN 0.241 nan 8.240 nan 0.000 0.444 48 F N 1.383 121.410 119.950 0.129 0.000 2.087 48 F HA -0.266 4.261 4.527 0.001 0.000 0.299 48 F C 1.808 177.643 175.800 0.058 0.000 1.100 48 F CA 1.401 59.450 58.000 0.082 0.000 1.226 48 F CB -0.489 38.437 39.000 -0.123 0.000 0.983 48 F HN 0.155 nan 8.300 nan 0.000 0.479 49 Y N 0.441 120.882 120.300 0.235 0.000 2.571 49 Y HA -0.096 4.452 4.550 -0.003 0.000 0.294 49 Y C 2.087 177.928 175.900 -0.099 0.000 1.141 49 Y CA 0.879 59.030 58.100 0.084 0.000 1.308 49 Y CB -0.976 37.576 38.460 0.154 0.000 1.002 49 Y HN 0.131 nan 8.280 nan 0.000 0.551 50 N N -1.016 117.647 118.700 -0.062 0.000 2.381 50 N HA -0.161 4.578 4.740 -0.001 0.000 0.182 50 N C 0.963 176.114 175.510 -0.598 0.000 1.025 50 N CA 1.380 54.225 53.050 -0.341 0.000 0.888 50 N CB -0.283 37.907 38.487 -0.495 0.000 0.965 50 N HN 0.438 nan 8.380 nan 0.000 0.438 51 Y N -1.461 118.563 120.300 -0.461 0.000 2.539 51 Y HA 0.291 4.840 4.550 -0.002 0.000 0.284 51 Y C 0.068 175.300 175.900 -1.114 0.000 1.134 51 Y CA -0.053 57.495 58.100 -0.921 0.000 1.251 51 Y CB 0.341 37.992 38.460 -1.348 0.000 1.260 51 Y HN -0.207 nan 8.280 nan 0.000 0.528 52 F N -2.082 117.698 119.950 -0.282 0.000 2.578 52 F HA 0.445 4.971 4.527 -0.001 0.000 0.311 52 F C 0.283 176.035 175.800 -0.080 0.000 1.094 52 F CA -1.282 56.545 58.000 -0.288 0.000 0.923 52 F CB 1.515 40.194 39.000 -0.536 0.000 1.230 52 F HN -0.426 nan 8.300 nan 0.000 0.450 53 V N 0.598 120.705 119.914 0.320 0.000 2.992 53 V HA 0.117 4.236 4.120 -0.001 0.000 0.250 53 V C -0.326 176.046 176.094 0.464 0.000 1.090 53 V CA 1.611 64.169 62.300 0.430 0.000 1.101 53 V CB -0.115 31.869 31.823 0.268 0.000 0.743 53 V HN 0.960 nan 8.190 nan 0.000 0.468 54 D N -3.120 117.497 120.400 0.361 0.000 2.851 54 D HA 0.136 4.775 4.640 -0.001 0.000 0.339 54 D C 0.504 176.938 176.300 0.223 0.000 1.347 54 D CA -0.570 53.606 54.000 0.293 0.000 0.888 54 D CB 0.499 41.430 40.800 0.217 0.000 1.431 54 D HN -0.203 nan 8.370 nan 0.000 0.509 55 K N -0.776 119.712 120.400 0.146 0.000 2.097 55 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 55 K C 1.311 178.008 176.600 0.162 0.000 1.049 55 K CA 1.486 57.838 56.287 0.108 0.000 0.933 55 K CB -0.069 32.379 32.500 -0.086 0.000 0.717 55 K HN 0.332 nan 8.250 nan 0.000 0.442 56 E N 0.843 121.145 120.200 0.170 0.000 2.150 56 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 56 E C 1.525 178.201 176.600 0.127 0.000 0.985 56 E CA 1.006 57.505 56.400 0.164 0.000 0.814 56 E CB -0.139 29.647 29.700 0.144 0.000 0.752 56 E HN 0.186 nan 8.360 nan 0.000 0.466 57 D N -0.091 120.391 120.400 0.137 0.000 2.144 57 D HA -0.090 4.549 4.640 -0.001 0.000 0.199 57 D C 1.691 178.021 176.300 0.051 0.000 0.984 57 D CA 0.711 54.810 54.000 0.164 0.000 0.834 57 D CB 0.013 40.980 40.800 0.278 0.000 0.955 57 D HN 0.172 nan 8.370 nan 0.000 0.465 58 I N -0.127 120.354 120.570 -0.148 0.000 2.202 58 I HA -0.214 3.955 4.170 -0.001 0.000 0.242 58 I C 2.316 178.379 176.117 -0.090 0.000 1.091 58 I CA 0.374 61.419 61.300 -0.425 0.000 1.368 58 I CB -0.139 37.601 38.000 -0.433 0.000 1.058 58 I HN 0.069 nan 8.210 nan 0.000 0.410 59 L N 1.090 122.364 121.223 0.085 0.000 2.012 59 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 59 L C 2.411 179.296 176.870 0.025 0.000 1.073 59 L CA 1.955 56.848 54.840 0.089 0.000 0.748 59 L CB -0.623 41.476 42.059 0.066 0.000 0.891 59 L HN 0.077 nan 8.230 nan 0.000 0.431 60 K N -0.770 119.659 120.400 0.050 0.000 2.063 60 K HA -0.216 4.103 4.320 -0.001 0.000 0.208 60 K C 2.055 178.700 176.600 0.075 0.000 1.048 60 K CA 1.495 57.823 56.287 0.067 0.000 0.928 60 K CB -0.354 32.202 32.500 0.094 0.000 0.713 60 K HN 0.338 nan 8.250 nan 0.000 0.442 61 N N 1.252 120.004 118.700 0.086 0.000 2.142 61 N HA -0.099 4.640 4.740 -0.001 0.000 0.186 61 N C 1.697 177.240 175.510 0.056 0.000 1.023 61 N CA 1.057 54.176 53.050 0.114 0.000 0.852 61 N CB -0.158 38.463 38.487 0.224 0.000 0.998 61 N HN 0.079 nan 8.380 nan 0.000 0.424 62 L N 0.156 121.377 121.223 -0.002 0.000 2.042 62 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 62 L C 2.192 179.037 176.870 -0.041 0.000 1.076 62 L CA 0.945 55.758 54.840 -0.046 0.000 0.749 62 L CB -0.349 41.666 42.059 -0.073 0.000 0.893 62 L HN 0.191 nan 8.230 nan 0.000 0.432 63 L N -1.104 120.090 121.223 -0.048 0.000 2.179 63 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 63 L C 2.417 179.383 176.870 0.160 0.000 1.096 63 L CA 0.742 55.529 54.840 -0.089 0.000 0.779 63 L CB -0.396 41.504 42.059 -0.265 0.000 0.922 63 L HN 0.233 nan 8.230 nan 0.000 0.443 64 E N 0.357 120.640 120.200 0.139 0.000 2.058 64 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 64 E C 1.690 178.371 176.600 0.136 0.000 0.997 64 E CA 1.539 58.025 56.400 0.144 0.000 0.801 64 E CB -0.006 29.755 29.700 0.102 0.000 0.746 64 E HN 0.417 nan 8.360 nan 0.000 0.450 65 D N -0.069 120.403 120.400 0.120 0.000 2.144 65 D HA -0.155 4.484 4.640 -0.001 0.000 0.199 65 D C 1.561 177.977 176.300 0.194 0.000 0.984 65 D CA 0.682 54.748 54.000 0.111 0.000 0.834 65 D CB -0.233 40.610 40.800 0.071 0.000 0.955 65 D HN 0.064 nan 8.370 nan 0.000 0.465 66 F N 1.662 121.631 119.950 0.032 0.000 2.084 66 F HA -0.057 4.469 4.527 -0.001 0.000 0.296 66 F C 2.276 178.174 175.800 0.164 0.000 1.111 66 F CA 1.056 59.099 58.000 0.073 0.000 1.224 66 F CB -0.905 38.079 39.000 -0.028 0.000 0.991 66 F HN -0.056 nan 8.300 nan 0.000 0.471 67 A N -0.008 123.018 122.820 0.343 0.000 1.908 67 A HA -0.276 4.043 4.320 -0.001 0.000 0.218 67 A C 2.384 179.929 177.584 -0.065 0.000 1.181 67 A CA 2.043 54.120 52.037 0.067 0.000 0.627 67 A CB -0.903 18.121 19.000 0.041 0.000 0.818 67 A HN 0.437 nan 8.150 nan 0.000 0.445 68 K N -0.717 119.683 120.400 -0.000 0.000 2.057 68 K HA -0.215 4.104 4.320 -0.001 0.000 0.207 68 K C 2.332 178.893 176.600 -0.065 0.000 1.049 68 K CA 1.678 57.932 56.287 -0.054 0.000 0.931 68 K CB -0.184 32.312 32.500 -0.006 0.000 0.714 68 K HN 0.656 nan 8.250 nan 0.000 0.440 69 Q N 0.557 120.361 119.800 0.007 0.000 2.079 69 Q HA -0.131 4.208 4.340 -0.001 0.000 0.200 69 Q C 2.065 178.031 176.000 -0.057 0.000 0.974 69 Q CA 1.339 57.147 55.803 0.009 0.000 0.840 69 Q CB -0.020 28.780 28.738 0.103 0.000 0.898 69 Q HN 0.377 nan 8.270 nan 0.000 0.430 70 I N 0.520 121.030 120.570 -0.100 0.000 2.127 70 I HA -0.327 3.843 4.170 -0.001 0.000 0.241 70 I C 2.245 178.226 176.117 -0.226 0.000 1.075 70 I CA 1.217 62.409 61.300 -0.180 0.000 1.334 70 I CB -0.262 37.588 38.000 -0.251 0.000 1.040 70 I HN 0.264 nan 8.210 nan 0.000 0.405 71 I N 0.486 120.846 120.570 -0.350 0.000 2.315 71 I HA -0.253 3.916 4.170 -0.001 0.000 0.248 71 I C 2.717 178.565 176.117 -0.449 0.000 1.117 71 I CA 1.631 62.536 61.300 -0.659 0.000 1.404 71 I CB -0.346 37.126 38.000 -0.880 0.000 1.071 71 I HN 0.332 nan 8.210 nan 0.000 0.419 72 S N -0.753 114.790 115.700 -0.262 0.000 2.395 72 S HA -0.143 4.326 4.470 -0.001 0.000 0.225 72 S C 2.135 176.671 174.600 -0.108 0.000 1.027 72 S CA 1.108 59.211 58.200 -0.161 0.000 0.965 72 S CB -0.376 62.763 63.200 -0.103 0.000 0.812 72 S HN 0.374 nan 8.310 nan 0.000 0.482 73 S N 1.729 117.370 115.700 -0.099 0.000 2.359 73 S HA -0.030 4.439 4.470 -0.001 0.000 0.224 73 S C 1.801 176.372 174.600 -0.047 0.000 1.035 73 S CA 1.388 59.550 58.200 -0.063 0.000 1.018 73 S CB -0.686 62.471 63.200 -0.073 0.000 0.876 73 S HN 0.609 nan 8.310 nan 0.000 0.448 74 I N 0.952 121.468 120.570 -0.089 0.000 2.202 74 I HA -0.136 4.033 4.170 -0.001 0.000 0.242 74 I C 2.614 178.562 176.117 -0.282 0.000 1.091 74 I CA 1.289 62.527 61.300 -0.105 0.000 1.368 74 I CB -0.524 37.457 38.000 -0.032 0.000 1.058 74 I HN 0.288 nan 8.210 nan 0.000 0.410 75 S N 0.329 115.879 115.700 -0.251 0.000 2.383 75 S HA -0.215 4.254 4.470 -0.001 0.000 0.229 75 S C 1.847 176.427 174.600 -0.033 0.000 1.030 75 S CA 1.389 59.472 58.200 -0.194 0.000 1.002 75 S CB -0.333 62.809 63.200 -0.097 0.000 0.829 75 S HN 0.450 nan 8.310 nan 0.000 0.467 76 E N -0.048 120.149 120.200 -0.004 0.000 2.077 76 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 76 E C 1.853 178.537 176.600 0.139 0.000 0.989 76 E CA 1.203 57.637 56.400 0.056 0.000 0.800 76 E CB -0.240 29.484 29.700 0.041 0.000 0.746 76 E HN 0.592 nan 8.360 nan 0.000 0.452 77 Y N 0.180 120.499 120.300 0.031 0.000 2.224 77 Y HA -0.262 4.288 4.550 -0.001 0.000 0.289 77 Y C 1.679 177.707 175.900 0.214 0.000 1.146 77 Y CA 1.215 59.372 58.100 0.096 0.000 1.182 77 Y CB -0.328 38.184 38.460 0.087 0.000 0.983 77 Y HN 0.093 nan 8.280 nan 0.000 0.524 78 Y N 0.157 120.405 120.300 -0.086 0.000 2.384 78 Y HA -0.205 4.345 4.550 -0.001 0.000 0.289 78 Y C 2.299 178.115 175.900 -0.139 0.000 1.152 78 Y CA 0.816 58.815 58.100 -0.168 0.000 1.258 78 Y CB -0.979 37.442 38.460 -0.066 0.000 0.979 78 Y HN 0.203 nan 8.280 nan 0.000 0.549 79 L N -1.678 119.595 121.223 0.083 0.000 2.291 79 L HA -0.123 4.216 4.340 -0.001 0.000 0.214 79 L C 1.747 178.612 176.870 -0.009 0.000 1.120 79 L CA 0.503 55.363 54.840 0.032 0.000 0.799 79 L CB -0.316 41.769 42.059 0.043 0.000 0.925 79 L HN 0.035 nan 8.230 nan 0.000 0.446 80 V N -2.216 117.674 119.914 -0.041 0.000 2.854 80 V HA 0.065 4.184 4.120 -0.001 0.000 0.236 80 V C 0.643 176.662 176.094 -0.124 0.000 1.157 80 V CA 0.069 62.341 62.300 -0.047 0.000 1.187 80 V CB 0.206 32.042 31.823 0.020 0.000 0.949 80 V HN 0.141 nan 8.190 nan 0.000 0.488 81 E N 1.025 121.041 120.200 -0.307 0.000 2.146 81 E HA 0.272 4.621 4.350 -0.001 0.000 0.282 81 E C 0.562 176.981 176.600 -0.300 0.000 0.989 81 E CA -0.088 56.108 56.400 -0.340 0.000 0.799 81 E CB 1.100 30.436 29.700 -0.607 0.000 1.088 81 E HN 0.064 nan 8.360 nan 0.000 0.397 82 K N 2.930 123.225 120.400 -0.176 0.000 2.367 82 K HA 0.082 4.401 4.320 -0.001 0.000 0.195 82 K C -0.330 176.198 176.600 -0.121 0.000 1.060 82 K CA 0.015 56.213 56.287 -0.150 0.000 1.022 82 K CB 0.188 32.634 32.500 -0.089 0.000 0.894 82 K HN 0.580 nan 8.250 nan 0.000 0.540 83 D N 1.314 121.663 120.400 -0.085 0.000 2.401 83 D HA 0.007 4.646 4.640 -0.001 0.000 0.254 83 D C 1.169 177.443 176.300 -0.043 0.000 1.192 83 D CA 0.039 54.015 54.000 -0.039 0.000 0.885 83 D CB 0.651 41.463 40.800 0.020 0.000 1.147 83 D HN -0.082 nan 8.370 nan 0.000 0.478 84 L N 3.626 124.813 121.223 -0.060 0.000 2.217 84 L HA -0.093 4.246 4.340 -0.001 0.000 0.211 84 L C 1.687 178.600 176.870 0.072 0.000 1.107 84 L CA 0.475 55.266 54.840 -0.082 0.000 0.783 84 L CB -0.447 41.466 42.059 -0.244 0.000 0.919 84 L HN 0.639 nan 8.230 nan 0.000 0.442 85 Y N 1.380 121.692 120.300 0.020 0.000 2.220 85 Y HA -0.261 4.288 4.550 -0.001 0.000 0.291 85 Y C 2.562 178.582 175.900 0.200 0.000 1.129 85 Y CA 1.820 60.010 58.100 0.150 0.000 1.161 85 Y CB -0.009 38.500 38.460 0.082 0.000 0.997 85 Y HN 0.115 nan 8.280 nan 0.000 0.522 86 E N 0.373 120.621 120.200 0.080 0.000 2.085 86 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 86 E C 2.276 178.916 176.600 0.067 0.000 0.994 86 E CA 1.770 58.188 56.400 0.031 0.000 0.801 86 E CB -0.164 29.602 29.700 0.109 0.000 0.743 86 E HN 0.438 nan 8.360 nan 0.000 0.453 87 R N -0.882 119.679 120.500 0.102 0.000 2.091 87 R HA -0.150 4.189 4.340 -0.001 0.000 0.238 87 R C 2.311 178.732 176.300 0.201 0.000 1.136 87 R CA 1.396 57.620 56.100 0.207 0.000 0.959 87 R CB -0.586 29.736 30.300 0.036 0.000 0.856 87 R HN 0.241 nan 8.270 nan 0.000 0.437 88 F N 1.565 121.511 119.950 -0.006 0.000 2.095 88 F HA -0.239 4.287 4.527 -0.001 0.000 0.298 88 F C 1.990 177.682 175.800 -0.180 0.000 1.104 88 F CA 1.395 59.373 58.000 -0.036 0.000 1.232 88 F CB -0.069 38.956 39.000 0.042 0.000 0.987 88 F HN -0.126 nan 8.300 nan 0.000 0.475 89 I N 0.093 120.514 120.570 -0.248 0.000 2.162 89 I HA -0.172 3.997 4.170 -0.001 0.000 0.238 89 I C 2.373 178.339 176.117 -0.252 0.000 1.076 89 I CA 1.205 62.315 61.300 -0.318 0.000 1.353 89 I CB -1.605 36.231 38.000 -0.273 0.000 1.063 89 I HN 0.107 nan 8.210 nan 0.000 0.408 90 E N 0.829 120.952 120.200 -0.128 0.000 2.150 90 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 90 E C 2.203 178.691 176.600 -0.187 0.000 0.985 90 E CA 1.691 58.006 56.400 -0.141 0.000 0.814 90 E CB -0.374 29.258 29.700 -0.112 0.000 0.752 90 E HN 0.612 nan 8.360 nan 0.000 0.466 91 T N -0.488 114.012 114.554 -0.090 0.000 2.881 91 T HA -0.095 4.254 4.350 -0.001 0.000 0.270 91 T C 1.623 176.181 174.700 -0.237 0.000 1.068 91 T CA 0.770 62.814 62.100 -0.093 0.000 1.131 91 T CB 0.076 68.972 68.868 0.048 0.000 0.871 91 T HN -0.060 nan 8.240 nan 0.000 0.479 92 K N 1.400 121.587 120.400 -0.355 0.000 2.062 92 K HA 0.087 4.406 4.320 -0.001 0.000 0.205 92 K C 2.458 178.899 176.600 -0.266 0.000 1.051 92 K CA 1.196 57.238 56.287 -0.407 0.000 0.941 92 K CB -0.528 31.579 32.500 -0.655 0.000 0.719 92 K HN 0.475 nan 8.250 nan 0.000 0.440 93 R N 1.268 121.631 120.500 -0.228 0.000 2.083 93 R HA -0.060 4.279 4.340 -0.001 0.000 0.237 93 R C 2.416 178.600 176.300 -0.194 0.000 1.137 93 R CA 1.159 57.149 56.100 -0.182 0.000 0.951 93 R CB -0.466 29.737 30.300 -0.161 0.000 0.851 93 R HN 0.059 nan 8.270 nan 0.000 0.434 94 L N 0.639 121.730 121.223 -0.219 0.000 2.021 94 L HA -0.183 4.156 4.340 -0.001 0.000 0.215 94 L C 1.223 177.960 176.870 -0.221 0.000 1.074 94 L CA 1.549 56.264 54.840 -0.208 0.000 0.760 94 L CB -0.737 41.196 42.059 -0.210 0.000 0.889 94 L HN 0.363 nan 8.230 nan 0.000 0.433 98 V N 2.015 121.910 119.914 -0.032 0.000 2.343 98 V HA -0.206 3.913 4.120 -0.001 0.000 0.247 98 V C 2.209 178.516 176.094 0.355 0.000 1.051 98 V CA 1.943 64.296 62.300 0.088 0.000 1.036 98 V CB -0.674 31.139 31.823 -0.017 0.000 0.654 98 V HN 0.069 nan 8.190 nan 0.000 0.451 99 F N 1.213 121.332 119.950 0.282 0.000 2.065 99 F HA -0.231 4.296 4.527 -0.001 0.000 0.298 99 F C 2.526 178.560 175.800 0.390 0.000 1.112 99 F CA 1.328 59.589 58.000 0.435 0.000 1.212 99 F CB -1.606 37.617 39.000 0.372 0.000 0.975 99 F HN 0.147 nan 8.300 nan 0.000 0.476 100 A N -0.695 122.416 122.820 0.485 0.000 1.972 100 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 100 A C 2.118 179.886 177.584 0.307 0.000 1.169 100 A CA 1.544 53.842 52.037 0.436 0.000 0.635 100 A CB -0.838 18.270 19.000 0.181 0.000 0.810 100 A HN 0.485 nan 8.150 nan 0.000 0.446 101 Q N -0.235 119.701 119.800 0.226 0.000 2.297 101 Q HA 0.003 4.342 4.340 -0.001 0.000 0.204 101 Q C 0.054 176.127 176.000 0.122 0.000 0.962 101 Q CA 0.780 56.672 55.803 0.149 0.000 0.879 101 Q CB 0.062 28.869 28.738 0.114 0.000 0.947 101 Q HN 0.622 nan 8.270 nan 0.000 0.462 102 N N 0.672 119.466 118.700 0.157 0.000 2.914 102 N HA 0.024 4.763 4.740 -0.001 0.000 0.304 102 N C -0.089 175.432 175.510 0.019 0.000 1.727 102 N CA 0.027 53.076 53.050 -0.001 0.000 0.986 102 N CB 0.824 39.174 38.487 -0.228 0.000 1.297 102 N HN 0.261 nan 8.380 nan 0.000 0.490 103 E N 0.744 120.982 120.200 0.065 0.000 2.077 103 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 103 E C 1.748 178.318 176.600 -0.051 0.000 0.989 103 E CA 1.718 58.144 56.400 0.043 0.000 0.800 103 E CB 0.314 30.026 29.700 0.021 0.000 0.746 103 E HN 0.415 nan 8.360 nan 0.000 0.452 104 T N -0.387 114.127 114.554 -0.067 0.000 2.821 104 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 104 T C 1.902 176.555 174.700 -0.078 0.000 1.046 104 T CA 0.980 63.035 62.100 -0.075 0.000 1.139 104 T CB -0.307 68.520 68.868 -0.068 0.000 0.871 104 T HN 0.138 nan 8.240 nan 0.000 0.454 105 L N 1.667 122.804 121.223 -0.143 0.000 2.056 105 L HA 0.106 4.445 4.340 -0.001 0.000 0.207 105 L C 2.607 179.408 176.870 -0.116 0.000 1.078 105 L CA 1.550 56.263 54.840 -0.212 0.000 0.749 105 L CB -1.149 40.610 42.059 -0.500 0.000 0.901 105 L HN 0.247 nan 8.230 nan 0.000 0.433 106 S N -0.508 115.165 115.700 -0.046 0.000 2.370 106 S HA -0.249 4.220 4.470 -0.001 0.000 0.226 106 S C 1.873 176.527 174.600 0.089 0.000 1.033 106 S CA 1.547 59.837 58.200 0.149 0.000 1.011 106 S CB -0.306 63.021 63.200 0.212 0.000 0.852 106 S HN 0.565 nan 8.310 nan 0.000 0.457 107 E N 0.521 120.716 120.200 -0.008 0.000 2.031 107 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 107 E C 1.945 178.543 176.600 -0.003 0.000 0.994 107 E CA 1.121 57.498 56.400 -0.039 0.000 0.800 107 E CB -0.062 29.589 29.700 -0.083 0.000 0.752 107 E HN 0.293 nan 8.360 nan 0.000 0.447 108 I N 0.779 121.354 120.570 0.009 0.000 2.163 108 I HA -0.286 3.883 4.170 -0.001 0.000 0.243 108 I C 2.439 178.561 176.117 0.008 0.000 1.085 108 I CA 1.319 62.620 61.300 0.002 0.000 1.347 108 I CB -1.478 36.537 38.000 0.024 0.000 1.044 108 I HN 0.309 nan 8.210 nan 0.000 0.408 109 Y N 2.145 122.389 120.300 -0.093 0.000 2.151 109 Y HA -0.278 4.271 4.550 -0.002 0.000 0.284 109 Y C 2.651 178.534 175.900 -0.029 0.000 1.166 109 Y CA 1.906 59.960 58.100 -0.075 0.000 1.163 109 Y CB -0.534 37.906 38.460 -0.034 0.000 0.974 109 Y HN 0.100 nan 8.280 nan 0.000 0.511 110 S N -0.237 115.388 115.700 -0.124 0.000 2.527 110 S HA 0.061 4.530 4.470 -0.001 0.000 0.222 110 S C 1.764 176.344 174.600 -0.033 0.000 0.985 110 S CA 0.526 58.635 58.200 -0.152 0.000 0.921 110 S CB 0.002 63.208 63.200 0.011 0.000 0.772 110 S HN 0.478 nan 8.310 nan 0.000 0.529 111 R N 0.388 120.868 120.500 -0.035 0.000 2.195 111 R HA 0.124 4.463 4.340 -0.001 0.000 0.197 111 R C 1.943 178.223 176.300 -0.033 0.000 0.990 111 R CA 0.806 56.904 56.100 -0.003 0.000 1.048 111 R CB -0.019 30.284 30.300 0.005 0.000 0.997 111 R HN 0.407 nan 8.270 nan 0.000 0.502 112 V N -1.615 118.247 119.914 -0.086 0.000 3.608 112 V HA 0.381 4.500 4.120 -0.001 0.000 0.269 112 V C 0.827 176.874 176.094 -0.079 0.000 1.245 112 V CA -0.172 62.066 62.300 -0.103 0.000 1.138 112 V CB -0.158 31.487 31.823 -0.297 0.000 0.841 112 V HN 0.075 nan 8.190 nan 0.000 0.451 113 A N 1.099 123.862 122.820 -0.094 0.000 2.546 113 A HA 0.460 4.780 4.320 -0.001 0.000 0.243 113 A C 1.690 179.242 177.584 -0.054 0.000 1.063 113 A CA 0.828 52.817 52.037 -0.079 0.000 0.757 113 A CB -0.904 18.013 19.000 -0.138 0.000 0.991 113 A HN 2.044 nan 8.150 nan 0.000 0.503 114 G N 1.540 110.322 108.800 -0.029 0.000 2.162 114 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.260 114 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.260 114 G C 1.227 176.121 174.900 -0.010 0.000 0.976 114 G CA 1.360 46.447 45.100 -0.022 0.000 0.655 114 G HN 2.030 nan 8.290 nan 0.000 0.533 115 S N -0.935 114.774 115.700 0.015 0.000 2.377 115 S HA 0.443 4.913 4.470 -0.001 0.000 0.223 115 S C 1.112 175.716 174.600 0.007 0.000 1.030 115 S CA 1.590 59.812 58.200 0.035 0.000 0.970 115 S CB 0.009 63.318 63.200 0.182 0.000 0.830 115 S HN 2.251 nan 8.310 nan 0.000 0.473 116 S N -1.298 114.436 115.700 0.056 0.000 2.587 116 S HA 0.772 5.242 4.470 -0.001 0.000 0.269 116 S C 0.510 175.140 174.600 0.051 0.000 1.154 116 S CA -0.424 57.801 58.200 0.040 0.000 0.824 116 S CB 0.930 64.173 63.200 0.072 0.000 1.118 116 S HN 0.558 nan 8.310 nan 0.000 0.462 117 A N 0.698 123.542 122.820 0.040 0.000 1.930 117 A HA 0.230 4.549 4.320 -0.001 0.000 0.217 117 A C -0.769 176.846 177.584 0.052 0.000 1.175 117 A CA 1.629 53.689 52.037 0.040 0.000 0.627 117 A CB -2.013 17.006 19.000 0.032 0.000 0.815 117 A HN 0.667 nan 8.150 nan 0.000 0.443 118 P HA -0.081 nan 4.420 nan 0.000 0.217 118 P C 1.049 178.384 177.300 0.058 0.000 1.150 118 P CA 0.760 63.905 63.100 0.075 0.000 0.832 118 P CB -0.016 31.745 31.700 0.102 0.000 0.787 119 I N -0.417 120.181 120.570 0.047 0.000 2.333 119 I HA -0.154 4.015 4.170 -0.001 0.000 0.246 119 I C 1.816 177.922 176.117 -0.017 0.000 1.106 119 I CA 1.531 62.806 61.300 -0.043 0.000 1.411 119 I CB -1.026 36.893 38.000 -0.135 0.000 1.082 119 I HN -0.109 nan 8.210 nan 0.000 0.420 120 D N 0.013 120.424 120.400 0.017 0.000 2.149 120 D HA -0.236 4.403 4.640 -0.001 0.000 0.198 120 D C 2.088 178.419 176.300 0.051 0.000 0.990 120 D CA 1.057 55.077 54.000 0.033 0.000 0.839 120 D CB -0.100 40.718 40.800 0.030 0.000 0.948 120 D HN 0.286 nan 8.370 nan 0.000 0.460 121 Q N 0.524 120.353 119.800 0.049 0.000 2.124 121 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 121 Q C 2.137 178.177 176.000 0.067 0.000 0.977 121 Q CA 1.334 57.171 55.803 0.057 0.000 0.850 121 Q CB -0.572 28.198 28.738 0.054 0.000 0.901 121 Q HN 0.268 nan 8.270 nan 0.000 0.429 122 C N -0.386 118.948 119.300 0.057 0.000 2.432 122 C HA -0.056 4.403 4.460 -0.001 0.000 0.277 122 C C 2.537 177.590 174.990 0.105 0.000 1.249 122 C CA 0.610 59.666 59.018 0.064 0.000 1.725 122 C CB -1.218 26.536 27.740 0.023 0.000 2.028 122 C HN 0.533 nan 8.230 nan 0.000 0.477 123 L N 0.807 122.096 121.223 0.110 0.000 2.131 123 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 123 L C 2.670 179.682 176.870 0.237 0.000 1.092 123 L CA 1.478 56.448 54.840 0.217 0.000 0.759 123 L CB -0.659 41.524 42.059 0.207 0.000 0.903 123 L HN 0.424 nan 8.230 nan 0.000 0.435 124 K N 0.017 120.505 120.400 0.146 0.000 2.097 124 K HA -0.190 4.129 4.320 -0.001 0.000 0.205 124 K C 2.119 178.775 176.600 0.093 0.000 1.050 124 K CA 1.217 57.570 56.287 0.110 0.000 0.938 124 K CB 0.085 32.633 32.500 0.080 0.000 0.718 124 K HN 0.379 nan 8.250 nan 0.000 0.442 125 Q N -0.498 119.366 119.800 0.107 0.000 2.079 125 Q HA -0.170 4.169 4.340 -0.001 0.000 0.200 125 Q C 1.957 178.015 176.000 0.096 0.000 0.974 125 Q CA 1.538 57.393 55.803 0.088 0.000 0.840 125 Q CB -0.210 28.582 28.738 0.091 0.000 0.898 125 Q HN 0.298 nan 8.270 nan 0.000 0.430 126 F N 2.100 122.047 119.950 -0.005 0.000 2.046 126 F HA -0.200 4.326 4.527 -0.001 0.000 0.297 126 F C 1.905 177.666 175.800 -0.065 0.000 1.123 126 F CA 1.756 59.731 58.000 -0.040 0.000 1.199 126 F CB -0.128 38.847 39.000 -0.041 0.000 0.972 126 F HN -0.007 nan 8.300 nan 0.000 0.474 127 E N -0.176 119.930 120.200 -0.157 0.000 2.077 127 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 127 E C 1.866 178.324 176.600 -0.237 0.000 0.989 127 E CA 1.391 57.647 56.400 -0.240 0.000 0.800 127 E CB -0.293 29.427 29.700 0.032 0.000 0.746 127 E HN 0.441 nan 8.360 nan 0.000 0.452 128 D N 0.165 120.490 120.400 -0.125 0.000 2.144 128 D HA -0.155 4.484 4.640 -0.001 0.000 0.199 128 D C 1.881 178.091 176.300 -0.150 0.000 0.984 128 D CA 0.849 54.786 54.000 -0.104 0.000 0.834 128 D CB -0.155 40.627 40.800 -0.030 0.000 0.955 128 D HN 0.059 nan 8.370 nan 0.000 0.465 129 R N 0.242 120.633 120.500 -0.182 0.000 2.066 129 R HA -0.040 4.300 4.340 -0.001 0.000 0.232 129 R C 2.401 178.528 176.300 -0.288 0.000 1.131 129 R CA 0.763 56.749 56.100 -0.191 0.000 0.955 129 R CB -0.256 29.937 30.300 -0.178 0.000 0.851 129 R HN 0.154 nan 8.270 nan 0.000 0.432 130 L N 0.610 121.539 121.223 -0.489 0.000 2.017 130 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 130 L C 2.481 178.875 176.870 -0.794 0.000 1.073 130 L CA 1.244 55.646 54.840 -0.730 0.000 0.745 130 L CB -0.489 41.041 42.059 -0.883 0.000 0.894 130 L HN 0.282 nan 8.230 nan 0.000 0.432 131 L N -0.456 120.469 121.223 -0.497 0.000 2.042 131 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 131 L C 2.827 179.616 176.870 -0.135 0.000 1.076 131 L CA 1.403 56.063 54.840 -0.299 0.000 0.749 131 L CB -0.608 41.276 42.059 -0.291 0.000 0.893 131 L HN 0.162 nan 8.230 nan 0.000 0.432 132 E N -0.463 119.677 120.200 -0.101 0.000 2.051 132 E HA -0.250 4.099 4.350 -0.001 0.000 0.192 132 E C 1.793 178.427 176.600 0.057 0.000 0.991 132 E CA 1.381 57.778 56.400 -0.006 0.000 0.799 132 E CB -0.631 29.071 29.700 0.004 0.000 0.748 132 E HN 0.503 nan 8.360 nan 0.000 0.449 133 F N 0.634 120.502 119.950 -0.136 0.000 2.095 133 F HA -0.221 4.305 4.527 -0.001 0.000 0.298 133 F C 2.086 177.945 175.800 0.098 0.000 1.104 133 F CA 1.493 59.455 58.000 -0.064 0.000 1.232 133 F CB -0.576 38.330 39.000 -0.155 0.000 0.987 133 F HN 0.176 nan 8.300 nan 0.000 0.475 134 Y N 0.151 120.434 120.300 -0.028 0.000 2.224 134 Y HA -0.171 4.378 4.550 -0.001 0.000 0.289 134 Y C 2.861 178.732 175.900 -0.048 0.000 1.146 134 Y CA 0.977 59.028 58.100 -0.082 0.000 1.182 134 Y CB -1.666 36.798 38.460 0.008 0.000 0.983 134 Y HN 0.035 nan 8.280 nan 0.000 0.524 135 S N 0.059 115.842 115.700 0.139 0.000 2.356 135 S HA -0.171 4.298 4.470 -0.001 0.000 0.223 135 S C 2.149 176.797 174.600 0.080 0.000 1.032 135 S CA 1.028 59.291 58.200 0.106 0.000 1.005 135 S CB -0.111 63.140 63.200 0.086 0.000 0.867 135 S HN 0.354 nan 8.310 nan 0.000 0.449 136 R N 1.760 122.279 120.500 0.031 0.000 2.083 136 R HA -0.021 4.318 4.340 -0.001 0.000 0.237 136 R C 1.805 178.132 176.300 0.044 0.000 1.137 136 R CA 1.570 57.687 56.100 0.029 0.000 0.951 136 R CB -1.373 28.924 30.300 -0.004 0.000 0.851 136 R HN 0.583 nan 8.270 nan 0.000 0.434 137 N N 0.308 118.986 118.700 -0.037 0.000 2.188 137 N HA -0.055 4.684 4.740 -0.001 0.000 0.184 137 N C 1.931 177.592 175.510 0.252 0.000 1.018 137 N CA 0.810 53.905 53.050 0.075 0.000 0.858 137 N CB -0.151 38.348 38.487 0.020 0.000 0.989 137 N HN 0.130 nan 8.380 nan 0.000 0.426 138 I N 1.428 122.140 120.570 0.236 0.000 2.252 138 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 138 I C 2.117 178.410 176.117 0.294 0.000 1.102 138 I CA 1.208 62.692 61.300 0.306 0.000 1.385 138 I CB -0.179 37.917 38.000 0.161 0.000 1.064 138 I HN 0.162 nan 8.210 nan 0.000 0.414 139 E N -0.017 120.300 120.200 0.196 0.000 2.058 139 E HA -0.294 4.055 4.350 -0.001 0.000 0.194 139 E C 2.122 178.810 176.600 0.146 0.000 0.997 139 E CA 1.676 58.167 56.400 0.151 0.000 0.801 139 E CB -0.308 29.464 29.700 0.121 0.000 0.746 139 E HN 0.466 nan 8.360 nan 0.000 0.450 140 Y N 1.082 121.405 120.300 0.040 0.000 2.114 140 Y HA -0.224 4.326 4.550 -0.001 0.000 0.282 140 Y C 2.335 178.193 175.900 -0.071 0.000 1.165 140 Y CA 1.948 60.039 58.100 -0.015 0.000 1.148 140 Y CB -0.669 37.774 38.460 -0.029 0.000 0.972 140 Y HN 0.020 nan 8.280 nan 0.000 0.504 141 G N -0.147 108.649 108.800 -0.007 0.000 2.432 141 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.219 141 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.219 141 G C 1.696 176.422 174.900 -0.289 0.000 1.135 141 G CA 1.163 46.019 45.100 -0.408 0.000 0.767 141 G HN 0.507 nan 8.290 nan 0.000 0.550 142 I N 0.095 120.663 120.570 -0.002 0.000 2.233 142 I HA -0.090 4.080 4.170 -0.001 0.000 0.243 142 I C 2.657 178.723 176.117 -0.085 0.000 1.093 142 I CA 0.844 62.153 61.300 0.014 0.000 1.380 142 I CB -0.080 37.962 38.000 0.070 0.000 1.067 142 I HN -0.023 nan 8.210 nan 0.000 0.413 143 K N 0.911 121.238 120.400 -0.122 0.000 2.147 143 K HA -0.123 4.196 4.320 -0.001 0.000 0.205 143 K C 1.593 178.046 176.600 -0.245 0.000 1.049 143 K CA 1.044 57.233 56.287 -0.164 0.000 0.936 143 K CB -0.153 32.254 32.500 -0.156 0.000 0.722 143 K HN 0.231 nan 8.250 nan 0.000 0.446 144 K N -0.369 119.814 120.400 -0.362 0.000 2.417 144 K HA 0.082 4.401 4.320 -0.001 0.000 0.196 144 K C 0.927 177.370 176.600 -0.262 0.000 1.023 144 K CA 0.506 56.574 56.287 -0.365 0.000 1.122 144 K CB 0.402 32.589 32.500 -0.521 0.000 0.850 144 K HN 0.340 nan 8.250 nan 0.000 0.521 145 G N 0.879 109.553 108.800 -0.211 0.000 2.148 145 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.254 145 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.254 145 G C 0.915 175.715 174.900 -0.166 0.000 0.981 145 G CA 0.544 45.553 45.100 -0.151 0.000 0.670 145 G HN 0.189 nan 8.290 nan 0.000 0.528 146 V N -0.584 119.167 119.914 -0.272 0.000 2.599 146 V HA 0.343 4.462 4.120 -0.001 0.000 0.245 146 V C 1.083 177.061 176.094 -0.194 0.000 1.046 146 V CA 1.247 63.356 62.300 -0.319 0.000 1.065 146 V CB -0.298 31.212 31.823 -0.521 0.000 0.703 146 V HN 0.252 nan 8.190 nan 0.000 0.464 147 F N 0.497 120.378 119.950 -0.114 0.000 2.458 147 F HA 0.513 5.039 4.527 -0.001 0.000 0.330 147 F C 0.544 176.292 175.800 -0.088 0.000 1.082 147 F CA -1.987 55.941 58.000 -0.119 0.000 0.995 147 F CB 0.626 39.548 39.000 -0.129 0.000 1.170 147 F HN -0.150 nan 8.300 nan 0.000 0.478 148 K N 0.883 121.357 120.400 0.125 0.000 2.380 148 K HA -0.009 4.310 4.320 -0.001 0.000 0.267 148 K C 0.147 176.778 176.600 0.052 0.000 0.990 148 K CA -0.267 56.050 56.287 0.050 0.000 0.946 148 K CB 0.307 32.817 32.500 0.017 0.000 0.937 148 K HN 0.375 nan 8.250 nan 0.000 0.491 149 N N 2.688 121.406 118.700 0.029 0.000 2.739 149 N HA 0.040 4.779 4.740 -0.001 0.000 0.266 149 N C -1.054 174.469 175.510 0.023 0.000 1.168 149 N CA -0.300 52.766 53.050 0.027 0.000 1.055 149 N CB -0.274 38.222 38.487 0.014 0.000 1.393 149 N HN 0.390 nan 8.380 nan 0.000 0.514 150 V N 0.871 120.800 119.914 0.026 0.000 3.019 150 V HA 0.775 4.894 4.120 -0.001 0.000 0.317 150 V C -2.290 173.822 176.094 0.030 0.000 1.094 150 V CA -2.409 59.903 62.300 0.020 0.000 1.000 150 V CB 0.947 32.775 31.823 0.009 0.000 1.060 150 V HN 0.217 nan 8.190 nan 0.000 0.443 151 P HA 0.210 nan 4.420 nan 0.000 0.264 151 P C 0.650 177.983 177.300 0.055 0.000 1.193 151 P CA 0.065 63.190 63.100 0.041 0.000 0.763 151 P CB 0.962 32.682 31.700 0.034 0.000 0.810 152 V N 2.124 122.080 119.914 0.070 0.000 2.500 152 V HA -0.141 3.979 4.120 -0.001 0.000 0.243 152 V C 2.357 178.525 176.094 0.123 0.000 1.039 152 V CA 2.020 64.373 62.300 0.088 0.000 1.053 152 V CB -0.770 31.108 31.823 0.092 0.000 0.695 152 V HN 0.643 nan 8.190 nan 0.000 0.463 153 S N 0.679 116.462 115.700 0.138 0.000 2.370 153 S HA -0.128 4.341 4.470 -0.001 0.000 0.226 153 S C 0.060 174.847 174.600 0.313 0.000 1.033 153 S CA 2.093 60.430 58.200 0.229 0.000 1.011 153 S CB -1.134 62.193 63.200 0.212 0.000 0.852 153 S HN 0.486 nan 8.310 nan 0.000 0.457 154 P HA -0.053 nan 4.420 nan 0.000 0.216 154 P C 1.307 178.712 177.300 0.176 0.000 1.150 154 P CA 0.856 64.037 63.100 0.136 0.000 0.837 154 P CB -0.151 31.588 31.700 0.065 0.000 0.786 155 I N -0.344 120.318 120.570 0.153 0.000 2.252 155 I HA -0.142 4.027 4.170 -0.001 0.000 0.245 155 I C 2.256 178.492 176.117 0.198 0.000 1.102 155 I CA 1.295 62.688 61.300 0.155 0.000 1.385 155 I CB -2.059 35.998 38.000 0.094 0.000 1.064 155 I HN -0.091 nan 8.210 nan 0.000 0.414 156 A N 0.205 123.150 122.820 0.209 0.000 1.898 156 A HA -0.221 4.098 4.320 -0.001 0.000 0.216 156 A C 2.184 179.895 177.584 0.211 0.000 1.181 156 A CA 1.555 53.731 52.037 0.233 0.000 0.620 156 A CB -1.060 18.053 19.000 0.188 0.000 0.819 156 A HN 0.444 nan 8.150 nan 0.000 0.442 157 H N 0.345 119.512 119.070 0.161 0.000 2.387 157 H HA -0.105 4.450 4.556 -0.002 0.000 0.299 157 H C 2.709 178.108 175.328 0.119 0.000 1.090 157 H CA 2.093 58.218 56.048 0.128 0.000 1.332 157 H CB -0.025 29.784 29.762 0.078 0.000 1.386 157 H HN 0.671 nan 8.280 nan 0.000 0.516 158 S N 0.124 115.965 115.700 0.234 0.000 2.383 158 S HA -0.128 4.341 4.470 -0.001 0.000 0.227 158 S C 2.120 176.806 174.600 0.143 0.000 1.026 158 S CA 1.157 59.447 58.200 0.151 0.000 0.981 158 S CB -0.480 62.831 63.200 0.185 0.000 0.818 158 S HN 0.370 nan 8.310 nan 0.000 0.472 159 I N 0.860 121.563 120.570 0.222 0.000 2.142 159 I HA -0.116 4.053 4.170 -0.001 0.000 0.240 159 I C 2.553 178.805 176.117 0.226 0.000 1.078 159 I CA 1.060 62.507 61.300 0.244 0.000 1.343 159 I CB -0.469 37.567 38.000 0.060 0.000 1.046 159 I HN 0.288 nan 8.210 nan 0.000 0.405 160 L N 1.261 122.655 121.223 0.285 0.000 2.012 160 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 160 L C 2.570 179.584 176.870 0.239 0.000 1.073 160 L CA 2.192 57.225 54.840 0.323 0.000 0.748 160 L CB -0.944 41.266 42.059 0.252 0.000 0.891 160 L HN 0.218 nan 8.230 nan 0.000 0.431 161 A N -0.669 122.251 122.820 0.166 0.000 1.877 161 A HA -0.230 4.089 4.320 -0.001 0.000 0.216 161 A C 2.265 179.913 177.584 0.107 0.000 1.186 161 A CA 2.035 54.135 52.037 0.105 0.000 0.620 161 A CB -0.952 18.073 19.000 0.041 0.000 0.822 161 A HN 0.443 nan 8.150 nan 0.000 0.443 162 I N 0.285 120.883 120.570 0.047 0.000 2.315 162 I HA -0.162 4.007 4.170 -0.001 0.000 0.248 162 I C 2.101 178.325 176.117 0.178 0.000 1.117 162 I CA 1.538 62.858 61.300 0.034 0.000 1.404 162 I CB -0.554 37.289 38.000 -0.262 0.000 1.071 162 I HN 0.463 nan 8.210 nan 0.000 0.419 163 E N 0.016 120.361 120.200 0.242 0.000 2.051 163 E HA -0.244 4.105 4.350 -0.001 0.000 0.192 163 E C 2.198 179.000 176.600 0.338 0.000 0.991 163 E CA 1.223 57.838 56.400 0.358 0.000 0.799 163 E CB -0.118 29.861 29.700 0.465 0.000 0.748 163 E HN 0.445 nan 8.360 nan 0.000 0.449 164 K N 0.078 120.649 120.400 0.286 0.000 2.026 164 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 164 K C 2.027 178.754 176.600 0.212 0.000 1.048 164 K CA 1.137 57.538 56.287 0.190 0.000 0.929 164 K CB -0.217 32.357 32.500 0.123 0.000 0.713 164 K HN 0.042 nan 8.250 nan 0.000 0.439 165 F N 1.719 121.706 119.950 0.060 0.000 2.146 165 F HA -0.195 4.331 4.527 -0.002 0.000 0.298 165 F C 2.489 178.394 175.800 0.175 0.000 1.096 165 F CA 1.683 59.730 58.000 0.079 0.000 1.275 165 F CB -0.680 38.334 39.000 0.024 0.000 1.008 165 F HN 0.024 nan 8.300 nan 0.000 0.480 166 S N 0.107 115.869 115.700 0.103 0.000 2.387 166 S HA -0.155 4.314 4.470 -0.001 0.000 0.226 166 S C 2.067 176.736 174.600 0.116 0.000 1.026 166 S CA 1.043 59.246 58.200 0.005 0.000 0.972 166 S CB -1.105 62.138 63.200 0.071 0.000 0.814 166 S HN 0.342 nan 8.310 nan 0.000 0.477 167 L N 1.134 122.477 121.223 0.200 0.000 2.012 167 L HA -0.033 4.306 4.340 -0.001 0.000 0.210 167 L C 2.322 179.317 176.870 0.208 0.000 1.073 167 L CA 2.105 57.100 54.840 0.258 0.000 0.748 167 L CB -1.451 40.667 42.059 0.098 0.000 0.891 167 L HN 0.510 nan 8.230 nan 0.000 0.431 168 Y N 0.399 120.702 120.300 0.006 0.000 2.165 168 Y HA -0.264 4.285 4.550 -0.002 0.000 0.286 168 Y C 2.323 178.185 175.900 -0.064 0.000 1.155 168 Y CA 2.163 60.239 58.100 -0.041 0.000 1.164 168 Y CB -0.256 38.194 38.460 -0.017 0.000 0.978 168 Y HN 0.188 nan 8.280 nan 0.000 0.513 169 K N -1.050 119.229 120.400 -0.202 0.000 2.211 169 K HA -0.192 4.128 4.320 -0.001 0.000 0.203 169 K C 1.776 178.308 176.600 -0.115 0.000 1.050 169 K CA 1.411 57.510 56.287 -0.314 0.000 0.945 169 K CB -0.483 31.833 32.500 -0.306 0.000 0.732 169 K HN 0.533 nan 8.250 nan 0.000 0.451 170 W N 0.599 121.797 121.300 -0.170 0.000 2.463 170 W HA -0.096 4.564 4.660 0.000 0.000 0.316 170 W C 1.820 178.275 176.519 -0.106 0.000 1.170 170 W CA 0.548 57.831 57.345 -0.104 0.000 1.355 170 W CB -0.703 28.734 29.460 -0.038 0.000 1.159 170 W HN -0.237 nan 8.180 nan 0.000 0.487 171 V N 0.323 120.005 119.914 -0.386 0.000 2.788 171 V HA -0.100 4.019 4.120 -0.001 0.000 0.251 171 V C 1.636 177.491 176.094 -0.400 0.000 1.068 171 V CA 1.897 63.792 62.300 -0.675 0.000 1.090 171 V CB -0.186 31.290 31.823 -0.579 0.000 0.710 171 V HN 0.090 nan 8.190 nan 0.000 0.467 172 V N -0.596 119.119 119.914 -0.332 0.000 2.490 172 V HA 0.027 4.146 4.120 -0.001 0.000 0.238 172 V C 2.138 178.020 176.094 -0.354 0.000 1.056 172 V CA 1.273 63.383 62.300 -0.318 0.000 1.075 172 V CB -0.179 31.472 31.823 -0.287 0.000 0.746 172 V HN 0.360 nan 8.190 nan 0.000 0.479 173 L N 0.093 121.022 121.223 -0.491 0.000 2.291 173 L HA -0.007 4.332 4.340 -0.001 0.000 0.214 173 L C 1.045 177.788 176.870 -0.211 0.000 1.120 173 L CA 0.654 55.284 54.840 -0.349 0.000 0.799 173 L CB -0.463 41.363 42.059 -0.388 0.000 0.925 173 L HN 0.379 nan 8.230 nan 0.000 0.446 174 K N -0.949 119.329 120.400 -0.204 0.000 3.016 174 K HA -0.244 4.075 4.320 -0.001 0.000 0.262 174 K C 0.913 177.476 176.600 -0.062 0.000 1.043 174 K CA 0.800 57.013 56.287 -0.124 0.000 0.761 174 K CB -2.133 30.298 32.500 -0.116 0.000 1.230 174 K HN 0.453 nan 8.250 nan 0.000 0.485 175 A N 0.152 122.930 122.820 -0.070 0.000 2.147 175 A HA 0.271 4.590 4.320 -0.001 0.000 0.211 175 A C 1.090 178.671 177.584 -0.005 0.000 1.160 175 A CA 0.672 52.682 52.037 -0.046 0.000 0.781 175 A CB 0.061 19.015 19.000 -0.077 0.000 0.842 175 A HN 0.522 nan 8.150 nan 0.000 0.475 176 I N -3.575 117.018 120.570 0.037 0.000 3.074 176 I HA 0.610 4.780 4.170 -0.001 0.000 0.310 176 I C -0.114 176.099 176.117 0.160 0.000 1.153 176 I CA -0.777 60.561 61.300 0.063 0.000 0.993 176 I CB 1.977 39.994 38.000 0.028 0.000 1.237 176 I HN 0.008 nan 8.210 nan 0.000 0.443 177 T N -0.782 113.829 114.554 0.096 0.000 2.874 177 T HA 0.256 4.605 4.350 -0.001 0.000 0.281 177 T C 0.867 175.488 174.700 -0.131 0.000 0.994 177 T CA -0.489 61.671 62.100 0.101 0.000 1.015 177 T CB 1.784 70.675 68.868 0.039 0.000 1.028 177 T HN 0.926 nan 8.240 nan 0.000 0.523 178 K N 0.254 120.420 120.400 -0.389 0.000 2.059 178 K HA -0.269 4.050 4.320 -0.001 0.000 0.212 178 K C 2.092 178.430 176.600 -0.437 0.000 1.050 178 K CA 2.142 57.892 56.287 -0.894 0.000 0.927 178 K CB -0.257 31.833 32.500 -0.683 0.000 0.714 178 K HN 0.755 nan 8.250 nan 0.000 0.447 179 E N 1.127 121.194 120.200 -0.223 0.000 2.051 179 E HA -0.113 4.236 4.350 -0.001 0.000 0.192 179 E C 0.048 176.585 176.600 -0.104 0.000 0.991 179 E CA 1.265 57.584 56.400 -0.135 0.000 0.799 179 E CB -0.051 29.605 29.700 -0.073 0.000 0.748 179 E HN 0.357 nan 8.360 nan 0.000 0.449 186 L N 0.512 121.832 121.223 0.161 0.000 2.093 186 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 186 L C 2.526 179.474 176.870 0.130 0.000 1.085 186 L CA 2.121 57.026 54.840 0.108 0.000 0.755 186 L CB -0.497 41.577 42.059 0.024 0.000 0.904 186 L HN 0.474 nan 8.230 nan 0.000 0.435 187 S N 0.143 115.920 115.700 0.128 0.000 2.356 187 S HA -0.230 4.239 4.470 -0.001 0.000 0.223 187 S C 2.010 176.686 174.600 0.126 0.000 1.032 187 S CA 1.342 59.611 58.200 0.115 0.000 1.005 187 S CB -0.364 62.899 63.200 0.105 0.000 0.867 187 S HN 0.432 nan 8.310 nan 0.000 0.449 188 F N 1.898 121.868 119.950 0.033 0.000 2.126 188 F HA -0.119 4.408 4.527 -0.001 0.000 0.299 188 F C 1.956 177.719 175.800 -0.062 0.000 1.096 188 F CA 2.394 60.373 58.000 -0.036 0.000 1.255 188 F CB -0.970 37.962 39.000 -0.114 0.000 0.997 188 F HN 0.361 nan 8.300 nan 0.000 0.479 189 H N -0.050 118.825 119.070 -0.324 0.000 2.423 189 H HA -0.094 4.461 4.556 -0.002 0.000 0.297 189 H C 2.305 177.585 175.328 -0.080 0.000 1.075 189 H CA 1.794 57.606 56.048 -0.393 0.000 1.342 189 H CB -0.270 29.260 29.762 -0.386 0.000 1.395 189 H HN 0.283 nan 8.280 nan 0.000 0.530 190 K N 0.340 120.793 120.400 0.088 0.000 2.002 190 K HA -0.156 4.163 4.320 -0.001 0.000 0.209 190 K C 1.725 178.376 176.600 0.085 0.000 1.048 190 K CA 1.954 58.343 56.287 0.169 0.000 0.930 190 K CB -0.160 32.432 32.500 0.153 0.000 0.714 190 K HN 0.224 nan 8.250 nan 0.000 0.438 191 T N 2.362 116.905 114.554 -0.017 0.000 2.746 191 T HA -0.158 4.191 4.350 -0.001 0.000 0.267 191 T C 1.732 176.371 174.700 -0.101 0.000 1.039 191 T CA 1.280 63.355 62.100 -0.041 0.000 1.142 191 T CB -0.240 68.615 68.868 -0.021 0.000 0.866 191 T HN 0.215 nan 8.240 nan 0.000 0.444 192 L N 1.597 122.657 121.223 -0.272 0.000 2.042 192 L HA 0.014 4.353 4.340 -0.001 0.000 0.210 192 L C 2.544 179.348 176.870 -0.110 0.000 1.076 192 L CA 1.962 56.644 54.840 -0.264 0.000 0.749 192 L CB -1.137 40.596 42.059 -0.543 0.000 0.893 192 L HN 0.213 nan 8.230 nan 0.000 0.432 193 A N -0.586 122.231 122.820 -0.006 0.000 1.858 193 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 193 A C 2.251 179.830 177.584 -0.009 0.000 1.190 193 A CA 2.680 54.720 52.037 0.005 0.000 0.617 193 A CB -1.350 17.831 19.000 0.303 0.000 0.827 193 A HN 0.557 nan 8.150 nan 0.000 0.443 194 V N -3.301 116.619 119.914 0.010 0.000 2.871 194 V HA 0.462 4.581 4.120 -0.001 0.000 0.256 194 V C 1.175 177.254 176.094 -0.026 0.000 1.082 194 V CA 0.495 62.782 62.300 -0.022 0.000 1.105 194 V CB -1.589 30.224 31.823 -0.016 0.000 0.713 194 V HN 1.927 nan 8.190 nan 0.000 0.473 195 G N -0.069 108.715 108.800 -0.026 0.000 2.777 195 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.686 195 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.686 195 G C -0.456 174.439 174.900 -0.009 0.000 1.177 195 G CA -0.083 45.004 45.100 -0.022 0.000 0.775 195 G HN 0.654 nan 8.290 nan 0.000 0.613 196 L N 2.129 123.351 121.223 -0.000 0.000 2.156 196 L HA 0.364 4.704 4.340 -0.001 0.000 0.208 196 L C 1.720 178.596 176.870 0.010 0.000 1.095 196 L CA 1.192 56.039 54.840 0.012 0.000 0.770 196 L CB -0.386 41.688 42.059 0.025 0.000 0.914 196 L HN 0.591 nan 8.230 nan 0.000 0.439 197 L N -0.928 120.298 121.223 0.005 0.000 2.416 197 L HA 0.018 4.357 4.340 -0.001 0.000 0.272 197 L C 1.542 178.412 176.870 0.000 0.000 1.161 197 L CA -0.407 54.436 54.840 0.004 0.000 0.845 197 L CB 0.979 43.039 42.059 0.001 0.000 1.119 197 L HN -0.100 nan 8.230 nan 0.000 0.464 198 V N 3.898 123.813 119.914 0.001 0.000 2.261 198 V HA -0.154 3.965 4.120 -0.001 0.000 0.246 198 V C 0.624 176.715 176.094 -0.004 0.000 1.047 198 V CA 1.133 63.433 62.300 -0.001 0.000 1.015 198 V CB -0.091 31.732 31.823 0.001 0.000 0.642 198 V HN 0.534 nan 8.190 nan 0.000 0.446 199 V N 3.230 123.142 119.914 -0.004 0.000 2.398 199 V HA 0.482 4.601 4.120 -0.001 0.000 0.286 199 V C -0.198 175.892 176.094 -0.006 0.000 1.026 199 V CA -0.516 61.781 62.300 -0.006 0.000 0.868 199 V CB 1.030 32.850 31.823 -0.004 0.000 0.982 199 V HN 0.763 nan 8.190 nan 0.000 0.443 200 N N 0.000 118.695 118.700 -0.009 0.000 1.763 200 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 200 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 200 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 200 N HN 0.000 nan 8.380 nan 0.000 0.667