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 2ald_1_A DATA FIRST_RESID 1 DATA SEQUENCE PYQYPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKFSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGITFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFVSN HAY 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.406 177.300 0.177 0.000 1.155 1 P CA 0.000 63.183 63.100 0.138 0.000 0.800 1 P CB 0.000 31.774 31.700 0.123 0.000 0.726 2 Y N -0.072 120.243 120.300 0.025 0.000 2.441 2 Y HA 0.446 4.995 4.550 -0.001 0.000 0.334 2 Y C -0.866 174.968 175.900 -0.110 0.000 1.061 2 Y CA -0.480 57.595 58.100 -0.042 0.000 1.032 2 Y CB 2.414 40.872 38.460 -0.004 0.000 1.266 2 Y HN 0.249 nan 8.280 nan 0.000 0.441 3 Q N 4.370 123.817 119.800 -0.588 0.000 2.286 3 Q HA 0.372 4.711 4.340 -0.001 0.000 0.257 3 Q C -1.809 173.825 176.000 -0.611 0.000 0.941 3 Q CA 0.011 55.540 55.803 -0.458 0.000 0.912 3 Q CB 1.017 29.474 28.738 -0.469 0.000 1.192 3 Q HN 0.540 nan 8.270 nan 0.000 0.410 4 Y N 2.040 122.282 120.300 -0.098 0.000 2.535 4 Y HA 0.278 4.828 4.550 -0.001 0.000 0.341 4 Y C -2.011 173.824 175.900 -0.109 0.000 1.041 4 Y CA -2.523 55.545 58.100 -0.053 0.000 1.307 4 Y CB 1.036 39.489 38.460 -0.012 0.000 1.095 4 Y HN 0.576 nan 8.280 nan 0.000 0.534 5 P HA 0.085 nan 4.420 nan 0.000 0.262 5 P C 0.639 177.923 177.300 -0.027 0.000 1.199 5 P CA 0.276 63.340 63.100 -0.060 0.000 0.763 5 P CB 1.629 33.286 31.700 -0.073 0.000 0.790 6 A N 4.889 127.690 122.820 -0.032 0.000 1.917 6 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 6 A C 1.119 178.696 177.584 -0.011 0.000 1.182 6 A CA 1.205 53.246 52.037 0.006 0.000 0.633 6 A CB -0.539 18.490 19.000 0.050 0.000 0.819 6 A HN 0.600 nan 8.150 nan 0.000 0.448 7 L N -1.326 119.868 121.223 -0.048 0.000 2.354 7 L HA 0.416 4.755 4.340 -0.001 0.000 0.264 7 L C 0.422 177.233 176.870 -0.099 0.000 1.008 7 L CA -0.692 54.100 54.840 -0.080 0.000 0.819 7 L CB 2.342 44.314 42.059 -0.145 0.000 1.339 7 L HN 0.283 nan 8.230 nan 0.000 0.420 8 T N -2.577 111.924 114.554 -0.088 0.000 2.788 8 T HA 0.303 4.652 4.350 -0.001 0.000 0.280 8 T C -2.065 172.563 174.700 -0.119 0.000 0.984 8 T CA -1.632 60.418 62.100 -0.083 0.000 0.972 8 T CB 1.151 69.986 68.868 -0.055 0.000 1.039 8 T HN 0.312 nan 8.240 nan 0.000 0.530 9 P HA -0.061 nan 4.420 nan 0.000 0.216 9 P C 1.085 178.334 177.300 -0.086 0.000 1.150 9 P CA 1.094 64.135 63.100 -0.099 0.000 0.837 9 P CB 0.026 31.688 31.700 -0.063 0.000 0.786 10 E N -0.861 119.302 120.200 -0.062 0.000 2.158 10 E HA -0.098 4.251 4.350 -0.001 0.000 0.191 10 E C 2.121 178.696 176.600 -0.042 0.000 0.982 10 E CA 0.849 57.225 56.400 -0.041 0.000 0.823 10 E CB -0.732 28.952 29.700 -0.027 0.000 0.766 10 E HN 0.362 nan 8.360 nan 0.000 0.468 11 Q N 0.489 120.251 119.800 -0.063 0.000 2.119 11 Q HA -0.076 4.263 4.340 -0.001 0.000 0.201 11 Q C 1.869 177.815 176.000 -0.090 0.000 0.972 11 Q CA 1.083 56.850 55.803 -0.059 0.000 0.847 11 Q CB -0.036 28.662 28.738 -0.067 0.000 0.903 11 Q HN 0.154 nan 8.270 nan 0.000 0.433 12 K N 0.488 120.764 120.400 -0.207 0.000 2.097 12 K HA -0.181 4.138 4.320 -0.001 0.000 0.206 12 K C 2.037 178.613 176.600 -0.040 0.000 1.049 12 K CA 1.172 57.233 56.287 -0.377 0.000 0.933 12 K CB 0.032 32.130 32.500 -0.670 0.000 0.717 12 K HN -0.108 nan 8.250 nan 0.000 0.442 13 K N 1.852 122.239 120.400 -0.022 0.000 2.062 13 K HA -0.156 4.163 4.320 -0.001 0.000 0.205 13 K C 1.813 178.452 176.600 0.066 0.000 1.051 13 K CA 1.675 57.986 56.287 0.041 0.000 0.941 13 K CB -0.201 32.304 32.500 0.008 0.000 0.719 13 K HN 0.167 nan 8.250 nan 0.000 0.440 14 E N 0.283 120.508 120.200 0.042 0.000 2.058 14 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 14 E C 1.974 178.629 176.600 0.091 0.000 0.997 14 E CA 1.560 57.993 56.400 0.055 0.000 0.801 14 E CB -0.183 29.540 29.700 0.037 0.000 0.746 14 E HN 0.366 nan 8.360 nan 0.000 0.450 15 L N 0.356 121.653 121.223 0.123 0.000 2.046 15 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 15 L C 2.850 179.832 176.870 0.186 0.000 1.077 15 L CA 1.261 56.200 54.840 0.166 0.000 0.747 15 L CB -0.519 41.687 42.059 0.246 0.000 0.896 15 L HN 0.187 nan 8.230 nan 0.000 0.432 16 S N -0.387 115.472 115.700 0.267 0.000 2.368 16 S HA -0.199 4.270 4.470 -0.001 0.000 0.225 16 S C 1.620 176.399 174.600 0.297 0.000 1.030 16 S CA 1.523 59.890 58.200 0.277 0.000 0.999 16 S CB -0.209 63.173 63.200 0.303 0.000 0.844 16 S HN 0.388 nan 8.310 nan 0.000 0.459 17 D N 1.201 121.706 120.400 0.175 0.000 2.104 17 D HA -0.063 4.576 4.640 -0.001 0.000 0.194 17 D C 1.850 178.214 176.300 0.108 0.000 0.994 17 D CA 1.222 55.294 54.000 0.121 0.000 0.830 17 D CB -0.380 40.460 40.800 0.067 0.000 0.959 17 D HN 0.464 nan 8.370 nan 0.000 0.452 18 I N 0.981 121.601 120.570 0.084 0.000 2.202 18 I HA -0.222 3.948 4.170 -0.001 0.000 0.242 18 I C 2.500 178.613 176.117 -0.007 0.000 1.091 18 I CA 0.945 62.274 61.300 0.049 0.000 1.368 18 I CB -0.255 37.786 38.000 0.067 0.000 1.058 18 I HN -0.085 nan 8.210 nan 0.000 0.410 19 A N 0.367 123.177 122.820 -0.017 0.000 1.892 19 A HA -0.302 4.017 4.320 -0.001 0.000 0.218 19 A C 2.095 179.571 177.584 -0.180 0.000 1.188 19 A CA 2.145 54.101 52.037 -0.136 0.000 0.631 19 A CB -1.172 17.732 19.000 -0.161 0.000 0.822 19 A HN 0.458 nan 8.150 nan 0.000 0.447 20 H N -1.546 117.490 119.070 -0.055 0.000 2.389 20 H HA 0.007 4.562 4.556 -0.001 0.000 0.299 20 H C 2.280 177.570 175.328 -0.063 0.000 1.081 20 H CA 1.551 57.567 56.048 -0.053 0.000 1.345 20 H CB -0.020 29.725 29.762 -0.029 0.000 1.393 20 H HN 0.437 nan 8.280 nan 0.000 0.520 21 R N 0.348 120.883 120.500 0.059 0.000 2.096 21 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 21 R C 1.920 178.184 176.300 -0.061 0.000 1.127 21 R CA 1.296 57.399 56.100 0.004 0.000 0.968 21 R CB -0.174 30.131 30.300 0.010 0.000 0.861 21 R HN 0.315 nan 8.270 nan 0.000 0.440 22 I N 0.310 120.804 120.570 -0.127 0.000 2.226 22 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 22 I C 1.558 177.542 176.117 -0.222 0.000 1.100 22 I CA 1.129 62.297 61.300 -0.221 0.000 1.374 22 I CB 0.092 37.855 38.000 -0.395 0.000 1.057 22 I HN 0.104 nan 8.210 nan 0.000 0.413 23 V N -1.754 118.043 119.914 -0.195 0.000 3.043 23 V HA 0.558 4.677 4.120 -0.001 0.000 0.357 23 V C 0.819 176.851 176.094 -0.104 0.000 1.372 23 V CA -0.758 61.429 62.300 -0.187 0.000 1.214 23 V CB -0.904 30.795 31.823 -0.207 0.000 1.224 23 V HN 0.147 nan 8.190 nan 0.000 0.507 24 A N 1.951 124.731 122.820 -0.067 0.000 2.547 24 A HA 0.453 4.772 4.320 -0.001 0.000 0.233 24 A C -1.948 175.619 177.584 -0.027 0.000 1.067 24 A CA -0.418 51.606 52.037 -0.022 0.000 0.763 24 A CB -0.633 18.359 19.000 -0.014 0.000 1.007 24 A HN 0.505 nan 8.150 nan 0.000 0.506 25 P HA 0.246 nan 4.420 nan 0.000 0.265 25 P C 1.044 178.348 177.300 0.007 0.000 1.193 25 P CA 1.674 64.778 63.100 0.006 0.000 0.765 25 P CB 0.574 32.284 31.700 0.016 0.000 0.823 26 G N 1.855 110.668 108.800 0.021 0.000 2.225 26 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.254 26 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.254 26 G C -0.032 174.889 174.900 0.034 0.000 0.988 26 G CA 0.000 45.124 45.100 0.039 0.000 0.625 26 G HN 0.573 nan 8.290 nan 0.000 0.527 27 K N 0.324 120.700 120.400 -0.040 0.000 2.156 27 K HA 0.680 5.000 4.320 -0.001 0.000 0.254 27 K C 0.411 176.783 176.600 -0.380 0.000 0.950 27 K CA -0.258 55.953 56.287 -0.126 0.000 0.849 27 K CB 2.222 34.644 32.500 -0.129 0.000 1.100 27 K HN 0.390 nan 8.250 nan 0.000 0.434 28 G N 1.168 109.536 108.800 -0.721 0.000 2.975 28 G HA2 0.657 4.617 3.960 -0.001 0.000 0.291 28 G HA3 0.657 4.617 3.960 -0.001 0.000 0.291 28 G C -1.225 173.153 174.900 -0.871 0.000 1.334 28 G CA -0.827 43.335 45.100 -1.563 0.000 0.843 28 G HN 0.448 nan 8.290 nan 0.000 0.548 29 I N 0.281 120.393 120.570 -0.763 0.000 2.474 29 I HA 0.357 4.527 4.170 -0.001 0.000 0.294 29 I C -0.904 175.264 176.117 0.085 0.000 1.005 29 I CA -0.785 60.389 61.300 -0.210 0.000 1.113 29 I CB 2.163 40.070 38.000 -0.154 0.000 1.289 29 I HN 0.297 nan 8.210 nan 0.000 0.436 30 L N 6.602 127.915 121.223 0.150 0.000 2.265 30 L HA 0.619 4.958 4.340 -0.001 0.000 0.288 30 L C 0.095 177.047 176.870 0.137 0.000 1.058 30 L CA -0.049 54.907 54.840 0.193 0.000 0.809 30 L CB 0.959 43.102 42.059 0.140 0.000 1.179 30 L HN 0.676 nan 8.230 nan 0.000 0.429 31 A N 4.931 127.844 122.820 0.155 0.000 2.316 31 A HA 0.673 4.992 4.320 -0.001 0.000 0.311 31 A C 0.551 178.169 177.584 0.057 0.000 1.339 31 A CA 0.121 52.226 52.037 0.114 0.000 0.960 31 A CB 0.064 19.146 19.000 0.136 0.000 1.152 31 A HN 1.106 nan 8.150 nan 0.000 0.547 32 A N 2.953 125.777 122.820 0.008 0.000 2.713 32 A HA 0.368 4.687 4.320 -0.001 0.000 0.296 32 A C 0.409 177.987 177.584 -0.011 0.000 1.255 32 A CA 0.157 52.170 52.037 -0.041 0.000 0.955 32 A CB -0.091 18.826 19.000 -0.138 0.000 1.149 32 A HN 0.728 nan 8.150 nan 0.000 0.538 33 D N -0.294 120.119 120.400 0.023 0.000 2.587 33 D HA 0.120 4.759 4.640 -0.001 0.000 0.233 33 D C -0.537 175.770 176.300 0.012 0.000 1.213 33 D CA -0.204 53.836 54.000 0.068 0.000 0.827 33 D CB -0.165 40.681 40.800 0.076 0.000 1.006 33 D HN 0.271 nan 8.370 nan 0.000 0.490 34 E N 1.062 121.223 120.200 -0.065 0.000 2.417 34 E HA 0.125 4.475 4.350 -0.001 0.000 0.261 34 E C 0.684 176.978 176.600 -0.510 0.000 1.000 34 E CA -0.097 56.194 56.400 -0.181 0.000 0.919 34 E CB 0.657 30.292 29.700 -0.109 0.000 0.955 34 E HN 0.301 nan 8.360 nan 0.000 0.455 35 S N 1.891 117.144 115.700 -0.745 0.000 2.598 35 S HA -0.004 4.465 4.470 -0.001 0.000 0.256 35 S C 1.152 175.295 174.600 -0.761 0.000 1.350 35 S CA -0.246 57.078 58.200 -1.459 0.000 0.984 35 S CB 0.666 63.419 63.200 -0.745 0.000 0.930 35 S HN 0.530 nan 8.310 nan 0.000 0.577 36 T N 1.275 115.488 114.554 -0.569 0.000 2.720 36 T HA -0.044 4.305 4.350 -0.001 0.000 0.268 36 T C 2.040 176.656 174.700 -0.140 0.000 1.037 36 T CA 1.760 63.743 62.100 -0.196 0.000 1.144 36 T CB -1.216 67.638 68.868 -0.023 0.000 0.864 36 T HN 0.846 nan 8.240 nan 0.000 0.444 37 G N 0.634 109.348 108.800 -0.144 0.000 2.402 37 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.216 37 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.216 37 G C 1.887 176.717 174.900 -0.116 0.000 1.162 37 G CA 1.274 46.309 45.100 -0.109 0.000 0.777 37 G HN 0.578 nan 8.290 nan 0.000 0.539 38 S N 0.049 115.662 115.700 -0.146 0.000 2.387 38 S HA -0.034 4.435 4.470 -0.001 0.000 0.226 38 S C 2.344 176.886 174.600 -0.096 0.000 1.026 38 S CA 1.066 59.195 58.200 -0.118 0.000 0.972 38 S CB -0.186 62.937 63.200 -0.129 0.000 0.814 38 S HN 0.163 nan 8.310 nan 0.000 0.477 39 I N 2.113 122.619 120.570 -0.106 0.000 2.493 39 I HA 0.108 4.277 4.170 -0.001 0.000 0.254 39 I C 2.416 178.508 176.117 -0.042 0.000 1.160 39 I CA 0.867 62.135 61.300 -0.053 0.000 1.445 39 I CB -0.765 37.221 38.000 -0.023 0.000 1.086 39 I HN 0.374 nan 8.210 nan 0.000 0.433 40 A N 0.251 123.041 122.820 -0.050 0.000 1.892 40 A HA -0.278 4.041 4.320 -0.001 0.000 0.218 40 A C 2.398 179.953 177.584 -0.048 0.000 1.188 40 A CA 1.868 53.880 52.037 -0.042 0.000 0.631 40 A CB -0.702 18.269 19.000 -0.048 0.000 0.822 40 A HN 0.307 nan 8.150 nan 0.000 0.447 41 K N -0.293 120.075 120.400 -0.054 0.000 2.097 41 K HA -0.090 4.229 4.320 -0.001 0.000 0.206 41 K C 2.210 178.784 176.600 -0.043 0.000 1.049 41 K CA 1.540 57.800 56.287 -0.045 0.000 0.933 41 K CB -0.294 32.184 32.500 -0.038 0.000 0.717 41 K HN 0.522 nan 8.250 nan 0.000 0.442 42 R N -0.005 120.466 120.500 -0.048 0.000 2.073 42 R HA 0.022 4.361 4.340 -0.001 0.000 0.229 42 R C 2.440 178.690 176.300 -0.084 0.000 1.120 42 R CA 0.959 57.024 56.100 -0.059 0.000 0.967 42 R CB -0.208 30.060 30.300 -0.054 0.000 0.862 42 R HN 0.096 nan 8.270 nan 0.000 0.436 43 L N 0.278 121.454 121.223 -0.079 0.000 2.131 43 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 43 L C 2.378 179.188 176.870 -0.100 0.000 1.092 43 L CA 1.225 56.009 54.840 -0.093 0.000 0.759 43 L CB -0.319 41.715 42.059 -0.040 0.000 0.903 43 L HN 0.186 nan 8.230 nan 0.000 0.435 44 Q N -0.151 119.605 119.800 -0.073 0.000 2.084 44 Q HA -0.209 4.131 4.340 -0.001 0.000 0.202 44 Q C 2.494 178.451 176.000 -0.071 0.000 0.978 44 Q CA 2.107 57.870 55.803 -0.066 0.000 0.844 44 Q CB -0.124 28.585 28.738 -0.048 0.000 0.898 44 Q HN 0.618 nan 8.270 nan 0.000 0.426 45 S N 0.408 116.068 115.700 -0.066 0.000 2.419 45 S HA -0.152 4.317 4.470 -0.001 0.000 0.235 45 S C 1.505 176.058 174.600 -0.079 0.000 1.019 45 S CA 1.227 59.393 58.200 -0.058 0.000 0.982 45 S CB -0.550 62.624 63.200 -0.043 0.000 0.789 45 S HN 0.544 nan 8.310 nan 0.000 0.490 46 I N -2.445 118.054 120.570 -0.119 0.000 3.816 46 I HA 0.617 4.786 4.170 -0.001 0.000 0.334 46 I C 1.038 177.041 176.117 -0.189 0.000 1.551 46 I CA -0.308 60.895 61.300 -0.162 0.000 1.153 46 I CB -0.441 37.422 38.000 -0.228 0.000 1.197 46 I HN 0.191 nan 8.210 nan 0.000 0.439 47 G N 1.757 110.475 108.800 -0.136 0.000 2.416 47 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.301 47 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.301 47 G C 0.101 174.911 174.900 -0.149 0.000 0.985 47 G CA 0.893 45.919 45.100 -0.123 0.000 0.934 47 G HN 0.519 nan 8.290 nan 0.000 0.513 48 T N 0.601 115.050 114.554 -0.175 0.000 2.823 48 T HA 0.444 4.793 4.350 -0.001 0.000 0.279 48 T C 0.154 174.794 174.700 -0.101 0.000 0.998 48 T CA -0.689 61.300 62.100 -0.186 0.000 0.994 48 T CB 1.820 70.495 68.868 -0.322 0.000 0.960 48 T HN 0.259 nan 8.240 nan 0.000 0.448 49 E N 2.403 122.564 120.200 -0.066 0.000 2.392 49 E HA 0.018 4.368 4.350 -0.001 0.000 0.264 49 E C 0.169 176.772 176.600 0.005 0.000 1.024 49 E CA -0.202 56.181 56.400 -0.027 0.000 0.903 49 E CB 0.547 30.237 29.700 -0.017 0.000 0.963 49 E HN 0.394 nan 8.360 nan 0.000 0.432 50 N N 2.642 121.347 118.700 0.008 0.000 3.124 50 N HA -0.011 4.728 4.740 -0.001 0.000 0.284 50 N C -0.834 174.703 175.510 0.046 0.000 1.209 50 N CA -0.015 53.053 53.050 0.029 0.000 1.149 50 N CB -0.123 38.370 38.487 0.010 0.000 1.434 50 N HN 0.365 nan 8.380 nan 0.000 0.529 51 T N -2.251 112.344 114.554 0.069 0.000 2.937 51 T HA 0.286 4.635 4.350 -0.001 0.000 0.283 51 T C 1.057 175.821 174.700 0.106 0.000 1.012 51 T CA -0.667 61.478 62.100 0.074 0.000 0.997 51 T CB 1.607 70.516 68.868 0.067 0.000 1.136 51 T HN 0.265 nan 8.240 nan 0.000 0.551 52 E N -0.108 120.154 120.200 0.105 0.000 2.051 52 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 52 E C 1.848 178.539 176.600 0.151 0.000 0.991 52 E CA 1.376 57.853 56.400 0.128 0.000 0.799 52 E CB -0.058 29.709 29.700 0.112 0.000 0.748 52 E HN 0.778 nan 8.360 nan 0.000 0.449 53 E N 0.922 121.204 120.200 0.137 0.000 2.110 53 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 53 E C 1.683 178.422 176.600 0.232 0.000 0.988 53 E CA 1.467 57.965 56.400 0.163 0.000 0.804 53 E CB -0.171 29.602 29.700 0.121 0.000 0.745 53 E HN 0.194 nan 8.360 nan 0.000 0.458 54 N N 0.265 119.103 118.700 0.229 0.000 2.171 54 N HA -0.066 4.673 4.740 -0.001 0.000 0.184 54 N C 1.732 177.473 175.510 0.384 0.000 1.021 54 N CA 1.042 54.302 53.050 0.350 0.000 0.854 54 N CB -0.235 38.431 38.487 0.297 0.000 0.994 54 N HN 0.206 nan 8.380 nan 0.000 0.426 55 R N 0.760 121.424 120.500 0.273 0.000 2.091 55 R HA -0.065 4.275 4.340 -0.001 0.000 0.238 55 R C 2.244 178.681 176.300 0.229 0.000 1.136 55 R CA 0.989 57.238 56.100 0.249 0.000 0.959 55 R CB -0.249 30.165 30.300 0.190 0.000 0.856 55 R HN 0.237 nan 8.270 nan 0.000 0.437 56 R N 0.148 120.795 120.500 0.244 0.000 2.081 56 R HA -0.150 4.189 4.340 -0.001 0.000 0.235 56 R C 2.118 178.557 176.300 0.232 0.000 1.131 56 R CA 1.471 57.735 56.100 0.272 0.000 0.960 56 R CB -0.252 30.207 30.300 0.265 0.000 0.856 56 R HN 0.176 nan 8.270 nan 0.000 0.436 57 F N 0.125 120.139 119.950 0.106 0.000 2.186 57 F HA -0.225 4.301 4.527 -0.001 0.000 0.299 57 F C 2.001 177.691 175.800 -0.184 0.000 1.090 57 F CA 1.382 59.393 58.000 0.018 0.000 1.307 57 F CB -0.419 38.635 39.000 0.089 0.000 1.019 57 F HN 0.074 nan 8.300 nan 0.000 0.489 58 Y N 0.912 121.057 120.300 -0.259 0.000 2.242 58 Y HA -0.088 4.461 4.550 -0.001 0.000 0.291 58 Y C 2.333 177.930 175.900 -0.505 0.000 1.137 58 Y CA 1.455 59.175 58.100 -0.633 0.000 1.181 58 Y CB -0.559 37.641 38.460 -0.434 0.000 0.989 58 Y HN -0.115 nan 8.280 nan 0.000 0.527 59 R N 0.451 120.624 120.500 -0.545 0.000 2.092 59 R HA -0.138 4.201 4.340 -0.001 0.000 0.231 59 R C 2.448 178.269 176.300 -0.797 0.000 1.119 59 R CA 1.619 57.300 56.100 -0.697 0.000 0.970 59 R CB -0.646 29.328 30.300 -0.543 0.000 0.864 59 R HN 0.558 nan 8.270 nan 0.000 0.440 60 Q N 0.278 119.707 119.800 -0.619 0.000 2.084 60 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 60 Q C 1.827 177.510 176.000 -0.528 0.000 0.978 60 Q CA 1.676 57.202 55.803 -0.461 0.000 0.844 60 Q CB -0.144 28.485 28.738 -0.183 0.000 0.898 60 Q HN 0.306 nan 8.270 nan 0.000 0.426 61 L N -0.137 120.655 121.223 -0.718 0.000 2.042 61 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 61 L C 1.854 178.405 176.870 -0.532 0.000 1.076 61 L CA 1.801 56.259 54.840 -0.637 0.000 0.749 61 L CB -1.013 40.601 42.059 -0.741 0.000 0.893 61 L HN 0.278 nan 8.230 nan 0.000 0.432 62 L N -0.885 119.916 121.223 -0.704 0.000 2.056 62 L HA -0.136 4.203 4.340 -0.001 0.000 0.207 62 L C 2.583 179.169 176.870 -0.474 0.000 1.078 62 L CA 1.218 55.601 54.840 -0.762 0.000 0.749 62 L CB -0.598 40.893 42.059 -0.948 0.000 0.901 62 L HN 0.313 nan 8.230 nan 0.000 0.433 63 L N -0.623 120.338 121.223 -0.436 0.000 2.418 63 L HA -0.012 4.327 4.340 -0.001 0.000 0.218 63 L C 1.745 178.528 176.870 -0.145 0.000 1.125 63 L CA 0.885 55.554 54.840 -0.286 0.000 0.835 63 L CB -0.479 41.340 42.059 -0.401 0.000 0.953 63 L HN 0.378 nan 8.230 nan 0.000 0.454 64 T N -3.051 111.412 114.554 -0.152 0.000 3.215 64 T HA 0.489 4.838 4.350 -0.001 0.000 0.271 64 T C 0.695 175.371 174.700 -0.039 0.000 1.012 64 T CA -0.162 61.896 62.100 -0.070 0.000 0.899 64 T CB 0.131 68.962 68.868 -0.062 0.000 1.089 64 T HN 0.120 nan 8.240 nan 0.000 0.552 65 A N 2.404 125.221 122.820 -0.005 0.000 2.521 65 A HA 0.405 4.724 4.320 -0.001 0.000 0.237 65 A C 0.605 178.207 177.584 0.029 0.000 1.087 65 A CA -0.143 51.925 52.037 0.051 0.000 0.777 65 A CB -0.283 18.831 19.000 0.191 0.000 1.035 65 A HN 0.784 nan 8.150 nan 0.000 0.510 66 D N -0.410 120.001 120.400 0.019 0.000 2.393 66 D HA 0.166 4.805 4.640 -0.001 0.000 0.246 66 D C -0.123 176.181 176.300 0.005 0.000 1.275 66 D CA -0.098 53.908 54.000 0.009 0.000 0.979 66 D CB 0.317 41.121 40.800 0.007 0.000 1.101 66 D HN 0.386 nan 8.370 nan 0.000 0.505 67 D N -0.994 119.408 120.400 0.004 0.000 2.378 67 D HA -0.041 4.598 4.640 -0.001 0.000 0.227 67 D C 1.486 177.783 176.300 -0.005 0.000 1.012 67 D CA 0.299 54.300 54.000 0.002 0.000 0.905 67 D CB -0.154 40.649 40.800 0.005 0.000 0.895 67 D HN 0.348 nan 8.370 nan 0.000 0.532 68 R N -0.079 120.413 120.500 -0.014 0.000 2.241 68 R HA -0.037 4.302 4.340 -0.001 0.000 0.224 68 R C 1.975 178.253 176.300 -0.036 0.000 1.101 68 R CA 0.263 56.349 56.100 -0.024 0.000 0.995 68 R CB -0.083 30.197 30.300 -0.034 0.000 0.870 68 R HN 0.050 nan 8.270 nan 0.000 0.463 69 V N 0.667 120.558 119.914 -0.038 0.000 3.354 69 V HA -0.069 4.050 4.120 -0.001 0.000 0.258 69 V C 1.292 177.384 176.094 -0.004 0.000 1.159 69 V CA 1.011 63.282 62.300 -0.048 0.000 1.125 69 V CB -0.251 31.540 31.823 -0.054 0.000 0.774 69 V HN 0.407 nan 8.190 nan 0.000 0.464 70 N N 1.201 119.903 118.700 0.004 0.000 2.104 70 N HA -0.132 4.607 4.740 -0.001 0.000 0.190 70 N C -1.018 174.498 175.510 0.011 0.000 1.024 70 N CA 1.606 54.663 53.050 0.012 0.000 0.853 70 N CB -0.696 37.797 38.487 0.010 0.000 1.008 70 N HN 0.473 nan 8.380 nan 0.000 0.424 71 P HA 0.176 nan 4.420 nan 0.000 0.240 71 P C 0.634 177.945 177.300 0.019 0.000 1.190 71 P CA 0.494 63.600 63.100 0.010 0.000 0.781 71 P CB 0.173 31.879 31.700 0.010 0.000 0.931 72 C N -0.923 118.394 119.300 0.029 0.000 2.504 72 C HA 0.185 4.644 4.460 -0.001 0.000 0.279 72 C C 1.004 176.051 174.990 0.095 0.000 1.358 72 C CA 0.193 59.256 59.018 0.076 0.000 1.747 72 C CB -0.488 27.288 27.740 0.061 0.000 2.037 72 C HN 0.077 nan 8.230 nan 0.000 0.503 73 I N 1.803 122.406 120.570 0.055 0.000 2.328 73 I HA 0.276 4.445 4.170 -0.001 0.000 0.287 73 I C 1.332 177.435 176.117 -0.023 0.000 1.012 73 I CA -0.070 61.251 61.300 0.034 0.000 1.195 73 I CB 0.368 38.424 38.000 0.092 0.000 1.350 73 I HN 0.235 nan 8.210 nan 0.000 0.464 74 G N 4.585 113.325 108.800 -0.100 0.000 2.623 74 G HA2 0.330 4.289 3.960 -0.001 0.000 0.214 74 G HA3 0.330 4.289 3.960 -0.001 0.000 0.214 74 G C 0.616 175.474 174.900 -0.070 0.000 1.138 74 G CA 0.323 45.365 45.100 -0.096 0.000 0.794 74 G HN 0.732 nan 8.290 nan 0.000 0.535 75 G N -1.349 107.424 108.800 -0.044 0.000 2.732 75 G HA2 0.475 4.434 3.960 -0.001 0.000 0.296 75 G HA3 0.475 4.434 3.960 -0.001 0.000 0.296 75 G C -2.069 172.939 174.900 0.179 0.000 1.448 75 G CA -0.375 44.776 45.100 0.084 0.000 0.911 75 G HN 0.328 nan 8.290 nan 0.000 0.528 76 V N 2.056 122.130 119.914 0.267 0.000 2.577 76 V HA 0.447 4.566 4.120 -0.001 0.000 0.303 76 V C -0.203 175.928 176.094 0.061 0.000 1.042 76 V CA -0.603 61.777 62.300 0.134 0.000 0.872 76 V CB 1.634 33.468 31.823 0.019 0.000 0.998 76 V HN 0.688 nan 8.190 nan 0.000 0.423 77 I N 5.886 126.489 120.570 0.055 0.000 2.325 77 I HA 0.424 4.593 4.170 -0.001 0.000 0.291 77 I C -0.352 175.714 176.117 -0.085 0.000 1.019 77 I CA -0.102 61.151 61.300 -0.077 0.000 1.302 77 I CB 0.819 38.841 38.000 0.036 0.000 1.401 77 I HN 0.330 nan 8.210 nan 0.000 0.485 78 L N 5.499 126.631 121.223 -0.151 0.000 2.330 78 L HA 0.497 4.836 4.340 -0.001 0.000 0.271 78 L C -0.409 176.440 176.870 -0.035 0.000 1.013 78 L CA -0.834 53.948 54.840 -0.098 0.000 0.816 78 L CB 1.865 43.828 42.059 -0.159 0.000 1.287 78 L HN 0.390 nan 8.230 nan 0.000 0.435 79 F N 1.229 121.118 119.950 -0.101 0.000 2.412 79 F HA 0.136 4.663 4.527 -0.001 0.000 0.348 79 F C 1.771 177.558 175.800 -0.022 0.000 1.102 79 F CA 0.112 58.090 58.000 -0.038 0.000 1.196 79 F CB 0.405 39.409 39.000 0.008 0.000 1.144 79 F HN 0.502 nan 8.300 nan 0.000 0.541 80 H N 3.686 122.334 119.070 -0.703 0.000 2.297 80 H HA -0.285 4.270 4.556 -0.001 0.000 0.289 80 H C 1.868 177.100 175.328 -0.160 0.000 1.105 80 H CA 2.659 58.440 56.048 -0.444 0.000 1.219 80 H CB -0.132 29.323 29.762 -0.512 0.000 1.351 80 H HN 0.893 nan 8.280 nan 0.000 0.481 81 E N -0.481 119.653 120.200 -0.109 0.000 2.070 81 E HA -0.156 4.193 4.350 -0.001 0.000 0.197 81 E C 1.994 178.665 176.600 0.119 0.000 1.004 81 E CA 2.084 58.573 56.400 0.148 0.000 0.805 81 E CB -0.032 29.868 29.700 0.334 0.000 0.744 81 E HN 0.525 nan 8.360 nan 0.000 0.451 82 T N 1.427 116.057 114.554 0.128 0.000 2.915 82 T HA -0.136 4.214 4.350 -0.001 0.000 0.269 82 T C 1.726 176.460 174.700 0.057 0.000 1.071 82 T CA 0.931 63.124 62.100 0.154 0.000 1.132 82 T CB -0.198 68.734 68.868 0.107 0.000 0.878 82 T HN 0.155 nan 8.240 nan 0.000 0.479 83 L N 0.203 121.297 121.223 -0.215 0.000 2.201 83 L HA 0.014 4.353 4.340 -0.001 0.000 0.212 83 L C 1.124 177.606 176.870 -0.646 0.000 1.105 83 L CA 1.569 56.120 54.840 -0.481 0.000 0.775 83 L CB -0.426 41.172 42.059 -0.768 0.000 0.913 83 L HN 0.248 nan 8.230 nan 0.000 0.440 84 Y N -1.007 119.238 120.300 -0.092 0.000 2.485 84 Y HA 0.340 4.889 4.550 -0.002 0.000 0.260 84 Y C 0.980 176.829 175.900 -0.085 0.000 1.173 84 Y CA -0.551 57.496 58.100 -0.088 0.000 1.252 84 Y CB -0.279 38.114 38.460 -0.111 0.000 1.123 84 Y HN 0.251 nan 8.280 nan 0.000 0.524 85 Q N 0.450 120.246 119.800 -0.008 0.000 2.180 85 Q HA 0.444 4.783 4.340 -0.001 0.000 0.241 85 Q C -0.522 175.131 176.000 -0.578 0.000 0.970 85 Q CA -0.745 54.962 55.803 -0.161 0.000 0.919 85 Q CB 1.408 30.145 28.738 -0.001 0.000 1.222 85 Q HN 0.102 nan 8.270 nan 0.000 0.482 86 K N 0.181 120.179 120.400 -0.670 0.000 2.316 86 K HA 0.594 4.913 4.320 -0.001 0.000 0.251 86 K C -1.009 175.099 176.600 -0.820 0.000 0.934 86 K CA -0.670 55.179 56.287 -0.730 0.000 0.802 86 K CB 1.903 34.218 32.500 -0.309 0.000 1.171 86 K HN 0.657 nan 8.250 nan 0.000 0.426 87 A N 1.382 123.800 122.820 -0.671 0.000 2.429 87 A HA -0.008 4.311 4.320 -0.001 0.000 0.242 87 A C 0.480 178.019 177.584 -0.076 0.000 1.088 87 A CA 0.052 52.002 52.037 -0.144 0.000 0.784 87 A CB 0.065 19.094 19.000 0.049 0.000 1.038 87 A HN 0.838 nan 8.150 nan 0.000 0.501 88 D N 0.246 120.655 120.400 0.015 0.000 2.149 88 D HA -0.154 4.485 4.640 -0.001 0.000 0.198 88 D C 1.068 177.375 176.300 0.011 0.000 0.990 88 D CA 1.975 55.994 54.000 0.031 0.000 0.839 88 D CB -0.367 40.476 40.800 0.073 0.000 0.948 88 D HN 0.798 nan 8.370 nan 0.000 0.460 89 D N -1.108 119.296 120.400 0.006 0.000 2.348 89 D HA 0.130 4.769 4.640 -0.001 0.000 0.248 89 D C 1.498 177.788 176.300 -0.016 0.000 1.142 89 D CA 0.776 54.776 54.000 0.001 0.000 0.904 89 D CB -0.296 40.509 40.800 0.008 0.000 0.901 89 D HN 0.201 nan 8.370 nan 0.000 0.523 90 G N 0.535 109.313 108.800 -0.036 0.000 2.284 90 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.261 90 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.261 90 G C 0.366 175.223 174.900 -0.072 0.000 0.997 90 G CA 0.226 45.295 45.100 -0.050 0.000 0.621 90 G HN 0.633 nan 8.290 nan 0.000 0.534 91 R N 0.875 121.334 120.500 -0.068 0.000 2.390 91 R HA 0.503 4.842 4.340 -0.001 0.000 0.291 91 R C -2.830 173.383 176.300 -0.146 0.000 1.070 91 R CA -1.915 54.142 56.100 -0.071 0.000 1.014 91 R CB 0.489 30.772 30.300 -0.028 0.000 1.007 91 R HN 0.118 nan 8.270 nan 0.000 0.466 92 P HA -0.043 nan 4.420 nan 0.000 0.265 92 P C 0.125 177.367 177.300 -0.097 0.000 1.193 92 P CA -0.087 62.911 63.100 -0.170 0.000 0.765 92 P CB 0.196 31.847 31.700 -0.083 0.000 0.823 93 F N 3.827 123.735 119.950 -0.069 0.000 2.154 93 F HA -0.122 4.404 4.527 -0.002 0.000 0.301 93 F C -0.468 175.279 175.800 -0.089 0.000 1.087 93 F CA 1.665 59.614 58.000 -0.086 0.000 1.274 93 F CB -2.781 36.156 39.000 -0.105 0.000 1.009 93 F HN 0.399 nan 8.300 nan 0.000 0.485 94 P HA -0.216 nan 4.420 nan 0.000 0.216 94 P C 1.721 179.031 177.300 0.017 0.000 1.150 94 P CA 1.645 64.748 63.100 0.006 0.000 0.837 94 P CB -0.172 31.499 31.700 -0.048 0.000 0.786 95 Q N -0.363 119.449 119.800 0.020 0.000 2.079 95 Q HA -0.109 4.230 4.340 -0.001 0.000 0.200 95 Q C 1.960 177.980 176.000 0.033 0.000 0.974 95 Q CA 1.310 57.125 55.803 0.019 0.000 0.840 95 Q CB -0.410 28.331 28.738 0.005 0.000 0.898 95 Q HN 0.005 nan 8.270 nan 0.000 0.430 96 V N 0.859 120.810 119.914 0.063 0.000 2.287 96 V HA -0.298 3.821 4.120 -0.001 0.000 0.248 96 V C 2.185 178.304 176.094 0.042 0.000 1.053 96 V CA 1.749 64.091 62.300 0.071 0.000 1.027 96 V CB -0.444 31.465 31.823 0.144 0.000 0.646 96 V HN 0.378 nan 8.190 nan 0.000 0.447 97 I N -0.484 120.108 120.570 0.037 0.000 2.163 97 I HA -0.236 3.933 4.170 -0.001 0.000 0.240 97 I C 2.518 178.648 176.117 0.023 0.000 1.081 97 I CA 1.633 62.944 61.300 0.017 0.000 1.353 97 I CB -0.414 37.589 38.000 0.004 0.000 1.054 97 I HN 0.210 nan 8.210 nan 0.000 0.407 98 K N 0.767 121.181 120.400 0.024 0.000 2.103 98 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 98 K C 2.205 178.817 176.600 0.021 0.000 1.048 98 K CA 1.864 58.166 56.287 0.024 0.000 0.930 98 K CB -0.314 32.199 32.500 0.021 0.000 0.716 98 K HN 0.403 nan 8.250 nan 0.000 0.444 99 S N 1.149 116.861 115.700 0.020 0.000 2.442 99 S HA -0.113 4.357 4.470 -0.001 0.000 0.236 99 S C 1.329 175.939 174.600 0.017 0.000 1.007 99 S CA 0.941 59.151 58.200 0.017 0.000 0.965 99 S CB -0.118 63.092 63.200 0.017 0.000 0.773 99 S HN 0.213 nan 8.310 nan 0.000 0.504 100 K N 0.851 121.262 120.400 0.018 0.000 2.469 100 K HA 0.369 4.689 4.320 -0.001 0.000 0.201 100 K C 1.081 177.692 176.600 0.017 0.000 1.028 100 K CA 0.291 56.589 56.287 0.017 0.000 1.170 100 K CB 0.014 32.526 32.500 0.019 0.000 0.874 100 K HN 0.499 nan 8.250 nan 0.000 0.507 101 G N 0.588 109.398 108.800 0.017 0.000 2.175 101 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.244 101 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.244 101 G C 0.333 175.244 174.900 0.018 0.000 0.982 101 G CA -0.262 44.847 45.100 0.015 0.000 0.641 101 G HN 0.512 nan 8.290 nan 0.000 0.527 102 G N -1.154 107.662 108.800 0.026 0.000 2.461 102 G HA2 0.705 4.664 3.960 -0.001 0.000 0.329 102 G HA3 0.705 4.664 3.960 -0.001 0.000 0.329 102 G C -0.355 174.579 174.900 0.056 0.000 1.170 102 G CA -0.103 45.019 45.100 0.036 0.000 0.935 102 G HN 0.878 nan 8.290 nan 0.000 0.492 103 V N 0.284 120.255 119.914 0.095 0.000 2.472 103 V HA 0.370 4.489 4.120 -0.001 0.000 0.290 103 V C 0.123 176.360 176.094 0.238 0.000 1.037 103 V CA -0.632 61.764 62.300 0.160 0.000 0.908 103 V CB 1.605 33.534 31.823 0.177 0.000 0.985 103 V HN 0.481 nan 8.190 nan 0.000 0.454 104 V N 3.554 123.543 119.914 0.124 0.000 2.509 104 V HA 0.781 4.900 4.120 -0.001 0.000 0.284 104 V C 0.723 176.626 176.094 -0.320 0.000 1.047 104 V CA 0.039 62.317 62.300 -0.037 0.000 0.952 104 V CB 1.364 33.135 31.823 -0.087 0.000 0.988 104 V HN 1.020 nan 8.190 nan 0.000 0.469 105 G N 3.194 111.532 108.800 -0.769 0.000 2.569 105 G HA2 0.747 4.707 3.960 -0.001 0.000 0.300 105 G HA3 0.747 4.707 3.960 -0.001 0.000 0.300 105 G C -1.750 172.712 174.900 -0.730 0.000 1.269 105 G CA -0.590 43.614 45.100 -1.493 0.000 0.959 105 G HN 0.597 nan 8.290 nan 0.000 0.478 106 I N -0.004 120.210 120.570 -0.594 0.000 2.534 106 I HA 0.424 4.593 4.170 -0.001 0.000 0.288 106 I C -0.173 175.794 176.117 -0.248 0.000 1.077 106 I CA -1.123 59.915 61.300 -0.437 0.000 1.051 106 I CB 1.993 39.600 38.000 -0.656 0.000 1.234 106 I HN 0.342 nan 8.210 nan 0.000 0.425 107 K N 6.395 126.711 120.400 -0.139 0.000 2.412 107 K HA 0.227 4.546 4.320 -0.001 0.000 0.284 107 K C 0.405 177.003 176.600 -0.004 0.000 1.046 107 K CA 0.293 56.567 56.287 -0.021 0.000 0.999 107 K CB 0.768 33.302 32.500 0.057 0.000 0.941 107 K HN 0.640 nan 8.250 nan 0.000 0.474 108 V N 0.428 120.391 119.914 0.081 0.000 3.477 108 V HA 0.092 4.211 4.120 -0.001 0.000 0.297 108 V C 0.190 176.350 176.094 0.111 0.000 1.433 108 V CA -0.061 62.348 62.300 0.182 0.000 1.052 108 V CB -0.397 31.641 31.823 0.358 0.000 0.895 108 V HN 0.773 nan 8.190 nan 0.000 0.438 109 D N 0.590 120.903 120.400 -0.146 0.000 2.358 109 D HA 0.249 4.888 4.640 -0.001 0.000 0.244 109 D C 0.295 176.378 176.300 -0.360 0.000 1.163 109 D CA -0.401 53.213 54.000 -0.643 0.000 0.945 109 D CB 0.807 40.836 40.800 -1.284 0.000 1.152 109 D HN 0.186 nan 8.370 nan 0.000 0.451 110 K N 0.330 120.487 120.400 -0.405 0.000 2.726 110 K HA 0.408 4.728 4.320 -0.001 0.000 0.209 110 K C 0.057 176.540 176.600 -0.196 0.000 1.082 110 K CA -0.268 55.903 56.287 -0.193 0.000 1.081 110 K CB 0.631 33.069 32.500 -0.104 0.000 0.830 110 K HN 0.735 nan 8.250 nan 0.000 0.470 111 G N 0.764 109.398 108.800 -0.275 0.000 2.712 111 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.683 111 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.683 111 G C -0.452 174.327 174.900 -0.201 0.000 1.320 111 G CA -0.538 44.439 45.100 -0.205 0.000 0.847 111 G HN 0.201 nan 8.290 nan 0.000 0.553 112 V N -1.688 118.145 119.914 -0.136 0.000 2.743 112 V HA 0.910 5.030 4.120 -0.001 0.000 0.301 112 V C 0.875 176.938 176.094 -0.052 0.000 1.057 112 V CA 0.136 62.382 62.300 -0.089 0.000 1.006 112 V CB 1.185 32.971 31.823 -0.061 0.000 1.024 112 V HN 2.291 nan 8.190 nan 0.000 0.473 113 V N 0.145 120.044 119.914 -0.025 0.000 3.007 113 V HA 0.772 4.891 4.120 -0.001 0.000 0.311 113 V C -2.802 173.298 176.094 0.010 0.000 1.120 113 V CA -2.363 59.933 62.300 -0.007 0.000 0.980 113 V CB 1.811 33.632 31.823 -0.003 0.000 1.033 113 V HN 0.847 nan 8.190 nan 0.000 0.429 114 P HA 0.269 nan 4.420 nan 0.000 0.271 114 P C -1.039 176.276 177.300 0.025 0.000 1.216 114 P CA -0.137 62.979 63.100 0.026 0.000 0.776 114 P CB 0.919 32.636 31.700 0.028 0.000 0.881 115 L N 2.928 124.168 121.223 0.027 0.000 2.255 115 L HA 0.387 4.726 4.340 -0.001 0.000 0.289 115 L C 0.722 177.606 176.870 0.024 0.000 1.046 115 L CA -0.856 54.000 54.840 0.026 0.000 0.816 115 L CB -0.127 41.950 42.059 0.028 0.000 1.197 115 L HN 0.438 nan 8.230 nan 0.000 0.427 116 A N 3.283 126.116 122.820 0.021 0.000 2.498 116 A HA 0.473 4.792 4.320 -0.001 0.000 0.239 116 A C 1.211 178.805 177.584 0.016 0.000 1.068 116 A CA 0.517 52.565 52.037 0.018 0.000 0.766 116 A CB -0.254 18.756 19.000 0.016 0.000 1.003 116 A HN 1.478 nan 8.150 nan 0.000 0.497 117 G N 1.069 109.877 108.800 0.014 0.000 2.149 117 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.235 117 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.235 117 G C 0.233 175.140 174.900 0.012 0.000 1.018 117 G CA 0.555 45.662 45.100 0.011 0.000 0.728 117 G HN 1.269 nan 8.290 nan 0.000 0.508 118 T N -0.852 113.712 114.554 0.017 0.000 2.887 118 T HA 0.476 4.825 4.350 -0.001 0.000 0.292 118 T C 0.184 174.898 174.700 0.024 0.000 1.087 118 T CA -0.201 61.912 62.100 0.022 0.000 1.009 118 T CB 1.276 70.158 68.868 0.024 0.000 1.203 118 T HN 0.258 nan 8.240 nan 0.000 0.518 119 N N 0.722 119.441 118.700 0.031 0.000 3.245 119 N HA 0.276 5.015 4.740 -0.001 0.000 0.296 119 N C 0.893 176.410 175.510 0.011 0.000 1.254 119 N CA 0.480 53.546 53.050 0.026 0.000 1.190 119 N CB -0.524 37.991 38.487 0.047 0.000 1.460 119 N HN 0.993 nan 8.380 nan 0.000 0.538 120 G N 1.406 110.211 108.800 0.008 0.000 2.160 120 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.251 120 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.251 120 G C -0.268 174.648 174.900 0.025 0.000 1.008 120 G CA 0.057 45.161 45.100 0.007 0.000 0.724 120 G HN 0.624 nan 8.290 nan 0.000 0.514 121 E N 0.299 120.516 120.200 0.028 0.000 2.318 121 E HA 0.577 4.927 4.350 -0.001 0.000 0.265 121 E C 0.710 177.330 176.600 0.033 0.000 1.069 121 E CA 0.168 56.587 56.400 0.032 0.000 0.893 121 E CB 0.919 30.639 29.700 0.032 0.000 1.076 121 E HN 0.430 nan 8.360 nan 0.000 0.414 122 T N -1.389 113.185 114.554 0.032 0.000 2.930 122 T HA 0.602 4.951 4.350 -0.001 0.000 0.290 122 T C -0.020 174.699 174.700 0.031 0.000 1.052 122 T CA -0.897 61.220 62.100 0.028 0.000 1.017 122 T CB 1.701 70.581 68.868 0.019 0.000 1.137 122 T HN 0.455 nan 8.240 nan 0.000 0.511 123 T N -0.420 114.153 114.554 0.032 0.000 2.762 123 T HA 0.784 5.133 4.350 -0.001 0.000 0.272 123 T C -0.116 174.603 174.700 0.031 0.000 0.982 123 T CA -0.819 61.312 62.100 0.052 0.000 1.013 123 T CB 1.331 70.244 68.868 0.075 0.000 1.309 123 T HN 1.030 nan 8.240 nan 0.000 0.572 124 T N -0.188 114.407 114.554 0.069 0.000 2.876 124 T HA 0.606 4.955 4.350 -0.001 0.000 0.289 124 T C -0.857 173.860 174.700 0.027 0.000 1.014 124 T CA -0.762 61.306 62.100 -0.053 0.000 0.986 124 T CB 1.669 70.358 68.868 -0.299 0.000 1.021 124 T HN 0.871 nan 8.240 nan 0.000 0.458 125 Q N 1.936 121.662 119.800 -0.124 0.000 2.252 125 Q HA 0.774 5.113 4.340 -0.001 0.000 0.256 125 Q C 0.651 176.579 176.000 -0.120 0.000 1.020 125 Q CA -0.759 55.045 55.803 0.001 0.000 0.913 125 Q CB 1.451 30.189 28.738 0.001 0.000 1.286 125 Q HN 1.271 nan 8.270 nan 0.000 0.480 126 G N -0.527 108.347 108.800 0.122 0.000 2.370 126 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.174 126 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.174 126 G C 0.380 175.531 174.900 0.418 0.000 1.002 126 G CA 0.032 45.232 45.100 0.168 0.000 0.730 126 G HN 0.477 nan 8.290 nan 0.000 0.497 127 L N 0.778 122.241 121.223 0.401 0.000 2.313 127 L HA 0.191 4.530 4.340 -0.001 0.000 0.214 127 L C 0.482 177.448 176.870 0.160 0.000 1.119 127 L CA 0.288 55.284 54.840 0.260 0.000 0.809 127 L CB -0.216 41.939 42.059 0.160 0.000 0.933 127 L HN 0.062 nan 8.230 nan 0.000 0.449 128 D N 1.171 121.650 120.400 0.132 0.000 2.417 128 D HA 0.211 4.850 4.640 -0.001 0.000 0.250 128 D C 1.188 177.530 176.300 0.070 0.000 1.166 128 D CA 1.017 55.065 54.000 0.081 0.000 0.881 128 D CB 0.935 41.771 40.800 0.059 0.000 1.164 128 D HN 0.249 nan 8.370 nan 0.000 0.467 129 G N 2.078 110.908 108.800 0.051 0.000 2.225 129 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.267 129 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.267 129 G C 0.936 175.864 174.900 0.046 0.000 1.024 129 G CA 0.528 45.648 45.100 0.033 0.000 0.784 129 G HN 0.501 nan 8.290 nan 0.000 0.507 130 L N 0.681 121.954 121.223 0.083 0.000 2.093 130 L HA 0.174 4.513 4.340 -0.001 0.000 0.208 130 L C 2.703 179.621 176.870 0.080 0.000 1.085 130 L CA 2.923 57.836 54.840 0.122 0.000 0.755 130 L CB -0.736 41.428 42.059 0.176 0.000 0.904 130 L HN 0.349 nan 8.230 nan 0.000 0.435 131 S N -0.736 114.994 115.700 0.051 0.000 2.359 131 S HA -0.209 4.261 4.470 -0.001 0.000 0.224 131 S C 1.838 176.446 174.600 0.013 0.000 1.035 131 S CA 1.604 59.823 58.200 0.032 0.000 1.018 131 S CB -0.182 63.031 63.200 0.021 0.000 0.876 131 S HN 0.590 nan 8.310 nan 0.000 0.448 132 E N 1.126 121.324 120.200 -0.003 0.000 2.047 132 E HA -0.027 4.322 4.350 -0.001 0.000 0.191 132 E C 2.406 178.957 176.600 -0.081 0.000 0.987 132 E CA 1.051 57.431 56.400 -0.032 0.000 0.799 132 E CB -0.245 29.434 29.700 -0.036 0.000 0.752 132 E HN 0.464 nan 8.360 nan 0.000 0.449 133 R N 0.033 120.470 120.500 -0.104 0.000 2.083 133 R HA -0.109 4.230 4.340 -0.001 0.000 0.237 133 R C 2.478 178.636 176.300 -0.236 0.000 1.137 133 R CA 1.509 57.438 56.100 -0.284 0.000 0.951 133 R CB -0.983 29.198 30.300 -0.198 0.000 0.851 133 R HN 0.265 nan 8.270 nan 0.000 0.434 134 C N 0.503 119.815 119.300 0.020 0.000 2.413 134 C HA -0.121 4.338 4.460 -0.001 0.000 0.276 134 C C 3.005 178.036 174.990 0.068 0.000 1.248 134 C CA 0.884 59.981 59.018 0.132 0.000 1.742 134 C CB -1.105 26.709 27.740 0.124 0.000 2.017 134 C HN 0.608 nan 8.230 nan 0.000 0.481 135 A N -0.407 122.421 122.820 0.014 0.000 2.019 135 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 135 A C 2.061 179.649 177.584 0.007 0.000 1.164 135 A CA 2.049 54.095 52.037 0.015 0.000 0.644 135 A CB -0.541 18.460 19.000 0.002 0.000 0.805 135 A HN 0.605 nan 8.150 nan 0.000 0.449 136 Q N -1.168 118.599 119.800 -0.054 0.000 2.049 136 Q HA -0.120 4.219 4.340 -0.001 0.000 0.198 136 Q C 1.691 177.728 176.000 0.062 0.000 0.971 136 Q CA 1.736 57.512 55.803 -0.045 0.000 0.833 136 Q CB -0.551 28.096 28.738 -0.151 0.000 0.896 136 Q HN 0.656 nan 8.270 nan 0.000 0.434 137 Y N 0.574 120.920 120.300 0.077 0.000 2.165 137 Y HA -0.179 4.370 4.550 -0.001 0.000 0.286 137 Y C 2.221 178.128 175.900 0.012 0.000 1.155 137 Y CA 1.585 59.711 58.100 0.042 0.000 1.164 137 Y CB -0.757 37.722 38.460 0.032 0.000 0.978 137 Y HN 0.147 nan 8.280 nan 0.000 0.513 138 K N 0.828 121.335 120.400 0.177 0.000 2.057 138 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 138 K C 1.895 178.541 176.600 0.077 0.000 1.049 138 K CA 1.696 58.045 56.287 0.102 0.000 0.931 138 K CB -0.182 32.366 32.500 0.079 0.000 0.714 138 K HN 0.161 nan 8.250 nan 0.000 0.440 139 K N 0.087 120.532 120.400 0.075 0.000 2.097 139 K HA -0.089 4.231 4.320 -0.001 0.000 0.205 139 K C 0.783 177.425 176.600 0.069 0.000 1.050 139 K CA 1.466 57.789 56.287 0.060 0.000 0.938 139 K CB -0.006 32.525 32.500 0.052 0.000 0.718 139 K HN 0.209 nan 8.250 nan 0.000 0.442 140 D N -0.762 119.698 120.400 0.099 0.000 2.324 140 D HA 0.056 4.696 4.640 -0.001 0.000 0.235 140 D C 0.912 177.222 176.300 0.017 0.000 1.095 140 D CA 0.689 54.742 54.000 0.089 0.000 0.871 140 D CB 0.641 41.543 40.800 0.170 0.000 0.906 140 D HN 0.426 nan 8.370 nan 0.000 0.522 141 G N -0.205 108.608 108.800 0.021 0.000 2.213 141 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.226 141 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.226 141 G C 0.524 175.412 174.900 -0.020 0.000 0.992 141 G CA -0.038 45.059 45.100 -0.005 0.000 0.632 141 G HN 0.596 nan 8.290 nan 0.000 0.511 142 A N 0.162 122.965 122.820 -0.028 0.000 2.327 142 A HA 0.657 4.977 4.320 -0.001 0.000 0.283 142 A C 0.647 178.231 177.584 0.000 0.000 1.127 142 A CA 0.465 52.459 52.037 -0.072 0.000 0.810 142 A CB 0.577 19.484 19.000 -0.155 0.000 1.066 142 A HN 0.107 nan 8.150 nan 0.000 0.492 143 D N 0.106 120.526 120.400 0.032 0.000 2.474 143 D HA 0.222 4.861 4.640 -0.001 0.000 0.213 143 D C -0.510 175.917 176.300 0.212 0.000 1.120 143 D CA 0.808 54.881 54.000 0.122 0.000 0.836 143 D CB 0.403 41.295 40.800 0.155 0.000 1.019 143 D HN 0.523 nan 8.370 nan 0.000 0.507 144 F N -0.122 119.835 119.950 0.012 0.000 2.662 144 F HA 0.798 5.324 4.527 -0.001 0.000 0.312 144 F C -1.257 174.566 175.800 0.039 0.000 1.113 144 F CA -1.555 56.456 58.000 0.019 0.000 0.951 144 F CB 1.099 40.102 39.000 0.005 0.000 1.344 144 F HN -0.188 nan 8.300 nan 0.000 0.462 145 A N 1.662 124.611 122.820 0.214 0.000 2.483 145 A HA 0.897 5.216 4.320 -0.001 0.000 0.286 145 A C -1.558 176.228 177.584 0.338 0.000 1.207 145 A CA -0.912 51.215 52.037 0.150 0.000 0.764 145 A CB 2.108 21.260 19.000 0.254 0.000 1.341 145 A HN 0.844 nan 8.150 nan 0.000 0.428 146 K N 0.535 121.118 120.400 0.305 0.000 2.550 146 K HA 0.332 4.651 4.320 -0.001 0.000 0.252 146 K C -2.511 174.172 176.600 0.138 0.000 0.943 146 K CA -0.276 56.169 56.287 0.264 0.000 0.806 146 K CB 1.853 34.453 32.500 0.168 0.000 1.289 146 K HN 0.819 nan 8.250 nan 0.000 0.435 147 W N 6.408 127.552 121.300 -0.260 0.000 2.884 147 W HA 0.375 5.035 4.660 -0.001 0.000 0.336 147 W C -1.577 174.766 176.519 -0.294 0.000 1.038 147 W CA -0.513 56.521 57.345 -0.519 0.000 1.247 147 W CB 1.220 29.765 29.460 -1.524 0.000 1.351 147 W HN 0.668 nan 8.180 nan 0.000 0.446 148 R N 5.145 125.525 120.500 -0.200 0.000 2.338 148 R HA 0.626 4.965 4.340 -0.001 0.000 0.317 148 R C -1.174 175.062 176.300 -0.106 0.000 0.968 148 R CA -0.013 56.038 56.100 -0.081 0.000 0.849 148 R CB 1.041 31.285 30.300 -0.093 0.000 1.128 148 R HN 0.447 nan 8.270 nan 0.000 0.448 149 C N 3.681 123.004 119.300 0.038 0.000 2.435 149 C HA 0.624 5.083 4.460 -0.001 0.000 0.333 149 C C -0.573 174.433 174.990 0.027 0.000 1.202 149 C CA -0.546 58.504 59.018 0.052 0.000 1.830 149 C CB 1.623 29.436 27.740 0.121 0.000 2.326 149 C HN 0.562 nan 8.230 nan 0.000 0.507 150 V N 4.293 124.219 119.914 0.019 0.000 2.483 150 V HA 0.543 4.662 4.120 -0.001 0.000 0.297 150 V C -0.520 175.591 176.094 0.028 0.000 1.027 150 V CA -0.246 62.066 62.300 0.020 0.000 0.855 150 V CB 1.421 33.249 31.823 0.007 0.000 0.995 150 V HN 0.675 nan 8.190 nan 0.000 0.424 151 L N 4.536 125.778 121.223 0.031 0.000 2.319 151 L HA 0.719 5.058 4.340 -0.001 0.000 0.267 151 L C -0.372 176.516 176.870 0.029 0.000 1.011 151 L CA -0.642 54.214 54.840 0.028 0.000 0.818 151 L CB 2.071 44.143 42.059 0.022 0.000 1.316 151 L HN 0.485 nan 8.230 nan 0.000 0.432 152 K N 1.581 121.996 120.400 0.024 0.000 2.371 152 K HA 0.639 4.958 4.320 -0.001 0.000 0.251 152 K C -1.284 175.314 176.600 -0.005 0.000 0.934 152 K CA -0.364 55.938 56.287 0.025 0.000 0.798 152 K CB 2.344 34.865 32.500 0.035 0.000 1.204 152 K HN 0.354 nan 8.250 nan 0.000 0.427 153 I N 2.088 122.633 120.570 -0.041 0.000 2.365 153 I HA 0.520 4.690 4.170 -0.001 0.000 0.291 153 I C 0.580 176.678 176.117 -0.030 0.000 1.004 153 I CA -0.067 61.167 61.300 -0.110 0.000 1.311 153 I CB 1.363 39.124 38.000 -0.397 0.000 1.401 153 I HN 0.792 nan 8.210 nan 0.000 0.491 154 G N 3.829 112.614 108.800 -0.025 0.000 2.706 154 G HA2 0.218 4.177 3.960 -0.001 0.000 0.307 154 G HA3 0.218 4.177 3.960 -0.001 0.000 0.307 154 G C 0.022 174.885 174.900 -0.061 0.000 1.307 154 G CA -0.249 44.843 45.100 -0.014 0.000 0.790 154 G HN 0.522 nan 8.290 nan 0.000 0.503 155 E N -0.739 119.387 120.200 -0.123 0.000 2.072 155 E HA -0.042 4.307 4.350 -0.001 0.000 0.191 155 E C 1.215 177.556 176.600 -0.430 0.000 0.985 155 E CA 1.831 58.057 56.400 -0.291 0.000 0.801 155 E CB -0.166 29.298 29.700 -0.392 0.000 0.750 155 E HN 0.610 nan 8.360 nan 0.000 0.452 156 H N -0.869 118.207 119.070 0.011 0.000 2.512 156 H HA 0.286 4.841 4.556 -0.001 0.000 0.276 156 H C -0.700 174.636 175.328 0.013 0.000 1.126 156 H CA 0.202 56.258 56.048 0.012 0.000 1.060 156 H CB 0.622 30.390 29.762 0.011 0.000 1.646 156 H HN 0.095 nan 8.280 nan 0.000 0.571 157 T N -1.629 112.966 114.554 0.067 0.000 2.924 157 T HA 0.407 4.756 4.350 -0.001 0.000 0.291 157 T C -2.962 171.756 174.700 0.030 0.000 1.045 157 T CA -2.642 59.489 62.100 0.052 0.000 1.015 157 T CB 2.672 71.562 68.868 0.038 0.000 1.103 157 T HN -0.171 nan 8.240 nan 0.000 0.496 158 P HA 0.209 nan 4.420 nan 0.000 0.271 158 P C 0.175 177.505 177.300 0.051 0.000 1.218 158 P CA -0.246 62.876 63.100 0.036 0.000 0.780 158 P CB 0.594 32.310 31.700 0.027 0.000 0.901 159 S N 1.243 116.972 115.700 0.049 0.000 2.645 159 S HA 0.400 4.869 4.470 -0.001 0.000 0.266 159 S C 1.523 176.146 174.600 0.039 0.000 1.258 159 S CA -0.031 58.198 58.200 0.049 0.000 0.990 159 S CB 0.576 63.801 63.200 0.041 0.000 0.967 159 S HN 0.485 nan 8.310 nan 0.000 0.556 160 A N 0.599 123.441 122.820 0.035 0.000 1.933 160 A HA -0.014 4.305 4.320 -0.001 0.000 0.218 160 A C 2.026 179.625 177.584 0.025 0.000 1.175 160 A CA 1.519 53.573 52.037 0.029 0.000 0.628 160 A CB -1.052 17.964 19.000 0.026 0.000 0.814 160 A HN 0.942 nan 8.150 nan 0.000 0.444 161 L N -0.135 121.103 121.223 0.024 0.000 2.017 161 L HA -0.072 4.267 4.340 -0.001 0.000 0.208 161 L C 2.652 179.537 176.870 0.026 0.000 1.073 161 L CA 2.343 57.197 54.840 0.023 0.000 0.745 161 L CB -0.852 41.220 42.059 0.022 0.000 0.894 161 L HN 0.324 nan 8.230 nan 0.000 0.432 162 A N -0.239 122.598 122.820 0.028 0.000 1.908 162 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 162 A C 2.277 179.876 177.584 0.026 0.000 1.181 162 A CA 2.253 54.308 52.037 0.029 0.000 0.627 162 A CB -0.947 18.071 19.000 0.031 0.000 0.818 162 A HN 0.555 nan 8.150 nan 0.000 0.445 163 I N -1.090 119.493 120.570 0.022 0.000 2.163 163 I HA -0.267 3.903 4.170 -0.001 0.000 0.240 163 I C 2.769 178.892 176.117 0.010 0.000 1.081 163 I CA 1.598 62.906 61.300 0.014 0.000 1.353 163 I CB -0.331 37.676 38.000 0.012 0.000 1.054 163 I HN 0.390 nan 8.210 nan 0.000 0.407 164 M N 0.887 120.495 119.600 0.014 0.000 2.065 164 M HA -0.262 4.217 4.480 -0.001 0.000 0.259 164 M C 2.264 178.573 176.300 0.015 0.000 1.069 164 M CA 2.220 57.528 55.300 0.013 0.000 1.110 164 M CB -0.661 31.950 32.600 0.018 0.000 1.328 164 M HN 0.188 nan 8.290 nan 0.000 0.405 165 E N 0.550 120.763 120.200 0.023 0.000 2.072 165 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 165 E C 1.639 178.257 176.600 0.031 0.000 0.985 165 E CA 1.810 58.228 56.400 0.030 0.000 0.801 165 E CB -0.447 29.275 29.700 0.037 0.000 0.750 165 E HN 0.557 nan 8.360 nan 0.000 0.452 166 N N 0.073 118.792 118.700 0.032 0.000 2.188 166 N HA -0.120 4.619 4.740 -0.001 0.000 0.184 166 N C 1.696 177.208 175.510 0.003 0.000 1.018 166 N CA 1.289 54.365 53.050 0.043 0.000 0.858 166 N CB -0.242 38.272 38.487 0.044 0.000 0.989 166 N HN 0.316 nan 8.380 nan 0.000 0.426 167 A N 1.598 124.404 122.820 -0.025 0.000 1.865 167 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 167 A C 2.123 179.639 177.584 -0.113 0.000 1.191 167 A CA 1.849 53.843 52.037 -0.072 0.000 0.623 167 A CB -0.952 18.011 19.000 -0.061 0.000 0.826 167 A HN 0.330 nan 8.150 nan 0.000 0.444 168 N N -0.574 118.082 118.700 -0.074 0.000 2.104 168 N HA -0.134 4.605 4.740 -0.001 0.000 0.190 168 N C 1.516 176.911 175.510 -0.192 0.000 1.024 168 N CA 1.591 54.576 53.050 -0.107 0.000 0.853 168 N CB -0.294 38.200 38.487 0.011 0.000 1.008 168 N HN 0.173 nan 8.380 nan 0.000 0.424 169 V N 0.186 120.038 119.914 -0.103 0.000 2.453 169 V HA -0.055 4.064 4.120 -0.001 0.000 0.247 169 V C 2.005 177.908 176.094 -0.318 0.000 1.048 169 V CA 1.112 63.338 62.300 -0.123 0.000 1.049 169 V CB -0.314 31.555 31.823 0.076 0.000 0.672 169 V HN 0.349 nan 8.190 nan 0.000 0.457 170 L N -0.033 121.039 121.223 -0.251 0.000 2.083 170 L HA -0.136 4.203 4.340 -0.001 0.000 0.209 170 L C 2.703 179.417 176.870 -0.260 0.000 1.083 170 L CA 1.612 56.286 54.840 -0.276 0.000 0.752 170 L CB -0.742 41.235 42.059 -0.135 0.000 0.899 170 L HN 0.428 nan 8.230 nan 0.000 0.433 171 A N -0.364 122.233 122.820 -0.371 0.000 1.873 171 A HA -0.160 4.159 4.320 -0.001 0.000 0.215 171 A C 2.379 179.653 177.584 -0.517 0.000 1.186 171 A CA 1.074 52.811 52.037 -0.500 0.000 0.616 171 A CB -0.358 18.164 19.000 -0.797 0.000 0.823 171 A HN 0.210 nan 8.150 nan 0.000 0.442 172 R N -1.110 119.076 120.500 -0.524 0.000 2.080 172 R HA -0.199 4.140 4.340 -0.001 0.000 0.236 172 R C 2.143 178.296 176.300 -0.245 0.000 1.137 172 R CA 2.010 57.953 56.100 -0.262 0.000 0.943 172 R CB -1.350 28.852 30.300 -0.163 0.000 0.846 172 R HN 0.803 nan 8.270 nan 0.000 0.431 173 Y N 0.982 120.950 120.300 -0.554 0.000 2.165 173 Y HA -0.176 4.374 4.550 -0.001 0.000 0.286 173 Y C 2.172 177.893 175.900 -0.299 0.000 1.155 173 Y CA 1.415 59.175 58.100 -0.567 0.000 1.164 173 Y CB -0.541 37.221 38.460 -1.163 0.000 0.978 173 Y HN 0.063 nan 8.280 nan 0.000 0.513 174 A N -0.126 122.310 122.820 -0.639 0.000 1.877 174 A HA -0.218 4.101 4.320 -0.001 0.000 0.216 174 A C 2.544 179.932 177.584 -0.326 0.000 1.186 174 A CA 2.058 53.730 52.037 -0.609 0.000 0.620 174 A CB -1.557 17.233 19.000 -0.350 0.000 0.822 174 A HN 0.579 nan 8.150 nan 0.000 0.443 175 S N -0.382 115.200 115.700 -0.197 0.000 2.359 175 S HA -0.163 4.306 4.470 -0.001 0.000 0.224 175 S C 1.905 176.461 174.600 -0.073 0.000 1.035 175 S CA 1.669 59.827 58.200 -0.070 0.000 1.018 175 S CB -0.526 62.681 63.200 0.012 0.000 0.876 175 S HN 0.479 nan 8.310 nan 0.000 0.448 176 I N 0.782 121.293 120.570 -0.097 0.000 2.286 176 I HA -0.199 3.970 4.170 -0.001 0.000 0.248 176 I C 2.572 178.650 176.117 -0.064 0.000 1.115 176 I CA 0.835 62.103 61.300 -0.052 0.000 1.392 176 I CB -0.469 37.514 38.000 -0.027 0.000 1.065 176 I HN 0.426 nan 8.210 nan 0.000 0.418 177 C N 0.369 119.577 119.300 -0.153 0.000 2.432 177 C HA -0.180 4.280 4.460 -0.001 0.000 0.277 177 C C 2.846 177.804 174.990 -0.053 0.000 1.249 177 C CA 0.872 59.824 59.018 -0.110 0.000 1.725 177 C CB -1.098 26.496 27.740 -0.243 0.000 2.028 177 C HN 0.516 nan 8.230 nan 0.000 0.477 178 Q N -0.112 119.650 119.800 -0.064 0.000 2.135 178 Q HA -0.224 4.115 4.340 -0.001 0.000 0.204 178 Q C 2.268 178.272 176.000 0.007 0.000 0.981 178 Q CA 1.141 56.942 55.803 -0.004 0.000 0.856 178 Q CB -0.322 28.433 28.738 0.029 0.000 0.902 178 Q HN 0.661 nan 8.270 nan 0.000 0.425 179 Q N 0.333 120.133 119.800 0.000 0.000 2.234 179 Q HA -0.069 4.271 4.340 -0.001 0.000 0.206 179 Q C 0.836 176.843 176.000 0.011 0.000 0.980 179 Q CA 0.947 56.754 55.803 0.006 0.000 0.869 179 Q CB -0.022 28.720 28.738 0.007 0.000 0.912 179 Q HN 0.412 nan 8.270 nan 0.000 0.436 180 N N -0.972 117.737 118.700 0.016 0.000 2.275 180 N HA 0.130 4.869 4.740 -0.001 0.000 0.236 180 N C 0.236 175.767 175.510 0.036 0.000 1.154 180 N CA 0.618 53.684 53.050 0.026 0.000 0.866 180 N CB 1.359 39.868 38.487 0.036 0.000 1.093 180 N HN 0.267 nan 8.380 nan 0.000 0.515 181 G N 1.350 110.170 108.800 0.033 0.000 2.147 181 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.244 181 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.244 181 G C -0.054 174.881 174.900 0.059 0.000 1.005 181 G CA -0.027 45.099 45.100 0.043 0.000 0.713 181 G HN 0.333 nan 8.290 nan 0.000 0.515 182 I N 0.196 120.800 120.570 0.056 0.000 2.474 182 I HA 0.417 4.586 4.170 -0.001 0.000 0.294 182 I C 0.505 176.661 176.117 0.065 0.000 1.005 182 I CA -1.268 60.078 61.300 0.075 0.000 1.113 182 I CB 2.185 40.233 38.000 0.078 0.000 1.289 182 I HN -0.126 nan 8.210 nan 0.000 0.436 183 V N 8.225 128.206 119.914 0.112 0.000 2.455 183 V HA 0.219 4.338 4.120 -0.001 0.000 0.273 183 V C -2.028 174.127 176.094 0.100 0.000 1.045 183 V CA -1.353 60.998 62.300 0.086 0.000 0.976 183 V CB 0.840 32.712 31.823 0.081 0.000 0.993 183 V HN 0.539 nan 8.190 nan 0.000 0.475 184 P HA 0.353 nan 4.420 nan 0.000 0.286 184 P C -0.573 176.783 177.300 0.093 0.000 1.269 184 P CA -0.275 62.797 63.100 -0.046 0.000 0.787 184 P CB 1.031 32.461 31.700 -0.450 0.000 0.920 185 I N 3.806 124.530 120.570 0.258 0.000 2.301 185 I HA 0.137 4.306 4.170 -0.001 0.000 0.292 185 I C 0.388 176.677 176.117 0.286 0.000 1.046 185 I CA -0.830 60.592 61.300 0.203 0.000 1.282 185 I CB 1.208 39.340 38.000 0.220 0.000 1.409 185 I HN 0.013 nan 8.210 nan 0.000 0.484 186 V N 7.021 127.035 119.914 0.167 0.000 2.408 186 V HA 0.117 4.236 4.120 -0.001 0.000 0.267 186 V C 0.399 176.541 176.094 0.079 0.000 1.047 186 V CA -0.177 62.212 62.300 0.148 0.000 0.937 186 V CB 1.057 32.885 31.823 0.008 0.000 0.999 186 V HN 0.718 nan 8.190 nan 0.000 0.472 187 E N 8.160 128.421 120.200 0.102 0.000 2.437 187 E HA 0.355 4.704 4.350 -0.001 0.000 0.238 187 E C -2.612 174.026 176.600 0.063 0.000 0.969 187 E CA -1.934 54.508 56.400 0.070 0.000 0.759 187 E CB 1.829 31.577 29.700 0.080 0.000 1.283 187 E HN 0.447 nan 8.360 nan 0.000 0.416 188 P HA 0.151 nan 4.420 nan 0.000 0.226 188 P C -0.698 176.624 177.300 0.037 0.000 1.832 188 P CA -0.230 62.887 63.100 0.028 0.000 1.092 188 P CB 0.075 31.771 31.700 -0.006 0.000 1.873 189 E N 2.931 123.158 120.200 0.045 0.000 2.299 189 E HA 0.163 4.512 4.350 -0.001 0.000 0.272 189 E C -0.470 176.160 176.600 0.050 0.000 1.043 189 E CA -0.472 55.960 56.400 0.054 0.000 0.895 189 E CB 0.316 30.048 29.700 0.054 0.000 1.011 189 E HN 0.356 nan 8.360 nan 0.000 0.432 190 I N 6.570 127.174 120.570 0.057 0.000 2.291 190 I HA 0.115 4.284 4.170 -0.001 0.000 0.290 190 I C 0.329 176.491 176.117 0.075 0.000 1.050 190 I CA -0.459 60.871 61.300 0.050 0.000 1.245 190 I CB 0.568 38.588 38.000 0.034 0.000 1.405 190 I HN 0.468 nan 8.210 nan 0.000 0.478 191 L N 8.584 129.855 121.223 0.080 0.000 2.516 191 L HA 0.024 4.363 4.340 -0.001 0.000 0.288 191 L C -1.034 175.946 176.870 0.185 0.000 1.246 191 L CA -0.827 54.086 54.840 0.121 0.000 0.844 191 L CB 0.224 42.349 42.059 0.110 0.000 1.106 191 L HN 0.459 nan 8.230 nan 0.000 0.509 192 P HA 0.033 nan 4.420 nan 0.000 0.240 192 P C -0.314 177.182 177.300 0.326 0.000 1.190 192 P CA 0.061 63.339 63.100 0.296 0.000 0.781 192 P CB 0.057 31.926 31.700 0.281 0.000 0.931 193 D N 0.609 121.222 120.400 0.354 0.000 2.472 193 D HA 0.380 5.019 4.640 -0.001 0.000 0.237 193 D C 1.290 177.758 176.300 0.281 0.000 1.141 193 D CA 1.657 55.852 54.000 0.326 0.000 0.875 193 D CB -0.071 40.893 40.800 0.274 0.000 1.192 193 D HN 0.244 nan 8.370 nan 0.000 0.450 194 G N 1.677 110.580 108.800 0.171 0.000 2.479 194 G HA2 0.032 3.991 3.960 -0.001 0.000 0.686 194 G HA3 0.032 3.991 3.960 -0.001 0.000 0.686 194 G C -0.691 174.184 174.900 -0.041 0.000 1.295 194 G CA -0.305 44.876 45.100 0.135 0.000 0.922 194 G HN 0.595 nan 8.290 nan 0.000 0.582 195 D N -0.618 119.766 120.400 -0.026 0.000 2.587 195 D HA 0.130 4.769 4.640 -0.001 0.000 0.233 195 D C 0.931 177.155 176.300 -0.127 0.000 1.213 195 D CA 0.032 53.963 54.000 -0.115 0.000 0.827 195 D CB -0.721 40.050 40.800 -0.049 0.000 1.006 195 D HN 0.850 nan 8.370 nan 0.000 0.490 196 H N -0.456 118.615 119.070 0.002 0.000 2.607 196 H HA 0.349 4.904 4.556 -0.001 0.000 0.367 196 H C -0.065 175.258 175.328 -0.010 0.000 1.181 196 H CA -0.418 55.628 56.048 -0.004 0.000 1.402 196 H CB 0.876 30.635 29.762 -0.005 0.000 1.474 196 H HN 0.089 nan 8.280 nan 0.000 0.596 197 D N 1.214 121.655 120.400 0.068 0.000 2.466 197 D HA -0.030 4.609 4.640 -0.001 0.000 0.262 197 D C 1.323 177.549 176.300 -0.125 0.000 1.177 197 D CA -0.872 53.132 54.000 0.006 0.000 1.035 197 D CB 0.933 41.800 40.800 0.112 0.000 1.105 197 D HN 0.442 nan 8.370 nan 0.000 0.551 198 L N -0.267 120.635 121.223 -0.536 0.000 2.042 198 L HA -0.104 4.235 4.340 -0.001 0.000 0.210 198 L C 1.967 178.707 176.870 -0.216 0.000 1.076 198 L CA 1.955 56.446 54.840 -0.582 0.000 0.749 198 L CB -0.811 40.538 42.059 -1.183 0.000 0.893 198 L HN 0.352 nan 8.230 nan 0.000 0.432 199 K N -0.620 119.699 120.400 -0.135 0.000 2.148 199 K HA -0.121 4.198 4.320 -0.001 0.000 0.204 199 K C 2.299 178.916 176.600 0.029 0.000 1.050 199 K CA 1.165 57.439 56.287 -0.021 0.000 0.942 199 K CB -0.178 32.327 32.500 0.009 0.000 0.724 199 K HN 0.248 nan 8.250 nan 0.000 0.446 200 R N -0.481 120.036 120.500 0.029 0.000 2.066 200 R HA -0.109 4.230 4.340 -0.001 0.000 0.232 200 R C 2.367 178.695 176.300 0.047 0.000 1.131 200 R CA 1.664 57.787 56.100 0.039 0.000 0.955 200 R CB -0.809 29.515 30.300 0.042 0.000 0.851 200 R HN 0.367 nan 8.270 nan 0.000 0.432 201 C N 0.647 119.980 119.300 0.055 0.000 2.413 201 C HA -0.118 4.341 4.460 -0.001 0.000 0.276 201 C C 2.741 177.756 174.990 0.042 0.000 1.248 201 C CA 1.487 60.519 59.018 0.024 0.000 1.742 201 C CB -0.874 26.920 27.740 0.090 0.000 2.017 201 C HN 0.648 nan 8.230 nan 0.000 0.481 202 Q N -1.638 118.192 119.800 0.050 0.000 2.119 202 Q HA -0.239 4.100 4.340 -0.001 0.000 0.201 202 Q C 2.082 178.142 176.000 0.099 0.000 0.972 202 Q CA 2.039 57.878 55.803 0.060 0.000 0.847 202 Q CB -0.496 28.272 28.738 0.050 0.000 0.903 202 Q HN 0.875 nan 8.270 nan 0.000 0.433 203 Y N 0.054 120.351 120.300 -0.005 0.000 2.200 203 Y HA -0.173 4.376 4.550 -0.001 0.000 0.290 203 Y C 1.941 177.840 175.900 -0.001 0.000 1.137 203 Y CA 1.402 59.503 58.100 0.002 0.000 1.163 203 Y CB 0.006 38.466 38.460 0.000 0.000 0.988 203 Y HN -0.048 nan 8.280 nan 0.000 0.518 204 V N -0.624 119.399 119.914 0.182 0.000 2.358 204 V HA -0.303 3.816 4.120 -0.001 0.000 0.246 204 V C 2.217 178.308 176.094 -0.005 0.000 1.047 204 V CA 2.377 64.718 62.300 0.069 0.000 1.035 204 V CB -1.151 30.699 31.823 0.045 0.000 0.658 204 V HN 0.442 nan 8.190 nan 0.000 0.452 205 T N -0.326 114.232 114.554 0.008 0.000 2.746 205 T HA -0.211 4.139 4.350 -0.001 0.000 0.267 205 T C 1.810 176.501 174.700 -0.015 0.000 1.039 205 T CA 1.688 63.792 62.100 0.008 0.000 1.142 205 T CB -0.247 68.641 68.868 0.033 0.000 0.866 205 T HN 0.592 nan 8.240 nan 0.000 0.444 206 E N 0.443 120.615 120.200 -0.047 0.000 2.110 206 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 206 E C 2.354 178.890 176.600 -0.107 0.000 0.988 206 E CA 0.740 57.095 56.400 -0.074 0.000 0.804 206 E CB 0.037 29.667 29.700 -0.117 0.000 0.745 206 E HN 0.119 nan 8.360 nan 0.000 0.458 207 K N 0.441 120.737 120.400 -0.172 0.000 2.062 207 K HA -0.040 4.280 4.320 -0.001 0.000 0.205 207 K C 2.135 178.697 176.600 -0.063 0.000 1.051 207 K CA 0.488 56.682 56.287 -0.153 0.000 0.941 207 K CB -0.504 31.875 32.500 -0.202 0.000 0.719 207 K HN 0.018 nan 8.250 nan 0.000 0.440 208 V N 1.689 121.579 119.914 -0.040 0.000 2.295 208 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 208 V C 2.365 178.453 176.094 -0.010 0.000 1.049 208 V CA 1.456 63.745 62.300 -0.018 0.000 1.024 208 V CB -0.370 31.449 31.823 -0.008 0.000 0.648 208 V HN 0.196 nan 8.190 nan 0.000 0.447 209 L N -0.169 121.060 121.223 0.010 0.000 2.156 209 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 209 L C 2.674 179.613 176.870 0.115 0.000 1.095 209 L CA 1.213 56.092 54.840 0.065 0.000 0.770 209 L CB -0.744 41.378 42.059 0.104 0.000 0.914 209 L HN 0.368 nan 8.230 nan 0.000 0.439 210 A N 0.235 123.092 122.820 0.062 0.000 1.930 210 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 210 A C 2.526 180.141 177.584 0.052 0.000 1.175 210 A CA 1.615 53.694 52.037 0.070 0.000 0.627 210 A CB -0.491 18.521 19.000 0.019 0.000 0.815 210 A HN 0.383 nan 8.150 nan 0.000 0.443 211 A N -0.597 122.230 122.820 0.010 0.000 1.930 211 A HA 0.077 4.396 4.320 -0.001 0.000 0.217 211 A C 2.206 179.766 177.584 -0.039 0.000 1.175 211 A CA 1.541 53.574 52.037 -0.006 0.000 0.627 211 A CB -0.832 18.160 19.000 -0.013 0.000 0.815 211 A HN 0.331 nan 8.150 nan 0.000 0.443 212 V N -1.337 118.528 119.914 -0.083 0.000 2.255 212 V HA -0.306 3.814 4.120 -0.001 0.000 0.247 212 V C 2.368 178.271 176.094 -0.317 0.000 1.051 212 V CA 2.169 64.334 62.300 -0.225 0.000 1.018 212 V CB -1.053 30.582 31.823 -0.312 0.000 0.641 212 V HN 0.671 nan 8.190 nan 0.000 0.445 213 Y N 0.210 120.494 120.300 -0.025 0.000 2.352 213 Y HA -0.155 4.394 4.550 -0.001 0.000 0.292 213 Y C 2.396 178.293 175.900 -0.005 0.000 1.136 213 Y CA 1.700 59.789 58.100 -0.019 0.000 1.227 213 Y CB -0.307 38.144 38.460 -0.016 0.000 0.991 213 Y HN 0.185 nan 8.280 nan 0.000 0.545 214 K N 0.782 121.231 120.400 0.082 0.000 2.031 214 K HA -0.065 4.254 4.320 -0.001 0.000 0.205 214 K C 2.177 178.797 176.600 0.034 0.000 1.049 214 K CA 1.376 57.698 56.287 0.059 0.000 0.939 214 K CB -0.680 31.846 32.500 0.044 0.000 0.717 214 K HN 0.118 nan 8.250 nan 0.000 0.438 215 A N 0.933 123.754 122.820 0.002 0.000 1.873 215 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 215 A C 2.017 179.611 177.584 0.016 0.000 1.193 215 A CA 1.820 53.865 52.037 0.014 0.000 0.629 215 A CB -0.907 18.057 19.000 -0.060 0.000 0.826 215 A HN 0.305 nan 8.150 nan 0.000 0.447 216 L N 0.097 121.276 121.223 -0.072 0.000 2.081 216 L HA -0.162 4.177 4.340 -0.001 0.000 0.212 216 L C 2.867 179.760 176.870 0.038 0.000 1.080 216 L CA 2.226 57.036 54.840 -0.050 0.000 0.754 216 L CB -1.271 40.729 42.059 -0.099 0.000 0.893 216 L HN 0.529 nan 8.230 nan 0.000 0.433 217 S N -0.864 114.872 115.700 0.060 0.000 2.355 217 S HA -0.176 4.293 4.470 -0.001 0.000 0.222 217 S C 1.692 176.295 174.600 0.005 0.000 1.031 217 S CA 1.357 59.598 58.200 0.067 0.000 0.993 217 S CB -0.178 63.069 63.200 0.079 0.000 0.859 217 S HN 0.453 nan 8.310 nan 0.000 0.453 218 D N 0.514 120.908 120.400 -0.012 0.000 2.182 218 D HA -0.076 4.564 4.640 -0.001 0.000 0.201 218 D C 1.400 177.491 176.300 -0.348 0.000 0.986 218 D CA 1.102 55.028 54.000 -0.122 0.000 0.847 218 D CB -0.467 40.306 40.800 -0.046 0.000 0.942 218 D HN 0.641 nan 8.370 nan 0.000 0.467 219 H N -0.957 117.943 119.070 -0.283 0.000 2.526 219 H HA 0.086 4.641 4.556 -0.001 0.000 0.274 219 H C -0.181 175.005 175.328 -0.238 0.000 0.999 219 H CA 0.136 56.006 56.048 -0.296 0.000 1.157 219 H CB 0.122 29.801 29.762 -0.139 0.000 1.407 219 H HN 0.382 nan 8.280 nan 0.000 0.568 220 H N -0.647 118.492 119.070 0.115 0.000 2.944 220 H HA -0.127 4.429 4.556 -0.001 0.000 0.313 220 H C -0.127 175.261 175.328 0.100 0.000 1.293 220 H CA 0.242 56.344 56.048 0.090 0.000 1.173 220 H CB -2.081 27.724 29.762 0.072 0.000 1.420 220 H HN 0.379 nan 8.280 nan 0.000 0.432 221 I N -2.029 118.638 120.570 0.162 0.000 2.396 221 I HA 0.323 4.492 4.170 -0.001 0.000 0.292 221 I C 0.069 176.290 176.117 0.173 0.000 0.999 221 I CA -0.918 60.461 61.300 0.132 0.000 1.310 221 I CB 0.622 38.648 38.000 0.044 0.000 1.404 221 I HN 0.167 nan 8.210 nan 0.000 0.496 222 Y N 6.975 127.300 120.300 0.041 0.000 2.539 222 Y HA 0.371 4.920 4.550 -0.001 0.000 0.352 222 Y C 0.387 176.311 175.900 0.040 0.000 1.004 222 Y CA -0.529 57.596 58.100 0.042 0.000 1.278 222 Y CB 0.796 39.275 38.460 0.030 0.000 1.136 222 Y HN 0.786 nan 8.280 nan 0.000 0.528 223 L N 3.766 124.854 121.223 -0.225 0.000 2.141 223 L HA -0.145 4.195 4.340 -0.001 0.000 0.209 223 L C 1.639 178.314 176.870 -0.325 0.000 1.094 223 L CA 1.198 55.930 54.840 -0.180 0.000 0.763 223 L CB -0.107 41.924 42.059 -0.046 0.000 0.908 223 L HN 0.576 nan 8.230 nan 0.000 0.437 224 E N 0.200 120.012 120.200 -0.647 0.000 2.204 224 E HA -0.135 4.215 4.350 -0.001 0.000 0.195 224 E C 1.913 178.280 176.600 -0.389 0.000 0.990 224 E CA 1.059 57.160 56.400 -0.498 0.000 0.821 224 E CB -0.258 29.117 29.700 -0.543 0.000 0.750 224 E HN 0.412 nan 8.360 nan 0.000 0.477 225 G N 0.459 108.984 108.800 -0.459 0.000 3.262 225 G HA2 0.020 3.979 3.960 -0.001 0.000 0.228 225 G HA3 0.020 3.979 3.960 -0.001 0.000 0.228 225 G C 0.226 175.082 174.900 -0.073 0.000 1.197 225 G CA 0.473 45.528 45.100 -0.076 0.000 0.819 225 G HN 0.272 nan 8.290 nan 0.000 0.531 226 T N -2.060 112.421 114.554 -0.122 0.000 2.926 226 T HA 0.768 5.117 4.350 -0.001 0.000 0.289 226 T C -0.610 174.026 174.700 -0.106 0.000 1.054 226 T CA -0.865 61.185 62.100 -0.082 0.000 1.015 226 T CB 2.320 71.155 68.868 -0.055 0.000 1.167 226 T HN -0.071 nan 8.240 nan 0.000 0.526 227 L N 0.842 122.011 121.223 -0.090 0.000 2.354 227 L HA 0.695 5.034 4.340 -0.001 0.000 0.264 227 L C -1.071 175.747 176.870 -0.087 0.000 1.008 227 L CA -1.366 53.399 54.840 -0.125 0.000 0.819 227 L CB 2.068 44.023 42.059 -0.173 0.000 1.339 227 L HN 0.563 nan 8.230 nan 0.000 0.420 228 L N 2.289 123.435 121.223 -0.129 0.000 2.322 228 L HA 0.465 4.805 4.340 -0.001 0.000 0.279 228 L C -0.430 176.346 176.870 -0.158 0.000 1.036 228 L CA -0.057 54.715 54.840 -0.114 0.000 0.807 228 L CB 1.276 43.256 42.059 -0.132 0.000 1.226 228 L HN 0.560 nan 8.230 nan 0.000 0.433 229 K N 6.605 126.952 120.400 -0.089 0.000 2.592 229 K HA 0.536 4.855 4.320 -0.001 0.000 0.212 229 K C -2.834 173.755 176.600 -0.018 0.000 1.013 229 K CA -1.505 54.740 56.287 -0.069 0.000 1.034 229 K CB 1.186 33.688 32.500 0.003 0.000 1.292 229 K HN 0.389 nan 8.250 nan 0.000 0.521 230 P HA 0.182 nan 4.420 nan 0.000 0.287 230 P C -1.159 176.254 177.300 0.190 0.000 1.292 230 P CA -0.732 62.399 63.100 0.052 0.000 0.879 230 P CB 0.836 32.540 31.700 0.007 0.000 1.214 231 N N 1.025 119.837 118.700 0.187 0.000 2.492 231 N HA 0.071 4.810 4.740 -0.001 0.000 0.260 231 N C 0.319 175.994 175.510 0.274 0.000 1.215 231 N CA -0.055 53.124 53.050 0.215 0.000 0.923 231 N CB 0.178 38.749 38.487 0.141 0.000 1.092 231 N HN 0.385 nan 8.380 nan 0.000 0.448 232 M N 0.548 120.272 119.600 0.207 0.000 2.219 232 M HA 0.030 4.509 4.480 -0.001 0.000 0.307 232 M C 0.076 176.413 176.300 0.062 0.000 1.116 232 M CA -0.292 55.029 55.300 0.035 0.000 1.181 232 M CB 0.418 32.927 32.600 -0.152 0.000 1.410 232 M HN 0.221 nan 8.290 nan 0.000 0.454 233 V N 1.851 121.786 119.914 0.034 0.000 2.372 233 V HA 0.231 4.351 4.120 -0.001 0.000 0.261 233 V C 0.437 176.520 176.094 -0.018 0.000 1.055 233 V CA -0.234 62.079 62.300 0.021 0.000 0.930 233 V CB -0.238 31.596 31.823 0.018 0.000 1.031 233 V HN 0.991 nan 8.190 nan 0.000 0.479 234 T N 4.197 118.747 114.554 -0.007 0.000 2.916 234 T HA 0.705 5.054 4.350 -0.001 0.000 0.292 234 T C -2.898 171.762 174.700 -0.068 0.000 1.064 234 T CA -2.284 59.789 62.100 -0.044 0.000 1.011 234 T CB 2.644 71.516 68.868 0.007 0.000 1.152 234 T HN 0.359 nan 8.240 nan 0.000 0.510 235 P HA 0.335 nan 4.420 nan 0.000 0.274 235 P C 0.564 177.753 177.300 -0.186 0.000 1.256 235 P CA -0.097 62.894 63.100 -0.182 0.000 0.795 235 P CB 0.067 31.688 31.700 -0.132 0.000 1.038 236 G N -0.782 107.720 108.800 -0.498 0.000 2.594 236 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.243 236 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.243 236 G C 1.058 175.789 174.900 -0.282 0.000 1.229 236 G CA -0.126 44.608 45.100 -0.611 0.000 0.843 236 G HN 0.694 nan 8.290 nan 0.000 0.578 237 H N 1.322 120.198 119.070 -0.325 0.000 2.352 237 H HA -0.147 4.408 4.556 -0.002 0.000 0.299 237 H C 2.286 177.427 175.328 -0.311 0.000 1.097 237 H CA 1.667 57.451 56.048 -0.440 0.000 1.311 237 H CB 0.260 29.523 29.762 -0.833 0.000 1.377 237 H HN 0.458 nan 8.280 nan 0.000 0.504 238 A N 0.131 122.806 122.820 -0.242 0.000 2.387 238 A HA 0.132 4.451 4.320 -0.001 0.000 0.234 238 A C 0.818 178.299 177.584 -0.171 0.000 1.253 238 A CA -0.189 51.727 52.037 -0.200 0.000 0.894 238 A CB -0.554 18.397 19.000 -0.082 0.000 0.963 238 A HN 0.420 nan 8.150 nan 0.000 0.508 239 C N 1.684 120.869 119.300 -0.191 0.000 2.648 239 C HA 0.324 4.783 4.460 -0.001 0.000 0.419 239 C C 2.222 177.155 174.990 -0.096 0.000 1.352 239 C CA 0.850 59.795 59.018 -0.122 0.000 1.816 239 C CB -0.337 27.348 27.740 -0.093 0.000 2.598 239 C HN 0.667 nan 8.230 nan 0.000 0.598 240 T N 2.494 117.006 114.554 -0.069 0.000 3.035 240 T HA 0.032 4.381 4.350 -0.001 0.000 0.259 240 T C 0.715 175.368 174.700 -0.079 0.000 1.078 240 T CA 0.470 62.524 62.100 -0.077 0.000 1.132 240 T CB -0.131 68.696 68.868 -0.067 0.000 0.900 240 T HN 0.861 nan 8.240 nan 0.000 0.480 241 Q N 1.463 121.227 119.800 -0.060 0.000 2.395 241 Q HA 0.227 4.566 4.340 -0.001 0.000 0.271 241 Q C -0.292 175.573 176.000 -0.226 0.000 1.026 241 Q CA 0.368 56.077 55.803 -0.157 0.000 0.900 241 Q CB 0.569 29.220 28.738 -0.145 0.000 1.266 241 Q HN 0.285 nan 8.270 nan 0.000 0.430 242 K N 2.107 122.272 120.400 -0.391 0.000 2.221 242 K HA 0.467 4.786 4.320 -0.001 0.000 0.258 242 K C -0.970 175.266 176.600 -0.606 0.000 0.944 242 K CA -0.424 55.673 56.287 -0.316 0.000 0.823 242 K CB 1.034 33.411 32.500 -0.205 0.000 1.113 242 K HN 0.364 nan 8.250 nan 0.000 0.431 243 F N 0.156 120.044 119.950 -0.103 0.000 2.538 243 F HA 0.247 4.773 4.527 -0.002 0.000 0.325 243 F C 1.068 176.779 175.800 -0.148 0.000 1.066 243 F CA -0.512 57.430 58.000 -0.096 0.000 0.946 243 F CB 1.770 40.726 39.000 -0.073 0.000 1.199 243 F HN 0.460 nan 8.300 nan 0.000 0.473 244 S N -0.396 115.320 115.700 0.026 0.000 2.707 244 S HA 0.289 4.758 4.470 -0.001 0.000 0.276 244 S C 0.664 175.198 174.600 -0.110 0.000 1.179 244 S CA -0.439 57.697 58.200 -0.107 0.000 0.992 244 S CB 0.723 63.903 63.200 -0.034 0.000 1.030 244 S HN 0.724 nan 8.310 nan 0.000 0.554 245 H N -0.044 119.059 119.070 0.054 0.000 2.353 245 H HA -0.003 4.552 4.556 -0.001 0.000 0.300 245 H C 1.888 177.243 175.328 0.044 0.000 1.090 245 H CA 1.636 57.710 56.048 0.044 0.000 1.327 245 H CB -0.022 29.762 29.762 0.037 0.000 1.383 245 H HN 0.538 nan 8.280 nan 0.000 0.508 246 E N 1.060 121.343 120.200 0.139 0.000 2.150 246 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 246 E C 1.850 178.502 176.600 0.086 0.000 0.985 246 E CA 0.922 57.382 56.400 0.100 0.000 0.814 246 E CB 0.030 29.777 29.700 0.079 0.000 0.752 246 E HN 0.594 nan 8.360 nan 0.000 0.466 247 E N -0.023 120.232 120.200 0.092 0.000 2.051 247 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 247 E C 2.293 178.932 176.600 0.065 0.000 0.991 247 E CA 1.058 57.520 56.400 0.104 0.000 0.799 247 E CB -0.183 29.634 29.700 0.196 0.000 0.748 247 E HN 0.272 nan 8.360 nan 0.000 0.449 248 I N 1.226 121.832 120.570 0.060 0.000 2.208 248 I HA -0.317 3.852 4.170 -0.001 0.000 0.245 248 I C 2.516 178.647 176.117 0.023 0.000 1.097 248 I CA 1.133 62.446 61.300 0.022 0.000 1.363 248 I CB -0.285 37.738 38.000 0.038 0.000 1.051 248 I HN 0.112 nan 8.210 nan 0.000 0.413 249 A N 0.024 122.873 122.820 0.048 0.000 1.872 249 A HA -0.221 4.098 4.320 -0.001 0.000 0.214 249 A C 2.246 179.863 177.584 0.055 0.000 1.187 249 A CA 1.596 53.657 52.037 0.041 0.000 0.614 249 A CB -0.536 18.501 19.000 0.061 0.000 0.826 249 A HN 0.353 nan 8.150 nan 0.000 0.442 250 M N 0.415 120.051 119.600 0.061 0.000 2.086 250 M HA -0.032 4.447 4.480 -0.001 0.000 0.261 250 M C 2.159 178.496 176.300 0.062 0.000 1.067 250 M CA 1.765 57.104 55.300 0.065 0.000 1.116 250 M CB -0.677 31.960 32.600 0.062 0.000 1.348 250 M HN 0.373 nan 8.290 nan 0.000 0.407 251 A N -1.211 121.636 122.820 0.044 0.000 1.883 251 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 251 A C 2.222 179.836 177.584 0.050 0.000 1.186 251 A CA 2.435 54.492 52.037 0.034 0.000 0.624 251 A CB -1.454 17.542 19.000 -0.007 0.000 0.822 251 A HN 0.576 nan 8.150 nan 0.000 0.444 252 T N -0.514 114.069 114.554 0.049 0.000 2.708 252 T HA -0.102 4.248 4.350 -0.001 0.000 0.266 252 T C 1.849 176.626 174.700 0.127 0.000 1.037 252 T CA 1.666 63.811 62.100 0.075 0.000 1.146 252 T CB -0.384 68.494 68.868 0.017 0.000 0.865 252 T HN 0.147 nan 8.240 nan 0.000 0.435 253 V N 1.477 121.471 119.914 0.133 0.000 2.667 253 V HA -0.110 4.009 4.120 -0.001 0.000 0.252 253 V C 2.684 178.882 176.094 0.173 0.000 1.065 253 V CA 1.644 64.058 62.300 0.191 0.000 1.083 253 V CB -0.932 31.006 31.823 0.192 0.000 0.692 253 V HN 0.528 nan 8.190 nan 0.000 0.468 254 T N 0.379 115.006 114.554 0.122 0.000 2.904 254 T HA -0.039 4.310 4.350 -0.001 0.000 0.267 254 T C 2.080 176.838 174.700 0.097 0.000 1.059 254 T CA 1.349 63.512 62.100 0.105 0.000 1.137 254 T CB -0.232 68.682 68.868 0.078 0.000 0.879 254 T HN 0.546 nan 8.240 nan 0.000 0.467 255 A N 1.344 124.215 122.820 0.086 0.000 1.898 255 A HA 0.069 4.388 4.320 -0.001 0.000 0.216 255 A C 2.259 179.882 177.584 0.065 0.000 1.181 255 A CA 1.055 53.131 52.037 0.065 0.000 0.620 255 A CB -0.754 18.280 19.000 0.057 0.000 0.819 255 A HN 0.452 nan 8.150 nan 0.000 0.442 256 L N -1.260 120.008 121.223 0.075 0.000 2.056 256 L HA -0.147 4.193 4.340 -0.001 0.000 0.207 256 L C 2.818 179.789 176.870 0.170 0.000 1.078 256 L CA 1.340 56.180 54.840 -0.001 0.000 0.749 256 L CB -0.474 41.481 42.059 -0.174 0.000 0.901 256 L HN 0.327 nan 8.230 nan 0.000 0.433 257 R N -0.039 120.654 120.500 0.322 0.000 2.127 257 R HA -0.135 4.204 4.340 -0.001 0.000 0.238 257 R C 2.296 178.703 176.300 0.178 0.000 1.134 257 R CA 1.170 57.472 56.100 0.336 0.000 0.975 257 R CB -0.162 30.258 30.300 0.200 0.000 0.865 257 R HN 0.330 nan 8.270 nan 0.000 0.447 258 R N -0.741 119.827 120.500 0.114 0.000 2.276 258 R HA -0.024 4.316 4.340 -0.001 0.000 0.203 258 R C 1.523 177.851 176.300 0.046 0.000 1.017 258 R CA 1.550 57.689 56.100 0.065 0.000 1.010 258 R CB 0.274 30.601 30.300 0.045 0.000 0.900 258 R HN 0.350 nan 8.270 nan 0.000 0.469 259 T N -4.514 110.066 114.554 0.044 0.000 3.010 259 T HA 0.190 4.539 4.350 -0.001 0.000 0.252 259 T C 0.501 175.144 174.700 -0.094 0.000 0.963 259 T CA -0.325 61.781 62.100 0.011 0.000 0.952 259 T CB 0.369 69.260 68.868 0.038 0.000 1.182 259 T HN -0.186 nan 8.240 nan 0.000 0.495 260 V N 4.465 124.300 119.914 -0.131 0.000 2.364 260 V HA 0.423 4.542 4.120 -0.001 0.000 0.272 260 V C -2.470 173.571 176.094 -0.089 0.000 1.036 260 V CA -2.101 59.950 62.300 -0.416 0.000 0.880 260 V CB 0.939 32.446 31.823 -0.526 0.000 0.991 260 V HN 0.224 nan 8.190 nan 0.000 0.460 261 P HA 0.129 nan 4.420 nan 0.000 0.268 261 P C -2.010 175.378 177.300 0.146 0.000 1.208 261 P CA -1.022 62.045 63.100 -0.055 0.000 0.777 261 P CB 0.153 31.775 31.700 -0.131 0.000 0.875 262 P HA -0.062 nan 4.420 nan 0.000 0.233 262 P C 0.894 178.213 177.300 0.032 0.000 1.167 262 P CA 0.998 64.078 63.100 -0.033 0.000 0.770 262 P CB -0.295 31.308 31.700 -0.163 0.000 0.837 263 A N -0.334 122.498 122.820 0.021 0.000 2.066 263 A HA 0.009 4.328 4.320 -0.001 0.000 0.218 263 A C 1.163 178.747 177.584 -0.000 0.000 1.157 263 A CA 0.453 52.488 52.037 -0.003 0.000 0.670 263 A CB -1.024 17.957 19.000 -0.033 0.000 0.804 263 A HN 0.043 nan 8.150 nan 0.000 0.453 264 V N 0.813 120.755 119.914 0.047 0.000 2.673 264 V HA 0.003 4.122 4.120 -0.001 0.000 0.303 264 V C 1.677 177.778 176.094 0.012 0.000 1.046 264 V CA 0.915 63.211 62.300 -0.006 0.000 1.126 264 V CB 0.965 32.746 31.823 -0.071 0.000 0.934 264 V HN 0.530 nan 8.190 nan 0.000 0.487 265 T N 3.350 117.833 114.554 -0.118 0.000 2.857 265 T HA 0.192 4.541 4.350 -0.001 0.000 0.266 265 T C 0.652 175.259 174.700 -0.155 0.000 1.048 265 T CA 1.278 63.243 62.100 -0.224 0.000 1.139 265 T CB 0.061 68.638 68.868 -0.485 0.000 0.874 265 T HN 0.979 nan 8.240 nan 0.000 0.455 266 G N 0.289 108.997 108.800 -0.154 0.000 2.576 266 G HA2 0.540 4.500 3.960 -0.001 0.000 0.290 266 G HA3 0.540 4.500 3.960 -0.001 0.000 0.290 266 G C -2.109 172.642 174.900 -0.247 0.000 1.442 266 G CA -0.911 44.103 45.100 -0.143 0.000 0.792 266 G HN 0.332 nan 8.290 nan 0.000 0.491 267 I N -0.125 120.263 120.570 -0.302 0.000 2.447 267 I HA 0.750 4.919 4.170 -0.001 0.000 0.287 267 I C -0.196 175.617 176.117 -0.508 0.000 1.023 267 I CA -0.535 60.483 61.300 -0.469 0.000 1.083 267 I CB 2.438 40.034 38.000 -0.674 0.000 1.245 267 I HN 0.579 nan 8.210 nan 0.000 0.434 268 T N 3.585 117.877 114.554 -0.437 0.000 2.963 268 T HA 0.535 4.884 4.350 -0.001 0.000 0.343 268 T C -0.331 174.243 174.700 -0.210 0.000 1.146 268 T CA -0.357 61.562 62.100 -0.302 0.000 1.016 268 T CB -0.295 68.426 68.868 -0.244 0.000 1.046 268 T HN 0.367 nan 8.240 nan 0.000 0.496 269 F N 3.091 123.041 119.950 -0.000 0.000 2.506 269 F HA 0.416 4.943 4.527 -0.001 0.000 0.351 269 F C 0.870 176.806 175.800 0.225 0.000 1.136 269 F CA -1.166 56.899 58.000 0.107 0.000 1.298 269 F CB 0.375 39.478 39.000 0.171 0.000 1.145 269 F HN 0.569 nan 8.300 nan 0.000 0.593 270 L N -0.050 121.429 121.223 0.426 0.000 2.439 270 L HA 0.548 4.887 4.340 -0.001 0.000 0.259 270 L C 0.818 177.910 176.870 0.369 0.000 1.129 270 L CA -0.240 54.828 54.840 0.378 0.000 0.803 270 L CB 0.728 42.921 42.059 0.222 0.000 1.161 270 L HN 0.614 nan 8.230 nan 0.000 0.462 271 S N -1.375 114.425 115.700 0.168 0.000 2.475 271 S HA 0.321 4.790 4.470 -0.001 0.000 0.224 271 S C 1.429 176.025 174.600 -0.006 0.000 1.042 271 S CA 0.203 58.343 58.200 -0.100 0.000 0.935 271 S CB -0.354 62.560 63.200 -0.475 0.000 0.801 271 S HN 1.763 nan 8.310 nan 0.000 0.509 272 G N 1.090 109.916 108.800 0.044 0.000 2.143 272 G HA2 0.140 4.099 3.960 -0.001 0.000 0.248 272 G HA3 0.140 4.099 3.960 -0.001 0.000 0.248 272 G C 1.037 176.006 174.900 0.115 0.000 0.991 272 G CA 0.372 45.524 45.100 0.086 0.000 0.689 272 G HN 1.822 nan 8.290 nan 0.000 0.522 273 G N -1.617 107.222 108.800 0.064 0.000 2.141 273 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.242 273 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.242 273 G C 0.342 175.320 174.900 0.129 0.000 0.982 273 G CA 0.974 46.144 45.100 0.116 0.000 0.662 273 G HN 1.210 nan 8.290 nan 0.000 0.527 274 Q N 0.862 120.695 119.800 0.055 0.000 2.421 274 Q HA 0.488 4.827 4.340 -0.001 0.000 0.255 274 Q C 1.202 177.189 176.000 -0.022 0.000 1.013 274 Q CA 0.399 56.212 55.803 0.016 0.000 0.895 274 Q CB 0.769 29.486 28.738 -0.035 0.000 1.271 274 Q HN 0.695 nan 8.270 nan 0.000 0.460 275 S N 0.577 116.274 115.700 -0.005 0.000 2.634 275 S HA 0.047 4.516 4.470 -0.001 0.000 0.261 275 S C 0.751 175.314 174.600 -0.062 0.000 1.271 275 S CA -0.594 57.598 58.200 -0.013 0.000 0.985 275 S CB 0.839 64.046 63.200 0.012 0.000 0.968 275 S HN 0.689 nan 8.310 nan 0.000 0.568 276 E N 0.483 120.653 120.200 -0.051 0.000 2.049 276 E HA -0.198 4.151 4.350 -0.001 0.000 0.198 276 E C 2.036 178.590 176.600 -0.077 0.000 1.007 276 E CA 1.567 57.924 56.400 -0.071 0.000 0.809 276 E CB -0.088 29.596 29.700 -0.026 0.000 0.749 276 E HN 0.633 nan 8.360 nan 0.000 0.450 277 E N 0.508 120.689 120.200 -0.033 0.000 2.028 277 E HA -0.151 4.199 4.350 -0.001 0.000 0.190 277 E C 2.084 178.668 176.600 -0.025 0.000 0.984 277 E CA 0.539 56.933 56.400 -0.011 0.000 0.800 277 E CB -0.107 29.614 29.700 0.034 0.000 0.758 277 E HN 0.248 nan 8.360 nan 0.000 0.448 278 E N 0.507 120.700 120.200 -0.011 0.000 2.065 278 E HA -0.245 4.104 4.350 -0.001 0.000 0.201 278 E C 1.975 178.549 176.600 -0.044 0.000 1.016 278 E CA 1.268 57.668 56.400 -0.000 0.000 0.818 278 E CB -0.068 29.665 29.700 0.055 0.000 0.749 278 E HN 0.165 nan 8.360 nan 0.000 0.453 279 A N 0.660 123.425 122.820 -0.093 0.000 1.917 279 A HA -0.230 4.089 4.320 -0.001 0.000 0.219 279 A C 2.405 179.969 177.584 -0.034 0.000 1.182 279 A CA 2.202 54.150 52.037 -0.148 0.000 0.633 279 A CB -0.635 18.090 19.000 -0.459 0.000 0.819 279 A HN 0.260 nan 8.150 nan 0.000 0.448 280 S N -0.167 115.487 115.700 -0.076 0.000 2.356 280 S HA -0.141 4.328 4.470 -0.001 0.000 0.223 280 S C 1.810 176.364 174.600 -0.076 0.000 1.032 280 S CA 1.562 59.669 58.200 -0.155 0.000 1.005 280 S CB -0.541 62.386 63.200 -0.456 0.000 0.867 280 S HN 0.534 nan 8.310 nan 0.000 0.449 281 I N 2.303 122.847 120.570 -0.042 0.000 2.208 281 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 281 I C 2.117 178.157 176.117 -0.129 0.000 1.097 281 I CA 0.949 62.193 61.300 -0.093 0.000 1.363 281 I CB -0.434 37.369 38.000 -0.329 0.000 1.051 281 I HN 0.229 nan 8.210 nan 0.000 0.413 282 N N 0.551 119.197 118.700 -0.089 0.000 2.188 282 N HA -0.161 4.578 4.740 -0.001 0.000 0.184 282 N C 1.813 177.306 175.510 -0.027 0.000 1.018 282 N CA 1.091 54.131 53.050 -0.016 0.000 0.858 282 N CB -0.453 38.039 38.487 0.008 0.000 0.989 282 N HN 0.204 nan 8.380 nan 0.000 0.426 283 L N 1.641 122.865 121.223 0.003 0.000 2.046 283 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 283 L C 1.807 178.710 176.870 0.056 0.000 1.077 283 L CA 1.670 56.530 54.840 0.032 0.000 0.747 283 L CB -1.044 41.086 42.059 0.117 0.000 0.896 283 L HN 0.099 nan 8.230 nan 0.000 0.432 284 N N -0.616 118.123 118.700 0.065 0.000 2.188 284 N HA -0.132 4.607 4.740 -0.001 0.000 0.184 284 N C 1.790 177.345 175.510 0.075 0.000 1.018 284 N CA 1.372 54.481 53.050 0.098 0.000 0.858 284 N CB -0.191 38.397 38.487 0.169 0.000 0.989 284 N HN 0.469 nan 8.380 nan 0.000 0.426 285 A N 0.313 123.166 122.820 0.054 0.000 1.972 285 A HA -0.065 4.254 4.320 -0.001 0.000 0.219 285 A C 2.242 179.865 177.584 0.064 0.000 1.169 285 A CA 0.892 52.967 52.037 0.063 0.000 0.635 285 A CB -0.679 18.370 19.000 0.082 0.000 0.810 285 A HN 0.394 nan 8.150 nan 0.000 0.446 286 I N 0.040 120.638 120.570 0.047 0.000 2.179 286 I HA -0.254 3.916 4.170 -0.001 0.000 0.242 286 I C 1.722 177.904 176.117 0.107 0.000 1.088 286 I CA 1.226 62.561 61.300 0.058 0.000 1.357 286 I CB -0.306 37.687 38.000 -0.012 0.000 1.051 286 I HN 0.356 nan 8.210 nan 0.000 0.409 287 N N 0.684 119.451 118.700 0.112 0.000 2.521 287 N HA -0.074 4.665 4.740 -0.001 0.000 0.188 287 N C 1.171 176.734 175.510 0.089 0.000 1.146 287 N CA 0.655 53.775 53.050 0.116 0.000 0.893 287 N CB 0.194 38.753 38.487 0.119 0.000 0.975 287 N HN 0.450 nan 8.380 nan 0.000 0.451 288 K N -0.163 120.284 120.400 0.078 0.000 2.360 288 K HA 0.114 4.433 4.320 -0.001 0.000 0.196 288 K C 0.344 176.980 176.600 0.061 0.000 1.049 288 K CA -0.211 56.114 56.287 0.063 0.000 1.049 288 K CB 0.550 33.083 32.500 0.055 0.000 0.881 288 K HN 0.006 nan 8.250 nan 0.000 0.542 289 C N 4.226 123.568 119.300 0.071 0.000 2.517 289 C HA 0.031 4.490 4.460 -0.001 0.000 0.403 289 C C -0.839 174.186 174.990 0.058 0.000 1.467 289 C CA -1.473 57.587 59.018 0.069 0.000 1.542 289 C CB 0.312 28.104 27.740 0.086 0.000 2.482 289 C HN 0.351 nan 8.230 nan 0.000 0.610 290 P HA -0.075 nan 4.420 nan 0.000 0.226 290 P C 0.184 177.502 177.300 0.029 0.000 1.146 290 P CA 1.132 64.252 63.100 0.034 0.000 0.773 290 P CB -0.156 31.561 31.700 0.029 0.000 0.772 291 L N -0.459 120.786 121.223 0.038 0.000 2.466 291 L HA 0.174 4.513 4.340 -0.001 0.000 0.257 291 L C 0.879 177.752 176.870 0.006 0.000 1.189 291 L CA -1.370 53.486 54.840 0.026 0.000 0.813 291 L CB -0.143 41.943 42.059 0.046 0.000 1.118 291 L HN -0.141 nan 8.230 nan 0.000 0.471 292 L N 2.334 123.538 121.223 -0.031 0.000 2.477 292 L HA 0.116 4.455 4.340 -0.001 0.000 0.272 292 L C -0.400 176.376 176.870 -0.158 0.000 1.157 292 L CA 0.253 55.041 54.840 -0.087 0.000 0.889 292 L CB -0.383 41.613 42.059 -0.105 0.000 1.158 292 L HN 0.478 nan 8.230 nan 0.000 0.473 293 K N 7.804 128.103 120.400 -0.168 0.000 2.478 293 K HA 0.388 4.707 4.320 -0.001 0.000 0.236 293 K C -1.873 174.460 176.600 -0.445 0.000 1.021 293 K CA -1.251 54.897 56.287 -0.231 0.000 1.010 293 K CB 1.114 33.668 32.500 0.091 0.000 1.331 293 K HN 0.470 nan 8.250 nan 0.000 0.470 294 P HA 0.005 nan 4.420 nan 0.000 0.255 294 P C -1.010 175.907 177.300 -0.637 0.000 1.357 294 P CA -0.012 62.633 63.100 -0.759 0.000 0.839 294 P CB 0.112 31.319 31.700 -0.821 0.000 1.356 295 W N -0.779 120.497 121.300 -0.039 0.000 3.062 295 W HA 0.664 5.324 4.660 -0.001 0.000 0.336 295 W C -0.516 175.970 176.519 -0.055 0.000 1.224 295 W CA -1.646 55.661 57.345 -0.063 0.000 1.159 295 W CB 0.896 30.297 29.460 -0.098 0.000 1.454 295 W HN -0.219 nan 8.180 nan 0.000 0.569 296 A N 1.690 124.622 122.820 0.187 0.000 2.483 296 A HA 0.519 4.838 4.320 -0.001 0.000 0.238 296 A C -0.593 177.048 177.584 0.095 0.000 1.070 296 A CA 0.106 52.201 52.037 0.096 0.000 0.770 296 A CB 0.276 19.274 19.000 -0.004 0.000 1.008 296 A HN 0.639 nan 8.150 nan 0.000 0.497 297 L N 2.516 123.803 121.223 0.108 0.000 2.462 297 L HA 0.360 4.699 4.340 -0.001 0.000 0.255 297 L C 0.267 177.239 176.870 0.171 0.000 1.076 297 L CA -0.096 54.837 54.840 0.156 0.000 0.920 297 L CB 1.203 43.448 42.059 0.310 0.000 1.214 297 L HN 0.909 nan 8.230 nan 0.000 0.472 298 T N 0.981 115.561 114.554 0.044 0.000 2.676 298 T HA 0.683 5.032 4.350 -0.001 0.000 0.269 298 T C -1.158 173.553 174.700 0.018 0.000 0.952 298 T CA -0.347 61.762 62.100 0.014 0.000 1.040 298 T CB 1.189 69.941 68.868 -0.193 0.000 1.352 298 T HN 0.179 nan 8.240 nan 0.000 0.554 299 F N 0.365 120.176 119.950 -0.232 0.000 2.480 299 F HA 0.797 5.323 4.527 -0.001 0.000 0.329 299 F C 0.123 175.690 175.800 -0.388 0.000 1.091 299 F CA -1.057 56.603 58.000 -0.565 0.000 0.972 299 F CB 1.663 39.979 39.000 -1.139 0.000 1.150 299 F HN 0.339 nan 8.300 nan 0.000 0.467 300 S N 3.034 118.669 115.700 -0.108 0.000 2.112 300 S HA 0.414 4.884 4.470 -0.001 0.000 0.151 300 S C -1.630 173.140 174.600 0.284 0.000 1.723 300 S CA -0.387 57.834 58.200 0.036 0.000 1.263 300 S CB -0.607 62.608 63.200 0.025 0.000 1.194 300 S HN 0.514 nan 8.310 nan 0.000 0.419 301 Y N 1.183 121.654 120.300 0.285 0.000 2.323 301 Y HA 0.615 5.164 4.550 -0.001 0.000 0.331 301 Y C 1.237 177.226 175.900 0.149 0.000 1.092 301 Y CA -0.783 57.439 58.100 0.203 0.000 1.150 301 Y CB 1.408 39.974 38.460 0.178 0.000 1.200 301 Y HN 0.503 nan 8.280 nan 0.000 0.472 302 G N 2.350 111.305 108.800 0.258 0.000 2.651 302 G HA2 0.013 3.973 3.960 -0.001 0.000 0.226 302 G HA3 0.013 3.973 3.960 -0.001 0.000 0.226 302 G C 1.450 176.419 174.900 0.116 0.000 1.542 302 G CA -0.122 45.069 45.100 0.152 0.000 0.868 302 G HN 0.537 nan 8.290 nan 0.000 0.588 303 R N 0.471 121.012 120.500 0.068 0.000 2.105 303 R HA -0.034 4.305 4.340 -0.001 0.000 0.239 303 R C 2.659 178.973 176.300 0.024 0.000 1.135 303 R CA 1.162 57.287 56.100 0.043 0.000 0.967 303 R CB -0.300 30.007 30.300 0.012 0.000 0.861 303 R HN 0.339 nan 8.270 nan 0.000 0.442 304 A N 0.060 122.858 122.820 -0.037 0.000 2.239 304 A HA -0.005 4.314 4.320 -0.001 0.000 0.209 304 A C 1.683 179.281 177.584 0.024 0.000 1.171 304 A CA 0.741 52.712 52.037 -0.109 0.000 0.768 304 A CB -0.015 18.714 19.000 -0.452 0.000 0.790 304 A HN 0.206 nan 8.150 nan 0.000 0.478 305 L N -2.204 119.101 121.223 0.136 0.000 2.638 305 L HA 0.131 4.470 4.340 -0.001 0.000 0.232 305 L C 2.187 179.183 176.870 0.211 0.000 1.099 305 L CA 0.329 55.288 54.840 0.198 0.000 0.883 305 L CB 0.227 42.471 42.059 0.309 0.000 1.136 305 L HN 0.349 nan 8.230 nan 0.000 0.492 306 Q N -0.865 119.025 119.800 0.150 0.000 2.353 306 Q HA 0.191 4.531 4.340 -0.001 0.000 0.240 306 Q C 2.251 178.347 176.000 0.160 0.000 0.868 306 Q CA 0.588 56.488 55.803 0.162 0.000 0.944 306 Q CB 0.504 29.346 28.738 0.173 0.000 1.104 306 Q HN 0.436 nan 8.270 nan 0.000 0.531 307 A N 0.998 123.884 122.820 0.110 0.000 1.859 307 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 307 A C 2.203 179.844 177.584 0.096 0.000 1.198 307 A CA 2.175 54.263 52.037 0.085 0.000 0.629 307 A CB -0.797 18.234 19.000 0.052 0.000 0.830 307 A HN 0.255 nan 8.150 nan 0.000 0.446 308 S N -0.273 115.483 115.700 0.094 0.000 2.382 308 S HA -0.030 4.439 4.470 -0.001 0.000 0.228 308 S C 2.272 176.953 174.600 0.135 0.000 1.027 308 S CA 1.198 59.456 58.200 0.097 0.000 0.991 308 S CB -0.531 62.718 63.200 0.081 0.000 0.823 308 S HN 0.827 nan 8.310 nan 0.000 0.469 309 A N 1.539 124.462 122.820 0.172 0.000 1.883 309 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 309 A C 2.092 179.845 177.584 0.281 0.000 1.186 309 A CA 1.378 53.545 52.037 0.218 0.000 0.624 309 A CB -0.810 18.321 19.000 0.219 0.000 0.822 309 A HN 0.405 nan 8.150 nan 0.000 0.444 310 L N 0.025 121.408 121.223 0.267 0.000 2.042 310 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 310 L C 2.311 179.294 176.870 0.188 0.000 1.076 310 L CA 2.653 57.637 54.840 0.240 0.000 0.749 310 L CB -0.625 41.476 42.059 0.071 0.000 0.893 310 L HN 0.544 nan 8.230 nan 0.000 0.432 311 K N -1.253 119.224 120.400 0.128 0.000 2.228 311 K HA 0.005 4.325 4.320 -0.001 0.000 0.202 311 K C 1.848 178.505 176.600 0.096 0.000 1.051 311 K CA 0.960 57.290 56.287 0.073 0.000 0.960 311 K CB -0.019 32.512 32.500 0.052 0.000 0.743 311 K HN 0.328 nan 8.250 nan 0.000 0.458 312 A N 0.273 123.187 122.820 0.156 0.000 1.975 312 A HA -0.076 4.244 4.320 -0.001 0.000 0.215 312 A C 1.778 179.497 177.584 0.224 0.000 1.170 312 A CA 0.658 52.789 52.037 0.157 0.000 0.656 312 A CB -0.752 18.341 19.000 0.154 0.000 0.821 312 A HN 0.660 nan 8.150 nan 0.000 0.449 313 W N 0.459 121.808 121.300 0.080 0.000 2.381 313 W HA 0.130 4.790 4.660 -0.000 0.000 0.321 313 W C 1.626 178.186 176.519 0.068 0.000 1.196 313 W CA 2.197 59.606 57.345 0.107 0.000 1.304 313 W CB -0.793 28.758 29.460 0.151 0.000 1.166 313 W HN 0.755 nan 8.180 nan 0.000 0.473 314 G N -0.588 108.090 108.800 -0.203 0.000 2.155 314 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.257 314 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.257 314 G C 1.367 175.820 174.900 -0.744 0.000 0.983 314 G CA 1.192 46.066 45.100 -0.375 0.000 0.676 314 G HN 1.620 nan 8.290 nan 0.000 0.528 315 G N -1.173 106.604 108.800 -1.704 0.000 2.168 315 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.263 315 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.263 315 G C 0.282 174.774 174.900 -0.680 0.000 0.977 315 G CA 1.225 45.378 45.100 -1.578 0.000 0.659 315 G HN 1.029 nan 8.290 nan 0.000 0.533 316 K N 0.701 120.850 120.400 -0.418 0.000 2.211 316 K HA 0.291 4.610 4.320 -0.001 0.000 0.275 316 K C 1.566 178.313 176.600 0.244 0.000 1.024 316 K CA -0.340 55.923 56.287 -0.040 0.000 0.887 316 K CB 1.195 33.682 32.500 -0.021 0.000 1.084 316 K HN 0.308 nan 8.250 nan 0.000 0.463 317 K N 2.016 122.513 120.400 0.161 0.000 2.209 317 K HA -0.178 4.142 4.320 -0.001 0.000 0.204 317 K C 0.372 177.117 176.600 0.243 0.000 1.048 317 K CA 1.552 57.950 56.287 0.185 0.000 0.940 317 K CB 0.074 32.540 32.500 -0.056 0.000 0.729 317 K HN 0.497 nan 8.250 nan 0.000 0.451 318 E N 1.130 121.427 120.200 0.163 0.000 2.482 318 E HA -0.024 4.325 4.350 -0.001 0.000 0.196 318 E C 0.769 177.466 176.600 0.162 0.000 1.047 318 E CA 0.469 56.952 56.400 0.139 0.000 0.869 318 E CB -0.058 29.693 29.700 0.085 0.000 0.836 318 E HN 0.338 nan 8.360 nan 0.000 0.520 319 N N 0.305 119.140 118.700 0.225 0.000 2.270 319 N HA 0.050 4.789 4.740 -0.001 0.000 0.198 319 N C 1.190 176.859 175.510 0.265 0.000 1.117 319 N CA -0.059 53.128 53.050 0.229 0.000 0.845 319 N CB 0.261 38.897 38.487 0.247 0.000 0.980 319 N HN 0.131 nan 8.380 nan 0.000 0.486 320 L N 1.504 122.897 121.223 0.284 0.000 1.991 320 L HA -0.254 4.085 4.340 -0.001 0.000 0.221 320 L C 1.818 178.757 176.870 0.116 0.000 1.079 320 L CA 1.968 56.931 54.840 0.205 0.000 0.778 320 L CB -0.230 41.948 42.059 0.198 0.000 0.893 320 L HN -0.003 nan 8.230 nan 0.000 0.437 321 K N -0.612 119.853 120.400 0.109 0.000 2.148 321 K HA -0.035 4.284 4.320 -0.001 0.000 0.204 321 K C 2.032 178.682 176.600 0.083 0.000 1.050 321 K CA 1.176 57.509 56.287 0.076 0.000 0.942 321 K CB -0.380 32.160 32.500 0.066 0.000 0.724 321 K HN 0.546 nan 8.250 nan 0.000 0.446 322 A N 1.531 124.414 122.820 0.104 0.000 1.969 322 A HA -0.054 4.265 4.320 -0.001 0.000 0.218 322 A C 2.334 179.989 177.584 0.119 0.000 1.169 322 A CA 1.710 53.808 52.037 0.102 0.000 0.635 322 A CB -0.362 18.701 19.000 0.104 0.000 0.810 322 A HN 0.308 nan 8.150 nan 0.000 0.445 323 A N -0.814 122.094 122.820 0.146 0.000 1.898 323 A HA -0.103 4.216 4.320 -0.001 0.000 0.214 323 A C 2.088 179.748 177.584 0.127 0.000 1.183 323 A CA 1.334 53.470 52.037 0.165 0.000 0.622 323 A CB -0.458 18.678 19.000 0.227 0.000 0.824 323 A HN 0.596 nan 8.150 nan 0.000 0.444 324 Q N -0.497 119.355 119.800 0.086 0.000 2.124 324 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 324 Q C 1.922 177.991 176.000 0.115 0.000 0.977 324 Q CA 1.333 57.195 55.803 0.099 0.000 0.850 324 Q CB -0.130 28.636 28.738 0.047 0.000 0.901 324 Q HN 0.605 nan 8.270 nan 0.000 0.429 325 E N 0.528 120.775 120.200 0.079 0.000 2.077 325 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 325 E C 1.895 178.525 176.600 0.050 0.000 0.989 325 E CA 0.832 57.262 56.400 0.050 0.000 0.800 325 E CB 0.124 29.851 29.700 0.045 0.000 0.746 325 E HN 0.293 nan 8.360 nan 0.000 0.452 326 E N 0.056 120.307 120.200 0.086 0.000 2.110 326 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 326 E C 1.873 178.541 176.600 0.114 0.000 0.988 326 E CA 0.673 57.128 56.400 0.092 0.000 0.804 326 E CB -0.420 29.349 29.700 0.115 0.000 0.745 326 E HN 0.374 nan 8.360 nan 0.000 0.458 327 Y N 0.888 121.196 120.300 0.014 0.000 2.220 327 Y HA -0.124 4.425 4.550 -0.001 0.000 0.291 327 Y C 2.111 178.002 175.900 -0.015 0.000 1.129 327 Y CA 0.881 58.979 58.100 -0.004 0.000 1.161 327 Y CB -0.392 38.053 38.460 -0.026 0.000 0.997 327 Y HN -0.194 nan 8.280 nan 0.000 0.522 328 V N 1.374 121.119 119.914 -0.282 0.000 2.407 328 V HA -0.306 3.813 4.120 -0.001 0.000 0.248 328 V C 2.312 178.275 176.094 -0.218 0.000 1.055 328 V CA 2.200 64.296 62.300 -0.341 0.000 1.049 328 V CB -0.652 31.079 31.823 -0.154 0.000 0.662 328 V HN 0.344 nan 8.190 nan 0.000 0.455 329 K N -0.273 120.060 120.400 -0.112 0.000 2.009 329 K HA -0.186 4.133 4.320 -0.001 0.000 0.210 329 K C 2.473 179.003 176.600 -0.115 0.000 1.049 329 K CA 1.408 57.652 56.287 -0.072 0.000 0.929 329 K CB -0.292 32.198 32.500 -0.017 0.000 0.714 329 K HN 0.258 nan 8.250 nan 0.000 0.440 330 R N 0.364 120.788 120.500 -0.127 0.000 2.096 330 R HA -0.051 4.288 4.340 -0.001 0.000 0.235 330 R C 2.301 178.448 176.300 -0.254 0.000 1.127 330 R CA 1.308 57.318 56.100 -0.151 0.000 0.968 330 R CB -0.663 29.604 30.300 -0.056 0.000 0.861 330 R HN 0.255 nan 8.270 nan 0.000 0.440 331 A N 1.051 123.672 122.820 -0.333 0.000 1.978 331 A HA -0.118 4.201 4.320 -0.001 0.000 0.220 331 A C 2.352 179.804 177.584 -0.220 0.000 1.170 331 A CA 1.089 52.931 52.037 -0.324 0.000 0.636 331 A CB -0.462 18.280 19.000 -0.429 0.000 0.810 331 A HN 0.187 nan 8.150 nan 0.000 0.448 332 L N -1.052 120.062 121.223 -0.182 0.000 2.044 332 L HA -0.144 4.195 4.340 -0.001 0.000 0.205 332 L C 3.149 179.955 176.870 -0.105 0.000 1.075 332 L CA 0.979 55.760 54.840 -0.099 0.000 0.747 332 L CB -0.600 41.425 42.059 -0.057 0.000 0.903 332 L HN 0.425 nan 8.230 nan 0.000 0.435 333 A N 0.353 123.073 122.820 -0.167 0.000 1.892 333 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 333 A C 2.040 179.337 177.584 -0.477 0.000 1.188 333 A CA 2.138 53.978 52.037 -0.328 0.000 0.631 333 A CB -0.657 18.087 19.000 -0.426 0.000 0.822 333 A HN 0.462 nan 8.150 nan 0.000 0.447 334 N N -0.337 118.072 118.700 -0.485 0.000 2.309 334 N HA -0.092 4.647 4.740 -0.001 0.000 0.182 334 N C 1.906 177.287 175.510 -0.216 0.000 1.018 334 N CA 1.310 54.009 53.050 -0.585 0.000 0.876 334 N CB -0.323 37.372 38.487 -1.321 0.000 0.972 334 N HN 0.487 nan 8.380 nan 0.000 0.434 335 S N 0.392 116.060 115.700 -0.053 0.000 2.423 335 S HA 0.086 4.555 4.470 -0.001 0.000 0.231 335 S C 1.860 176.509 174.600 0.082 0.000 1.014 335 S CA 0.474 58.755 58.200 0.134 0.000 0.965 335 S CB 0.053 63.306 63.200 0.088 0.000 0.785 335 S HN 0.213 nan 8.310 nan 0.000 0.495 336 L N 0.435 121.679 121.223 0.036 0.000 2.202 336 L HA 0.222 4.561 4.340 -0.001 0.000 0.205 336 L C 2.857 179.794 176.870 0.111 0.000 1.083 336 L CA 0.859 55.756 54.840 0.095 0.000 0.790 336 L CB -0.575 41.588 42.059 0.173 0.000 0.942 336 L HN 0.345 nan 8.230 nan 0.000 0.452 337 A N 0.052 122.899 122.820 0.045 0.000 2.019 337 A HA -0.243 4.076 4.320 -0.001 0.000 0.219 337 A C 2.326 179.972 177.584 0.102 0.000 1.164 337 A CA 1.602 53.679 52.037 0.066 0.000 0.644 337 A CB -1.067 17.887 19.000 -0.076 0.000 0.805 337 A HN 0.703 nan 8.150 nan 0.000 0.449 338 C N -1.892 117.485 119.300 0.129 0.000 2.539 338 C HA 0.214 4.673 4.460 -0.001 0.000 0.271 338 C C 1.844 176.903 174.990 0.115 0.000 1.412 338 C CA 0.522 59.632 59.018 0.154 0.000 1.729 338 C CB -1.458 26.398 27.740 0.193 0.000 1.739 338 C HN 0.619 nan 8.230 nan 0.000 0.570 339 Q N 0.451 120.312 119.800 0.101 0.000 2.281 339 Q HA 0.286 4.625 4.340 -0.001 0.000 0.215 339 Q C 1.500 177.549 176.000 0.082 0.000 0.867 339 Q CA 0.490 56.342 55.803 0.082 0.000 0.940 339 Q CB 0.635 29.416 28.738 0.070 0.000 1.111 339 Q HN 0.766 nan 8.270 nan 0.000 0.513 340 G N 2.012 110.870 108.800 0.096 0.000 2.198 340 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.257 340 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.257 340 G C 0.388 175.337 174.900 0.082 0.000 1.042 340 G CA 0.585 45.739 45.100 0.090 0.000 0.791 340 G HN 0.266 nan 8.290 nan 0.000 0.502 341 K N -1.083 119.377 120.400 0.099 0.000 2.438 341 K HA 0.236 4.556 4.320 -0.001 0.000 0.205 341 K C 0.270 176.937 176.600 0.111 0.000 1.033 341 K CA -0.649 55.687 56.287 0.081 0.000 1.089 341 K CB 0.632 33.174 32.500 0.071 0.000 0.857 341 K HN 0.369 nan 8.250 nan 0.000 0.522 342 Y N 1.467 121.768 120.300 0.003 0.000 2.359 342 Y HA 0.122 4.671 4.550 -0.001 0.000 0.334 342 Y C -0.325 175.567 175.900 -0.014 0.000 1.058 342 Y CA 0.080 58.175 58.100 -0.009 0.000 1.244 342 Y CB 0.952 39.402 38.460 -0.016 0.000 1.187 342 Y HN -0.200 nan 8.280 nan 0.000 0.510 343 T N 10.207 124.342 114.554 -0.698 0.000 2.801 343 T HA 0.206 4.555 4.350 -0.001 0.000 0.306 343 T C -1.694 172.467 174.700 -0.899 0.000 1.020 343 T CA -1.259 60.484 62.100 -0.596 0.000 0.948 343 T CB 1.125 69.832 68.868 -0.268 0.000 0.962 343 T HN 0.561 nan 8.240 nan 0.000 0.465 344 P HA -0.105 nan 4.420 nan 0.000 0.211 344 P C 0.752 177.899 177.300 -0.255 0.000 1.179 344 P CA 0.664 63.461 63.100 -0.504 0.000 0.910 344 P CB -0.140 31.440 31.700 -0.199 0.000 0.785 345 S N -0.112 115.491 115.700 -0.162 0.000 3.244 345 S HA -0.155 4.314 4.470 -0.001 0.000 0.291 345 S C 1.334 175.894 174.600 -0.066 0.000 0.833 345 S CA 1.188 59.328 58.200 -0.099 0.000 1.348 345 S CB -1.990 61.149 63.200 -0.103 0.000 0.910 345 S HN 0.746 nan 8.310 nan 0.000 0.461 346 G N 2.076 110.852 108.800 -0.040 0.000 2.879 346 G HA2 -0.448 3.511 3.960 -0.001 0.000 0.353 346 G HA3 -0.448 3.511 3.960 -0.001 0.000 0.353 346 G C 0.189 175.085 174.900 -0.007 0.000 1.182 346 G CA 1.439 46.530 45.100 -0.015 0.000 0.957 346 G HN 1.697 nan 8.290 nan 0.000 0.587 347 Q N -1.680 118.116 119.800 -0.008 0.000 3.229 347 Q HA 0.176 4.515 4.340 -0.001 0.000 0.025 347 Q C 0.755 176.770 176.000 0.026 0.000 1.712 347 Q CA 2.137 57.941 55.803 0.002 0.000 0.235 347 Q CB -0.619 28.111 28.738 -0.013 0.000 0.860 347 Q HN 2.799 nan 8.270 nan 0.000 0.322 348 A N -0.195 122.642 122.820 0.028 0.000 6.069 348 A HA -0.215 4.104 4.320 -0.001 0.000 0.278 348 A C 1.113 178.714 177.584 0.027 0.000 2.017 348 A CA 1.744 53.800 52.037 0.032 0.000 0.717 348 A CB -1.835 17.194 19.000 0.047 0.000 1.159 348 A HN 1.805 nan 8.150 nan 0.000 0.378 349 G N -1.396 107.422 108.800 0.029 0.000 2.408 349 G HA2 0.469 4.428 3.960 -0.001 0.000 0.217 349 G HA3 0.469 4.428 3.960 -0.001 0.000 0.217 349 G C 1.233 176.152 174.900 0.032 0.000 1.150 349 G CA 2.192 47.310 45.100 0.030 0.000 0.776 349 G HN 2.818 nan 8.290 nan 0.000 0.542 350 A N -1.564 121.279 122.820 0.038 0.000 3.033 350 A HA 0.386 4.706 4.320 -0.001 0.000 0.262 350 A C 0.676 178.284 177.584 0.040 0.000 1.301 350 A CA 0.229 52.292 52.037 0.045 0.000 0.727 350 A CB -1.764 17.259 19.000 0.038 0.000 1.094 350 A HN 2.069 nan 8.150 nan 0.000 0.374 351 A N 1.387 124.229 122.820 0.036 0.000 2.614 351 A HA 0.567 4.886 4.320 -0.001 0.000 0.231 351 A C 1.457 179.058 177.584 0.028 0.000 1.076 351 A CA 0.933 52.988 52.037 0.031 0.000 0.767 351 A CB -0.283 18.728 19.000 0.019 0.000 1.012 351 A HN 2.630 nan 8.150 nan 0.000 0.512 352 A N 1.141 123.978 122.820 0.029 0.000 2.613 352 A HA 0.299 4.618 4.320 -0.001 0.000 0.230 352 A C 1.206 178.804 177.584 0.023 0.000 1.051 352 A CA 0.883 52.936 52.037 0.027 0.000 0.754 352 A CB -0.099 18.919 19.000 0.030 0.000 0.979 352 A HN 1.212 nan 8.150 nan 0.000 0.510 353 S N -0.259 115.457 115.700 0.026 0.000 2.559 353 S HA 0.098 4.567 4.470 -0.001 0.000 0.226 353 S C 0.633 175.251 174.600 0.029 0.000 1.000 353 S CA -0.056 58.160 58.200 0.027 0.000 0.948 353 S CB -0.041 63.175 63.200 0.027 0.000 0.870 353 S HN 0.825 nan 8.310 nan 0.000 0.497 354 E N 2.757 122.974 120.200 0.029 0.000 2.338 354 E HA 0.182 4.531 4.350 -0.001 0.000 0.272 354 E C -0.209 176.416 176.600 0.043 0.000 1.029 354 E CA -0.353 56.067 56.400 0.034 0.000 0.872 354 E CB 0.644 30.363 29.700 0.031 0.000 1.015 354 E HN 0.321 nan 8.360 nan 0.000 0.417 355 S N 3.923 119.659 115.700 0.061 0.000 2.562 355 S HA 0.075 4.544 4.470 -0.001 0.000 0.281 355 S C 0.767 175.418 174.600 0.085 0.000 1.333 355 S CA -0.448 57.807 58.200 0.091 0.000 1.052 355 S CB 0.652 63.940 63.200 0.147 0.000 0.884 355 S HN 0.607 nan 8.310 nan 0.000 0.506 356 L N 1.132 122.407 121.223 0.085 0.000 2.769 356 L HA 0.388 4.727 4.340 -0.001 0.000 0.240 356 L C 0.219 177.115 176.870 0.043 0.000 1.163 356 L CA -0.357 54.511 54.840 0.047 0.000 0.962 356 L CB -0.218 41.851 42.059 0.017 0.000 1.258 356 L HN 0.647 nan 8.230 nan 0.000 0.513 357 F N 2.161 122.069 119.950 -0.069 0.000 2.571 357 F HA 0.199 4.725 4.527 -0.002 0.000 0.384 357 F C 0.096 175.800 175.800 -0.160 0.000 1.058 357 F CA 0.043 57.950 58.000 -0.154 0.000 1.200 357 F CB 0.422 39.235 39.000 -0.313 0.000 1.077 357 F HN -0.314 nan 8.300 nan 0.000 0.558 358 V N 4.852 124.281 119.914 -0.808 0.000 2.715 358 V HA 0.419 4.538 4.120 -0.001 0.000 0.310 358 V C -0.536 174.905 176.094 -1.089 0.000 1.054 358 V CA -1.021 60.851 62.300 -0.713 0.000 0.928 358 V CB 2.023 33.654 31.823 -0.321 0.000 1.007 358 V HN 0.787 nan 8.190 nan 0.000 0.437 359 S N 2.178 117.454 115.700 -0.706 0.000 2.475 359 S HA 0.376 4.846 4.470 -0.001 0.000 0.281 359 S C -0.010 174.488 174.600 -0.170 0.000 1.198 359 S CA -0.767 57.169 58.200 -0.440 0.000 1.063 359 S CB 0.285 63.404 63.200 -0.135 0.000 0.972 359 S HN 0.702 nan 8.310 nan 0.000 0.486 360 N N 2.266 120.908 118.700 -0.097 0.000 2.920 360 N HA 0.097 4.836 4.740 -0.001 0.000 0.310 360 N C -0.081 175.483 175.510 0.090 0.000 1.384 360 N CA -0.011 53.026 53.050 -0.021 0.000 1.083 360 N CB 0.147 38.603 38.487 -0.052 0.000 1.389 360 N HN 0.811 nan 8.380 nan 0.000 0.521 361 H N 0.592 119.676 119.070 0.024 0.000 3.542 361 H HA 0.539 5.094 4.556 -0.001 0.000 0.159 361 H C -0.186 175.171 175.328 0.049 0.000 1.583 361 H CA -0.294 55.776 56.048 0.036 0.000 1.628 361 H CB 0.104 29.893 29.762 0.045 0.000 0.792 361 H HN 0.053 nan 8.280 nan 0.000 0.810 362 A N 0.952 123.345 122.820 -0.711 0.000 2.671 362 A HA 0.477 4.796 4.320 -0.001 0.000 0.306 362 A C -1.373 176.119 177.584 -0.154 0.000 1.473 362 A CA 0.307 52.072 52.037 -0.454 0.000 1.155 362 A CB -1.913 16.742 19.000 -0.576 0.000 1.123 362 A HN 0.535 nan 8.150 nan 0.000 0.545 363 Y N 0.000 120.200 120.300 -0.167 0.000 2.660 363 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 363 Y CA 0.000 58.021 58.100 -0.131 0.000 1.940 363 Y CB 0.000 38.393 38.460 -0.111 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758