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 1ex5_1_B DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVAPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFISN 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 0.000 177.383 177.300 0.139 0.000 1.155 1 P CA 0.000 63.139 63.100 0.066 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 H N -2.580 116.538 119.070 0.081 0.000 3.046 2 H HA 0.324 nan 4.556 nan 0.000 0.361 2 H C -0.115 175.246 175.328 0.055 0.000 1.235 2 H CA -0.512 55.567 56.048 0.052 0.000 1.146 2 H CB 0.927 30.698 29.762 0.014 0.000 1.859 2 H HN 0.160 8.281 8.280 -0.266 0.000 0.548 3 S N 1.956 117.733 115.700 0.129 0.000 3.188 3 S HA -0.416 nan 4.470 nan 0.000 0.386 3 S C -0.112 174.382 174.600 -0.177 0.000 1.172 3 S CA 1.108 59.317 58.200 0.015 0.000 0.925 3 S CB 0.305 63.503 63.200 -0.003 0.000 0.620 3 S HN 0.532 8.937 8.310 0.158 0.000 0.450 4 H N 1.477 120.522 119.070 -0.043 0.000 3.726 4 H HA 0.061 nan 4.556 nan 0.000 0.461 4 H C -2.140 173.133 175.328 -0.092 0.000 1.716 4 H CA -1.153 54.848 56.048 -0.080 0.000 1.671 4 H CB 0.636 30.314 29.762 -0.140 0.000 2.489 4 H HN 0.179 8.476 8.280 0.028 0.000 0.539 5 P HA 0.078 nan 4.420 nan 0.000 0.269 5 P C -0.939 176.348 177.300 -0.023 0.000 1.263 5 P CA 0.083 63.176 63.100 -0.012 0.000 0.813 5 P CB 0.462 32.148 31.700 -0.023 0.000 0.868 6 A N 5.156 127.953 122.820 -0.040 0.000 1.898 6 A HA -0.211 nan 4.320 nan 0.000 0.216 6 A C -0.768 176.789 177.584 -0.045 0.000 1.181 6 A CA 1.804 53.812 52.037 -0.048 0.000 0.620 6 A CB 0.337 19.309 19.000 -0.047 0.000 0.819 6 A HN 0.458 8.586 8.150 -0.037 0.000 0.442 7 L N -4.401 116.786 121.223 -0.061 0.000 2.341 7 L HA 0.209 nan 4.340 nan 0.000 0.267 7 L C 0.341 177.153 176.870 -0.097 0.000 1.009 7 L CA -1.188 53.600 54.840 -0.087 0.000 0.819 7 L CB 3.013 44.990 42.059 -0.136 0.000 1.323 7 L HN -0.888 7.305 8.230 -0.061 0.000 0.425 8 T N -2.099 112.402 114.554 -0.089 0.000 2.882 8 T HA 0.444 nan 4.350 nan 0.000 0.287 8 T C -0.500 174.134 174.700 -0.109 0.000 1.014 8 T CA -2.392 59.660 62.100 -0.079 0.000 1.049 8 T CB -0.077 68.757 68.868 -0.057 0.000 1.001 8 T HN 0.456 9.024 8.240 -0.080 -0.376 0.525 9 P HA -0.172 nan 4.420 nan 0.000 0.219 9 P C 1.654 178.898 177.300 -0.093 0.000 1.146 9 P CA 2.677 65.719 63.100 -0.097 0.000 0.808 9 P CB 0.022 31.687 31.700 -0.058 0.000 0.779 10 E N -2.378 117.779 120.200 -0.072 0.000 2.047 10 E HA -0.260 nan 4.350 nan 0.000 0.191 10 E C 2.571 179.130 176.600 -0.068 0.000 0.987 10 E CA 3.526 59.893 56.400 -0.056 0.000 0.799 10 E CB -0.907 28.769 29.700 -0.041 0.000 0.752 10 E HN 0.526 8.818 8.360 -0.065 0.030 0.449 11 Q N -0.837 118.912 119.800 -0.085 0.000 2.124 11 Q HA -0.328 nan 4.340 nan 0.000 0.202 11 Q C 2.470 178.387 176.000 -0.138 0.000 0.977 11 Q CA 2.983 58.733 55.803 -0.089 0.000 0.850 11 Q CB -0.114 28.570 28.738 -0.090 0.000 0.901 11 Q HN -0.479 7.662 8.270 -0.085 0.078 0.429 12 K N -0.557 119.696 120.400 -0.245 0.000 2.032 12 K HA -0.388 nan 4.320 nan 0.000 0.209 12 K C 2.085 178.600 176.600 -0.141 0.000 1.048 12 K CA 3.505 59.524 56.287 -0.447 0.000 0.927 12 K CB -0.317 31.843 32.500 -0.566 0.000 0.712 12 K HN -0.090 7.952 8.250 -0.223 0.074 0.441 13 K N -0.977 119.375 120.400 -0.081 0.000 2.032 13 K HA -0.378 nan 4.320 nan 0.000 0.209 13 K C 1.779 178.373 176.600 -0.010 0.000 1.048 13 K CA 3.421 59.693 56.287 -0.026 0.000 0.927 13 K CB -0.141 32.339 32.500 -0.034 0.000 0.712 13 K HN -0.345 7.843 8.250 -0.105 0.000 0.441 14 E N -0.498 119.694 120.200 -0.013 0.000 2.049 14 E HA -0.345 nan 4.350 nan 0.000 0.198 14 E C 2.348 178.971 176.600 0.039 0.000 1.007 14 E CA 3.242 59.646 56.400 0.007 0.000 0.809 14 E CB -0.217 29.485 29.700 0.003 0.000 0.749 14 E HN -0.708 7.633 8.360 -0.033 0.000 0.450 15 L N -2.096 119.167 121.223 0.066 0.000 2.012 15 L HA -0.438 nan 4.340 nan 0.000 0.210 15 L C 1.925 178.891 176.870 0.160 0.000 1.073 15 L CA 3.218 58.138 54.840 0.134 0.000 0.748 15 L CB -0.391 41.792 42.059 0.206 0.000 0.891 15 L HN -0.351 7.899 8.230 0.033 0.000 0.431 16 S N -1.053 114.747 115.700 0.167 0.000 2.353 16 S HA -0.487 nan 4.470 nan 0.000 0.222 16 S C 2.323 176.848 174.600 -0.125 0.000 1.035 16 S CA 3.562 61.775 58.200 0.020 0.000 1.025 16 S CB -0.199 62.955 63.200 -0.077 0.000 0.902 16 S HN -0.273 8.157 8.310 0.200 0.000 0.440 17 D N 1.840 122.189 120.400 -0.085 0.000 2.103 17 D HA -0.345 nan 4.640 nan 0.000 0.190 17 D C 2.456 178.778 176.300 0.036 0.000 0.997 17 D CA 3.468 57.437 54.000 -0.053 0.000 0.833 17 D CB -0.366 40.421 40.800 -0.021 0.000 0.961 17 D HN -0.164 8.179 8.370 -0.046 0.000 0.447 18 I N -0.783 119.824 120.570 0.060 0.000 2.142 18 I HA -0.538 nan 4.170 nan 0.000 0.240 18 I C 1.827 177.987 176.117 0.071 0.000 1.078 18 I CA 3.868 65.213 61.300 0.074 0.000 1.343 18 I CB -0.220 37.834 38.000 0.090 0.000 1.046 18 I HN -0.296 7.947 8.210 0.054 0.000 0.405 19 A N -1.304 121.584 122.820 0.113 0.000 1.978 19 A HA -0.379 nan 4.320 nan 0.000 0.220 19 A C 2.108 179.728 177.584 0.059 0.000 1.170 19 A CA 3.162 55.242 52.037 0.071 0.000 0.636 19 A CB -0.788 18.287 19.000 0.124 0.000 0.810 19 A HN 0.411 8.645 8.150 0.139 0.000 0.448 20 H N -2.740 116.304 119.070 -0.044 0.000 2.470 20 H HA -0.049 nan 4.556 nan 0.000 0.289 20 H C 1.647 176.944 175.328 -0.051 0.000 1.033 20 H CA 2.352 58.375 56.048 -0.043 0.000 1.331 20 H CB -0.322 29.429 29.762 -0.019 0.000 1.414 20 H HN -0.248 8.257 8.280 0.416 0.024 0.545 21 R N -1.550 118.995 120.500 0.076 0.000 2.090 21 R HA -0.188 nan 4.340 nan 0.000 0.228 21 R C 2.107 178.385 176.300 -0.037 0.000 1.110 21 R CA 2.646 58.759 56.100 0.021 0.000 0.973 21 R CB 0.312 30.627 30.300 0.026 0.000 0.869 21 R HN -0.509 7.710 8.270 0.096 0.108 0.440 22 I N -0.529 119.987 120.570 -0.090 0.000 2.113 22 I HA -0.332 nan 4.170 nan 0.000 0.238 22 I C 1.711 177.712 176.117 -0.192 0.000 1.070 22 I CA 3.541 64.732 61.300 -0.181 0.000 1.332 22 I CB 0.292 38.086 38.000 -0.344 0.000 1.044 22 I HN -0.558 7.607 8.210 -0.075 0.000 0.402 23 V N -7.175 112.624 119.914 -0.192 0.000 3.413 23 V HA 0.112 nan 4.120 nan 0.000 0.344 23 V C -0.176 175.840 176.094 -0.130 0.000 1.225 23 V CA -2.180 60.006 62.300 -0.190 0.000 1.324 23 V CB -2.560 29.143 31.823 -0.199 0.000 1.161 23 V HN -0.713 7.367 8.190 -0.183 0.000 0.432 24 A N 1.989 124.751 122.820 -0.097 0.000 2.483 24 A HA 0.231 nan 4.320 nan 0.000 0.238 24 A C -1.425 176.126 177.584 -0.054 0.000 1.070 24 A CA -1.928 50.076 52.037 -0.055 0.000 0.770 24 A CB -0.610 18.370 19.000 -0.033 0.000 1.008 24 A HN -0.756 7.228 8.150 -0.103 0.104 0.497 25 P HA -0.198 nan 4.420 nan 0.000 0.262 25 P C -0.172 177.126 177.300 -0.004 0.000 1.199 25 P CA 1.215 64.308 63.100 -0.013 0.000 0.763 25 P CB -0.698 31.002 31.700 -0.000 0.000 0.790 26 G N 4.549 113.354 108.800 0.007 0.000 2.213 26 G HA2 -0.455 nan 3.960 nan 0.000 0.236 26 G HA3 -0.455 nan 3.960 nan 0.000 0.236 26 G C -0.870 174.045 174.900 0.026 0.000 0.991 26 G CA -0.051 45.066 45.100 0.030 0.000 0.629 26 G HN 0.174 8.468 8.290 0.007 0.000 0.517 27 K N 1.898 122.274 120.400 -0.041 0.000 2.139 27 K HA 0.854 nan 4.320 nan 0.000 0.243 27 K C -1.284 175.121 176.600 -0.325 0.000 0.983 27 K CA -1.174 55.050 56.287 -0.104 0.000 0.890 27 K CB 2.107 34.545 32.500 -0.104 0.000 1.090 27 K HN -0.072 8.072 8.250 -0.057 0.072 0.445 28 G N -1.816 106.651 108.800 -0.555 0.000 2.721 28 G HA2 0.752 nan 3.960 nan 0.000 0.296 28 G HA3 0.752 nan 3.960 nan 0.000 0.296 28 G C -2.837 171.613 174.900 -0.751 0.000 1.383 28 G CA -0.727 43.574 45.100 -1.332 0.000 0.788 28 G HN 0.037 8.143 8.290 -0.306 0.000 0.500 29 I N -1.117 119.039 120.570 -0.689 0.000 2.474 29 I HA 0.572 nan 4.170 nan 0.000 0.294 29 I C -2.151 173.989 176.117 0.038 0.000 1.005 29 I CA -1.262 59.917 61.300 -0.201 0.000 1.113 29 I CB 3.563 41.479 38.000 -0.140 0.000 1.289 29 I HN 0.312 7.820 8.210 -0.990 0.109 0.436 30 L N 6.187 127.485 121.223 0.125 0.000 2.265 30 L HA 0.457 nan 4.340 nan 0.000 0.289 30 L C -2.273 174.681 176.870 0.139 0.000 1.033 30 L CA -1.945 53.007 54.840 0.186 0.000 0.814 30 L CB 1.970 44.138 42.059 0.183 0.000 1.203 30 L HN 0.146 8.434 8.230 0.097 0.000 0.423 31 A N 8.121 131.033 122.820 0.153 0.000 2.506 31 A HA 0.354 nan 4.320 nan 0.000 0.320 31 A C -1.192 176.439 177.584 0.080 0.000 1.424 31 A CA -0.855 51.253 52.037 0.119 0.000 1.044 31 A CB -0.252 18.830 19.000 0.138 0.000 1.140 31 A HN 0.559 8.717 8.150 0.199 0.111 0.538 32 A N 3.000 125.844 122.820 0.040 0.000 2.793 32 A HA 0.377 nan 4.320 nan 0.000 0.301 32 A C -1.591 176.010 177.584 0.028 0.000 1.172 32 A CA -0.816 51.218 52.037 -0.004 0.000 0.973 32 A CB 0.822 19.768 19.000 -0.091 0.000 1.164 32 A HN -0.130 8.043 8.150 0.039 0.000 0.542 33 D N -3.003 117.444 120.400 0.078 0.000 2.722 33 D HA -0.019 nan 4.640 nan 0.000 0.239 33 D C -0.749 175.675 176.300 0.207 0.000 1.249 33 D CA -0.572 53.529 54.000 0.167 0.000 0.830 33 D CB -0.455 40.419 40.800 0.123 0.000 1.025 33 D HN -0.248 8.095 8.370 0.073 0.071 0.486 34 E N -0.954 119.294 120.200 0.081 0.000 2.344 34 E HA 0.072 nan 4.350 nan 0.000 0.270 34 E C 0.657 177.188 176.600 -0.115 0.000 1.021 34 E CA -0.557 55.860 56.400 0.028 0.000 0.887 34 E CB -0.063 29.637 29.700 0.001 0.000 0.997 34 E HN -0.131 8.178 8.360 0.041 0.076 0.429 35 S N 3.955 119.654 115.700 -0.001 0.000 2.589 35 S HA -0.045 nan 4.470 nan 0.000 0.265 35 S C 1.302 175.752 174.600 -0.250 0.000 1.342 35 S CA 0.478 58.638 58.200 -0.067 0.000 1.005 35 S CB 0.828 64.161 63.200 0.222 0.000 0.909 35 S HN 0.343 8.701 8.310 0.081 0.000 0.555 36 T N 4.806 119.197 114.554 -0.271 0.000 2.565 36 T HA -0.297 nan 4.350 nan 0.000 0.265 36 T C 2.055 176.717 174.700 -0.065 0.000 1.082 36 T CA 4.589 66.591 62.100 -0.163 0.000 1.173 36 T CB -0.526 68.317 68.868 -0.041 0.000 0.864 36 T HN 0.508 8.622 8.240 -0.209 0.000 0.425 37 G N -0.009 108.790 108.800 -0.001 0.000 2.440 37 G HA2 -0.229 nan 3.960 nan 0.000 0.218 37 G HA3 -0.229 nan 3.960 nan 0.000 0.218 37 G C 1.533 176.441 174.900 0.013 0.000 1.154 37 G CA 2.033 47.151 45.100 0.030 0.000 0.767 37 G HN 0.245 8.550 8.290 0.024 0.000 0.552 38 S N 2.384 118.089 115.700 0.008 0.000 2.351 38 S HA -0.334 nan 4.470 nan 0.000 0.220 38 S C 2.350 176.922 174.600 -0.048 0.000 1.035 38 S CA 3.594 61.794 58.200 0.001 0.000 1.031 38 S CB -0.372 62.836 63.200 0.013 0.000 0.928 38 S HN -0.788 7.530 8.310 0.013 0.000 0.433 39 I N 1.541 122.074 120.570 -0.061 0.000 2.454 39 I HA -0.371 nan 4.170 nan 0.000 0.254 39 I C 0.422 176.497 176.117 -0.071 0.000 1.156 39 I CA 2.424 63.692 61.300 -0.055 0.000 1.433 39 I CB -0.424 37.536 38.000 -0.065 0.000 1.082 39 I HN 0.211 8.373 8.210 -0.078 0.000 0.432 40 A N -0.742 122.029 122.820 -0.082 0.000 1.933 40 A HA -0.372 nan 4.320 nan 0.000 0.218 40 A C 1.204 178.678 177.584 -0.184 0.000 1.175 40 A CA 3.261 55.242 52.037 -0.093 0.000 0.628 40 A CB -1.155 17.812 19.000 -0.055 0.000 0.814 40 A HN -0.046 7.926 8.150 -0.071 0.135 0.444 41 K N -2.251 117.981 120.400 -0.280 0.000 2.097 41 K HA -0.331 nan 4.320 nan 0.000 0.206 41 K C 2.063 178.483 176.600 -0.299 0.000 1.049 41 K CA 3.424 59.412 56.287 -0.499 0.000 0.933 41 K CB -0.131 32.033 32.500 -0.560 0.000 0.717 41 K HN -0.425 7.587 8.250 -0.212 0.111 0.442 42 R N -1.429 118.964 120.500 -0.177 0.000 2.075 42 R HA -0.269 nan 4.340 nan 0.000 0.232 42 R C 2.684 178.902 176.300 -0.136 0.000 1.126 42 R CA 2.816 58.843 56.100 -0.123 0.000 0.963 42 R CB -0.564 29.705 30.300 -0.052 0.000 0.858 42 R HN -0.751 7.304 8.270 -0.149 0.125 0.435 43 L N -1.668 119.479 121.223 -0.126 0.000 2.093 43 L HA -0.339 nan 4.340 nan 0.000 0.208 43 L C 2.286 179.063 176.870 -0.154 0.000 1.085 43 L CA 2.659 57.419 54.840 -0.134 0.000 0.755 43 L CB -0.687 41.326 42.059 -0.076 0.000 0.904 43 L HN -0.523 7.642 8.230 -0.109 0.000 0.435 44 Q N -0.639 119.071 119.800 -0.151 0.000 2.084 44 Q HA -0.295 nan 4.340 nan 0.000 0.202 44 Q C 2.369 178.291 176.000 -0.131 0.000 0.978 44 Q CA 2.813 58.534 55.803 -0.136 0.000 0.844 44 Q CB -0.352 28.296 28.738 -0.150 0.000 0.898 44 Q HN -0.221 7.951 8.270 -0.164 0.000 0.426 45 S N -1.982 113.630 115.700 -0.146 0.000 2.440 45 S HA -0.265 nan 4.470 nan 0.000 0.238 45 S C 0.668 175.198 174.600 -0.117 0.000 1.010 45 S CA 3.160 61.288 58.200 -0.120 0.000 0.972 45 S CB 0.075 63.202 63.200 -0.121 0.000 0.774 45 S HN -0.403 7.804 8.310 -0.171 0.000 0.501 46 I N -2.658 117.823 120.570 -0.148 0.000 3.039 46 I HA 0.093 nan 4.170 nan 0.000 0.270 46 I C 1.035 177.045 176.117 -0.178 0.000 1.150 46 I CA 0.180 61.379 61.300 -0.169 0.000 1.448 46 I CB 1.003 38.867 38.000 -0.226 0.000 1.197 46 I HN -0.719 7.343 8.210 -0.164 0.050 0.450 47 G N -0.730 107.955 108.800 -0.192 0.000 2.407 47 G HA2 -0.178 nan 3.960 nan 0.000 0.210 47 G HA3 -0.178 nan 3.960 nan 0.000 0.210 47 G C -0.824 173.948 174.900 -0.212 0.000 1.015 47 G CA -0.124 44.871 45.100 -0.175 0.000 0.807 47 G HN -0.510 7.664 8.290 -0.194 0.000 0.539 48 T N 2.588 116.991 114.554 -0.252 0.000 2.945 48 T HA 0.240 nan 4.350 nan 0.000 0.286 48 T C -0.604 174.005 174.700 -0.152 0.000 1.025 48 T CA -0.699 61.241 62.100 -0.267 0.000 1.039 48 T CB 1.429 70.031 68.868 -0.444 0.000 1.068 48 T HN -0.373 7.719 8.240 -0.247 0.000 0.497 49 E N 0.649 120.787 120.200 -0.103 0.000 2.359 49 E HA 0.038 nan 4.350 nan 0.000 0.255 49 E C -0.522 176.066 176.600 -0.019 0.000 1.191 49 E CA -1.948 54.420 56.400 -0.053 0.000 0.952 49 E CB 0.884 30.563 29.700 -0.036 0.000 1.152 49 E HN 0.001 8.293 8.360 -0.113 0.000 0.496 50 N N 0.338 119.035 118.700 -0.005 0.000 3.012 50 N HA 0.083 nan 4.740 nan 0.000 0.270 50 N C -1.232 174.294 175.510 0.027 0.000 1.469 50 N CA -1.350 51.708 53.050 0.014 0.000 0.928 50 N CB -0.252 38.232 38.487 -0.006 0.000 1.219 50 N HN 0.182 8.556 8.380 -0.010 0.000 0.492 51 T N -1.209 113.373 114.554 0.045 0.000 2.944 51 T HA 0.333 nan 4.350 nan 0.000 0.284 51 T C 0.447 175.186 174.700 0.064 0.000 1.010 51 T CA -1.783 60.345 62.100 0.047 0.000 1.025 51 T CB 3.019 71.912 68.868 0.042 0.000 1.079 51 T HN -0.552 7.724 8.240 0.060 0.000 0.516 52 E N 2.894 123.129 120.200 0.059 0.000 2.033 52 E HA -0.497 nan 4.350 nan 0.000 0.199 52 E C 1.720 178.376 176.600 0.092 0.000 1.011 52 E CA 3.847 60.288 56.400 0.069 0.000 0.815 52 E CB -0.492 29.242 29.700 0.058 0.000 0.755 52 E HN 0.467 8.856 8.360 0.048 0.000 0.451 53 E N -2.480 117.773 120.200 0.088 0.000 2.070 53 E HA -0.322 nan 4.350 nan 0.000 0.197 53 E C 2.669 179.366 176.600 0.163 0.000 1.004 53 E CA 3.251 59.718 56.400 0.111 0.000 0.805 53 E CB -0.729 29.022 29.700 0.085 0.000 0.744 53 E HN 0.327 8.729 8.360 0.070 0.000 0.451 54 N N -0.683 118.109 118.700 0.153 0.000 2.084 54 N HA -0.313 nan 4.740 nan 0.000 0.190 54 N C 2.381 178.039 175.510 0.245 0.000 1.030 54 N CA 2.870 56.050 53.050 0.216 0.000 0.849 54 N CB -0.368 38.247 38.487 0.212 0.000 1.012 54 N HN -0.607 7.842 8.380 0.116 0.000 0.423 55 R N 0.443 121.049 120.500 0.176 0.000 2.094 55 R HA -0.427 nan 4.340 nan 0.000 0.239 55 R C 2.274 178.662 176.300 0.146 0.000 1.137 55 R CA 3.907 60.095 56.100 0.146 0.000 0.943 55 R CB -0.215 30.135 30.300 0.083 0.000 0.850 55 R HN 0.301 8.657 8.270 0.143 0.000 0.433 56 R N -1.459 119.144 120.500 0.172 0.000 2.127 56 R HA -0.335 nan 4.340 nan 0.000 0.238 56 R C 2.276 178.691 176.300 0.192 0.000 1.134 56 R CA 3.320 59.556 56.100 0.227 0.000 0.975 56 R CB -0.167 30.251 30.300 0.197 0.000 0.865 56 R HN 0.015 8.381 8.270 0.160 0.000 0.447 57 F N 0.848 120.809 119.950 0.018 0.000 2.060 57 F HA -0.366 nan 4.527 nan 0.000 0.295 57 F C 1.118 176.772 175.800 -0.243 0.000 1.120 57 F CA 3.645 61.590 58.000 -0.093 0.000 1.205 57 F CB 0.132 39.064 39.000 -0.113 0.000 0.986 57 F HN -0.292 8.055 8.300 0.299 0.132 0.470 58 Y N -0.367 119.785 120.300 -0.245 0.000 2.114 58 Y HA -0.654 nan 4.550 nan 0.000 0.282 58 Y C 1.729 177.357 175.900 -0.454 0.000 1.165 58 Y CA 3.560 61.369 58.100 -0.484 0.000 1.148 58 Y CB 0.303 38.599 38.460 -0.273 0.000 0.972 58 Y HN 0.334 8.751 8.280 0.228 0.000 0.504 59 R N -2.692 117.575 120.500 -0.389 0.000 2.080 59 R HA -0.451 nan 4.340 nan 0.000 0.236 59 R C 2.088 177.970 176.300 -0.696 0.000 1.137 59 R CA 2.315 58.082 56.100 -0.555 0.000 0.943 59 R CB -0.961 29.081 30.300 -0.431 0.000 0.846 59 R HN -0.293 7.879 8.270 -0.159 0.003 0.431 60 Q N -0.366 119.069 119.800 -0.610 0.000 2.173 60 Q HA -0.322 nan 4.340 nan 0.000 0.208 60 Q C 2.672 178.357 176.000 -0.525 0.000 0.989 60 Q CA 3.116 58.609 55.803 -0.516 0.000 0.872 60 Q CB -0.272 28.350 28.738 -0.194 0.000 0.909 60 Q HN -0.601 7.422 8.270 -0.412 0.000 0.420 61 L N 0.328 121.159 121.223 -0.653 0.000 1.955 61 L HA -0.320 nan 4.340 nan 0.000 0.213 61 L C 2.140 178.677 176.870 -0.555 0.000 1.072 61 L CA 3.307 57.794 54.840 -0.588 0.000 0.755 61 L CB -0.322 41.373 42.059 -0.608 0.000 0.888 61 L HN -0.477 7.191 8.230 -0.742 0.116 0.432 62 L N -2.461 118.325 121.223 -0.728 0.000 2.127 62 L HA -0.395 nan 4.340 nan 0.000 0.211 62 L C 2.188 178.695 176.870 -0.605 0.000 1.089 62 L CA 2.781 57.050 54.840 -0.953 0.000 0.757 62 L CB -0.591 40.911 42.059 -0.929 0.000 0.899 62 L HN -0.810 6.948 8.230 -0.788 0.000 0.434 63 L N -4.551 116.381 121.223 -0.485 0.000 2.554 63 L HA -0.085 nan 4.340 nan 0.000 0.226 63 L C 1.581 178.328 176.870 -0.205 0.000 1.137 63 L CA 1.959 56.599 54.840 -0.333 0.000 0.863 63 L CB -0.915 40.864 42.059 -0.467 0.000 0.985 63 L HN -0.222 7.649 8.230 -0.571 0.017 0.451 64 T N -6.743 107.684 114.554 -0.212 0.000 3.134 64 T HA 0.155 nan 4.350 nan 0.000 0.260 64 T C 0.465 175.134 174.700 -0.052 0.000 1.027 64 T CA -1.285 60.746 62.100 -0.114 0.000 0.913 64 T CB 0.053 68.846 68.868 -0.125 0.000 1.046 64 T HN -0.477 7.400 8.240 -0.298 0.184 0.553 65 A N 3.283 126.097 122.820 -0.010 0.000 2.521 65 A HA -0.149 nan 4.320 nan 0.000 0.237 65 A C -0.542 177.079 177.584 0.063 0.000 1.087 65 A CA 0.671 52.765 52.037 0.094 0.000 0.777 65 A CB 0.842 20.036 19.000 0.324 0.000 1.035 65 A HN -0.603 7.452 8.150 -0.046 0.067 0.510 66 D N -2.391 118.045 120.400 0.060 0.000 2.371 66 D HA -0.184 nan 4.640 nan 0.000 0.242 66 D C -0.167 176.154 176.300 0.035 0.000 1.218 66 D CA -0.480 53.542 54.000 0.037 0.000 0.945 66 D CB 0.737 41.556 40.800 0.031 0.000 1.137 66 D HN -0.182 8.233 8.370 0.075 0.000 0.464 67 D N -1.882 118.532 120.400 0.024 0.000 2.348 67 D HA -0.100 nan 4.640 nan 0.000 0.248 67 D C -0.043 176.265 176.300 0.014 0.000 1.142 67 D CA 1.385 55.397 54.000 0.020 0.000 0.904 67 D CB -0.577 40.233 40.800 0.017 0.000 0.901 67 D HN 0.188 8.571 8.370 0.021 0.000 0.523 68 R N -1.967 118.539 120.500 0.010 0.000 2.093 68 R HA -0.119 nan 4.340 nan 0.000 0.224 68 R C 1.509 177.801 176.300 -0.012 0.000 1.101 68 R CA 2.394 58.493 56.100 -0.002 0.000 0.979 68 R CB 0.396 30.691 30.300 -0.009 0.000 0.877 68 R HN -0.557 7.809 8.270 0.015 -0.088 0.441 69 V N -6.328 113.576 119.914 -0.016 0.000 3.041 69 V HA -0.047 nan 4.120 nan 0.000 0.260 69 V C 0.997 177.095 176.094 0.007 0.000 1.105 69 V CA 1.862 64.144 62.300 -0.029 0.000 1.125 69 V CB -0.446 31.350 31.823 -0.045 0.000 0.730 69 V HN -0.623 7.550 8.190 -0.002 0.015 0.479 70 N N 0.482 119.191 118.700 0.016 0.000 2.061 70 N HA -0.194 nan 4.740 nan 0.000 0.193 70 N C -0.963 174.556 175.510 0.015 0.000 1.030 70 N CA 3.366 56.428 53.050 0.019 0.000 0.856 70 N CB -2.494 36.004 38.487 0.018 0.000 1.023 70 N HN 0.430 8.650 8.380 0.015 0.168 0.424 71 P HA 0.176 nan 4.420 nan 0.000 0.249 71 P C -0.851 176.457 177.300 0.013 0.000 1.229 71 P CA 0.217 63.323 63.100 0.010 0.000 0.788 71 P CB -0.011 31.695 31.700 0.010 0.000 1.072 72 C N -3.488 115.823 119.300 0.019 0.000 2.558 72 C HA 0.104 nan 4.460 nan 0.000 0.288 72 C C -0.612 174.409 174.990 0.051 0.000 1.338 72 C CA 0.696 59.740 59.018 0.044 0.000 1.760 72 C CB 0.972 28.734 27.740 0.036 0.000 2.159 72 C HN -0.261 7.765 8.230 0.015 0.213 0.518 73 I N 0.020 120.609 120.570 0.032 0.000 2.330 73 I HA 0.095 nan 4.170 nan 0.000 0.289 73 I C 0.224 176.334 176.117 -0.013 0.000 1.001 73 I CA -1.415 59.897 61.300 0.018 0.000 1.193 73 I CB -0.231 37.809 38.000 0.067 0.000 1.345 73 I HN -0.396 7.831 8.210 0.029 0.000 0.461 74 G N 4.897 113.655 108.800 -0.071 0.000 2.683 74 G HA2 0.105 nan 3.960 nan 0.000 0.213 74 G HA3 0.105 nan 3.960 nan 0.000 0.213 74 G C -1.502 173.385 174.900 -0.021 0.000 1.142 74 G CA 0.384 45.444 45.100 -0.066 0.000 0.793 74 G HN 0.796 9.007 8.290 -0.132 0.000 0.534 75 G N -2.768 106.035 108.800 0.006 0.000 2.576 75 G HA2 0.538 nan 3.960 nan 0.000 0.290 75 G HA3 0.538 nan 3.960 nan 0.000 0.290 75 G C -3.088 171.918 174.900 0.177 0.000 1.442 75 G CA 0.474 45.666 45.100 0.154 0.000 0.792 75 G HN -0.830 7.409 8.290 -0.031 0.032 0.491 76 V N -0.600 119.454 119.914 0.233 0.000 2.925 76 V HA 0.755 nan 4.120 nan 0.000 0.311 76 V C -1.576 174.574 176.094 0.093 0.000 1.104 76 V CA -1.473 60.904 62.300 0.127 0.000 0.954 76 V CB 3.948 35.789 31.823 0.030 0.000 1.022 76 V HN -0.290 8.072 8.190 0.287 0.000 0.427 77 I N 3.395 124.008 120.570 0.070 0.000 2.330 77 I HA 0.323 nan 4.170 nan 0.000 0.286 77 I C -1.170 174.932 176.117 -0.024 0.000 1.025 77 I CA -0.919 60.381 61.300 0.001 0.000 1.197 77 I CB 0.234 38.286 38.000 0.087 0.000 1.358 77 I HN 0.254 8.515 8.210 0.084 0.000 0.467 78 L N 5.690 126.864 121.223 -0.081 0.000 2.416 78 L HA 0.267 nan 4.340 nan 0.000 0.262 78 L C -1.257 175.638 176.870 0.040 0.000 1.093 78 L CA -1.788 53.040 54.840 -0.020 0.000 0.801 78 L CB 1.451 43.482 42.059 -0.047 0.000 1.191 78 L HN 0.398 8.404 8.230 -0.164 0.126 0.459 79 F N 0.028 119.960 119.950 -0.030 0.000 2.399 79 F HA 0.134 nan 4.527 nan 0.000 0.334 79 F C 0.458 176.311 175.800 0.089 0.000 1.097 79 F CA -1.704 56.309 58.000 0.022 0.000 1.076 79 F CB 2.927 41.948 39.000 0.034 0.000 1.162 79 F HN -0.121 8.324 8.300 0.242 0.000 0.495 80 H N 7.514 126.290 119.070 -0.490 0.000 2.304 80 H HA -0.491 nan 4.556 nan 0.000 0.287 80 H C 0.659 176.119 175.328 0.220 0.000 1.112 80 H CA 4.221 60.196 56.048 -0.121 0.000 1.200 80 H CB -0.172 29.461 29.762 -0.215 0.000 1.349 80 H HN 0.540 8.394 8.280 -0.710 0.000 0.477 81 E N -2.546 117.756 120.200 0.170 0.000 2.049 81 E HA -0.372 nan 4.350 nan 0.000 0.198 81 E C 2.197 178.950 176.600 0.255 0.000 1.007 81 E CA 3.143 59.690 56.400 0.245 0.000 0.809 81 E CB -0.305 29.697 29.700 0.503 0.000 0.749 81 E HN 0.313 8.806 8.360 0.220 0.000 0.450 82 T N 1.647 116.399 114.554 0.329 0.000 2.803 82 T HA -0.232 nan 4.350 nan 0.000 0.269 82 T C 2.227 177.069 174.700 0.237 0.000 1.052 82 T CA 3.110 65.379 62.100 0.281 0.000 1.136 82 T CB -0.695 68.296 68.868 0.205 0.000 0.864 82 T HN -0.307 8.225 8.240 0.486 0.000 0.467 83 L N 1.245 122.537 121.223 0.115 0.000 2.013 83 L HA -0.337 nan 4.340 nan 0.000 0.212 83 L C -0.202 176.536 176.870 -0.219 0.000 1.073 83 L CA 2.916 57.703 54.840 -0.089 0.000 0.753 83 L CB 0.103 42.033 42.059 -0.216 0.000 0.890 83 L HN -0.583 7.590 8.230 0.142 0.142 0.432 84 Y N -7.002 113.297 120.300 -0.001 0.000 2.645 84 Y HA -0.036 nan 4.550 nan 0.000 0.307 84 Y C -0.379 175.476 175.900 -0.075 0.000 1.151 84 Y CA -1.114 56.962 58.100 -0.040 0.000 1.291 84 Y CB -1.130 37.290 38.460 -0.066 0.000 1.135 84 Y HN -0.962 7.489 8.280 0.284 0.000 0.523 85 Q N 0.729 120.536 119.800 0.011 0.000 2.256 85 Q HA 0.176 nan 4.340 nan 0.000 0.257 85 Q C -0.670 174.895 176.000 -0.724 0.000 0.936 85 Q CA -1.006 54.686 55.803 -0.185 0.000 0.903 85 Q CB 2.159 30.922 28.738 0.043 0.000 1.263 85 Q HN -0.368 7.766 8.270 0.072 0.179 0.440 86 K N 1.393 121.430 120.400 -0.605 0.000 2.087 86 K HA 0.560 nan 4.320 nan 0.000 0.255 86 K C -1.044 175.102 176.600 -0.756 0.000 0.988 86 K CA -1.335 54.577 56.287 -0.626 0.000 0.915 86 K CB 1.939 34.272 32.500 -0.278 0.000 1.043 86 K HN 0.465 8.498 8.250 -0.363 0.000 0.457 87 A N 0.632 123.154 122.820 -0.495 0.000 2.239 87 A HA 0.323 nan 4.320 nan 0.000 0.303 87 A C 1.549 179.083 177.584 -0.082 0.000 1.114 87 A CA -1.314 50.620 52.037 -0.172 0.000 0.871 87 A CB 1.136 20.139 19.000 0.006 0.000 1.201 87 A HN 0.300 8.105 8.150 -0.398 0.107 0.506 88 D N 0.265 120.658 120.400 -0.011 0.000 2.117 88 D HA -0.269 nan 4.640 nan 0.000 0.197 88 D C 1.116 177.410 176.300 -0.010 0.000 0.987 88 D CA 3.049 57.050 54.000 0.000 0.000 0.829 88 D CB -0.059 40.754 40.800 0.021 0.000 0.961 88 D HN 0.425 9.159 8.370 0.019 -0.352 0.460 89 D N -3.852 116.542 120.400 -0.012 0.000 2.344 89 D HA 0.023 nan 4.640 nan 0.000 0.242 89 D C 1.046 177.331 176.300 -0.026 0.000 1.159 89 D CA -0.284 53.709 54.000 -0.012 0.000 0.859 89 D CB -1.226 39.572 40.800 -0.003 0.000 0.925 89 D HN -0.234 8.132 8.370 -0.006 0.000 0.510 90 G N 0.108 108.880 108.800 -0.047 0.000 2.189 90 G HA2 -0.554 nan 3.960 nan 0.000 0.267 90 G HA3 -0.554 nan 3.960 nan 0.000 0.267 90 G C -0.437 174.416 174.900 -0.078 0.000 0.975 90 G CA 0.354 45.416 45.100 -0.063 0.000 0.644 90 G HN -0.217 7.852 8.290 -0.052 0.189 0.537 91 R N 1.006 121.465 120.500 -0.069 0.000 2.442 91 R HA 0.181 nan 4.340 nan 0.000 0.291 91 R C -2.056 174.173 176.300 -0.117 0.000 1.069 91 R CA -2.544 53.520 56.100 -0.059 0.000 1.022 91 R CB -0.408 29.882 30.300 -0.016 0.000 0.976 91 R HN -0.784 7.523 8.270 -0.052 -0.068 0.443 92 P HA 0.102 nan 4.420 nan 0.000 0.271 92 P C 0.404 177.680 177.300 -0.041 0.000 1.220 92 P CA 0.098 63.113 63.100 -0.142 0.000 0.768 92 P CB 0.137 31.788 31.700 -0.080 0.000 0.848 93 F N 4.459 124.377 119.950 -0.053 0.000 2.085 93 F HA -0.404 nan 4.527 nan 0.000 0.299 93 F C -0.266 175.494 175.800 -0.068 0.000 1.096 93 F CA 4.580 62.542 58.000 -0.064 0.000 1.227 93 F CB -3.222 35.736 39.000 -0.070 0.000 0.983 93 F HN 0.468 8.529 8.300 -0.397 0.000 0.482 94 P HA -0.322 nan 4.420 nan 0.000 0.216 94 P C 1.578 178.892 177.300 0.023 0.000 1.153 94 P CA 3.258 66.372 63.100 0.022 0.000 0.858 94 P CB -0.265 31.413 31.700 -0.038 0.000 0.789 95 Q N -1.954 117.859 119.800 0.023 0.000 2.119 95 Q HA -0.236 nan 4.340 nan 0.000 0.201 95 Q C 2.309 178.328 176.000 0.032 0.000 0.972 95 Q CA 3.125 58.939 55.803 0.019 0.000 0.847 95 Q CB 0.036 28.779 28.738 0.007 0.000 0.903 95 Q HN -0.446 7.826 8.270 0.019 0.010 0.433 96 V N -0.095 119.854 119.914 0.058 0.000 2.594 96 V HA -0.370 nan 4.120 nan 0.000 0.253 96 V C 2.350 178.467 176.094 0.037 0.000 1.069 96 V CA 3.888 66.224 62.300 0.061 0.000 1.082 96 V CB -1.011 30.881 31.823 0.115 0.000 0.680 96 V HN -0.454 7.697 8.190 0.079 0.087 0.469 97 I N -1.565 119.024 120.570 0.032 0.000 2.500 97 I HA -0.490 nan 4.170 nan 0.000 0.252 97 I C 1.289 177.420 176.117 0.024 0.000 1.142 97 I CA 3.715 65.026 61.300 0.017 0.000 1.451 97 I CB -0.329 37.675 38.000 0.007 0.000 1.093 97 I HN -0.464 7.752 8.210 0.044 0.020 0.430 98 K N 0.636 121.051 120.400 0.025 0.000 2.057 98 K HA -0.320 nan 4.320 nan 0.000 0.207 98 K C 1.963 178.577 176.600 0.023 0.000 1.049 98 K CA 3.298 59.600 56.287 0.025 0.000 0.931 98 K CB -0.246 32.267 32.500 0.020 0.000 0.714 98 K HN -0.761 7.411 8.250 0.025 0.093 0.440 99 S N -1.017 114.696 115.700 0.021 0.000 2.419 99 S HA -0.157 nan 4.470 nan 0.000 0.233 99 S C 1.020 175.632 174.600 0.019 0.000 1.016 99 S CA 2.803 61.014 58.200 0.019 0.000 0.974 99 S CB -0.067 63.144 63.200 0.019 0.000 0.786 99 S HN -0.331 7.993 8.310 0.023 0.000 0.492 100 K N -0.951 119.462 120.400 0.021 0.000 2.116 100 K HA -0.044 nan 4.320 nan 0.000 0.203 100 K C 0.571 177.184 176.600 0.022 0.000 1.052 100 K CA 0.238 56.538 56.287 0.022 0.000 0.952 100 K CB 0.500 33.015 32.500 0.025 0.000 0.729 100 K HN -0.813 7.307 8.250 0.022 0.143 0.446 101 G N -1.492 107.323 108.800 0.024 0.000 2.188 101 G HA2 -0.174 nan 3.960 nan 0.000 0.112 101 G HA3 -0.174 nan 3.960 nan 0.000 0.112 101 G C -1.623 173.293 174.900 0.026 0.000 1.048 101 G CA -0.162 44.952 45.100 0.022 0.000 0.720 101 G HN -0.433 7.872 8.290 0.025 0.000 0.487 102 G N -2.200 106.621 108.800 0.035 0.000 2.725 102 G HA2 0.889 nan 3.960 nan 0.000 0.288 102 G HA3 0.889 nan 3.960 nan 0.000 0.288 102 G C -1.735 173.210 174.900 0.075 0.000 1.399 102 G CA -0.745 44.384 45.100 0.050 0.000 0.859 102 G HN -0.803 7.508 8.290 0.035 0.000 0.479 103 V N -4.051 115.941 119.914 0.130 0.000 2.716 103 V HA 0.448 nan 4.120 nan 0.000 0.304 103 V C -0.517 175.691 176.094 0.191 0.000 1.053 103 V CA -1.871 60.541 62.300 0.187 0.000 0.984 103 V CB 1.519 33.514 31.823 0.286 0.000 1.021 103 V HN 0.060 8.330 8.190 0.133 0.000 0.467 104 V N 1.356 121.295 119.914 0.042 0.000 2.498 104 V HA 0.467 nan 4.120 nan 0.000 0.279 104 V C 0.187 175.973 176.094 -0.513 0.000 1.048 104 V CA -0.633 61.588 62.300 -0.132 0.000 0.967 104 V CB 0.206 31.963 31.823 -0.110 0.000 0.988 104 V HN 0.505 8.722 8.190 0.045 0.000 0.473 105 G N 4.996 113.357 108.800 -0.732 0.000 2.473 105 G HA2 0.882 nan 3.960 nan 0.000 0.321 105 G HA3 0.882 nan 3.960 nan 0.000 0.321 105 G C -2.897 171.646 174.900 -0.595 0.000 1.200 105 G CA -1.902 42.411 45.100 -1.312 0.000 0.963 105 G HN -0.049 7.996 8.290 -0.409 0.000 0.483 106 I N 0.000 120.267 120.570 -0.506 0.000 2.644 106 I HA 0.394 nan 4.170 nan 0.000 0.291 106 I C -2.576 173.382 176.117 -0.264 0.000 1.180 106 I CA -1.681 59.398 61.300 -0.368 0.000 1.040 106 I CB 4.480 42.154 38.000 -0.543 0.000 1.255 106 I HN -0.408 7.469 8.210 -0.555 0.000 0.422 107 K N 8.402 128.685 120.400 -0.195 0.000 2.270 107 K HA 0.338 nan 4.320 nan 0.000 0.276 107 K C -0.819 175.656 176.600 -0.208 0.000 1.023 107 K CA 0.602 56.799 56.287 -0.149 0.000 0.955 107 K CB 1.106 33.545 32.500 -0.101 0.000 0.975 107 K HN 0.196 8.339 8.250 -0.178 0.000 0.471 108 V N -4.303 115.505 119.914 -0.177 0.000 3.485 108 V HA 0.415 nan 4.120 nan 0.000 0.280 108 V C -0.909 175.007 176.094 -0.296 0.000 1.495 108 V CA -1.294 60.925 62.300 -0.136 0.000 1.018 108 V CB 1.337 33.215 31.823 0.091 0.000 0.818 108 V HN 0.212 8.298 8.190 -0.174 0.000 0.436 109 D N 0.479 120.478 120.400 -0.668 0.000 2.368 109 D HA -0.133 nan 4.640 nan 0.000 0.240 109 D C -0.291 175.639 176.300 -0.617 0.000 1.169 109 D CA 0.601 53.852 54.000 -1.248 0.000 0.906 109 D CB 0.669 40.430 40.800 -1.731 0.000 1.187 109 D HN -0.736 7.294 8.370 -0.567 0.000 0.435 110 K N 1.576 121.672 120.400 -0.507 0.000 3.147 110 K HA 0.075 nan 4.320 nan 0.000 0.214 110 K C -0.050 176.438 176.600 -0.186 0.000 1.221 110 K CA -0.570 55.572 56.287 -0.243 0.000 1.117 110 K CB -0.147 32.276 32.500 -0.128 0.000 1.278 110 K HN 0.088 7.958 8.250 -0.633 0.000 0.479 111 G N -0.184 108.481 108.800 -0.225 0.000 2.825 111 G HA2 -0.375 nan 3.960 nan 0.000 0.684 111 G HA3 -0.375 nan 3.960 nan 0.000 0.684 111 G C -1.807 173.028 174.900 -0.109 0.000 1.528 111 G CA -0.433 44.583 45.100 -0.139 0.000 0.963 111 G HN -0.605 7.657 8.290 -0.312 -0.160 0.577 112 V N -3.770 116.104 119.914 -0.067 0.000 2.785 112 V HA 0.670 nan 4.120 nan 0.000 0.300 112 V C -0.339 175.750 176.094 -0.008 0.000 1.062 112 V CA -1.850 60.433 62.300 -0.028 0.000 1.029 112 V CB 0.946 32.759 31.823 -0.016 0.000 1.024 112 V HN -0.239 7.916 8.190 -0.059 0.000 0.477 113 V N -2.511 117.408 119.914 0.008 0.000 3.001 113 V HA 0.735 nan 4.120 nan 0.000 0.314 113 V C -2.667 173.437 176.094 0.016 0.000 1.099 113 V CA -4.170 58.138 62.300 0.012 0.000 0.989 113 V CB 2.642 34.476 31.823 0.019 0.000 1.040 113 V HN 0.911 9.112 8.190 0.017 0.000 0.434 114 P HA 0.454 nan 4.420 nan 0.000 0.277 114 P C -1.348 175.963 177.300 0.018 0.000 1.240 114 P CA -0.696 62.413 63.100 0.015 0.000 0.798 114 P CB 0.746 32.453 31.700 0.011 0.000 0.979 115 L N 1.628 122.863 121.223 0.019 0.000 2.282 115 L HA 0.229 nan 4.340 nan 0.000 0.288 115 L C -0.036 176.845 176.870 0.019 0.000 1.033 115 L CA -1.110 53.742 54.840 0.020 0.000 0.807 115 L CB 1.061 43.134 42.059 0.023 0.000 1.209 115 L HN 0.308 8.549 8.230 0.018 0.000 0.423 116 A N 4.738 127.569 122.820 0.017 0.000 2.462 116 A HA -0.038 nan 4.320 nan 0.000 0.243 116 A C 0.702 178.296 177.584 0.017 0.000 1.076 116 A CA 0.724 52.771 52.037 0.016 0.000 0.773 116 A CB 0.014 19.022 19.000 0.014 0.000 1.010 116 A HN 0.469 8.629 8.150 0.017 0.000 0.493 117 G N 1.974 110.784 108.800 0.017 0.000 2.221 117 G HA2 -0.284 nan 3.960 nan 0.000 0.265 117 G HA3 -0.284 nan 3.960 nan 0.000 0.265 117 G C -0.858 174.058 174.900 0.027 0.000 1.041 117 G CA 0.040 45.151 45.100 0.019 0.000 0.807 117 G HN 0.333 8.632 8.290 0.016 0.000 0.502 118 T N -4.804 109.768 114.554 0.031 0.000 2.903 118 T HA 0.138 nan 4.350 nan 0.000 0.299 118 T C -0.638 174.088 174.700 0.043 0.000 1.093 118 T CA -1.959 60.166 62.100 0.042 0.000 1.002 118 T CB 2.592 71.481 68.868 0.035 0.000 1.127 118 T HN -0.409 7.847 8.240 0.026 0.000 0.488 119 N N 4.145 122.879 118.700 0.057 0.000 2.819 119 N HA -0.110 nan 4.740 nan 0.000 0.284 119 N C 0.824 176.341 175.510 0.012 0.000 1.196 119 N CA -0.766 52.306 53.050 0.036 0.000 1.114 119 N CB -0.906 37.599 38.487 0.030 0.000 1.437 119 N HN 0.539 8.965 8.380 0.077 0.000 0.518 120 G N 3.974 112.781 108.800 0.012 0.000 2.273 120 G HA2 -0.421 nan 3.960 nan 0.000 0.280 120 G HA3 -0.421 nan 3.960 nan 0.000 0.280 120 G C -0.486 174.417 174.900 0.005 0.000 1.047 120 G CA 0.593 45.696 45.100 0.004 0.000 0.869 120 G HN 0.080 8.339 8.290 0.017 0.040 0.502 121 E N -0.705 119.502 120.200 0.012 0.000 2.280 121 E HA 0.567 nan 4.350 nan 0.000 0.264 121 E C -0.911 175.698 176.600 0.015 0.000 1.064 121 E CA -0.716 55.693 56.400 0.014 0.000 0.900 121 E CB 1.582 31.294 29.700 0.020 0.000 1.123 121 E HN -0.786 7.584 8.360 0.017 0.000 0.418 122 T N -4.064 110.500 114.554 0.017 0.000 2.864 122 T HA 0.653 nan 4.350 nan 0.000 0.299 122 T C -1.371 173.346 174.700 0.030 0.000 1.166 122 T CA -1.574 60.538 62.100 0.020 0.000 1.007 122 T CB 2.908 71.785 68.868 0.014 0.000 1.219 122 T HN 0.333 8.583 8.240 0.016 0.000 0.506 123 T N 1.491 116.068 114.554 0.039 0.000 2.883 123 T HA 0.517 nan 4.350 nan 0.000 0.296 123 T C -1.553 173.194 174.700 0.077 0.000 1.117 123 T CA -1.205 60.933 62.100 0.063 0.000 1.006 123 T CB 3.259 72.165 68.868 0.062 0.000 1.191 123 T HN 0.221 8.482 8.240 0.035 0.000 0.508 124 T N 4.860 119.500 114.554 0.143 0.000 2.867 124 T HA 0.672 nan 4.350 nan 0.000 0.282 124 T C -1.020 173.835 174.700 0.258 0.000 1.000 124 T CA -0.862 61.322 62.100 0.140 0.000 1.042 124 T CB 0.858 69.787 68.868 0.101 0.000 0.973 124 T HN 0.208 8.560 8.240 0.187 0.000 0.465 125 Q N 3.239 123.122 119.800 0.138 0.000 2.333 125 Q HA 0.448 nan 4.340 nan 0.000 0.266 125 Q C -0.002 176.113 176.000 0.192 0.000 1.053 125 Q CA -2.079 53.839 55.803 0.191 0.000 0.890 125 Q CB 2.263 31.051 28.738 0.084 0.000 1.337 125 Q HN 0.303 8.578 8.270 0.009 0.000 0.474 126 G N -2.875 106.081 108.800 0.261 0.000 2.245 126 G HA2 -0.173 nan 3.960 nan 0.000 0.116 126 G HA3 -0.173 nan 3.960 nan 0.000 0.116 126 G C -0.498 174.660 174.900 0.430 0.000 1.054 126 G CA 0.018 45.269 45.100 0.252 0.000 0.728 126 G HN 0.272 8.698 8.290 0.226 0.000 0.483 127 L N -1.892 119.508 121.223 0.296 0.000 2.463 127 L HA 0.148 nan 4.340 nan 0.000 0.219 127 L C -0.506 176.437 176.870 0.122 0.000 1.088 127 L CA 0.815 55.767 54.840 0.187 0.000 0.849 127 L CB 0.191 42.305 42.059 0.092 0.000 1.012 127 L HN -0.125 8.248 8.230 0.239 0.000 0.468 128 D N 1.204 121.666 120.400 0.103 0.000 2.402 128 D HA -0.097 nan 4.640 nan 0.000 0.268 128 D C 1.103 177.439 176.300 0.060 0.000 1.294 128 D CA 1.644 55.683 54.000 0.066 0.000 0.945 128 D CB -1.399 39.432 40.800 0.051 0.000 1.112 128 D HN -0.147 8.292 8.370 0.115 0.000 0.517 129 G N 3.548 112.377 108.800 0.050 0.000 2.162 129 G HA2 -0.473 nan 3.960 nan 0.000 0.260 129 G HA3 -0.473 nan 3.960 nan 0.000 0.260 129 G C 0.906 175.841 174.900 0.059 0.000 0.976 129 G CA 0.611 45.735 45.100 0.040 0.000 0.655 129 G HN 0.272 8.589 8.290 0.045 0.000 0.533 130 L N 0.303 121.582 121.223 0.093 0.000 1.997 130 L HA -0.537 nan 4.340 nan 0.000 0.216 130 L C 1.129 178.065 176.870 0.110 0.000 1.074 130 L CA 3.307 58.229 54.840 0.137 0.000 0.763 130 L CB -0.326 41.836 42.059 0.171 0.000 0.890 130 L HN -0.208 7.915 8.230 0.095 0.164 0.434 131 S N -2.127 113.615 115.700 0.070 0.000 2.387 131 S HA -0.463 nan 4.470 nan 0.000 0.230 131 S C 2.168 176.795 174.600 0.046 0.000 1.035 131 S CA 3.543 61.773 58.200 0.050 0.000 1.014 131 S CB -0.616 62.600 63.200 0.028 0.000 0.836 131 S HN 0.325 8.671 8.310 0.059 0.000 0.466 132 E N 1.289 121.509 120.200 0.033 0.000 2.047 132 E HA -0.306 nan 4.350 nan 0.000 0.191 132 E C 2.433 179.033 176.600 -0.000 0.000 0.987 132 E CA 2.755 59.161 56.400 0.010 0.000 0.799 132 E CB -0.393 29.304 29.700 -0.004 0.000 0.752 132 E HN -0.497 7.859 8.360 0.036 0.026 0.449 133 R N -0.591 119.919 120.500 0.016 0.000 2.091 133 R HA -0.288 nan 4.340 nan 0.000 0.238 133 R C 2.690 179.072 176.300 0.137 0.000 1.136 133 R CA 3.442 59.537 56.100 -0.009 0.000 0.959 133 R CB -0.425 29.950 30.300 0.126 0.000 0.856 133 R HN -0.497 7.795 8.270 0.037 0.000 0.437 134 C N -1.250 118.164 119.300 0.191 0.000 2.453 134 C HA -0.226 nan 4.460 nan 0.000 0.277 134 C C 2.024 177.096 174.990 0.136 0.000 1.262 134 C CA 4.031 63.173 59.018 0.206 0.000 1.718 134 C CB -2.027 25.796 27.740 0.138 0.000 2.031 134 C HN 0.245 8.490 8.230 0.151 0.076 0.480 135 A N -0.545 122.319 122.820 0.074 0.000 1.902 135 A HA -0.353 nan 4.320 nan 0.000 0.217 135 A C 2.000 179.609 177.584 0.041 0.000 1.181 135 A CA 3.372 55.438 52.037 0.047 0.000 0.623 135 A CB -0.938 18.077 19.000 0.024 0.000 0.818 135 A HN 0.246 8.433 8.150 0.062 0.000 0.443 136 Q N -0.896 118.910 119.800 0.009 0.000 2.046 136 Q HA -0.253 nan 4.340 nan 0.000 0.200 136 Q C 2.265 178.279 176.000 0.022 0.000 0.975 136 Q CA 2.843 58.629 55.803 -0.028 0.000 0.836 136 Q CB -0.150 28.510 28.738 -0.131 0.000 0.896 136 Q HN -0.048 8.212 8.270 -0.002 0.008 0.428 137 Y N -0.504 119.831 120.300 0.058 0.000 2.224 137 Y HA -0.434 nan 4.550 nan 0.000 0.289 137 Y C 2.302 178.204 175.900 0.004 0.000 1.146 137 Y CA 3.126 61.249 58.100 0.038 0.000 1.182 137 Y CB -0.422 38.059 38.460 0.035 0.000 0.983 137 Y HN 0.427 8.651 8.280 0.092 0.112 0.524 138 K N -0.832 119.671 120.400 0.172 0.000 2.026 138 K HA -0.314 nan 4.320 nan 0.000 0.208 138 K C 2.577 179.217 176.600 0.066 0.000 1.048 138 K CA 2.560 58.903 56.287 0.093 0.000 0.929 138 K CB -0.368 32.176 32.500 0.074 0.000 0.713 138 K HN 0.134 8.492 8.250 0.180 0.000 0.439 139 K N -1.275 119.162 120.400 0.062 0.000 2.026 139 K HA -0.228 nan 4.320 nan 0.000 0.208 139 K C 1.596 178.218 176.600 0.038 0.000 1.048 139 K CA 2.636 58.948 56.287 0.042 0.000 0.929 139 K CB -0.084 32.437 32.500 0.035 0.000 0.713 139 K HN -0.704 7.588 8.250 0.070 0.000 0.439 140 D N -4.061 116.370 120.400 0.051 0.000 2.263 140 D HA -0.141 nan 4.640 nan 0.000 0.208 140 D C 1.068 177.353 176.300 -0.024 0.000 0.971 140 D CA 1.470 55.479 54.000 0.015 0.000 0.867 140 D CB 0.468 41.274 40.800 0.009 0.000 0.929 140 D HN 0.024 8.330 8.370 0.075 0.109 0.492 141 G N -3.653 105.149 108.800 0.003 0.000 2.276 141 G HA2 -0.267 nan 3.960 nan 0.000 0.177 141 G HA3 -0.267 nan 3.960 nan 0.000 0.177 141 G C -1.599 173.281 174.900 -0.033 0.000 1.017 141 G CA -0.297 44.792 45.100 -0.019 0.000 0.750 141 G HN -0.391 7.788 8.290 0.036 0.133 0.506 142 A N -0.520 122.284 122.820 -0.028 0.000 2.324 142 A HA 0.360 nan 4.320 nan 0.000 0.330 142 A C -1.505 176.050 177.584 -0.049 0.000 1.165 142 A CA -0.932 51.046 52.037 -0.100 0.000 0.813 142 A CB 1.487 20.382 19.000 -0.175 0.000 1.197 142 A HN -0.411 7.751 8.150 0.020 0.000 0.484 143 D N -0.040 120.326 120.400 -0.057 0.000 2.431 143 D HA 0.434 nan 4.640 nan 0.000 0.227 143 D C -0.504 175.896 176.300 0.166 0.000 1.030 143 D CA 1.195 55.242 54.000 0.077 0.000 0.897 143 D CB 3.405 44.300 40.800 0.158 0.000 1.058 143 D HN 0.610 8.777 8.370 -0.155 0.110 0.500 144 F N -4.092 115.867 119.950 0.014 0.000 2.764 144 F HA 1.033 nan 4.527 nan 0.000 0.347 144 F C -2.209 173.610 175.800 0.032 0.000 1.151 144 F CA -2.439 55.576 58.000 0.026 0.000 1.021 144 F CB 3.142 42.155 39.000 0.022 0.000 1.438 144 F HN -0.695 7.395 8.300 -0.351 0.000 0.516 145 A N -3.511 119.484 122.820 0.291 0.000 2.602 145 A HA 0.619 nan 4.320 nan 0.000 0.290 145 A C -2.822 174.962 177.584 0.335 0.000 1.114 145 A CA -0.774 51.373 52.037 0.185 0.000 0.683 145 A CB 3.426 22.568 19.000 0.237 0.000 1.281 145 A HN 0.399 8.841 8.150 0.486 0.000 0.416 146 K N -0.666 119.859 120.400 0.208 0.000 2.427 146 K HA 0.751 nan 4.320 nan 0.000 0.252 146 K C -2.572 174.055 176.600 0.045 0.000 0.931 146 K CA -1.455 54.933 56.287 0.168 0.000 0.793 146 K CB 3.826 36.389 32.500 0.105 0.000 1.211 146 K HN -0.118 8.195 8.250 0.104 0.000 0.426 147 W N 6.593 127.749 121.300 -0.240 0.000 2.756 147 W HA 0.309 nan 4.660 nan 0.000 0.333 147 W C -2.948 173.429 176.519 -0.237 0.000 1.025 147 W CA -1.462 55.611 57.345 -0.454 0.000 1.246 147 W CB 3.891 32.642 29.460 -1.183 0.000 1.358 147 W HN 0.019 8.286 8.180 0.145 0.000 0.444 148 R N 4.149 124.539 120.500 -0.184 0.000 2.668 148 R HA 0.780 nan 4.340 nan 0.000 0.279 148 R C -1.919 174.375 176.300 -0.010 0.000 0.976 148 R CA -1.548 54.528 56.100 -0.040 0.000 0.978 148 R CB 2.915 33.177 30.300 -0.064 0.000 1.133 148 R HN -0.139 8.077 8.270 -0.494 -0.241 0.484 149 C N 1.387 120.721 119.300 0.056 0.000 2.971 149 C HA 0.543 nan 4.460 nan 0.000 0.310 149 C C -1.806 173.202 174.990 0.030 0.000 1.285 149 C CA -0.838 58.218 59.018 0.062 0.000 1.593 149 C CB 3.432 31.231 27.740 0.099 0.000 2.076 149 C HN -0.082 8.181 8.230 0.055 0.000 0.472 150 V N 1.297 121.225 119.914 0.023 0.000 2.482 150 V HA 0.590 nan 4.120 nan 0.000 0.295 150 V C -1.796 174.305 176.094 0.012 0.000 1.026 150 V CA -0.422 61.887 62.300 0.015 0.000 0.856 150 V CB 1.307 33.135 31.823 0.009 0.000 1.001 150 V HN 0.378 8.584 8.190 0.028 0.000 0.424 151 L N 6.838 128.066 121.223 0.008 0.000 2.333 151 L HA 0.715 nan 4.340 nan 0.000 0.269 151 L C -1.932 174.932 176.870 -0.009 0.000 1.010 151 L CA -0.907 53.934 54.840 0.001 0.000 0.818 151 L CB 3.611 45.669 42.059 -0.001 0.000 1.306 151 L HN 0.421 8.657 8.230 0.010 0.000 0.430 152 K N 0.499 120.889 120.400 -0.018 0.000 2.464 152 K HA 0.408 nan 4.320 nan 0.000 0.253 152 K C -1.576 174.993 176.600 -0.052 0.000 0.933 152 K CA -1.499 54.770 56.287 -0.030 0.000 0.801 152 K CB 3.477 35.962 32.500 -0.024 0.000 1.271 152 K HN 0.214 8.455 8.250 -0.014 0.000 0.430 153 I N 4.012 124.528 120.570 -0.091 0.000 2.385 153 I HA 0.199 nan 4.170 nan 0.000 0.294 153 I C -0.912 175.159 176.117 -0.077 0.000 0.988 153 I CA -0.619 60.595 61.300 -0.142 0.000 1.265 153 I CB 1.254 39.021 38.000 -0.390 0.000 1.388 153 I HN 0.455 8.616 8.210 -0.082 0.000 0.480 154 G N 3.868 112.624 108.800 -0.073 0.000 2.827 154 G HA2 0.316 nan 3.960 nan 0.000 0.202 154 G HA3 0.316 nan 3.960 nan 0.000 0.202 154 G C -0.038 174.809 174.900 -0.088 0.000 1.185 154 G CA 0.502 45.561 45.100 -0.068 0.000 0.920 154 G HN -0.289 7.954 8.290 -0.077 0.000 0.550 155 E N 0.726 120.825 120.200 -0.168 0.000 2.007 155 E HA -0.205 nan 4.350 nan 0.000 0.194 155 E C 0.047 176.583 176.600 -0.108 0.000 0.999 155 E CA 2.549 58.846 56.400 -0.170 0.000 0.811 155 E CB 0.301 29.813 29.700 -0.313 0.000 0.762 155 E HN 0.686 8.921 8.360 -0.207 0.000 0.450 156 H N -5.833 113.238 119.070 0.002 0.000 2.790 156 H HA 0.258 nan 4.556 nan 0.000 0.232 156 H C -1.915 173.416 175.328 0.005 0.000 1.313 156 H CA -1.337 54.713 56.048 0.004 0.000 1.011 156 H CB -0.147 29.618 29.762 0.004 0.000 2.105 156 H HN -0.361 7.499 8.280 -0.700 0.000 0.580 157 T N -2.585 111.964 114.554 -0.009 0.000 2.908 157 T HA 0.294 nan 4.350 nan 0.000 0.290 157 T C -1.800 172.900 174.700 -0.001 0.000 1.034 157 T CA -3.269 58.836 62.100 0.009 0.000 1.010 157 T CB 0.853 69.698 68.868 -0.038 0.000 1.068 157 T HN -0.550 7.649 8.240 -0.068 0.000 0.481 158 P HA 0.189 nan 4.420 nan 0.000 0.274 158 P C -0.701 176.626 177.300 0.046 0.000 1.237 158 P CA -0.603 62.510 63.100 0.022 0.000 0.793 158 P CB 0.854 32.561 31.700 0.011 0.000 0.977 159 S N 0.812 116.541 115.700 0.049 0.000 2.617 159 S HA 0.099 nan 4.470 nan 0.000 0.269 159 S C 1.463 176.086 174.600 0.037 0.000 1.292 159 S CA -1.222 57.011 58.200 0.054 0.000 1.010 159 S CB 2.312 65.544 63.200 0.054 0.000 0.944 159 S HN 0.029 8.620 8.310 0.040 -0.257 0.536 160 A N 2.610 125.450 122.820 0.033 0.000 1.933 160 A HA -0.163 nan 4.320 nan 0.000 0.218 160 A C 2.263 179.858 177.584 0.019 0.000 1.175 160 A CA 2.748 54.799 52.037 0.024 0.000 0.628 160 A CB -0.569 18.442 19.000 0.020 0.000 0.814 160 A HN 0.766 8.937 8.150 0.035 0.000 0.444 161 L N -1.050 120.185 121.223 0.020 0.000 2.046 161 L HA -0.246 nan 4.340 nan 0.000 0.208 161 L C 1.581 178.462 176.870 0.018 0.000 1.077 161 L CA 2.544 57.395 54.840 0.018 0.000 0.747 161 L CB -0.646 41.424 42.059 0.019 0.000 0.896 161 L HN -0.098 8.139 8.230 0.023 0.006 0.432 162 A N -0.363 122.470 122.820 0.021 0.000 1.858 162 A HA -0.348 nan 4.320 nan 0.000 0.216 162 A C 2.089 179.682 177.584 0.014 0.000 1.190 162 A CA 3.125 55.174 52.037 0.020 0.000 0.617 162 A CB -0.839 18.174 19.000 0.021 0.000 0.827 162 A HN -0.620 7.465 8.150 0.025 0.080 0.443 163 I N -2.094 118.483 120.570 0.011 0.000 2.264 163 I HA -0.587 nan 4.170 nan 0.000 0.248 163 I C 2.117 178.232 176.117 -0.002 0.000 1.111 163 I CA 3.929 65.230 61.300 0.002 0.000 1.382 163 I CB -0.245 37.757 38.000 0.003 0.000 1.060 163 I HN -0.308 7.912 8.210 0.016 0.000 0.418 164 M N 0.026 119.629 119.600 0.004 0.000 2.059 164 M HA -0.513 nan 4.480 nan 0.000 0.259 164 M C 1.787 178.089 176.300 0.003 0.000 1.072 164 M CA 3.923 59.225 55.300 0.004 0.000 1.117 164 M CB -0.177 32.428 32.600 0.008 0.000 1.320 164 M HN -0.355 7.933 8.290 0.009 0.008 0.408 165 E N -1.086 119.119 120.200 0.008 0.000 2.013 165 E HA -0.437 nan 4.350 nan 0.000 0.202 165 E C 2.513 179.114 176.600 0.002 0.000 1.018 165 E CA 3.274 59.680 56.400 0.010 0.000 0.834 165 E CB -0.509 29.203 29.700 0.020 0.000 0.770 165 E HN 0.225 8.482 8.360 0.011 0.109 0.459 166 N N -0.929 117.776 118.700 0.009 0.000 2.091 166 N HA -0.360 nan 4.740 nan 0.000 0.193 166 N C 2.218 177.707 175.510 -0.035 0.000 1.021 166 N CA 3.172 56.226 53.050 0.008 0.000 0.862 166 N CB -0.350 38.151 38.487 0.022 0.000 1.018 166 N HN -0.334 8.054 8.380 0.015 0.000 0.429 167 A N -1.517 121.277 122.820 -0.043 0.000 1.972 167 A HA -0.263 nan 4.320 nan 0.000 0.219 167 A C 2.084 179.611 177.584 -0.095 0.000 1.169 167 A CA 3.016 55.008 52.037 -0.075 0.000 0.635 167 A CB -0.562 18.403 19.000 -0.059 0.000 0.810 167 A HN -0.280 7.854 8.150 -0.027 0.000 0.446 168 N N -1.757 116.904 118.700 -0.064 0.000 2.290 168 N HA -0.109 nan 4.740 nan 0.000 0.179 168 N C 2.046 177.454 175.510 -0.170 0.000 1.016 168 N CA 2.523 55.535 53.050 -0.064 0.000 0.871 168 N CB 0.517 39.022 38.487 0.030 0.000 0.987 168 N HN -0.578 7.668 8.380 -0.038 0.110 0.431 169 V N 1.376 121.210 119.914 -0.132 0.000 2.427 169 V HA -0.346 nan 4.120 nan 0.000 0.248 169 V C 1.720 177.613 176.094 -0.335 0.000 1.051 169 V CA 4.143 66.335 62.300 -0.180 0.000 1.048 169 V CB -0.911 30.871 31.823 -0.069 0.000 0.666 169 V HN 0.231 8.372 8.190 -0.081 0.000 0.456 170 L N -1.517 119.540 121.223 -0.276 0.000 2.056 170 L HA -0.371 nan 4.340 nan 0.000 0.207 170 L C 1.795 178.511 176.870 -0.257 0.000 1.078 170 L CA 3.388 58.058 54.840 -0.282 0.000 0.749 170 L CB -0.694 41.274 42.059 -0.153 0.000 0.901 170 L HN 0.460 8.465 8.230 -0.186 0.114 0.433 171 A N -0.998 121.620 122.820 -0.336 0.000 1.877 171 A HA -0.357 nan 4.320 nan 0.000 0.216 171 A C 1.781 179.020 177.584 -0.576 0.000 1.186 171 A CA 3.195 54.957 52.037 -0.458 0.000 0.620 171 A CB -1.045 17.590 19.000 -0.608 0.000 0.822 171 A HN -0.501 7.466 8.150 -0.305 0.000 0.443 172 R N -0.927 119.186 120.500 -0.645 0.000 2.115 172 R HA -0.366 nan 4.340 nan 0.000 0.239 172 R C 1.873 177.991 176.300 -0.303 0.000 1.133 172 R CA 2.928 58.774 56.100 -0.424 0.000 0.935 172 R CB -0.508 29.626 30.300 -0.277 0.000 0.853 172 R HN -0.152 7.634 8.270 -0.626 0.108 0.433 173 Y N -0.585 119.404 120.300 -0.518 0.000 2.128 173 Y HA -0.469 nan 4.550 nan 0.000 0.284 173 Y C 1.180 176.905 175.900 -0.291 0.000 1.154 173 Y CA 3.003 60.785 58.100 -0.530 0.000 1.149 173 Y CB -0.486 37.339 38.460 -1.059 0.000 0.976 173 Y HN -0.334 7.718 8.280 -0.380 0.000 0.505 174 A N -1.862 120.543 122.820 -0.692 0.000 1.884 174 A HA -0.567 nan 4.320 nan 0.000 0.219 174 A C 2.012 179.371 177.584 -0.376 0.000 1.197 174 A CA 3.154 54.816 52.037 -0.626 0.000 0.637 174 A CB -1.311 17.504 19.000 -0.308 0.000 0.827 174 A HN -0.015 7.908 8.150 -0.379 0.000 0.450 175 S N -1.523 114.031 115.700 -0.242 0.000 2.365 175 S HA -0.345 nan 4.470 nan 0.000 0.225 175 S C 2.105 176.636 174.600 -0.116 0.000 1.039 175 S CA 3.364 61.497 58.200 -0.111 0.000 1.033 175 S CB -0.248 62.933 63.200 -0.032 0.000 0.887 175 S HN -0.441 7.710 8.310 -0.266 0.000 0.447 176 I N 0.894 121.375 120.570 -0.148 0.000 2.099 176 I HA -0.607 nan 4.170 nan 0.000 0.239 176 I C 1.522 177.576 176.117 -0.106 0.000 1.066 176 I CA 4.060 65.301 61.300 -0.098 0.000 1.324 176 I CB -0.055 37.902 38.000 -0.072 0.000 1.037 176 I HN -0.799 7.300 8.210 -0.184 0.000 0.401 177 C N -1.425 117.750 119.300 -0.210 0.000 2.376 177 C HA -0.529 nan 4.460 nan 0.000 0.275 177 C C 2.769 177.711 174.990 -0.079 0.000 1.200 177 C CA 4.211 63.131 59.018 -0.163 0.000 1.756 177 C CB -1.773 25.769 27.740 -0.330 0.000 2.050 177 C HN -0.320 7.696 8.230 -0.357 0.000 0.460 178 Q N -2.700 117.049 119.800 -0.086 0.000 2.170 178 Q HA -0.362 nan 4.340 nan 0.000 0.203 178 Q C 2.967 178.954 176.000 -0.022 0.000 0.976 178 Q CA 3.104 58.890 55.803 -0.029 0.000 0.858 178 Q CB -0.453 28.281 28.738 -0.007 0.000 0.907 178 Q HN -0.155 8.033 8.270 -0.136 0.000 0.433 179 Q N -2.004 117.779 119.800 -0.028 0.000 2.437 179 Q HA -0.154 nan 4.340 nan 0.000 0.210 179 Q C 0.525 176.520 176.000 -0.009 0.000 0.972 179 Q CA 1.681 57.472 55.803 -0.020 0.000 0.903 179 Q CB -0.514 28.212 28.738 -0.019 0.000 0.967 179 Q HN -0.400 7.845 8.270 -0.042 0.000 0.486 180 N N -2.527 116.172 118.700 -0.002 0.000 2.291 180 N HA 0.102 nan 4.740 nan 0.000 0.244 180 N C -0.514 175.011 175.510 0.024 0.000 1.216 180 N CA -0.162 52.898 53.050 0.016 0.000 0.879 180 N CB 1.006 39.511 38.487 0.031 0.000 1.167 180 N HN -0.606 7.576 8.380 -0.010 0.193 0.515 181 G N 0.684 109.494 108.800 0.016 0.000 2.249 181 G HA2 -0.502 nan 3.960 nan 0.000 0.273 181 G HA3 -0.502 nan 3.960 nan 0.000 0.273 181 G C -1.520 173.410 174.900 0.049 0.000 1.036 181 G CA 1.263 46.380 45.100 0.028 0.000 0.824 181 G HN -0.054 8.084 8.290 0.005 0.155 0.504 182 I N -0.588 120.010 120.570 0.046 0.000 2.362 182 I HA 0.365 nan 4.170 nan 0.000 0.289 182 I C -0.196 175.967 176.117 0.076 0.000 0.994 182 I CA -2.191 59.152 61.300 0.070 0.000 1.158 182 I CB 1.010 39.047 38.000 0.061 0.000 1.315 182 I HN -0.358 7.755 8.210 0.025 0.112 0.451 183 V N 8.747 128.743 119.914 0.137 0.000 2.421 183 V HA 0.084 nan 4.120 nan 0.000 0.271 183 V C -1.814 174.367 176.094 0.145 0.000 1.031 183 V CA -2.408 59.969 62.300 0.127 0.000 1.032 183 V CB -0.183 31.717 31.823 0.128 0.000 1.009 183 V HN 0.294 8.589 8.190 0.177 0.000 0.477 184 P HA 0.407 nan 4.420 nan 0.000 0.286 184 P C -1.559 175.829 177.300 0.147 0.000 1.269 184 P CA -1.036 62.111 63.100 0.079 0.000 0.787 184 P CB 0.622 32.206 31.700 -0.194 0.000 0.920 185 I N 3.635 124.358 120.570 0.255 0.000 2.307 185 I HA 0.252 nan 4.170 nan 0.000 0.289 185 I C -1.085 175.149 176.117 0.195 0.000 1.021 185 I CA -0.886 60.509 61.300 0.159 0.000 1.224 185 I CB 0.883 38.971 38.000 0.147 0.000 1.376 185 I HN 0.005 8.440 8.210 0.374 0.000 0.470 186 V N 8.680 128.658 119.914 0.106 0.000 2.432 186 V HA 0.299 nan 4.120 nan 0.000 0.271 186 V C -1.652 174.460 176.094 0.029 0.000 1.046 186 V CA -0.515 61.831 62.300 0.077 0.000 0.945 186 V CB 0.495 32.301 31.823 -0.028 0.000 0.992 186 V HN 0.240 8.460 8.190 0.050 0.000 0.471 187 A N 7.895 130.748 122.820 0.055 0.000 2.508 187 A HA 0.666 nan 4.320 nan 0.000 0.336 187 A C -2.855 174.746 177.584 0.028 0.000 1.360 187 A CA -2.930 49.126 52.037 0.033 0.000 0.841 187 A CB 0.772 19.801 19.000 0.049 0.000 1.136 187 A HN 0.129 8.338 8.150 0.097 0.000 0.489 188 P HA 0.076 nan 4.420 nan 0.000 0.225 188 P C -1.970 175.338 177.300 0.013 0.000 1.830 188 P CA -1.024 62.075 63.100 -0.002 0.000 1.051 188 P CB -1.107 30.574 31.700 -0.032 0.000 1.929 189 E N 1.793 122.008 120.200 0.026 0.000 2.328 189 E HA -0.103 nan 4.350 nan 0.000 0.265 189 E C -1.308 175.308 176.600 0.028 0.000 1.057 189 E CA -0.559 55.862 56.400 0.036 0.000 0.916 189 E CB 0.347 30.071 29.700 0.040 0.000 0.993 189 E HN -0.510 7.823 8.360 0.029 0.044 0.446 190 I N 5.977 126.566 120.570 0.032 0.000 2.392 190 I HA 0.307 nan 4.170 nan 0.000 0.295 190 I C -0.082 176.048 176.117 0.022 0.000 0.985 190 I CA -1.399 59.912 61.300 0.018 0.000 1.221 190 I CB 1.714 39.721 38.000 0.011 0.000 1.366 190 I HN 0.120 8.661 8.210 0.045 -0.305 0.467 191 L N 7.455 128.682 121.223 0.007 0.000 2.410 191 L HA 0.113 nan 4.340 nan 0.000 0.273 191 L C -0.605 176.282 176.870 0.028 0.000 1.152 191 L CA -1.377 53.464 54.840 0.001 0.000 0.855 191 L CB -0.073 41.977 42.059 -0.015 0.000 1.129 191 L HN 0.319 8.547 8.230 -0.004 0.000 0.463 192 P HA 0.363 nan 4.420 nan 0.000 0.244 192 P C -1.926 175.292 177.300 -0.138 0.000 1.632 192 P CA -0.330 62.743 63.100 -0.044 0.000 0.944 192 P CB -0.066 31.513 31.700 -0.201 0.000 1.569 193 D N -0.419 119.970 120.400 -0.019 0.000 2.252 193 D HA 0.169 nan 4.640 nan 0.000 0.245 193 D C -0.704 175.631 176.300 0.059 0.000 1.009 193 D CA -0.557 53.410 54.000 -0.055 0.000 0.870 193 D CB 2.439 43.172 40.800 -0.112 0.000 1.251 193 D HN -0.956 7.343 8.370 0.061 0.107 0.460 194 G N -2.000 106.782 108.800 -0.030 0.000 2.384 194 G HA2 -0.271 nan 3.960 nan 0.000 0.668 194 G HA3 -0.271 nan 3.960 nan 0.000 0.668 194 G C -2.514 172.314 174.900 -0.120 0.000 1.280 194 G CA -0.224 44.877 45.100 0.002 0.000 0.992 194 G HN -0.477 7.777 8.290 -0.061 0.000 0.512 195 D N -3.853 116.515 120.400 -0.053 0.000 2.424 195 D HA 0.040 nan 4.640 nan 0.000 0.220 195 D C -0.404 175.870 176.300 -0.043 0.000 1.150 195 D CA -0.451 53.511 54.000 -0.063 0.000 0.831 195 D CB -0.323 40.471 40.800 -0.012 0.000 0.981 195 D HN 0.105 8.492 8.370 0.027 0.000 0.500 196 H N -2.825 116.262 119.070 0.028 0.000 2.732 196 H HA 0.011 nan 4.556 nan 0.000 0.351 196 H C -0.317 175.046 175.328 0.057 0.000 1.090 196 H CA -0.753 55.313 56.048 0.031 0.000 1.431 196 H CB 0.807 30.580 29.762 0.018 0.000 1.447 196 H HN -0.428 7.651 8.280 -0.193 0.085 0.582 197 D N 1.854 122.347 120.400 0.155 0.000 2.403 197 D HA -0.129 nan 4.640 nan 0.000 0.278 197 D C 0.165 176.528 176.300 0.104 0.000 1.230 197 D CA -0.589 53.504 54.000 0.155 0.000 1.062 197 D CB 0.932 41.856 40.800 0.207 0.000 1.119 197 D HN -0.003 8.466 8.370 0.164 0.000 0.557 198 L N -0.628 120.533 121.223 -0.102 0.000 2.072 198 L HA -0.151 nan 4.340 nan 0.000 0.205 198 L C 1.403 178.222 176.870 -0.085 0.000 1.079 198 L CA 2.939 57.605 54.840 -0.290 0.000 0.752 198 L CB 0.307 41.817 42.059 -0.915 0.000 0.906 198 L HN -0.430 7.762 8.230 -0.064 0.000 0.436 199 K N -1.794 118.590 120.400 -0.025 0.000 2.020 199 K HA -0.509 nan 4.320 nan 0.000 0.212 199 K C 2.227 178.870 176.600 0.071 0.000 1.050 199 K CA 3.650 59.957 56.287 0.033 0.000 0.929 199 K CB -0.618 31.911 32.500 0.049 0.000 0.714 199 K HN -0.076 8.164 8.250 -0.017 0.000 0.443 200 R N -1.811 118.733 120.500 0.073 0.000 2.127 200 R HA -0.246 nan 4.340 nan 0.000 0.238 200 R C 1.952 178.291 176.300 0.065 0.000 1.134 200 R CA 3.091 59.231 56.100 0.067 0.000 0.975 200 R CB -0.219 30.117 30.300 0.060 0.000 0.865 200 R HN -0.522 8.034 8.270 0.079 -0.239 0.447 201 C N -0.475 118.867 119.300 0.070 0.000 2.453 201 C HA -0.219 nan 4.460 nan 0.000 0.277 201 C C 1.381 176.401 174.990 0.050 0.000 1.262 201 C CA 2.759 61.799 59.018 0.037 0.000 1.718 201 C CB -1.710 26.084 27.740 0.090 0.000 2.031 201 C HN -0.357 7.807 8.230 0.103 0.127 0.480 202 Q N 0.548 120.385 119.800 0.061 0.000 2.096 202 Q HA -0.436 nan 4.340 nan 0.000 0.204 202 Q C 1.756 177.801 176.000 0.076 0.000 0.982 202 Q CA 3.508 59.347 55.803 0.059 0.000 0.850 202 Q CB -0.198 28.572 28.738 0.054 0.000 0.901 202 Q HN -0.386 7.915 8.270 0.052 0.000 0.422 203 Y N -0.433 119.866 120.300 -0.002 0.000 2.145 203 Y HA -0.460 nan 4.550 nan 0.000 0.286 203 Y C 1.978 177.875 175.900 -0.006 0.000 1.145 203 Y CA 3.949 62.049 58.100 0.001 0.000 1.148 203 Y CB 0.244 38.704 38.460 0.001 0.000 0.981 203 Y HN -0.402 8.014 8.280 0.227 0.000 0.507 204 V N -1.845 118.154 119.914 0.143 0.000 2.358 204 V HA -0.548 nan 4.120 nan 0.000 0.246 204 V C 1.979 178.064 176.094 -0.016 0.000 1.047 204 V CA 4.354 66.685 62.300 0.053 0.000 1.035 204 V CB -0.806 31.028 31.823 0.018 0.000 0.658 204 V HN -0.192 8.109 8.190 0.184 0.000 0.452 205 T N -1.326 113.225 114.554 -0.006 0.000 2.684 205 T HA -0.454 nan 4.350 nan 0.000 0.267 205 T C 1.728 176.412 174.700 -0.026 0.000 1.036 205 T CA 4.426 66.523 62.100 -0.005 0.000 1.148 205 T CB -0.843 68.038 68.868 0.020 0.000 0.863 205 T HN 0.236 8.485 8.240 0.014 0.000 0.436 206 E N 2.218 122.384 120.200 -0.057 0.000 2.038 206 E HA -0.446 nan 4.350 nan 0.000 0.195 206 E C 2.023 178.571 176.600 -0.087 0.000 1.000 206 E CA 3.140 59.496 56.400 -0.074 0.000 0.803 206 E CB -0.361 29.268 29.700 -0.118 0.000 0.750 206 E HN -0.416 7.910 8.360 -0.057 0.000 0.448 207 K N -0.768 119.540 120.400 -0.154 0.000 2.211 207 K HA -0.288 nan 4.320 nan 0.000 0.204 207 K C 2.584 179.151 176.600 -0.055 0.000 1.047 207 K CA 3.101 59.313 56.287 -0.125 0.000 0.935 207 K CB -0.128 32.273 32.500 -0.164 0.000 0.728 207 K HN -0.752 7.364 8.250 -0.224 0.000 0.452 208 V N 0.335 120.224 119.914 -0.041 0.000 2.255 208 V HA -0.336 nan 4.120 nan 0.000 0.243 208 V C 1.800 177.884 176.094 -0.015 0.000 1.038 208 V CA 4.310 66.595 62.300 -0.025 0.000 1.008 208 V CB -0.421 31.390 31.823 -0.020 0.000 0.645 208 V HN -0.578 7.458 8.190 -0.050 0.124 0.449 209 L N -1.993 119.236 121.223 0.010 0.000 2.129 209 L HA -0.486 nan 4.340 nan 0.000 0.212 209 L C 2.180 179.135 176.870 0.142 0.000 1.087 209 L CA 3.342 58.231 54.840 0.082 0.000 0.757 209 L CB -1.313 40.812 42.059 0.110 0.000 0.896 209 L HN 0.018 8.249 8.230 0.001 0.000 0.434 210 A N -1.425 121.436 122.820 0.068 0.000 1.855 210 A HA -0.320 nan 4.320 nan 0.000 0.215 210 A C 1.644 179.255 177.584 0.045 0.000 1.191 210 A CA 3.038 55.114 52.037 0.065 0.000 0.613 210 A CB -1.072 17.936 19.000 0.013 0.000 0.829 210 A HN 0.163 8.306 8.150 0.025 0.022 0.442 211 A N -2.164 120.659 122.820 0.005 0.000 1.940 211 A HA -0.278 nan 4.320 nan 0.000 0.219 211 A C 2.284 179.842 177.584 -0.044 0.000 1.176 211 A CA 3.064 55.092 52.037 -0.014 0.000 0.631 211 A CB -0.548 18.440 19.000 -0.020 0.000 0.814 211 A HN -0.533 7.553 8.150 -0.004 0.062 0.446 212 V N -1.218 118.640 119.914 -0.094 0.000 2.453 212 V HA -0.353 nan 4.120 nan 0.000 0.247 212 V C 1.916 177.820 176.094 -0.317 0.000 1.048 212 V CA 4.439 66.604 62.300 -0.224 0.000 1.049 212 V CB -0.791 30.831 31.823 -0.335 0.000 0.672 212 V HN 0.108 8.244 8.190 -0.070 0.012 0.457 213 Y N -1.512 118.773 120.300 -0.026 0.000 2.457 213 Y HA -0.373 nan 4.550 nan 0.000 0.292 213 Y C 1.937 177.829 175.900 -0.013 0.000 1.125 213 Y CA 3.627 61.715 58.100 -0.021 0.000 1.254 213 Y CB -0.207 38.241 38.460 -0.021 0.000 1.012 213 Y HN -0.317 7.955 8.280 -0.014 0.000 0.555 214 K N 0.212 120.658 120.400 0.078 0.000 2.044 214 K HA -0.294 nan 4.320 nan 0.000 0.204 214 K C 1.601 178.211 176.600 0.018 0.000 1.049 214 K CA 1.748 58.062 56.287 0.045 0.000 0.945 214 K CB -0.658 31.858 32.500 0.027 0.000 0.724 214 K HN -0.323 7.945 8.250 0.062 0.020 0.440 215 A N -0.910 121.913 122.820 0.004 0.000 1.917 215 A HA -0.239 nan 4.320 nan 0.000 0.219 215 A C 2.539 180.170 177.584 0.079 0.000 1.182 215 A CA 2.998 55.059 52.037 0.040 0.000 0.633 215 A CB -0.945 18.058 19.000 0.005 0.000 0.819 215 A HN -0.567 7.575 8.150 -0.013 0.000 0.448 216 L N -3.902 117.320 121.223 -0.003 0.000 2.093 216 L HA -0.367 nan 4.340 nan 0.000 0.208 216 L C 1.881 178.773 176.870 0.037 0.000 1.085 216 L CA 2.777 57.620 54.840 0.005 0.000 0.755 216 L CB -0.576 41.454 42.059 -0.048 0.000 0.904 216 L HN -0.295 7.898 8.230 -0.052 0.006 0.435 217 S N -0.573 115.144 115.700 0.029 0.000 2.356 217 S HA -0.317 nan 4.470 nan 0.000 0.223 217 S C 2.472 177.004 174.600 -0.114 0.000 1.032 217 S CA 3.410 61.611 58.200 0.001 0.000 1.005 217 S CB -0.440 62.772 63.200 0.020 0.000 0.867 217 S HN -0.652 7.590 8.310 0.041 0.093 0.449 218 D N 2.171 122.493 120.400 -0.131 0.000 2.149 218 D HA -0.223 nan 4.640 nan 0.000 0.198 218 D C 1.799 177.781 176.300 -0.531 0.000 0.990 218 D CA 2.868 56.700 54.000 -0.280 0.000 0.839 218 D CB -0.225 40.459 40.800 -0.194 0.000 0.948 218 D HN -0.052 8.283 8.370 -0.059 0.000 0.460 219 H N -3.584 115.308 119.070 -0.296 0.000 2.556 219 H HA -0.001 nan 4.556 nan 0.000 0.268 219 H C -1.085 174.176 175.328 -0.112 0.000 0.996 219 H CA 1.008 56.930 56.048 -0.210 0.000 1.157 219 H CB 0.340 30.047 29.762 -0.091 0.000 1.355 219 H HN -0.653 7.524 8.280 -0.004 0.101 0.597 220 H N -6.427 112.693 119.070 0.083 0.000 2.839 220 H HA -0.340 nan 4.556 nan 0.000 0.298 220 H C -0.514 174.867 175.328 0.088 0.000 1.224 220 H CA 0.550 56.640 56.048 0.070 0.000 1.144 220 H CB -2.754 27.034 29.762 0.043 0.000 1.372 220 H HN -0.526 7.389 8.280 -0.297 0.187 0.408 221 I N -2.332 118.334 120.570 0.160 0.000 2.519 221 I HA -0.117 nan 4.170 nan 0.000 0.287 221 I C -0.079 176.150 176.117 0.185 0.000 1.047 221 I CA -1.364 60.017 61.300 0.135 0.000 1.381 221 I CB 0.357 38.392 38.000 0.058 0.000 1.417 221 I HN -0.560 7.720 8.210 0.116 0.000 0.540 222 Y N 7.625 127.952 120.300 0.046 0.000 2.616 222 Y HA 0.007 nan 4.550 nan 0.000 0.350 222 Y C -0.130 175.804 175.900 0.057 0.000 1.119 222 Y CA -1.089 57.041 58.100 0.050 0.000 1.467 222 Y CB -0.963 37.519 38.460 0.037 0.000 1.287 222 Y HN -0.083 8.646 8.280 0.257 -0.294 0.504 223 L N 7.043 128.193 121.223 -0.121 0.000 2.089 223 L HA -0.619 nan 4.340 nan 0.000 0.213 223 L C 1.209 177.943 176.870 -0.228 0.000 1.079 223 L CA 3.429 58.201 54.840 -0.115 0.000 0.758 223 L CB -0.497 41.529 42.059 -0.055 0.000 0.891 223 L HN 0.003 8.210 8.230 -0.039 0.000 0.433 224 E N -3.367 116.493 120.200 -0.567 0.000 2.268 224 E HA -0.199 nan 4.350 nan 0.000 0.195 224 E C 0.871 177.384 176.600 -0.144 0.000 0.995 224 E CA 1.806 57.970 56.400 -0.395 0.000 0.836 224 E CB -0.787 28.587 29.700 -0.543 0.000 0.763 224 E HN 0.218 7.975 8.360 -0.961 0.027 0.491 225 G N -4.178 104.552 108.800 -0.117 0.000 3.609 225 G HA2 0.176 nan 3.960 nan 0.000 0.280 225 G HA3 0.176 nan 3.960 nan 0.000 0.280 225 G C -0.658 174.292 174.900 0.084 0.000 1.155 225 G CA -0.583 44.615 45.100 0.164 0.000 0.876 225 G HN -0.252 7.672 8.290 -0.331 0.168 0.535 226 T N -2.501 112.063 114.554 0.017 0.000 2.831 226 T HA 0.474 nan 4.350 nan 0.000 0.287 226 T C -1.834 172.849 174.700 -0.028 0.000 1.070 226 T CA -2.311 59.794 62.100 0.008 0.000 1.010 226 T CB 3.095 71.974 68.868 0.018 0.000 1.264 226 T HN -0.748 7.393 8.240 -0.020 0.087 0.532 227 L N -2.357 118.847 121.223 -0.032 0.000 2.465 227 L HA 0.846 nan 4.340 nan 0.000 0.257 227 L C -2.502 174.330 176.870 -0.063 0.000 0.988 227 L CA -0.633 54.158 54.840 -0.082 0.000 0.827 227 L CB 4.783 46.761 42.059 -0.133 0.000 1.397 227 L HN -0.208 8.018 8.230 -0.007 0.000 0.410 228 L N 1.032 122.187 121.223 -0.114 0.000 2.346 228 L HA 0.718 nan 4.340 nan 0.000 0.276 228 L C -2.598 174.159 176.870 -0.189 0.000 1.006 228 L CA -1.183 53.587 54.840 -0.116 0.000 0.817 228 L CB 3.552 45.547 42.059 -0.108 0.000 1.272 228 L HN 0.751 8.882 8.230 -0.165 0.000 0.421 229 K N 7.142 127.460 120.400 -0.137 0.000 2.624 229 K HA 0.461 nan 4.320 nan 0.000 0.200 229 K C -2.487 174.054 176.600 -0.099 0.000 1.036 229 K CA -3.243 52.961 56.287 -0.138 0.000 1.029 229 K CB 0.996 33.464 32.500 -0.052 0.000 1.317 229 K HN 0.468 8.665 8.250 -0.089 0.000 0.555 230 P HA 0.224 nan 4.420 nan 0.000 0.292 230 P C -2.132 175.224 177.300 0.092 0.000 1.304 230 P CA -1.570 61.502 63.100 -0.047 0.000 0.848 230 P CB 1.900 33.552 31.700 -0.080 0.000 1.260 231 N N -1.148 117.644 118.700 0.154 0.000 2.495 231 N HA 0.021 nan 4.740 nan 0.000 0.280 231 N C -0.953 174.740 175.510 0.305 0.000 1.168 231 N CA -1.045 52.145 53.050 0.233 0.000 0.978 231 N CB 1.316 39.889 38.487 0.145 0.000 1.191 231 N HN 0.027 8.468 8.380 0.101 0.000 0.497 232 M N -0.694 119.063 119.600 0.261 0.000 2.228 232 M HA -0.085 nan 4.480 nan 0.000 0.326 232 M C -0.127 176.229 176.300 0.092 0.000 1.122 232 M CA -0.010 55.360 55.300 0.117 0.000 1.161 232 M CB 1.535 34.091 32.600 -0.073 0.000 1.437 232 M HN -0.128 8.301 8.290 0.232 0.000 0.465 233 V N 2.607 122.554 119.914 0.055 0.000 2.421 233 V HA -0.094 nan 4.120 nan 0.000 0.271 233 V C -1.084 175.021 176.094 0.018 0.000 1.031 233 V CA 0.590 62.914 62.300 0.040 0.000 1.032 233 V CB -1.337 30.498 31.823 0.019 0.000 1.009 233 V HN 0.132 8.344 8.190 0.035 0.000 0.477 234 T N 8.869 123.455 114.554 0.052 0.000 2.956 234 T HA 0.391 nan 4.350 nan 0.000 0.312 234 T C -2.725 172.034 174.700 0.100 0.000 1.151 234 T CA -1.823 60.309 62.100 0.053 0.000 1.024 234 T CB 2.876 71.808 68.868 0.107 0.000 1.140 234 T HN -0.410 7.881 8.240 0.085 0.000 0.473 235 P HA 0.163 nan 4.420 nan 0.000 0.275 235 P C -0.369 176.872 177.300 -0.098 0.000 1.270 235 P CA -0.775 62.332 63.100 0.011 0.000 0.791 235 P CB 0.772 32.507 31.700 0.058 0.000 1.089 236 G N -2.863 105.588 108.800 -0.582 0.000 2.544 236 G HA2 -0.015 nan 3.960 nan 0.000 0.242 236 G HA3 -0.015 nan 3.960 nan 0.000 0.242 236 G C 0.965 175.854 174.900 -0.019 0.000 1.247 236 G CA -0.753 44.079 45.100 -0.446 0.000 0.840 236 G HN 0.040 7.870 8.290 -0.767 0.000 0.578 237 H N 4.325 123.349 119.070 -0.077 0.000 2.521 237 H HA -0.344 nan 4.556 nan 0.000 0.286 237 H C 0.705 176.019 175.328 -0.024 0.000 1.034 237 H CA 2.139 58.178 56.048 -0.015 0.000 1.278 237 H CB 0.183 29.966 29.762 0.036 0.000 1.386 237 H HN 0.691 8.919 8.280 0.068 0.093 0.567 238 A N -2.256 120.600 122.820 0.060 0.000 2.267 238 A HA 0.104 nan 4.320 nan 0.000 0.213 238 A C -0.480 177.097 177.584 -0.012 0.000 1.192 238 A CA -0.567 51.479 52.037 0.015 0.000 0.851 238 A CB 0.206 19.201 19.000 -0.007 0.000 0.881 238 A HN -0.415 7.687 8.150 0.017 0.058 0.494 239 C N -1.476 117.805 119.300 -0.032 0.000 2.692 239 C HA -0.173 nan 4.460 nan 0.000 0.409 239 C C 1.671 176.659 174.990 -0.003 0.000 1.284 239 C CA 1.423 60.427 59.018 -0.023 0.000 1.909 239 C CB 0.277 28.012 27.740 -0.008 0.000 2.713 239 C HN -0.311 7.698 8.230 -0.040 0.197 0.649 240 T N 1.493 116.044 114.554 -0.005 0.000 2.953 240 T HA -0.089 nan 4.350 nan 0.000 0.247 240 T C 0.357 175.024 174.700 -0.055 0.000 1.029 240 T CA 1.206 63.292 62.100 -0.023 0.000 1.144 240 T CB 0.083 68.938 68.868 -0.022 0.000 0.870 240 T HN 0.358 8.600 8.240 0.003 0.000 0.446 241 Q N 3.054 122.812 119.800 -0.070 0.000 2.286 241 Q HA -0.100 nan 4.340 nan 0.000 0.267 241 Q C -0.733 175.057 176.000 -0.350 0.000 1.028 241 Q CA 0.321 55.994 55.803 -0.217 0.000 0.901 241 Q CB 0.509 29.094 28.738 -0.255 0.000 1.183 241 Q HN -0.117 8.141 8.270 -0.020 0.000 0.392 242 K N 4.476 124.661 120.400 -0.357 0.000 2.144 242 K HA 0.100 nan 4.320 nan 0.000 0.270 242 K C -1.081 175.202 176.600 -0.528 0.000 1.005 242 K CA -0.213 55.903 56.287 -0.285 0.000 0.932 242 K CB 0.893 33.295 32.500 -0.164 0.000 1.021 242 K HN 0.260 8.334 8.250 -0.293 0.000 0.462 243 Y N -0.175 120.090 120.300 -0.057 0.000 2.602 243 Y HA 0.224 nan 4.550 nan 0.000 0.342 243 Y C -0.810 175.026 175.900 -0.108 0.000 1.029 243 Y CA -1.412 56.655 58.100 -0.056 0.000 1.080 243 Y CB 2.211 40.654 38.460 -0.028 0.000 1.284 243 Y HN -0.181 8.137 8.280 0.065 0.000 0.485 244 S N -0.180 115.562 115.700 0.070 0.000 2.672 244 S HA 0.297 nan 4.470 nan 0.000 0.276 244 S C 0.620 175.209 174.600 -0.020 0.000 1.207 244 S CA -1.288 56.882 58.200 -0.050 0.000 1.002 244 S CB 1.816 65.017 63.200 0.001 0.000 0.998 244 S HN 0.188 8.907 8.310 0.149 -0.320 0.542 245 H N 4.058 123.162 119.070 0.056 0.000 2.421 245 H HA -0.225 nan 4.556 nan 0.000 0.298 245 H C 2.464 177.813 175.328 0.035 0.000 1.087 245 H CA 3.142 59.214 56.048 0.039 0.000 1.330 245 H CB -0.062 29.719 29.762 0.032 0.000 1.388 245 H HN 0.681 8.858 8.280 -0.172 0.000 0.526 246 E N -0.820 119.471 120.200 0.153 0.000 2.051 246 E HA -0.324 nan 4.350 nan 0.000 0.192 246 E C 2.567 179.216 176.600 0.082 0.000 0.991 246 E CA 3.502 59.962 56.400 0.101 0.000 0.799 246 E CB -0.925 28.823 29.700 0.080 0.000 0.748 246 E HN -0.214 8.211 8.360 0.141 0.019 0.449 247 E N -0.212 120.040 120.200 0.088 0.000 2.106 247 E HA -0.255 nan 4.350 nan 0.000 0.192 247 E C 2.645 179.266 176.600 0.034 0.000 0.984 247 E CA 3.093 59.538 56.400 0.076 0.000 0.806 247 E CB -0.378 29.406 29.700 0.141 0.000 0.750 247 E HN -0.565 7.853 8.360 0.096 0.000 0.458 248 I N -0.505 120.093 120.570 0.047 0.000 2.394 248 I HA -0.463 nan 4.170 nan 0.000 0.251 248 I C 1.420 177.546 176.117 0.014 0.000 1.136 248 I CA 3.635 64.947 61.300 0.020 0.000 1.425 248 I CB -0.395 37.646 38.000 0.068 0.000 1.079 248 I HN -0.192 7.994 8.210 0.082 0.073 0.425 249 A N 0.273 123.116 122.820 0.038 0.000 1.854 249 A HA -0.248 nan 4.320 nan 0.000 0.214 249 A C 1.790 179.393 177.584 0.033 0.000 1.192 249 A CA 3.101 55.152 52.037 0.023 0.000 0.611 249 A CB -0.786 18.240 19.000 0.043 0.000 0.832 249 A HN 0.263 8.234 8.150 0.066 0.219 0.442 250 M N -0.474 119.151 119.600 0.042 0.000 2.065 250 M HA -0.429 nan 4.480 nan 0.000 0.259 250 M C 1.889 178.214 176.300 0.043 0.000 1.069 250 M CA 2.400 57.728 55.300 0.047 0.000 1.110 250 M CB -0.403 32.225 32.600 0.046 0.000 1.328 250 M HN 0.108 8.426 8.290 0.046 0.000 0.405 251 A N -2.512 120.323 122.820 0.026 0.000 1.892 251 A HA -0.406 nan 4.320 nan 0.000 0.218 251 A C 1.888 179.494 177.584 0.036 0.000 1.188 251 A CA 3.646 55.695 52.037 0.019 0.000 0.631 251 A CB -1.106 17.884 19.000 -0.017 0.000 0.822 251 A HN 0.001 8.162 8.150 0.017 0.000 0.447 252 T N 1.491 116.065 114.554 0.033 0.000 2.708 252 T HA -0.299 nan 4.350 nan 0.000 0.266 252 T C 2.036 176.797 174.700 0.102 0.000 1.037 252 T CA 4.731 66.868 62.100 0.060 0.000 1.146 252 T CB -0.339 68.531 68.868 0.003 0.000 0.865 252 T HN -0.680 7.569 8.240 0.014 0.000 0.435 253 V N 1.151 121.126 119.914 0.102 0.000 2.343 253 V HA -0.422 nan 4.120 nan 0.000 0.247 253 V C 1.768 177.948 176.094 0.144 0.000 1.051 253 V CA 4.811 67.201 62.300 0.150 0.000 1.036 253 V CB -1.106 30.801 31.823 0.140 0.000 0.654 253 V HN 0.037 8.271 8.190 0.073 0.000 0.451 254 T N 1.295 115.909 114.554 0.101 0.000 2.652 254 T HA -0.368 nan 4.350 nan 0.000 0.267 254 T C 1.425 176.174 174.700 0.081 0.000 1.039 254 T CA 5.073 67.225 62.100 0.087 0.000 1.153 254 T CB -0.585 68.321 68.868 0.063 0.000 0.863 254 T HN 0.053 8.343 8.240 0.084 0.000 0.428 255 A N 1.338 124.197 122.820 0.064 0.000 1.883 255 A HA -0.278 nan 4.320 nan 0.000 0.217 255 A C 1.937 179.544 177.584 0.040 0.000 1.186 255 A CA 3.128 55.191 52.037 0.042 0.000 0.624 255 A CB -0.883 18.138 19.000 0.034 0.000 0.822 255 A HN -0.424 7.764 8.150 0.063 0.000 0.444 256 L N -3.168 118.076 121.223 0.035 0.000 2.046 256 L HA -0.461 nan 4.340 nan 0.000 0.208 256 L C 2.489 179.435 176.870 0.126 0.000 1.077 256 L CA 2.809 57.617 54.840 -0.052 0.000 0.747 256 L CB -0.615 41.299 42.059 -0.242 0.000 0.896 256 L HN -0.617 7.646 8.230 0.056 0.000 0.432 257 R N -1.018 119.639 120.500 0.262 0.000 2.127 257 R HA -0.322 nan 4.340 nan 0.000 0.238 257 R C 2.142 178.546 176.300 0.173 0.000 1.134 257 R CA 3.261 59.550 56.100 0.316 0.000 0.975 257 R CB -0.198 30.228 30.300 0.210 0.000 0.865 257 R HN 0.069 8.395 8.270 0.210 0.071 0.447 258 R N -4.634 115.929 120.500 0.105 0.000 2.317 258 R HA 0.048 nan 4.340 nan 0.000 0.208 258 R C 0.450 176.773 176.300 0.039 0.000 0.914 258 R CA 1.388 57.522 56.100 0.057 0.000 1.060 258 R CB 0.459 30.779 30.300 0.034 0.000 1.015 258 R HN -0.296 7.904 8.270 0.098 0.128 0.498 259 T N -7.777 106.800 114.554 0.039 0.000 3.010 259 T HA 0.149 nan 4.350 nan 0.000 0.253 259 T C 0.005 174.651 174.700 -0.090 0.000 0.939 259 T CA 0.138 62.243 62.100 0.008 0.000 0.910 259 T CB 1.664 70.550 68.868 0.030 0.000 1.226 259 T HN -0.496 7.601 8.240 0.061 0.180 0.508 260 V N 5.974 125.826 119.914 -0.103 0.000 2.364 260 V HA 0.467 nan 4.120 nan 0.000 0.272 260 V C -1.548 174.577 176.094 0.051 0.000 1.036 260 V CA -3.298 58.817 62.300 -0.309 0.000 0.880 260 V CB -0.500 31.000 31.823 -0.540 0.000 0.991 260 V HN 0.234 8.327 8.190 0.015 0.106 0.460 261 P HA 0.357 nan 4.420 nan 0.000 0.271 261 P C -0.838 176.541 177.300 0.131 0.000 1.218 261 P CA -1.717 61.372 63.100 -0.018 0.000 0.780 261 P CB -0.544 31.085 31.700 -0.119 0.000 0.901 262 P HA -0.102 nan 4.420 nan 0.000 0.236 262 P C -0.477 176.796 177.300 -0.046 0.000 1.172 262 P CA 1.410 64.423 63.100 -0.145 0.000 0.759 262 P CB -0.340 31.225 31.700 -0.224 0.000 0.843 263 A N -3.047 119.764 122.820 -0.016 0.000 1.970 263 A HA -0.042 nan 4.320 nan 0.000 0.216 263 A C 0.136 177.710 177.584 -0.016 0.000 1.170 263 A CA 0.896 52.912 52.037 -0.035 0.000 0.645 263 A CB 0.328 19.293 19.000 -0.057 0.000 0.816 263 A HN -0.227 7.840 8.150 -0.019 0.071 0.447 264 V N 0.015 119.956 119.914 0.044 0.000 2.540 264 V HA -0.217 nan 4.120 nan 0.000 0.297 264 V C 0.465 176.602 176.094 0.072 0.000 1.024 264 V CA 1.483 63.809 62.300 0.042 0.000 1.105 264 V CB -0.129 31.685 31.823 -0.015 0.000 0.938 264 V HN -0.551 7.657 8.190 0.065 0.021 0.482 265 T N 5.690 120.210 114.554 -0.057 0.000 2.812 265 T HA -0.037 nan 4.350 nan 0.000 0.264 265 T C -0.658 173.980 174.700 -0.104 0.000 1.042 265 T CA 2.640 64.641 62.100 -0.165 0.000 1.140 265 T CB 0.668 69.311 68.868 -0.376 0.000 0.870 265 T HN 0.149 8.344 8.240 -0.074 0.000 0.445 266 G N -3.433 105.295 108.800 -0.121 0.000 2.720 266 G HA2 0.420 nan 3.960 nan 0.000 0.295 266 G HA3 0.420 nan 3.960 nan 0.000 0.295 266 G C -3.185 171.573 174.900 -0.236 0.000 1.437 266 G CA 0.284 45.298 45.100 -0.143 0.000 0.886 266 G HN -0.805 7.407 8.290 -0.130 0.000 0.509 267 V N 1.336 121.068 119.914 -0.304 0.000 2.313 267 V HA 0.626 nan 4.120 nan 0.000 0.278 267 V C -0.922 174.870 176.094 -0.504 0.000 1.017 267 V CA -1.742 60.264 62.300 -0.488 0.000 0.823 267 V CB 0.845 32.266 31.823 -0.670 0.000 1.010 267 V HN 0.515 8.573 8.190 -0.221 0.000 0.443 268 T N 5.351 119.648 114.554 -0.428 0.000 2.910 268 T HA 0.339 nan 4.350 nan 0.000 0.323 268 T C -0.075 174.469 174.700 -0.261 0.000 1.091 268 T CA -2.006 59.906 62.100 -0.313 0.000 0.960 268 T CB -0.962 67.760 68.868 -0.243 0.000 1.024 268 T HN 0.318 8.335 8.240 -0.372 0.000 0.509 269 F N 6.344 126.277 119.950 -0.028 0.000 2.578 269 F HA -0.060 nan 4.527 nan 0.000 0.376 269 F C 0.025 175.918 175.800 0.155 0.000 1.085 269 F CA 0.771 58.810 58.000 0.065 0.000 1.260 269 F CB 0.357 39.423 39.000 0.110 0.000 1.095 269 F HN 0.317 8.596 8.300 -0.036 0.000 0.573 270 L N -0.929 120.513 121.223 0.364 0.000 2.543 270 L HA 0.346 nan 4.340 nan 0.000 0.231 270 L C 0.069 177.218 176.870 0.464 0.000 1.194 270 L CA -0.507 54.548 54.840 0.358 0.000 0.823 270 L CB 0.406 42.595 42.059 0.217 0.000 1.374 270 L HN -0.478 7.948 8.230 0.327 0.000 0.507 271 S N 1.440 117.337 115.700 0.329 0.000 2.335 271 S HA -0.198 nan 4.470 nan 0.000 0.217 271 S C 1.293 175.946 174.600 0.089 0.000 1.032 271 S CA 2.037 60.291 58.200 0.089 0.000 0.985 271 S CB 0.025 63.222 63.200 -0.004 0.000 0.896 271 S HN 0.541 9.026 8.310 0.291 0.000 0.445 272 G N 0.865 109.738 108.800 0.122 0.000 2.256 272 G HA2 -0.203 nan 3.960 nan 0.000 0.272 272 G HA3 -0.203 nan 3.960 nan 0.000 0.272 272 G C 0.116 175.112 174.900 0.159 0.000 1.076 272 G CA -0.192 44.986 45.100 0.130 0.000 0.882 272 G HN 0.102 8.468 8.290 0.127 0.000 0.497 273 G N -3.879 105.012 108.800 0.150 0.000 2.187 273 G HA2 -0.481 nan 3.960 nan 0.000 0.261 273 G HA3 -0.481 nan 3.960 nan 0.000 0.261 273 G C -0.623 174.410 174.900 0.221 0.000 1.000 273 G CA 0.333 45.575 45.100 0.237 0.000 0.718 273 G HN 0.343 8.699 8.290 0.111 0.000 0.519 274 Q N -1.332 118.524 119.800 0.093 0.000 2.205 274 Q HA 0.316 nan 4.340 nan 0.000 0.249 274 Q C -0.178 175.792 176.000 -0.050 0.000 0.948 274 Q CA -1.584 54.226 55.803 0.012 0.000 0.895 274 Q CB 1.772 30.502 28.738 -0.013 0.000 1.249 274 Q HN -0.596 7.671 8.270 0.059 0.039 0.458 275 S N 0.684 116.349 115.700 -0.058 0.000 2.645 275 S HA 0.210 nan 4.470 nan 0.000 0.266 275 S C 0.760 175.292 174.600 -0.114 0.000 1.258 275 S CA -1.451 56.709 58.200 -0.067 0.000 0.990 275 S CB 1.968 65.142 63.200 -0.042 0.000 0.967 275 S HN 0.035 8.595 8.310 -0.046 -0.278 0.556 276 E N 2.940 123.077 120.200 -0.106 0.000 2.033 276 E HA -0.498 nan 4.350 nan 0.000 0.199 276 E C 1.974 178.497 176.600 -0.129 0.000 1.011 276 E CA 3.793 60.109 56.400 -0.140 0.000 0.815 276 E CB -0.379 29.273 29.700 -0.080 0.000 0.755 276 E HN 0.712 9.028 8.360 -0.073 0.000 0.451 277 E N -1.583 118.581 120.200 -0.060 0.000 2.085 277 E HA -0.336 nan 4.350 nan 0.000 0.194 277 E C 2.296 178.883 176.600 -0.023 0.000 0.994 277 E CA 3.051 59.442 56.400 -0.016 0.000 0.801 277 E CB -0.443 29.274 29.700 0.029 0.000 0.743 277 E HN 0.297 8.632 8.360 -0.042 0.000 0.453 278 E N -0.233 119.953 120.200 -0.023 0.000 2.031 278 E HA -0.405 nan 4.350 nan 0.000 0.193 278 E C 2.182 178.749 176.600 -0.054 0.000 0.994 278 E CA 2.742 59.147 56.400 0.008 0.000 0.800 278 E CB -0.252 29.465 29.700 0.028 0.000 0.752 278 E HN -0.749 7.593 8.360 -0.030 0.000 0.447 279 A N -1.096 121.650 122.820 -0.124 0.000 1.884 279 A HA -0.404 nan 4.320 nan 0.000 0.219 279 A C 2.345 179.897 177.584 -0.052 0.000 1.197 279 A CA 3.382 55.311 52.037 -0.179 0.000 0.637 279 A CB -0.735 17.899 19.000 -0.609 0.000 0.827 279 A HN -0.085 7.977 8.150 -0.147 0.000 0.450 280 S N -1.068 114.561 115.700 -0.118 0.000 2.356 280 S HA -0.354 nan 4.470 nan 0.000 0.223 280 S C 2.139 176.647 174.600 -0.152 0.000 1.032 280 S CA 3.358 61.438 58.200 -0.198 0.000 1.005 280 S CB -0.449 62.486 63.200 -0.441 0.000 0.867 280 S HN -0.413 7.798 8.310 -0.166 0.000 0.449 281 I N 2.263 122.778 120.570 -0.093 0.000 2.208 281 I HA -0.589 nan 4.170 nan 0.000 0.245 281 I C 2.041 178.002 176.117 -0.259 0.000 1.097 281 I CA 3.910 65.122 61.300 -0.147 0.000 1.363 281 I CB -0.629 37.170 38.000 -0.335 0.000 1.051 281 I HN 0.160 8.321 8.210 -0.081 0.000 0.413 282 N N -0.113 118.460 118.700 -0.210 0.000 2.188 282 N HA -0.235 nan 4.740 nan 0.000 0.184 282 N C 2.312 177.757 175.510 -0.107 0.000 1.018 282 N CA 2.938 55.908 53.050 -0.132 0.000 0.858 282 N CB -0.491 37.962 38.487 -0.056 0.000 0.989 282 N HN 0.101 8.377 8.380 -0.159 0.009 0.426 283 L N 0.748 121.932 121.223 -0.065 0.000 2.017 283 L HA -0.352 nan 4.340 nan 0.000 0.208 283 L C 1.410 178.274 176.870 -0.010 0.000 1.073 283 L CA 3.343 58.164 54.840 -0.030 0.000 0.745 283 L CB -0.180 41.897 42.059 0.030 0.000 0.894 283 L HN 0.009 8.133 8.230 -0.044 0.080 0.432 284 N N -0.999 117.698 118.700 -0.005 0.000 2.084 284 N HA -0.349 nan 4.740 nan 0.000 0.190 284 N C 2.020 177.547 175.510 0.028 0.000 1.030 284 N CA 3.115 56.192 53.050 0.046 0.000 0.849 284 N CB -0.007 38.559 38.487 0.132 0.000 1.012 284 N HN -0.094 8.268 8.380 -0.030 0.000 0.423 285 A N -0.486 122.330 122.820 -0.007 0.000 1.883 285 A HA -0.232 nan 4.320 nan 0.000 0.217 285 A C 2.362 179.956 177.584 0.017 0.000 1.186 285 A CA 2.656 54.697 52.037 0.007 0.000 0.624 285 A CB -0.301 18.701 19.000 0.003 0.000 0.822 285 A HN -0.321 7.803 8.150 -0.044 0.000 0.444 286 I N -2.310 118.254 120.570 -0.009 0.000 2.264 286 I HA -0.529 nan 4.170 nan 0.000 0.248 286 I C 1.374 177.526 176.117 0.059 0.000 1.111 286 I CA 3.838 65.140 61.300 0.003 0.000 1.382 286 I CB -0.321 37.630 38.000 -0.081 0.000 1.060 286 I HN -0.033 8.152 8.210 -0.040 0.000 0.418 287 N N -3.161 115.575 118.700 0.060 0.000 2.362 287 N HA -0.064 nan 4.740 nan 0.000 0.204 287 N C 0.418 175.964 175.510 0.061 0.000 1.166 287 N CA 1.322 54.417 53.050 0.076 0.000 0.831 287 N CB -0.261 38.274 38.487 0.079 0.000 1.008 287 N HN -0.511 7.794 8.380 0.043 0.101 0.472 288 K N -2.091 118.341 120.400 0.053 0.000 2.474 288 K HA 0.069 nan 4.320 nan 0.000 0.204 288 K C -0.314 176.312 176.600 0.045 0.000 1.220 288 K CA -0.612 55.702 56.287 0.045 0.000 0.966 288 K CB 0.637 33.162 32.500 0.041 0.000 1.049 288 K HN -0.316 7.764 8.250 0.051 0.201 0.554 289 C N 5.254 124.585 119.300 0.051 0.000 2.409 289 C HA 0.020 nan 4.460 nan 0.000 0.398 289 C C -0.806 174.213 174.990 0.048 0.000 1.507 289 C CA -1.092 57.958 59.018 0.052 0.000 1.460 289 C CB -0.634 27.144 27.740 0.063 0.000 2.472 289 C HN -0.325 7.937 8.230 0.053 0.000 0.614 290 P HA 0.122 nan 4.420 nan 0.000 0.235 290 P C -1.744 175.574 177.300 0.029 0.000 1.765 290 P CA 0.697 63.815 63.100 0.030 0.000 1.034 290 P CB -1.389 30.327 31.700 0.025 0.000 1.984 291 L N 0.182 121.425 121.223 0.034 0.000 2.376 291 L HA 0.217 nan 4.340 nan 0.000 0.258 291 L C -1.459 175.419 176.870 0.012 0.000 1.013 291 L CA -1.711 53.147 54.840 0.030 0.000 0.822 291 L CB 3.932 46.023 42.059 0.055 0.000 1.388 291 L HN -0.328 7.875 8.230 0.040 0.050 0.413 292 L N 1.856 123.068 121.223 -0.019 0.000 2.418 292 L HA -0.004 nan 4.340 nan 0.000 0.274 292 L C -0.832 175.963 176.870 -0.126 0.000 1.135 292 L CA 0.460 55.255 54.840 -0.075 0.000 0.870 292 L CB 0.016 42.014 42.059 -0.101 0.000 1.154 292 L HN 0.214 8.436 8.230 -0.013 0.000 0.462 293 K N 7.757 128.073 120.400 -0.139 0.000 2.527 293 K HA 0.311 nan 4.320 nan 0.000 0.240 293 K C -1.756 174.627 176.600 -0.363 0.000 0.989 293 K CA -1.344 54.830 56.287 -0.190 0.000 0.985 293 K CB -0.144 32.408 32.500 0.087 0.000 1.221 293 K HN 0.393 8.583 8.250 -0.100 0.000 0.458 294 P HA -0.082 nan 4.420 nan 0.000 0.222 294 P C -1.521 175.472 177.300 -0.512 0.000 1.153 294 P CA 0.822 63.488 63.100 -0.722 0.000 0.798 294 P CB 0.356 31.492 31.700 -0.940 0.000 0.796 295 W N -3.465 117.794 121.300 -0.068 0.000 2.627 295 W HA 0.139 nan 4.660 nan 0.000 0.339 295 W C -1.065 175.408 176.519 -0.077 0.000 1.058 295 W CA -2.448 54.841 57.345 -0.093 0.000 1.223 295 W CB 1.236 30.626 29.460 -0.117 0.000 1.389 295 W HN -0.782 7.018 8.180 -0.633 0.000 0.541 296 A N 1.504 124.430 122.820 0.176 0.000 2.546 296 A HA 0.122 nan 4.320 nan 0.000 0.243 296 A C -1.879 175.756 177.584 0.085 0.000 1.063 296 A CA 0.754 52.841 52.037 0.084 0.000 0.757 296 A CB 0.413 19.404 19.000 -0.016 0.000 0.991 296 A HN 0.669 8.889 8.150 0.117 0.000 0.503 297 L N 4.767 126.060 121.223 0.117 0.000 2.313 297 L HA 0.408 nan 4.340 nan 0.000 0.273 297 L C -1.048 175.908 176.870 0.144 0.000 1.028 297 L CA -1.076 53.858 54.840 0.158 0.000 0.871 297 L CB -0.658 41.569 42.059 0.281 0.000 1.242 297 L HN 0.528 8.831 8.230 0.122 0.000 0.434 298 T N 2.556 117.137 114.554 0.045 0.000 2.708 298 T HA 0.512 nan 4.350 nan 0.000 0.256 298 T C -2.148 172.580 174.700 0.047 0.000 0.946 298 T CA -2.376 59.725 62.100 0.000 0.000 1.039 298 T CB 3.094 71.818 68.868 -0.241 0.000 1.557 298 T HN 0.170 8.380 8.240 -0.051 0.000 0.576 299 F N -4.779 115.051 119.950 -0.201 0.000 2.639 299 F HA 1.002 nan 4.527 nan 0.000 0.339 299 F C -1.569 174.043 175.800 -0.314 0.000 1.071 299 F CA -3.077 54.676 58.000 -0.411 0.000 0.994 299 F CB 3.126 41.487 39.000 -1.065 0.000 1.341 299 F HN -0.060 7.764 8.300 -0.794 0.000 0.498 300 S N -0.811 114.848 115.700 -0.068 0.000 2.680 300 S HA 0.102 nan 4.470 nan 0.000 0.153 300 S C -1.401 173.368 174.600 0.282 0.000 1.224 300 S CA -0.057 58.168 58.200 0.041 0.000 1.197 300 S CB 0.206 63.408 63.200 0.003 0.000 1.634 300 S HN 0.356 8.640 8.310 -0.042 0.000 0.422 301 Y N 0.594 121.103 120.300 0.348 0.000 2.359 301 Y HA -0.115 nan 4.550 nan 0.000 0.330 301 Y C -0.440 175.556 175.900 0.159 0.000 1.143 301 Y CA -0.760 57.469 58.100 0.215 0.000 1.318 301 Y CB 1.231 39.779 38.460 0.145 0.000 1.234 301 Y HN -0.606 7.968 8.280 0.489 0.000 0.522 302 G N 1.843 110.810 108.800 0.280 0.000 2.593 302 G HA2 0.163 nan 3.960 nan 0.000 0.212 302 G HA3 0.163 nan 3.960 nan 0.000 0.212 302 G C 0.513 175.495 174.900 0.137 0.000 1.934 302 G CA 0.503 45.708 45.100 0.174 0.000 0.861 302 G HN 0.074 8.528 8.290 0.273 0.000 0.629 303 R N 1.894 122.450 120.500 0.094 0.000 2.237 303 R HA -0.150 nan 4.340 nan 0.000 0.219 303 R C 1.899 178.217 176.300 0.030 0.000 1.080 303 R CA 2.378 58.519 56.100 0.068 0.000 0.995 303 R CB -0.418 29.911 30.300 0.049 0.000 0.875 303 R HN 0.387 8.711 8.270 0.089 0.000 0.462 304 A N -0.559 122.246 122.820 -0.024 0.000 2.125 304 A HA -0.111 nan 4.320 nan 0.000 0.219 304 A C 0.084 177.622 177.584 -0.077 0.000 1.156 304 A CA 2.078 54.007 52.037 -0.179 0.000 0.671 304 A CB -0.519 18.117 19.000 -0.605 0.000 0.794 304 A HN 0.062 8.174 8.150 0.006 0.041 0.459 305 L N -6.983 114.287 121.223 0.079 0.000 2.808 305 L HA 0.041 nan 4.340 nan 0.000 0.246 305 L C -0.048 176.927 176.870 0.176 0.000 1.153 305 L CA -0.225 54.695 54.840 0.133 0.000 0.956 305 L CB -0.011 42.185 42.059 0.229 0.000 1.270 305 L HN -0.727 7.524 8.230 0.118 0.050 0.528 306 Q N -2.897 116.985 119.800 0.136 0.000 2.563 306 Q HA 0.042 nan 4.340 nan 0.000 0.186 306 Q C 0.782 176.866 176.000 0.140 0.000 0.805 306 Q CA 0.423 56.322 55.803 0.161 0.000 0.828 306 Q CB 2.119 30.951 28.738 0.156 0.000 1.157 306 Q HN -0.317 7.804 8.270 0.093 0.205 0.619 307 A N 0.421 123.304 122.820 0.104 0.000 2.186 307 A HA -0.588 nan 4.320 nan 0.000 0.328 307 A C 1.780 179.416 177.584 0.087 0.000 4.918 307 A CA 3.014 55.095 52.037 0.073 0.000 1.011 307 A CB -1.899 17.119 19.000 0.031 0.000 0.565 307 A HN -0.118 8.086 8.150 0.089 0.000 0.439 308 S N 1.631 117.379 115.700 0.080 0.000 2.377 308 S HA -0.416 nan 4.470 nan 0.000 0.224 308 S C 2.046 176.721 174.600 0.126 0.000 1.042 308 S CA 3.751 62.001 58.200 0.084 0.000 1.086 308 S CB -0.340 62.906 63.200 0.076 0.000 0.995 308 S HN -0.168 8.357 8.310 0.068 -0.175 0.428 309 A N 0.325 123.246 122.820 0.169 0.000 1.948 309 A HA -0.285 nan 4.320 nan 0.000 0.220 309 A C 1.782 179.540 177.584 0.289 0.000 1.177 309 A CA 2.844 55.014 52.037 0.222 0.000 0.636 309 A CB -0.830 18.306 19.000 0.228 0.000 0.815 309 A HN -0.373 7.876 8.150 0.166 0.000 0.449 310 L N -1.612 119.773 121.223 0.270 0.000 1.948 310 L HA -0.354 nan 4.340 nan 0.000 0.212 310 L C 1.339 178.278 176.870 0.116 0.000 1.074 310 L CA 3.367 58.337 54.840 0.216 0.000 0.753 310 L CB 0.053 42.199 42.059 0.146 0.000 0.888 310 L HN -0.792 7.447 8.230 0.227 0.127 0.432 311 K N -2.140 118.294 120.400 0.057 0.000 2.442 311 K HA -0.268 nan 4.320 nan 0.000 0.198 311 K C 1.715 178.333 176.600 0.030 0.000 1.042 311 K CA 2.338 58.625 56.287 -0.000 0.000 0.958 311 K CB -1.123 31.367 32.500 -0.017 0.000 0.766 311 K HN -0.521 7.769 8.250 0.066 0.000 0.474 312 A N -0.860 122.024 122.820 0.107 0.000 1.873 312 A HA -0.153 nan 4.320 nan 0.000 0.215 312 A C 0.966 178.656 177.584 0.177 0.000 1.186 312 A CA 1.681 53.795 52.037 0.128 0.000 0.616 312 A CB -0.513 18.581 19.000 0.157 0.000 0.823 312 A HN -0.144 7.926 8.150 0.136 0.162 0.442 313 W N 0.215 121.547 121.300 0.054 0.000 2.380 313 W HA -0.295 nan 4.660 nan 0.000 0.317 313 W C 1.192 177.710 176.519 -0.001 0.000 1.196 313 W CA 1.200 58.585 57.345 0.067 0.000 1.307 313 W CB 1.225 30.762 29.460 0.128 0.000 1.157 313 W HN -0.465 7.941 8.180 0.377 0.000 0.483 314 G N -3.690 104.878 108.800 -0.386 0.000 2.233 314 G HA2 -0.523 nan 3.960 nan 0.000 0.270 314 G HA3 -0.523 nan 3.960 nan 0.000 0.270 314 G C 0.230 174.557 174.900 -0.956 0.000 1.011 314 G CA 0.917 45.676 45.100 -0.568 0.000 0.762 314 G HN -0.234 7.982 8.290 -0.124 0.000 0.511 315 G N -2.288 105.270 108.800 -2.070 0.000 2.396 315 G HA2 -0.535 nan 3.960 nan 0.000 0.242 315 G HA3 -0.535 nan 3.960 nan 0.000 0.242 315 G C 0.024 174.432 174.900 -0.818 0.000 1.069 315 G CA 0.433 44.522 45.100 -1.685 0.000 0.633 315 G HN 0.287 6.575 8.290 -3.277 0.036 0.517 316 K N 4.819 124.881 120.400 -0.562 0.000 2.165 316 K HA -0.180 nan 4.320 nan 0.000 0.270 316 K C 0.840 177.475 176.600 0.058 0.000 1.091 316 K CA -0.251 55.925 56.287 -0.186 0.000 1.019 316 K CB -1.064 31.360 32.500 -0.126 0.000 1.101 316 K HN -0.492 7.250 8.250 -0.629 0.131 0.397 317 K N 5.448 125.923 120.400 0.125 0.000 2.207 317 K HA -0.490 nan 4.320 nan 0.000 0.208 317 K C 2.254 179.012 176.600 0.264 0.000 1.046 317 K CA 3.462 59.892 56.287 0.238 0.000 0.929 317 K CB -0.432 32.109 32.500 0.068 0.000 0.720 317 K HN 0.092 8.326 8.250 0.010 0.022 0.463 318 E N -2.377 117.919 120.200 0.161 0.000 2.268 318 E HA -0.170 nan 4.350 nan 0.000 0.195 318 E C 1.379 178.075 176.600 0.159 0.000 0.995 318 E CA 2.110 58.592 56.400 0.135 0.000 0.836 318 E CB -0.823 28.923 29.700 0.078 0.000 0.763 318 E HN 0.234 8.616 8.360 0.107 0.042 0.491 319 N N -0.811 118.010 118.700 0.200 0.000 2.501 319 N HA -0.078 nan 4.740 nan 0.000 0.195 319 N C 0.881 176.549 175.510 0.263 0.000 1.213 319 N CA 0.364 53.536 53.050 0.204 0.000 0.864 319 N CB -0.459 38.140 38.487 0.185 0.000 0.999 319 N HN 0.200 8.552 8.380 0.208 0.153 0.454 320 L N 1.965 123.354 121.223 0.276 0.000 1.944 320 L HA -0.410 nan 4.340 nan 0.000 0.218 320 L C 0.851 177.799 176.870 0.129 0.000 1.075 320 L CA 3.953 58.924 54.840 0.217 0.000 0.767 320 L CB -0.234 41.935 42.059 0.184 0.000 0.890 320 L HN -0.655 7.620 8.230 0.273 0.119 0.434 321 K N -1.145 119.317 120.400 0.102 0.000 2.034 321 K HA -0.517 nan 4.320 nan 0.000 0.214 321 K C 1.849 178.500 176.600 0.086 0.000 1.051 321 K CA 3.449 59.782 56.287 0.077 0.000 0.931 321 K CB -0.547 31.993 32.500 0.066 0.000 0.715 321 K HN 0.266 8.581 8.250 0.109 0.000 0.446 322 A N -2.536 120.341 122.820 0.096 0.000 1.883 322 A HA -0.243 nan 4.320 nan 0.000 0.217 322 A C 2.010 179.663 177.584 0.114 0.000 1.186 322 A CA 2.723 54.817 52.037 0.094 0.000 0.624 322 A CB -0.953 18.100 19.000 0.089 0.000 0.822 322 A HN -0.023 8.188 8.150 0.100 0.000 0.444 323 A N -1.697 121.210 122.820 0.145 0.000 1.841 323 A HA -0.450 nan 4.320 nan 0.000 0.216 323 A C 1.945 179.621 177.584 0.154 0.000 1.199 323 A CA 3.015 55.154 52.037 0.171 0.000 0.621 323 A CB -1.184 17.958 19.000 0.237 0.000 0.835 323 A HN -0.574 7.670 8.150 0.157 0.000 0.445 324 Q N -1.199 118.668 119.800 0.112 0.000 2.156 324 Q HA -0.456 nan 4.340 nan 0.000 0.211 324 Q C 2.172 178.305 176.000 0.221 0.000 0.995 324 Q CA 3.300 59.178 55.803 0.124 0.000 0.877 324 Q CB -0.023 28.746 28.738 0.051 0.000 0.920 324 Q HN -0.367 7.959 8.270 0.093 0.000 0.416 325 E N -1.428 118.856 120.200 0.140 0.000 2.051 325 E HA -0.349 nan 4.350 nan 0.000 0.192 325 E C 2.287 178.945 176.600 0.098 0.000 0.991 325 E CA 3.079 59.542 56.400 0.104 0.000 0.799 325 E CB -0.624 29.121 29.700 0.074 0.000 0.748 325 E HN -0.276 8.057 8.360 0.116 0.096 0.449 326 E N -1.187 119.083 120.200 0.117 0.000 2.038 326 E HA -0.378 nan 4.350 nan 0.000 0.195 326 E C 2.251 178.915 176.600 0.107 0.000 1.000 326 E CA 2.861 59.322 56.400 0.101 0.000 0.803 326 E CB -0.576 29.192 29.700 0.114 0.000 0.750 326 E HN -0.401 7.952 8.360 0.127 0.083 0.448 327 Y N 0.477 120.793 120.300 0.026 0.000 2.128 327 Y HA -0.453 nan 4.550 nan 0.000 0.284 327 Y C 1.950 177.853 175.900 0.004 0.000 1.154 327 Y CA 3.484 61.591 58.100 0.013 0.000 1.149 327 Y CB -0.220 38.240 38.460 0.001 0.000 0.976 327 Y HN -0.551 7.912 8.280 0.305 0.000 0.505 328 V N -0.448 119.267 119.914 -0.331 0.000 2.324 328 V HA -0.600 nan 4.120 nan 0.000 0.250 328 V C 2.146 178.088 176.094 -0.254 0.000 1.060 328 V CA 4.379 66.432 62.300 -0.411 0.000 1.042 328 V CB -1.310 30.449 31.823 -0.106 0.000 0.650 328 V HN -0.022 8.220 8.190 0.088 0.000 0.450 329 K N -1.270 119.056 120.400 -0.124 0.000 2.009 329 K HA -0.385 nan 4.320 nan 0.000 0.210 329 K C 2.293 178.831 176.600 -0.104 0.000 1.049 329 K CA 3.559 59.801 56.287 -0.074 0.000 0.929 329 K CB -0.473 32.016 32.500 -0.018 0.000 0.714 329 K HN -0.275 7.927 8.250 -0.072 0.005 0.440 330 R N -1.912 118.517 120.500 -0.118 0.000 2.159 330 R HA -0.257 nan 4.340 nan 0.000 0.237 330 R C 2.379 178.551 176.300 -0.212 0.000 1.131 330 R CA 2.291 58.310 56.100 -0.136 0.000 0.982 330 R CB -0.727 29.523 30.300 -0.082 0.000 0.868 330 R HN -0.436 7.777 8.270 -0.095 0.000 0.453 331 A N -0.218 122.444 122.820 -0.264 0.000 1.897 331 A HA -0.146 nan 4.320 nan 0.000 0.215 331 A C 2.095 179.583 177.584 -0.160 0.000 1.181 331 A CA 2.953 54.846 52.037 -0.241 0.000 0.620 331 A CB -0.807 17.993 19.000 -0.333 0.000 0.821 331 A HN -0.257 7.560 8.150 -0.319 0.142 0.443 332 L N -1.470 119.674 121.223 -0.131 0.000 2.017 332 L HA -0.472 nan 4.340 nan 0.000 0.208 332 L C 2.184 179.009 176.870 -0.075 0.000 1.073 332 L CA 2.923 57.722 54.840 -0.067 0.000 0.745 332 L CB -0.561 41.477 42.059 -0.035 0.000 0.894 332 L HN -0.392 7.668 8.230 -0.152 0.080 0.432 333 A N -1.644 121.104 122.820 -0.119 0.000 1.903 333 A HA -0.492 nan 4.320 nan 0.000 0.219 333 A C 2.076 179.393 177.584 -0.445 0.000 1.191 333 A CA 3.459 55.346 52.037 -0.250 0.000 0.638 333 A CB -0.960 17.848 19.000 -0.320 0.000 0.823 333 A HN 0.140 8.225 8.150 -0.108 0.000 0.451 334 N N -2.339 116.108 118.700 -0.423 0.000 2.142 334 N HA -0.286 nan 4.740 nan 0.000 0.186 334 N C 2.258 177.680 175.510 -0.146 0.000 1.023 334 N CA 2.760 55.504 53.050 -0.509 0.000 0.852 334 N CB -0.559 37.210 38.487 -1.195 0.000 0.998 334 N HN -0.615 7.537 8.380 -0.380 0.000 0.424 335 S N 0.959 116.652 115.700 -0.013 0.000 2.383 335 S HA -0.258 nan 4.470 nan 0.000 0.229 335 S C 1.678 176.315 174.600 0.062 0.000 1.030 335 S CA 3.157 61.419 58.200 0.105 0.000 1.002 335 S CB -0.064 63.175 63.200 0.064 0.000 0.829 335 S HN -0.291 7.971 8.310 -0.081 0.000 0.467 336 L N -1.421 119.817 121.223 0.024 0.000 2.095 336 L HA -0.171 nan 4.340 nan 0.000 0.204 336 L C 1.615 178.531 176.870 0.077 0.000 1.080 336 L CA 2.530 57.414 54.840 0.072 0.000 0.759 336 L CB -0.018 42.133 42.059 0.153 0.000 0.914 336 L HN -0.361 7.762 8.230 -0.020 0.095 0.439 337 A N -0.086 122.727 122.820 -0.011 0.000 1.902 337 A HA -0.256 nan 4.320 nan 0.000 0.217 337 A C 2.174 179.789 177.584 0.052 0.000 1.181 337 A CA 3.137 55.174 52.037 -0.001 0.000 0.623 337 A CB -0.944 17.952 19.000 -0.172 0.000 0.818 337 A HN 0.041 8.027 8.150 -0.128 0.087 0.443 338 C N -5.237 114.113 119.300 0.083 0.000 2.430 338 C HA -0.154 nan 4.460 nan 0.000 0.288 338 C C 0.788 175.829 174.990 0.085 0.000 1.448 338 C CA 0.600 59.687 59.018 0.115 0.000 1.784 338 C CB -1.631 26.203 27.740 0.157 0.000 1.776 338 C HN -0.248 8.033 8.230 0.085 0.000 0.547 339 Q N -0.228 119.616 119.800 0.074 0.000 2.155 339 Q HA 0.051 nan 4.340 nan 0.000 0.220 339 Q C 0.743 176.779 176.000 0.061 0.000 0.819 339 Q CA -1.680 54.160 55.803 0.061 0.000 1.032 339 Q CB 0.394 29.163 28.738 0.052 0.000 1.151 339 Q HN -0.698 7.440 8.270 0.075 0.177 0.487 340 G N 1.168 110.010 108.800 0.070 0.000 2.323 340 G HA2 -0.380 nan 3.960 nan 0.000 0.292 340 G HA3 -0.380 nan 3.960 nan 0.000 0.292 340 G C -0.741 174.200 174.900 0.068 0.000 1.040 340 G CA 1.010 46.151 45.100 0.068 0.000 0.942 340 G HN 0.099 8.261 8.290 0.075 0.173 0.506 341 K N -4.396 116.058 120.400 0.090 0.000 3.012 341 K HA 0.185 nan 4.320 nan 0.000 0.207 341 K C -1.450 175.227 176.600 0.129 0.000 1.130 341 K CA -1.253 55.083 56.287 0.081 0.000 1.021 341 K CB 0.393 32.930 32.500 0.061 0.000 0.736 341 K HN -0.231 8.105 8.250 0.107 -0.022 0.448 342 Y N 2.210 122.506 120.300 -0.007 0.000 2.487 342 Y HA 0.071 nan 4.550 nan 0.000 0.337 342 Y C -2.204 173.684 175.900 -0.020 0.000 1.076 342 Y CA -0.221 57.869 58.100 -0.017 0.000 1.115 342 Y CB 2.502 40.947 38.460 -0.025 0.000 1.235 342 Y HN -0.202 8.473 8.280 0.188 -0.282 0.468 343 T N 5.988 120.026 114.554 -0.861 0.000 2.912 343 T HA 0.472 nan 4.350 nan 0.000 0.299 343 T C -2.566 171.550 174.700 -0.975 0.000 1.052 343 T CA -3.420 58.294 62.100 -0.644 0.000 0.996 343 T CB 0.783 69.456 68.868 -0.325 0.000 1.070 343 T HN 0.011 7.493 8.240 -1.263 0.000 0.465 344 P HA 0.098 nan 4.420 nan 0.000 0.267 344 P C -1.447 175.725 177.300 -0.214 0.000 1.201 344 P CA -0.083 62.846 63.100 -0.284 0.000 0.775 344 P CB 0.687 32.321 31.700 -0.111 0.000 0.854 345 S N 2.189 117.840 115.700 -0.081 0.000 2.468 345 S HA 0.082 nan 4.470 nan 0.000 0.226 345 S C 0.377 174.967 174.600 -0.016 0.000 1.051 345 S CA 0.366 58.545 58.200 -0.034 0.000 0.943 345 S CB 1.114 64.334 63.200 0.033 0.000 0.810 345 S HN 0.419 9.044 8.310 -0.009 -0.321 0.509 346 G N 0.862 109.662 108.800 -0.001 0.000 2.715 346 G HA2 -0.036 nan 3.960 nan 0.000 0.297 346 G HA3 -0.036 nan 3.960 nan 0.000 0.297 346 G C -2.107 172.799 174.900 0.010 0.000 1.386 346 G CA 0.555 45.656 45.100 0.001 0.000 1.157 346 G HN -0.604 7.692 8.290 0.011 0.000 0.585 347 Q N 3.955 123.759 119.800 0.006 0.000 3.091 347 Q HA 0.304 nan 4.340 nan 0.000 0.301 347 Q C -1.199 174.805 176.000 0.006 0.000 1.337 347 Q CA -1.039 54.771 55.803 0.012 0.000 1.083 347 Q CB -1.600 27.145 28.738 0.012 0.000 1.477 347 Q HN 0.238 8.508 8.270 -0.000 0.000 0.537 348 A N 1.405 124.228 122.820 0.007 0.000 2.195 348 A HA 0.533 nan 4.320 nan 0.000 0.212 348 A C 0.033 177.618 177.584 0.001 0.000 2.368 348 A CA 0.107 52.145 52.037 0.002 0.000 1.424 348 A CB 0.945 19.945 19.000 0.001 0.000 1.095 348 A HN -0.112 7.991 8.150 0.010 0.054 0.516 349 G N -1.234 107.567 108.800 0.001 0.000 4.571 349 G HA2 -0.105 nan 3.960 nan 0.000 0.226 349 G HA3 -0.105 nan 3.960 nan 0.000 0.226 349 G C -1.343 173.555 174.900 -0.004 0.000 1.529 349 G CA 0.193 45.292 45.100 -0.002 0.000 1.161 349 G HN -0.104 8.187 8.290 0.002 0.000 0.572 350 A N 0.636 123.456 122.820 -0.001 0.000 2.798 350 A HA 0.458 nan 4.320 nan 0.000 0.316 350 A C -1.241 176.340 177.584 -0.005 0.000 1.506 350 A CA -0.397 51.638 52.037 -0.003 0.000 1.162 350 A CB -1.086 17.915 19.000 0.001 0.000 1.138 350 A HN 0.027 8.179 8.150 0.003 0.000 0.532 351 A N 2.864 125.677 122.820 -0.011 0.000 1.848 351 A HA 0.341 nan 4.320 nan 0.000 0.184 351 A C -1.234 176.336 177.584 -0.023 0.000 1.946 351 A CA 0.207 52.234 52.037 -0.016 0.000 1.093 351 A CB 1.163 20.153 19.000 -0.017 0.000 1.014 351 A HN -0.153 7.990 8.150 -0.012 0.000 0.638 352 A N 0.128 122.932 122.820 -0.026 0.000 2.414 352 A HA 0.288 nan 4.320 nan 0.000 0.286 352 A C 0.358 177.922 177.584 -0.032 0.000 1.073 352 A CA -0.179 51.839 52.037 -0.032 0.000 0.727 352 A CB 1.184 20.164 19.000 -0.033 0.000 1.215 352 A HN -0.087 8.048 8.150 -0.024 0.000 0.430 353 S N 2.349 118.027 115.700 -0.037 0.000 2.710 353 S HA 0.025 nan 4.470 nan 0.000 0.224 353 S C -0.318 174.255 174.600 -0.045 0.000 0.948 353 S CA 1.768 59.947 58.200 -0.036 0.000 0.949 353 S CB 0.045 63.225 63.200 -0.034 0.000 0.778 353 S HN 0.654 8.940 8.310 -0.039 0.000 0.498 354 E N -2.488 117.675 120.200 -0.062 0.000 2.794 354 E HA 0.181 nan 4.350 nan 0.000 0.203 354 E C -0.638 175.913 176.600 -0.080 0.000 0.953 354 E CA -0.412 55.932 56.400 -0.094 0.000 1.284 354 E CB -0.169 29.427 29.700 -0.175 0.000 1.077 354 E HN -0.222 8.020 8.360 -0.060 0.082 0.508 355 S N 1.919 117.607 115.700 -0.019 0.000 2.355 355 S HA -0.392 nan 4.470 nan 0.000 0.318 355 S C -0.232 174.502 174.600 0.224 0.000 1.057 355 S CA 2.741 60.971 58.200 0.050 0.000 1.684 355 S CB 0.285 63.491 63.200 0.011 0.000 1.408 355 S HN -0.364 7.930 8.310 -0.027 0.000 0.465 356 L N 0.939 122.288 121.223 0.210 0.000 2.282 356 L HA 0.143 nan 4.340 nan 0.000 0.287 356 L C -1.119 175.970 176.870 0.364 0.000 1.075 356 L CA -0.734 54.283 54.840 0.296 0.000 0.839 356 L CB 0.158 42.304 42.059 0.145 0.000 1.219 356 L HN -0.306 7.996 8.230 0.119 0.000 0.434 357 F N 6.836 126.828 119.950 0.070 0.000 2.351 357 F HA 0.367 nan 4.527 nan 0.000 0.362 357 F C -0.848 174.983 175.800 0.051 0.000 1.131 357 F CA -2.446 55.589 58.000 0.058 0.000 1.187 357 F CB -1.359 37.681 39.000 0.066 0.000 1.434 357 F HN 0.076 8.992 8.300 1.026 0.000 0.553 358 I N -2.708 117.947 120.570 0.141 0.000 5.007 358 I HA 0.148 nan 4.170 nan 0.000 0.323 358 I C 0.210 176.373 176.117 0.076 0.000 1.195 358 I CA 0.149 61.484 61.300 0.059 0.000 1.407 358 I CB 1.091 39.100 38.000 0.015 0.000 1.544 358 I HN -0.402 7.910 8.210 0.170 0.000 0.505 359 S N 3.151 118.896 115.700 0.074 0.000 2.416 359 S HA 0.008 nan 4.470 nan 0.000 0.287 359 S C -0.190 174.425 174.600 0.026 0.000 1.139 359 S CA 0.631 58.857 58.200 0.044 0.000 1.058 359 S CB -0.019 63.196 63.200 0.024 0.000 0.967 359 S HN -0.218 8.145 8.310 0.089 0.000 0.495 360 N N 5.755 124.459 118.700 0.007 0.000 2.608 360 N HA -0.389 nan 4.740 nan 0.000 0.273 360 N C -1.419 173.958 175.510 -0.221 0.000 1.133 360 N CA 0.916 53.864 53.050 -0.170 0.000 0.726 360 N CB -0.951 37.354 38.487 -0.305 0.000 0.890 360 N HN 0.668 9.075 8.380 0.045 0.000 0.548 361 H N -2.859 116.248 119.070 0.060 0.000 4.512 361 H HA -0.331 nan 4.556 nan 0.000 0.252 361 H C -1.353 174.034 175.328 0.098 0.000 0.544 361 H CA 0.328 56.417 56.048 0.069 0.000 0.682 361 H CB -0.307 29.481 29.762 0.044 0.000 0.983 361 H HN 0.108 8.658 8.280 0.451 0.000 0.303 362 A N -0.613 122.361 122.820 0.257 0.000 2.588 362 A HA 0.249 nan 4.320 nan 0.000 0.309 362 A C -2.313 175.381 177.584 0.183 0.000 1.173 362 A CA -0.542 51.611 52.037 0.193 0.000 0.631 362 A CB 1.355 20.515 19.000 0.266 0.000 1.364 362 A HN -0.064 8.232 8.150 0.242 0.000 0.526 363 Y N 0.000 120.335 120.300 0.058 0.000 2.660 363 Y HA 0.000 nan 4.550 nan 0.000 0.201 363 Y CA 0.000 58.123 58.100 0.039 0.000 1.940 363 Y CB 0.000 38.467 38.460 0.011 0.000 1.050 363 Y HN 0.000 8.431 8.280 0.252 0.000 0.758