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 3b8d_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 GIVPIVQPEI 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 0.000 177.353 177.300 0.089 0.000 1.155 1 P CA 0.000 63.148 63.100 0.080 0.000 0.800 1 P CB 0.000 31.736 31.700 0.060 0.000 0.726 2 H N -1.099 117.936 119.070 -0.058 0.000 3.099 2 H HA 0.538 5.095 4.556 0.001 0.000 0.342 2 H C -0.507 174.667 175.328 -0.257 0.000 1.054 2 H CA -0.173 55.790 56.048 -0.143 0.000 1.328 2 H CB 1.881 31.550 29.762 -0.154 0.000 1.876 2 H HN 0.460 nan 8.280 nan 0.000 0.495 3 S N 1.891 117.459 115.700 -0.220 0.000 2.589 3 S HA 0.182 4.652 4.470 0.001 0.000 0.265 3 S C -0.600 173.731 174.600 -0.448 0.000 1.342 3 S CA 0.075 58.124 58.200 -0.251 0.000 1.005 3 S CB 0.162 63.266 63.200 -0.159 0.000 0.909 3 S HN 0.791 nan 8.310 nan 0.000 0.555 4 H N 1.393 120.394 119.070 -0.114 0.000 2.888 4 H HA 0.245 4.802 4.556 0.001 0.000 0.280 4 H C -2.421 172.831 175.328 -0.125 0.000 1.431 4 H CA -1.151 54.837 56.048 -0.100 0.000 1.573 4 H CB 0.525 30.225 29.762 -0.104 0.000 1.924 4 H HN 0.512 nan 8.280 nan 0.000 0.645 5 P HA -0.097 nan 4.420 nan 0.000 0.252 5 P C 0.738 178.021 177.300 -0.028 0.000 1.147 5 P CA 0.323 63.406 63.100 -0.029 0.000 0.779 5 P CB 0.757 32.440 31.700 -0.028 0.000 0.733 6 A N 4.498 127.295 122.820 -0.038 0.000 2.066 6 A HA 0.076 4.397 4.320 0.001 0.000 0.218 6 A C 1.044 178.606 177.584 -0.036 0.000 1.157 6 A CA 0.859 52.882 52.037 -0.023 0.000 0.670 6 A CB -0.157 18.851 19.000 0.012 0.000 0.804 6 A HN 0.557 nan 8.150 nan 0.000 0.453 7 L N -0.924 120.259 121.223 -0.067 0.000 2.350 7 L HA 0.431 4.771 4.340 0.001 0.000 0.260 7 L C 0.028 176.835 176.870 -0.105 0.000 1.015 7 L CA -0.835 53.946 54.840 -0.098 0.000 0.821 7 L CB 2.388 44.344 42.059 -0.170 0.000 1.370 7 L HN 0.161 nan 8.230 nan 0.000 0.416 8 T N -3.063 111.435 114.554 -0.093 0.000 2.928 8 T HA 0.352 4.702 4.350 0.001 0.000 0.284 8 T C -1.843 172.793 174.700 -0.107 0.000 1.008 8 T CA -1.879 60.174 62.100 -0.079 0.000 1.057 8 T CB 1.560 70.397 68.868 -0.051 0.000 1.018 8 T HN 0.419 nan 8.240 nan 0.000 0.493 9 P HA -0.149 nan 4.420 nan 0.000 0.217 9 P C 0.893 178.151 177.300 -0.070 0.000 1.148 9 P CA 1.256 64.303 63.100 -0.089 0.000 0.828 9 P CB 0.216 31.886 31.700 -0.051 0.000 0.783 10 E N 0.142 120.312 120.200 -0.050 0.000 2.072 10 E HA -0.141 4.210 4.350 0.001 0.000 0.191 10 E C 2.406 178.988 176.600 -0.030 0.000 0.985 10 E CA 1.133 57.515 56.400 -0.030 0.000 0.801 10 E CB -0.903 28.784 29.700 -0.021 0.000 0.750 10 E HN 0.395 nan 8.360 nan 0.000 0.452 11 Q N 0.444 120.215 119.800 -0.049 0.000 2.084 11 Q HA -0.113 4.227 4.340 0.001 0.000 0.202 11 Q C 2.021 177.987 176.000 -0.056 0.000 0.978 11 Q CA 1.260 57.038 55.803 -0.043 0.000 0.844 11 Q CB -0.106 28.598 28.738 -0.056 0.000 0.898 11 Q HN 0.173 nan 8.270 nan 0.000 0.426 12 K N 0.437 120.746 120.400 -0.152 0.000 2.103 12 K HA -0.154 4.167 4.320 0.001 0.000 0.207 12 K C 2.120 178.750 176.600 0.049 0.000 1.048 12 K CA 0.784 56.917 56.287 -0.256 0.000 0.930 12 K CB -0.000 32.151 32.500 -0.581 0.000 0.716 12 K HN -0.056 nan 8.250 nan 0.000 0.444 13 K N 1.576 121.991 120.400 0.025 0.000 2.009 13 K HA -0.200 4.120 4.320 0.001 0.000 0.210 13 K C 1.984 178.634 176.600 0.083 0.000 1.049 13 K CA 1.533 57.859 56.287 0.064 0.000 0.929 13 K CB -0.246 32.269 32.500 0.025 0.000 0.714 13 K HN 0.227 nan 8.250 nan 0.000 0.440 14 E N 0.388 120.623 120.200 0.058 0.000 2.049 14 E HA -0.201 4.150 4.350 0.001 0.000 0.198 14 E C 2.267 178.922 176.600 0.091 0.000 1.007 14 E CA 1.371 57.808 56.400 0.061 0.000 0.809 14 E CB -0.116 29.609 29.700 0.043 0.000 0.749 14 E HN 0.220 nan 8.360 nan 0.000 0.450 15 L N 0.299 121.593 121.223 0.117 0.000 2.012 15 L HA -0.204 4.137 4.340 0.001 0.000 0.210 15 L C 2.851 179.818 176.870 0.161 0.000 1.073 15 L CA 1.346 56.273 54.840 0.146 0.000 0.748 15 L CB -0.543 41.644 42.059 0.212 0.000 0.891 15 L HN 0.198 nan 8.230 nan 0.000 0.431 16 S N -0.428 115.415 115.700 0.239 0.000 2.370 16 S HA -0.213 4.258 4.470 0.001 0.000 0.226 16 S C 1.626 176.407 174.600 0.301 0.000 1.033 16 S CA 1.643 60.000 58.200 0.262 0.000 1.011 16 S CB -0.222 63.152 63.200 0.291 0.000 0.852 16 S HN 0.402 nan 8.310 nan 0.000 0.457 17 D N 1.140 121.646 120.400 0.176 0.000 2.117 17 D HA -0.061 4.579 4.640 0.001 0.000 0.197 17 D C 1.900 178.259 176.300 0.098 0.000 0.987 17 D CA 1.134 55.207 54.000 0.121 0.000 0.829 17 D CB -0.383 40.456 40.800 0.064 0.000 0.961 17 D HN 0.462 nan 8.370 nan 0.000 0.460 18 I N 1.179 121.790 120.570 0.069 0.000 2.142 18 I HA -0.255 3.915 4.170 0.001 0.000 0.240 18 I C 2.558 178.643 176.117 -0.052 0.000 1.078 18 I CA 1.075 62.386 61.300 0.018 0.000 1.343 18 I CB -0.339 37.682 38.000 0.035 0.000 1.046 18 I HN -0.081 nan 8.210 nan 0.000 0.405 19 A N 0.328 123.110 122.820 -0.064 0.000 1.917 19 A HA -0.285 4.035 4.320 0.001 0.000 0.219 19 A C 2.062 179.508 177.584 -0.229 0.000 1.182 19 A CA 2.076 54.002 52.037 -0.184 0.000 0.633 19 A CB -1.152 17.723 19.000 -0.210 0.000 0.819 19 A HN 0.475 nan 8.150 nan 0.000 0.448 20 H N -1.024 118.000 119.070 -0.076 0.000 2.389 20 H HA 0.015 4.572 4.556 0.001 0.000 0.299 20 H C 2.367 177.649 175.328 -0.077 0.000 1.081 20 H CA 1.607 57.615 56.048 -0.066 0.000 1.345 20 H CB -0.036 29.703 29.762 -0.040 0.000 1.393 20 H HN 0.420 nan 8.280 nan 0.000 0.520 21 R N 0.101 120.621 120.500 0.034 0.000 2.081 21 R HA -0.102 4.238 4.340 0.001 0.000 0.235 21 R C 2.148 178.399 176.300 -0.083 0.000 1.131 21 R CA 1.465 57.555 56.100 -0.016 0.000 0.960 21 R CB -0.258 30.035 30.300 -0.012 0.000 0.856 21 R HN 0.325 nan 8.270 nan 0.000 0.436 22 I N 0.563 121.036 120.570 -0.162 0.000 2.142 22 I HA -0.204 3.966 4.170 0.001 0.000 0.240 22 I C 1.655 177.634 176.117 -0.229 0.000 1.078 22 I CA 1.233 62.377 61.300 -0.260 0.000 1.343 22 I CB -0.133 37.595 38.000 -0.454 0.000 1.046 22 I HN 0.052 nan 8.210 nan 0.000 0.405 23 V N -0.838 118.951 119.914 -0.208 0.000 3.140 23 V HA 0.530 4.651 4.120 0.001 0.000 0.379 23 V C 0.734 176.765 176.094 -0.104 0.000 1.296 23 V CA -0.832 61.357 62.300 -0.184 0.000 1.351 23 V CB -1.325 30.383 31.823 -0.191 0.000 1.311 23 V HN 0.201 nan 8.190 nan 0.000 0.508 24 A N 1.574 124.349 122.820 -0.075 0.000 2.483 24 A HA 0.504 4.824 4.320 0.001 0.000 0.238 24 A C -1.978 175.588 177.584 -0.029 0.000 1.070 24 A CA -0.934 51.085 52.037 -0.028 0.000 0.770 24 A CB -0.521 18.468 19.000 -0.020 0.000 1.008 24 A HN 0.515 nan 8.150 nan 0.000 0.497 25 P HA 0.150 nan 4.420 nan 0.000 0.259 25 P C 1.029 178.334 177.300 0.008 0.000 1.163 25 P CA 2.230 65.334 63.100 0.006 0.000 0.760 25 P CB 0.318 32.026 31.700 0.014 0.000 0.762 26 G N 2.027 110.839 108.800 0.020 0.000 2.176 26 G HA2 -0.242 3.718 3.960 0.001 0.000 0.253 26 G HA3 -0.242 3.718 3.960 0.001 0.000 0.253 26 G C 0.101 175.025 174.900 0.041 0.000 0.979 26 G CA -0.155 44.970 45.100 0.042 0.000 0.641 26 G HN 0.527 nan 8.290 nan 0.000 0.530 27 K N 0.019 120.405 120.400 -0.025 0.000 2.156 27 K HA 0.683 5.004 4.320 0.001 0.000 0.250 27 K C 0.463 176.884 176.600 -0.297 0.000 0.955 27 K CA -0.092 56.148 56.287 -0.078 0.000 0.855 27 K CB 1.938 34.387 32.500 -0.085 0.000 1.101 27 K HN 0.401 nan 8.250 nan 0.000 0.434 28 G N 0.873 109.407 108.800 -0.444 0.000 2.788 28 G HA2 0.595 4.555 3.960 0.001 0.000 0.293 28 G HA3 0.595 4.555 3.960 0.001 0.000 0.293 28 G C -1.365 173.200 174.900 -0.559 0.000 1.392 28 G CA -0.763 43.617 45.100 -1.201 0.000 0.810 28 G HN 0.440 nan 8.290 nan 0.000 0.508 29 I N 0.464 120.730 120.570 -0.507 0.000 2.404 29 I HA 0.335 4.505 4.170 0.001 0.000 0.293 29 I C -0.866 175.335 176.117 0.141 0.000 0.992 29 I CA -0.790 60.461 61.300 -0.081 0.000 1.149 29 I CB 2.054 40.024 38.000 -0.051 0.000 1.315 29 I HN 0.291 nan 8.210 nan 0.000 0.446 30 L N 7.145 128.473 121.223 0.175 0.000 2.255 30 L HA 0.563 4.903 4.340 0.001 0.000 0.289 30 L C 0.183 177.126 176.870 0.123 0.000 1.046 30 L CA -0.131 54.821 54.840 0.186 0.000 0.816 30 L CB 0.839 42.987 42.059 0.148 0.000 1.197 30 L HN 0.659 nan 8.230 nan 0.000 0.427 31 A N 5.042 127.947 122.820 0.140 0.000 2.798 31 A HA 0.658 4.978 4.320 0.001 0.000 0.316 31 A C 0.744 178.363 177.584 0.058 0.000 1.506 31 A CA 0.146 52.246 52.037 0.104 0.000 1.162 31 A CB -0.321 18.762 19.000 0.137 0.000 1.138 31 A HN 1.059 nan 8.150 nan 0.000 0.532 32 A N 2.540 125.363 122.820 0.004 0.000 2.708 32 A HA 0.286 4.606 4.320 0.001 0.000 0.293 32 A C 0.620 178.206 177.584 0.003 0.000 1.303 32 A CA 0.145 52.159 52.037 -0.039 0.000 0.949 32 A CB -0.192 18.716 19.000 -0.155 0.000 1.121 32 A HN 0.733 nan 8.150 nan 0.000 0.542 33 D N -0.121 120.308 120.400 0.048 0.000 2.538 33 D HA 0.069 4.709 4.640 0.001 0.000 0.234 33 D C -0.644 175.748 176.300 0.154 0.000 1.191 33 D CA -0.135 53.935 54.000 0.117 0.000 0.828 33 D CB 0.043 40.894 40.800 0.084 0.000 0.981 33 D HN 0.299 nan 8.370 nan 0.000 0.490 34 E N 0.947 121.185 120.200 0.063 0.000 2.384 34 E HA 0.142 4.492 4.350 0.001 0.000 0.266 34 E C 0.526 177.006 176.600 -0.200 0.000 1.012 34 E CA -0.228 56.173 56.400 0.001 0.000 0.901 34 E CB 0.864 30.571 29.700 0.012 0.000 0.967 34 E HN 0.271 nan 8.360 nan 0.000 0.435 35 S N 1.396 116.961 115.700 -0.225 0.000 2.608 35 S HA 0.065 4.535 4.470 0.001 0.000 0.261 35 S C 1.018 175.331 174.600 -0.478 0.000 1.314 35 S CA -0.436 57.406 58.200 -0.598 0.000 0.992 35 S CB 0.923 64.070 63.200 -0.090 0.000 0.935 35 S HN 0.528 nan 8.310 nan 0.000 0.564 36 T N 1.252 115.499 114.554 -0.512 0.000 2.737 36 T HA -0.073 4.277 4.350 0.001 0.000 0.269 36 T C 1.978 176.607 174.700 -0.119 0.000 1.040 36 T CA 1.717 63.671 62.100 -0.243 0.000 1.142 36 T CB -1.119 67.666 68.868 -0.138 0.000 0.861 36 T HN 0.848 nan 8.240 nan 0.000 0.456 37 G N 1.048 109.797 108.800 -0.086 0.000 2.414 37 G HA2 -0.160 3.800 3.960 0.001 0.000 0.215 37 G HA3 -0.160 3.800 3.960 0.001 0.000 0.215 37 G C 1.897 176.778 174.900 -0.031 0.000 1.188 37 G CA 0.908 45.988 45.100 -0.033 0.000 0.783 37 G HN 0.507 nan 8.290 nan 0.000 0.537 38 S N 0.504 116.185 115.700 -0.031 0.000 2.356 38 S HA -0.133 4.338 4.470 0.001 0.000 0.223 38 S C 2.231 176.826 174.600 -0.009 0.000 1.032 38 S CA 1.119 59.316 58.200 -0.005 0.000 1.005 38 S CB -0.258 62.949 63.200 0.012 0.000 0.867 38 S HN 0.254 nan 8.310 nan 0.000 0.449 39 I N 2.109 122.662 120.570 -0.028 0.000 2.286 39 I HA -0.121 4.049 4.170 0.001 0.000 0.248 39 I C 2.304 178.414 176.117 -0.012 0.000 1.115 39 I CA 0.934 62.234 61.300 0.001 0.000 1.392 39 I CB -0.790 37.215 38.000 0.008 0.000 1.065 39 I HN 0.217 nan 8.210 nan 0.000 0.418 40 A N 0.060 122.863 122.820 -0.028 0.000 1.986 40 A HA -0.317 4.004 4.320 0.001 0.000 0.220 40 A C 2.437 179.992 177.584 -0.049 0.000 1.171 40 A CA 2.151 54.168 52.037 -0.033 0.000 0.640 40 A CB -0.739 18.241 19.000 -0.034 0.000 0.811 40 A HN 0.523 nan 8.150 nan 0.000 0.451 41 K N -0.356 120.013 120.400 -0.051 0.000 2.002 41 K HA -0.160 4.160 4.320 0.001 0.000 0.209 41 K C 2.271 178.830 176.600 -0.067 0.000 1.048 41 K CA 1.427 57.674 56.287 -0.068 0.000 0.930 41 K CB -0.238 32.228 32.500 -0.056 0.000 0.714 41 K HN 0.460 nan 8.250 nan 0.000 0.438 42 R N 0.545 121.017 120.500 -0.048 0.000 2.105 42 R HA -0.109 4.231 4.340 0.001 0.000 0.239 42 R C 2.453 178.692 176.300 -0.102 0.000 1.135 42 R CA 1.568 57.631 56.100 -0.062 0.000 0.967 42 R CB -0.440 29.842 30.300 -0.031 0.000 0.861 42 R HN 0.266 nan 8.270 nan 0.000 0.442 43 L N 0.468 121.636 121.223 -0.092 0.000 2.056 43 L HA -0.173 4.167 4.340 0.001 0.000 0.207 43 L C 2.838 179.629 176.870 -0.131 0.000 1.078 43 L CA 1.289 56.059 54.840 -0.117 0.000 0.749 43 L CB -0.617 41.407 42.059 -0.059 0.000 0.901 43 L HN 0.268 nan 8.230 nan 0.000 0.433 44 Q N 0.341 120.080 119.800 -0.101 0.000 2.061 44 Q HA -0.220 4.120 4.340 0.001 0.000 0.204 44 Q C 2.291 178.225 176.000 -0.110 0.000 0.984 44 Q CA 2.240 57.984 55.803 -0.098 0.000 0.846 44 Q CB 0.024 28.711 28.738 -0.085 0.000 0.902 44 Q HN 0.441 nan 8.270 nan 0.000 0.421 45 S N 0.940 116.573 115.700 -0.111 0.000 2.402 45 S HA -0.161 4.309 4.470 0.001 0.000 0.233 45 S C 1.636 176.160 174.600 -0.127 0.000 1.030 45 S CA 1.449 59.583 58.200 -0.111 0.000 1.003 45 S CB -0.386 62.749 63.200 -0.108 0.000 0.813 45 S HN 0.661 nan 8.310 nan 0.000 0.477 46 I N -1.976 118.497 120.570 -0.163 0.000 3.856 46 I HA 0.546 4.717 4.170 0.001 0.000 0.333 46 I C 0.970 176.947 176.117 -0.232 0.000 1.525 46 I CA -0.152 61.024 61.300 -0.206 0.000 1.173 46 I CB -0.535 37.301 38.000 -0.273 0.000 1.175 46 I HN 0.184 nan 8.210 nan 0.000 0.424 47 G N 1.561 110.256 108.800 -0.175 0.000 2.258 47 G HA2 -0.268 3.693 3.960 0.001 0.000 0.274 47 G HA3 -0.268 3.693 3.960 0.001 0.000 0.274 47 G C 0.147 174.935 174.900 -0.186 0.000 1.021 47 G CA 0.764 45.769 45.100 -0.158 0.000 0.798 47 G HN 0.524 nan 8.290 nan 0.000 0.507 48 T N 0.349 114.771 114.554 -0.220 0.000 2.756 48 T HA 0.469 4.819 4.350 0.001 0.000 0.290 48 T C 0.084 174.713 174.700 -0.118 0.000 0.985 48 T CA -0.314 61.653 62.100 -0.221 0.000 0.955 48 T CB 1.702 70.349 68.868 -0.369 0.000 0.930 48 T HN 0.424 nan 8.240 nan 0.000 0.451 49 E N 3.440 123.594 120.200 -0.078 0.000 2.324 49 E HA 0.024 4.374 4.350 0.001 0.000 0.271 49 E C 0.195 176.790 176.600 -0.010 0.000 1.028 49 E CA -0.325 56.050 56.400 -0.042 0.000 0.890 49 E CB 0.292 29.972 29.700 -0.032 0.000 1.004 49 E HN 0.466 nan 8.360 nan 0.000 0.431 50 N N 3.461 122.158 118.700 -0.006 0.000 2.418 50 N HA 0.007 4.748 4.740 0.001 0.000 0.277 50 N C -1.294 174.235 175.510 0.030 0.000 1.317 50 N CA 0.567 53.628 53.050 0.018 0.000 0.922 50 N CB 0.140 38.627 38.487 0.001 0.000 1.194 50 N HN 0.520 nan 8.380 nan 0.000 0.485 51 T N -0.426 114.162 114.554 0.058 0.000 2.896 51 T HA 0.253 4.604 4.350 0.001 0.000 0.297 51 T C 0.806 175.557 174.700 0.084 0.000 1.108 51 T CA -0.935 61.200 62.100 0.059 0.000 1.004 51 T CB 1.529 70.429 68.868 0.053 0.000 1.159 51 T HN 0.452 nan 8.240 nan 0.000 0.499 52 E N 0.154 120.399 120.200 0.076 0.000 2.097 52 E HA -0.271 4.079 4.350 0.001 0.000 0.196 52 E C 1.683 178.354 176.600 0.117 0.000 1.000 52 E CA 1.773 58.228 56.400 0.091 0.000 0.804 52 E CB 0.027 29.772 29.700 0.075 0.000 0.740 52 E HN 0.728 nan 8.360 nan 0.000 0.454 53 E N 0.806 121.071 120.200 0.108 0.000 2.047 53 E HA -0.161 4.190 4.350 0.001 0.000 0.191 53 E C 1.769 178.487 176.600 0.196 0.000 0.987 53 E CA 1.474 57.951 56.400 0.128 0.000 0.799 53 E CB -0.287 29.461 29.700 0.080 0.000 0.752 53 E HN 0.219 nan 8.360 nan 0.000 0.449 54 N N 0.560 119.380 118.700 0.199 0.000 2.043 54 N HA -0.130 4.610 4.740 0.001 0.000 0.193 54 N C 1.876 177.602 175.510 0.361 0.000 1.037 54 N CA 1.356 54.596 53.050 0.317 0.000 0.851 54 N CB -0.290 38.363 38.487 0.276 0.000 1.027 54 N HN 0.193 nan 8.380 nan 0.000 0.422 55 R N 0.800 121.457 120.500 0.262 0.000 2.080 55 R HA -0.077 4.263 4.340 0.001 0.000 0.236 55 R C 2.309 178.756 176.300 0.245 0.000 1.137 55 R CA 1.063 57.310 56.100 0.245 0.000 0.943 55 R CB -0.355 30.041 30.300 0.161 0.000 0.846 55 R HN 0.262 nan 8.270 nan 0.000 0.431 56 R N 0.126 120.779 120.500 0.254 0.000 2.117 56 R HA -0.194 4.147 4.340 0.001 0.000 0.243 56 R C 2.070 178.564 176.300 0.323 0.000 1.143 56 R CA 1.629 57.921 56.100 0.319 0.000 0.968 56 R CB -0.285 30.171 30.300 0.260 0.000 0.863 56 R HN 0.175 nan 8.270 nan 0.000 0.444 57 F N 0.055 120.074 119.950 0.116 0.000 2.206 57 F HA -0.156 4.372 4.527 0.001 0.000 0.298 57 F C 1.978 177.676 175.800 -0.171 0.000 1.090 57 F CA 1.257 59.262 58.000 0.008 0.000 1.323 57 F CB -0.447 38.569 39.000 0.026 0.000 1.028 57 F HN 0.068 nan 8.300 nan 0.000 0.492 58 Y N 0.152 120.280 120.300 -0.286 0.000 2.242 58 Y HA -0.214 4.337 4.550 0.001 0.000 0.291 58 Y C 2.420 178.059 175.900 -0.435 0.000 1.137 58 Y CA 1.087 58.857 58.100 -0.550 0.000 1.181 58 Y CB -0.151 38.138 38.460 -0.285 0.000 0.989 58 Y HN -0.157 nan 8.280 nan 0.000 0.527 59 R N 0.613 120.858 120.500 -0.425 0.000 2.075 59 R HA -0.168 4.172 4.340 0.001 0.000 0.232 59 R C 2.413 178.278 176.300 -0.725 0.000 1.126 59 R CA 1.709 57.458 56.100 -0.585 0.000 0.963 59 R CB -0.717 29.362 30.300 -0.368 0.000 0.858 59 R HN 0.500 nan 8.270 nan 0.000 0.435 60 Q N 0.266 119.698 119.800 -0.612 0.000 2.084 60 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 60 Q C 2.046 177.718 176.000 -0.548 0.000 0.978 60 Q CA 1.682 57.148 55.803 -0.561 0.000 0.844 60 Q CB -0.174 28.434 28.738 -0.217 0.000 0.898 60 Q HN 0.386 nan 8.270 nan 0.000 0.426 61 L N 0.280 121.095 121.223 -0.679 0.000 1.990 61 L HA -0.256 4.084 4.340 0.001 0.000 0.213 61 L C 2.198 178.803 176.870 -0.440 0.000 1.072 61 L CA 1.391 55.873 54.840 -0.597 0.000 0.755 61 L CB -0.452 41.206 42.059 -0.668 0.000 0.889 61 L HN 0.271 nan 8.230 nan 0.000 0.432 62 L N -0.586 120.291 121.223 -0.577 0.000 2.017 62 L HA -0.213 4.128 4.340 0.001 0.000 0.208 62 L C 2.284 178.916 176.870 -0.396 0.000 1.073 62 L CA 1.624 56.086 54.840 -0.630 0.000 0.745 62 L CB -0.951 40.581 42.059 -0.879 0.000 0.894 62 L HN 0.281 nan 8.230 nan 0.000 0.432 63 L N -1.027 119.949 121.223 -0.411 0.000 2.291 63 L HA -0.049 4.291 4.340 0.001 0.000 0.214 63 L C 2.126 178.899 176.870 -0.161 0.000 1.120 63 L CA 1.615 56.286 54.840 -0.281 0.000 0.799 63 L CB -1.613 40.190 42.059 -0.427 0.000 0.925 63 L HN 0.456 nan 8.230 nan 0.000 0.446 64 T N -3.269 111.179 114.554 -0.176 0.000 3.188 64 T HA 0.417 4.767 4.350 0.001 0.000 0.250 64 T C 0.881 175.551 174.700 -0.048 0.000 1.077 64 T CA 0.099 62.138 62.100 -0.102 0.000 0.967 64 T CB -0.352 68.442 68.868 -0.122 0.000 1.006 64 T HN 0.164 nan 8.240 nan 0.000 0.552 65 A N 2.777 125.599 122.820 0.004 0.000 2.555 65 A HA 0.356 4.677 4.320 0.001 0.000 0.233 65 A C 0.507 178.092 177.584 0.001 0.000 1.060 65 A CA -0.353 51.712 52.037 0.046 0.000 0.759 65 A CB -0.317 18.779 19.000 0.159 0.000 0.995 65 A HN 0.760 nan 8.150 nan 0.000 0.506 66 D N 0.873 121.265 120.400 -0.013 0.000 2.400 66 D HA 0.062 4.702 4.640 0.001 0.000 0.238 66 D C 0.169 176.454 176.300 -0.025 0.000 1.157 66 D CA -0.063 53.926 54.000 -0.018 0.000 0.889 66 D CB 0.391 41.181 40.800 -0.018 0.000 1.199 66 D HN 0.449 nan 8.370 nan 0.000 0.436 67 D N 0.513 120.902 120.400 -0.017 0.000 2.397 67 D HA -0.185 4.455 4.640 0.001 0.000 0.219 67 D C 1.547 177.833 176.300 -0.024 0.000 0.975 67 D CA 0.753 54.744 54.000 -0.016 0.000 0.940 67 D CB -0.079 40.716 40.800 -0.009 0.000 0.884 67 D HN 0.490 nan 8.370 nan 0.000 0.505 68 R N 0.195 120.674 120.500 -0.036 0.000 2.148 68 R HA -0.054 4.286 4.340 0.001 0.000 0.223 68 R C 2.388 178.653 176.300 -0.059 0.000 1.088 68 R CA 0.708 56.782 56.100 -0.043 0.000 0.985 68 R CB -0.092 30.178 30.300 -0.049 0.000 0.880 68 R HN 0.242 nan 8.270 nan 0.000 0.451 69 V N -0.979 118.886 119.914 -0.081 0.000 3.041 69 V HA -0.088 4.033 4.120 0.001 0.000 0.260 69 V C 1.204 177.275 176.094 -0.039 0.000 1.105 69 V CA 1.307 63.545 62.300 -0.102 0.000 1.125 69 V CB -0.436 31.285 31.823 -0.169 0.000 0.730 69 V HN 0.096 nan 8.190 nan 0.000 0.479 70 N N 2.399 121.086 118.700 -0.021 0.000 2.060 70 N HA -0.099 4.642 4.740 0.001 0.000 0.195 70 N C -0.365 175.145 175.510 -0.001 0.000 1.028 70 N CA 2.416 55.464 53.050 -0.004 0.000 0.861 70 N CB -1.764 36.721 38.487 -0.004 0.000 1.029 70 N HN 0.539 nan 8.380 nan 0.000 0.428 71 P HA 0.174 nan 4.420 nan 0.000 0.245 71 P C 0.419 177.727 177.300 0.013 0.000 1.212 71 P CA 0.588 63.689 63.100 0.002 0.000 0.774 71 P CB 0.077 31.778 31.700 0.001 0.000 0.999 72 C N -0.502 118.809 119.300 0.018 0.000 2.524 72 C HA 0.221 4.681 4.460 0.001 0.000 0.284 72 C C 1.259 176.306 174.990 0.094 0.000 1.346 72 C CA -0.059 58.997 59.018 0.064 0.000 1.739 72 C CB -0.404 27.353 27.740 0.028 0.000 2.119 72 C HN 0.084 nan 8.230 nan 0.000 0.501 73 I N 2.504 123.110 120.570 0.060 0.000 2.291 73 I HA 0.233 4.404 4.170 0.001 0.000 0.290 73 I C 1.409 177.530 176.117 0.007 0.000 1.050 73 I CA 0.271 61.607 61.300 0.060 0.000 1.245 73 I CB 0.057 38.115 38.000 0.096 0.000 1.405 73 I HN 0.319 nan 8.210 nan 0.000 0.478 74 G N 4.748 113.518 108.800 -0.050 0.000 2.551 74 G HA2 0.316 4.276 3.960 0.001 0.000 0.216 74 G HA3 0.316 4.276 3.960 0.001 0.000 0.216 74 G C 0.649 175.509 174.900 -0.067 0.000 1.137 74 G CA 0.421 45.473 45.100 -0.080 0.000 0.798 74 G HN 0.741 nan 8.290 nan 0.000 0.536 75 G N -1.704 107.084 108.800 -0.021 0.000 2.632 75 G HA2 0.472 4.432 3.960 0.001 0.000 0.292 75 G HA3 0.472 4.432 3.960 0.001 0.000 0.292 75 G C -2.149 172.870 174.900 0.198 0.000 1.465 75 G CA -0.403 44.766 45.100 0.115 0.000 0.824 75 G HN 0.404 nan 8.290 nan 0.000 0.509 76 V N 1.186 121.252 119.914 0.254 0.000 2.577 76 V HA 0.462 4.582 4.120 0.001 0.000 0.303 76 V C -0.145 175.975 176.094 0.044 0.000 1.042 76 V CA -0.597 61.778 62.300 0.124 0.000 0.872 76 V CB 1.623 33.458 31.823 0.021 0.000 0.998 76 V HN 0.686 nan 8.190 nan 0.000 0.423 77 I N 5.522 126.104 120.570 0.020 0.000 2.342 77 I HA 0.394 4.565 4.170 0.001 0.000 0.291 77 I C -0.622 175.440 176.117 -0.092 0.000 1.010 77 I CA -0.203 61.033 61.300 -0.107 0.000 1.308 77 I CB 1.188 39.170 38.000 -0.029 0.000 1.400 77 I HN 0.342 nan 8.210 nan 0.000 0.488 78 L N 6.313 127.449 121.223 -0.145 0.000 2.303 78 L HA 0.529 4.869 4.340 0.001 0.000 0.266 78 L C -0.548 176.306 176.870 -0.027 0.000 1.011 78 L CA -0.427 54.370 54.840 -0.072 0.000 0.818 78 L CB 1.585 43.581 42.059 -0.105 0.000 1.326 78 L HN 0.327 nan 8.230 nan 0.000 0.435 79 F N -0.683 119.221 119.950 -0.076 0.000 2.403 79 F HA 0.271 4.798 4.527 0.001 0.000 0.326 79 F C 1.668 177.475 175.800 0.012 0.000 1.081 79 F CA -0.010 57.976 58.000 -0.023 0.000 1.041 79 F CB 1.021 40.036 39.000 0.025 0.000 1.234 79 F HN 0.703 nan 8.300 nan 0.000 0.503 80 H N 1.605 120.386 119.070 -0.482 0.000 2.292 80 H HA -0.259 4.297 4.556 0.001 0.000 0.292 80 H C 2.146 177.589 175.328 0.191 0.000 1.100 80 H CA 2.673 58.635 56.048 -0.143 0.000 1.238 80 H CB -0.056 29.597 29.762 -0.182 0.000 1.355 80 H HN 0.829 nan 8.280 nan 0.000 0.484 81 E N -0.839 119.718 120.200 0.594 0.000 2.035 81 E HA -0.246 4.104 4.350 0.001 0.000 0.204 81 E C 2.055 178.838 176.600 0.304 0.000 1.025 81 E CA 2.410 59.106 56.400 0.494 0.000 0.835 81 E CB -0.234 29.748 29.700 0.470 0.000 0.764 81 E HN 0.614 nan 8.360 nan 0.000 0.457 82 T N 1.672 116.395 114.554 0.282 0.000 2.721 82 T HA -0.224 4.127 4.350 0.001 0.000 0.268 82 T C 1.799 176.575 174.700 0.126 0.000 1.038 82 T CA 1.348 63.604 62.100 0.260 0.000 1.145 82 T CB -0.393 68.618 68.868 0.239 0.000 0.858 82 T HN 0.179 nan 8.240 nan 0.000 0.459 83 L N 0.249 121.401 121.223 -0.119 0.000 2.187 83 L HA -0.057 4.283 4.340 0.001 0.000 0.213 83 L C 1.192 177.704 176.870 -0.597 0.000 1.100 83 L CA 1.585 56.164 54.840 -0.434 0.000 0.765 83 L CB -0.568 41.031 42.059 -0.768 0.000 0.904 83 L HN 0.330 nan 8.230 nan 0.000 0.437 84 Y N -1.341 118.943 120.300 -0.027 0.000 2.507 84 Y HA 0.347 4.897 4.550 0.001 0.000 0.254 84 Y C 0.887 176.715 175.900 -0.121 0.000 1.171 84 Y CA -0.676 57.390 58.100 -0.056 0.000 1.238 84 Y CB -0.290 38.152 38.460 -0.030 0.000 1.148 84 Y HN 0.221 nan 8.280 nan 0.000 0.525 85 Q N 0.767 120.474 119.800 -0.154 0.000 2.212 85 Q HA 0.457 4.797 4.340 0.001 0.000 0.238 85 Q C -0.532 174.930 176.000 -0.897 0.000 0.955 85 Q CA -0.657 54.877 55.803 -0.447 0.000 0.906 85 Q CB 1.580 30.051 28.738 -0.445 0.000 1.215 85 Q HN 0.144 nan 8.270 nan 0.000 0.478 86 K N 0.127 120.039 120.400 -0.812 0.000 2.375 86 K HA 0.626 4.947 4.320 0.001 0.000 0.249 86 K C -1.099 175.226 176.600 -0.457 0.000 0.942 86 K CA -0.663 55.257 56.287 -0.611 0.000 0.806 86 K CB 2.007 34.370 32.500 -0.228 0.000 1.227 86 K HN 0.645 nan 8.250 nan 0.000 0.430 87 A N 0.974 123.757 122.820 -0.062 0.000 2.313 87 A HA 0.099 4.420 4.320 0.001 0.000 0.261 87 A C 0.339 177.981 177.584 0.097 0.000 1.090 87 A CA -0.253 51.920 52.037 0.226 0.000 0.807 87 A CB 0.094 19.265 19.000 0.285 0.000 1.055 87 A HN 0.835 nan 8.150 nan 0.000 0.492 88 D N 0.332 120.808 120.400 0.127 0.000 2.417 88 D HA -0.138 4.502 4.640 0.001 0.000 0.225 88 D C 0.430 176.770 176.300 0.067 0.000 0.983 88 D CA 1.604 55.663 54.000 0.100 0.000 0.949 88 D CB -0.125 40.755 40.800 0.134 0.000 0.879 88 D HN 0.691 nan 8.370 nan 0.000 0.520 89 D N -1.557 118.879 120.400 0.059 0.000 2.349 89 D HA 0.172 4.812 4.640 0.001 0.000 0.214 89 D C 1.591 177.908 176.300 0.030 0.000 1.063 89 D CA 0.505 54.532 54.000 0.044 0.000 0.847 89 D CB 0.060 40.886 40.800 0.045 0.000 0.933 89 D HN 0.127 nan 8.370 nan 0.000 0.513 90 G N 1.043 109.856 108.800 0.020 0.000 2.175 90 G HA2 -0.300 3.661 3.960 0.001 0.000 0.244 90 G HA3 -0.300 3.661 3.960 0.001 0.000 0.244 90 G C 0.193 175.092 174.900 -0.001 0.000 0.982 90 G CA 0.018 45.121 45.100 0.005 0.000 0.641 90 G HN 0.680 nan 8.290 nan 0.000 0.527 91 R N 0.612 121.118 120.500 0.010 0.000 2.346 91 R HA 0.631 4.971 4.340 0.001 0.000 0.311 91 R C -2.647 173.653 176.300 0.001 0.000 0.983 91 R CA -1.988 54.120 56.100 0.014 0.000 0.880 91 R CB 1.974 32.294 30.300 0.033 0.000 1.100 91 R HN 0.158 nan 8.270 nan 0.000 0.453 92 P HA -0.071 nan 4.420 nan 0.000 0.268 92 P C 0.344 177.680 177.300 0.061 0.000 1.205 92 P CA -0.226 62.839 63.100 -0.059 0.000 0.771 92 P CB 0.367 32.048 31.700 -0.031 0.000 0.858 93 F N 3.295 123.223 119.950 -0.036 0.000 2.085 93 F HA -0.162 4.365 4.527 0.001 0.000 0.299 93 F C -0.323 175.441 175.800 -0.060 0.000 1.096 93 F CA 1.670 59.637 58.000 -0.055 0.000 1.227 93 F CB -3.126 35.831 39.000 -0.071 0.000 0.983 93 F HN 0.378 nan 8.300 nan 0.000 0.482 94 P HA -0.191 nan 4.420 nan 0.000 0.216 94 P C 1.792 179.116 177.300 0.040 0.000 1.150 94 P CA 1.730 64.851 63.100 0.035 0.000 0.837 94 P CB -0.156 31.534 31.700 -0.018 0.000 0.786 95 Q N -0.652 119.177 119.800 0.048 0.000 2.084 95 Q HA -0.126 4.214 4.340 0.001 0.000 0.202 95 Q C 2.024 178.051 176.000 0.045 0.000 0.978 95 Q CA 1.410 57.238 55.803 0.041 0.000 0.844 95 Q CB -0.567 28.194 28.738 0.039 0.000 0.898 95 Q HN 0.066 nan 8.270 nan 0.000 0.426 96 V N 0.996 120.949 119.914 0.064 0.000 2.295 96 V HA -0.299 3.821 4.120 0.001 0.000 0.246 96 V C 2.183 178.291 176.094 0.024 0.000 1.049 96 V CA 1.680 64.009 62.300 0.049 0.000 1.024 96 V CB -0.519 31.346 31.823 0.070 0.000 0.648 96 V HN 0.377 nan 8.190 nan 0.000 0.447 97 I N -0.243 120.339 120.570 0.019 0.000 2.118 97 I HA -0.325 3.846 4.170 0.001 0.000 0.241 97 I C 2.588 178.718 176.117 0.021 0.000 1.070 97 I CA 1.903 63.208 61.300 0.009 0.000 1.327 97 I CB -0.547 37.456 38.000 0.006 0.000 1.034 97 I HN 0.289 nan 8.210 nan 0.000 0.405 98 K N 0.483 120.899 120.400 0.027 0.000 2.103 98 K HA -0.134 4.187 4.320 0.001 0.000 0.207 98 K C 2.259 178.872 176.600 0.023 0.000 1.048 98 K CA 1.663 57.967 56.287 0.028 0.000 0.930 98 K CB -0.255 32.263 32.500 0.029 0.000 0.716 98 K HN 0.203 nan 8.250 nan 0.000 0.444 99 S N 1.091 116.804 115.700 0.022 0.000 2.400 99 S HA -0.074 4.396 4.470 0.001 0.000 0.232 99 S C 1.305 175.914 174.600 0.014 0.000 1.025 99 S CA 1.186 59.396 58.200 0.018 0.000 0.993 99 S CB 0.013 63.225 63.200 0.020 0.000 0.808 99 S HN 0.218 nan 8.310 nan 0.000 0.478 100 K N 0.514 120.922 120.400 0.013 0.000 2.469 100 K HA 0.237 4.558 4.320 0.001 0.000 0.201 100 K C 1.165 177.772 176.600 0.012 0.000 1.028 100 K CA 0.508 56.801 56.287 0.010 0.000 1.170 100 K CB 0.015 32.520 32.500 0.009 0.000 0.874 100 K HN 0.434 nan 8.250 nan 0.000 0.507 101 G N 1.039 109.847 108.800 0.014 0.000 2.148 101 G HA2 -0.248 3.712 3.960 0.001 0.000 0.254 101 G HA3 -0.248 3.712 3.960 0.001 0.000 0.254 101 G C 0.444 175.354 174.900 0.016 0.000 0.981 101 G CA 0.190 45.297 45.100 0.013 0.000 0.670 101 G HN 0.522 nan 8.290 nan 0.000 0.528 102 G N -1.206 107.609 108.800 0.024 0.000 2.437 102 G HA2 0.685 4.646 3.960 0.001 0.000 0.319 102 G HA3 0.685 4.646 3.960 0.001 0.000 0.319 102 G C -0.083 174.851 174.900 0.057 0.000 1.158 102 G CA -0.027 45.094 45.100 0.035 0.000 0.899 102 G HN 0.865 nan 8.290 nan 0.000 0.502 103 V N 0.462 120.427 119.914 0.086 0.000 2.617 103 V HA 0.347 4.468 4.120 0.001 0.000 0.298 103 V C 0.188 176.457 176.094 0.293 0.000 1.048 103 V CA -0.630 61.765 62.300 0.159 0.000 0.964 103 V CB 1.648 33.540 31.823 0.115 0.000 1.004 103 V HN 0.474 nan 8.190 nan 0.000 0.466 104 V N 3.150 123.195 119.914 0.218 0.000 2.407 104 V HA 0.739 4.859 4.120 0.001 0.000 0.278 104 V C 0.692 176.637 176.094 -0.249 0.000 1.037 104 V CA -0.070 62.258 62.300 0.046 0.000 0.900 104 V CB 1.219 33.022 31.823 -0.034 0.000 0.983 104 V HN 1.019 nan 8.190 nan 0.000 0.459 105 G N 3.534 111.909 108.800 -0.707 0.000 2.481 105 G HA2 0.744 4.704 3.960 0.001 0.000 0.315 105 G HA3 0.744 4.704 3.960 0.001 0.000 0.315 105 G C -1.588 172.883 174.900 -0.714 0.000 1.231 105 G CA -0.555 43.665 45.100 -1.467 0.000 0.968 105 G HN 0.587 nan 8.290 nan 0.000 0.482 106 I N -0.069 120.135 120.570 -0.609 0.000 2.647 106 I HA 0.496 4.667 4.170 0.001 0.000 0.295 106 I C -0.330 175.580 176.117 -0.344 0.000 1.078 106 I CA -1.331 59.679 61.300 -0.483 0.000 1.048 106 I CB 2.167 39.740 38.000 -0.711 0.000 1.239 106 I HN 0.353 nan 8.210 nan 0.000 0.421 107 K N 6.480 126.718 120.400 -0.271 0.000 2.276 107 K HA 0.339 4.659 4.320 0.001 0.000 0.285 107 K C 0.194 176.679 176.600 -0.191 0.000 1.062 107 K CA -0.072 56.113 56.287 -0.170 0.000 0.918 107 K CB 1.109 33.545 32.500 -0.106 0.000 1.055 107 K HN 0.633 nan 8.250 nan 0.000 0.477 108 V N 0.152 120.023 119.914 -0.072 0.000 3.621 108 V HA 0.049 4.169 4.120 0.001 0.000 0.263 108 V C 0.364 176.426 176.094 -0.054 0.000 1.272 108 V CA 0.138 62.457 62.300 0.033 0.000 1.080 108 V CB -0.649 31.336 31.823 0.270 0.000 0.816 108 V HN 0.810 nan 8.190 nan 0.000 0.451 109 D N 0.847 121.047 120.400 -0.333 0.000 2.382 109 D HA 0.103 4.744 4.640 0.001 0.000 0.240 109 D C 0.331 176.348 176.300 -0.472 0.000 1.146 109 D CA -0.073 53.423 54.000 -0.841 0.000 0.897 109 D CB 0.665 40.540 40.800 -1.542 0.000 1.197 109 D HN 0.237 nan 8.370 nan 0.000 0.432 110 K N 0.902 121.038 120.400 -0.441 0.000 2.570 110 K HA 0.369 4.689 4.320 0.001 0.000 0.210 110 K C 0.355 176.832 176.600 -0.205 0.000 1.048 110 K CA -0.078 56.077 56.287 -0.220 0.000 1.167 110 K CB 0.229 32.661 32.500 -0.114 0.000 0.892 110 K HN 0.724 nan 8.250 nan 0.000 0.480 111 G N 0.517 109.143 108.800 -0.289 0.000 2.756 111 G HA2 -0.233 3.728 3.960 0.001 0.000 0.678 111 G HA3 -0.233 3.728 3.960 0.001 0.000 0.678 111 G C -0.371 174.413 174.900 -0.194 0.000 1.349 111 G CA -0.536 44.440 45.100 -0.207 0.000 0.847 111 G HN 0.216 nan 8.290 nan 0.000 0.548 112 V N -1.881 117.956 119.914 -0.129 0.000 2.837 112 V HA 0.921 5.041 4.120 0.001 0.000 0.310 112 V C 0.929 176.992 176.094 -0.051 0.000 1.059 112 V CA 0.067 62.316 62.300 -0.086 0.000 1.004 112 V CB 1.215 32.996 31.823 -0.070 0.000 1.045 112 V HN 2.341 nan 8.190 nan 0.000 0.465 113 V N -0.442 119.455 119.914 -0.029 0.000 3.007 113 V HA 0.792 4.912 4.120 0.001 0.000 0.311 113 V C -2.802 173.286 176.094 -0.009 0.000 1.120 113 V CA -2.224 60.066 62.300 -0.016 0.000 0.980 113 V CB 1.947 33.766 31.823 -0.007 0.000 1.033 113 V HN 0.905 nan 8.190 nan 0.000 0.429 114 P HA 0.359 nan 4.420 nan 0.000 0.275 114 P C -0.848 176.453 177.300 0.001 0.000 1.228 114 P CA -0.207 62.890 63.100 -0.006 0.000 0.786 114 P CB 1.212 32.907 31.700 -0.009 0.000 0.927 115 L N 2.119 123.343 121.223 0.003 0.000 2.275 115 L HA 0.475 4.815 4.340 0.001 0.000 0.288 115 L C 0.961 177.834 176.870 0.005 0.000 1.046 115 L CA -0.939 53.905 54.840 0.007 0.000 0.805 115 L CB 1.236 43.300 42.059 0.008 0.000 1.193 115 L HN 0.408 nan 8.230 nan 0.000 0.426 116 A N 2.260 125.083 122.820 0.006 0.000 2.425 116 A HA 0.510 4.830 4.320 0.001 0.000 0.249 116 A C 1.100 178.687 177.584 0.005 0.000 1.084 116 A CA 0.510 52.550 52.037 0.005 0.000 0.781 116 A CB 0.256 19.259 19.000 0.004 0.000 1.019 116 A HN 1.111 nan 8.150 nan 0.000 0.490 117 G N 1.277 110.079 108.800 0.004 0.000 2.147 117 G HA2 -0.069 3.891 3.960 0.001 0.000 0.244 117 G HA3 -0.069 3.891 3.960 0.001 0.000 0.244 117 G C 0.348 175.251 174.900 0.006 0.000 1.005 117 G CA 1.103 46.206 45.100 0.004 0.000 0.713 117 G HN 2.237 nan 8.290 nan 0.000 0.515 118 T N -3.271 111.289 114.554 0.009 0.000 2.888 118 T HA 0.564 4.914 4.350 0.001 0.000 0.288 118 T C 0.068 174.779 174.700 0.018 0.000 1.063 118 T CA -0.183 61.925 62.100 0.014 0.000 1.010 118 T CB 1.837 70.712 68.868 0.012 0.000 1.214 118 T HN 0.239 nan 8.240 nan 0.000 0.533 119 N N 0.094 118.810 118.700 0.028 0.000 3.050 119 N HA 0.378 5.118 4.740 0.001 0.000 0.289 119 N C 1.215 176.734 175.510 0.016 0.000 1.209 119 N CA 0.313 53.382 53.050 0.030 0.000 1.154 119 N CB -0.891 37.626 38.487 0.051 0.000 1.444 119 N HN 1.139 nan 8.380 nan 0.000 0.529 120 G N 1.230 110.035 108.800 0.008 0.000 2.283 120 G HA2 -0.304 3.656 3.960 0.001 0.000 0.280 120 G HA3 -0.304 3.656 3.960 0.001 0.000 0.280 120 G C -0.153 174.746 174.900 -0.003 0.000 1.029 120 G CA 0.213 45.313 45.100 -0.000 0.000 0.840 120 G HN 0.603 nan 8.290 nan 0.000 0.505 121 E N -0.213 119.988 120.200 0.001 0.000 2.342 121 E HA 0.604 4.955 4.350 0.001 0.000 0.257 121 E C 0.844 177.442 176.600 -0.003 0.000 1.150 121 E CA 0.241 56.640 56.400 -0.001 0.000 0.926 121 E CB 0.869 30.571 29.700 0.004 0.000 1.074 121 E HN 0.488 nan 8.360 nan 0.000 0.449 122 T N -2.143 112.408 114.554 -0.005 0.000 2.838 122 T HA 0.572 4.922 4.350 0.001 0.000 0.292 122 T C -0.357 174.347 174.700 0.007 0.000 1.113 122 T CA -0.758 61.340 62.100 -0.004 0.000 1.008 122 T CB 2.042 70.901 68.868 -0.015 0.000 1.259 122 T HN 0.381 nan 8.240 nan 0.000 0.520 123 T N -0.437 114.126 114.554 0.015 0.000 2.838 123 T HA 0.690 5.041 4.350 0.001 0.000 0.292 123 T C -1.167 173.561 174.700 0.046 0.000 1.113 123 T CA -0.427 61.698 62.100 0.042 0.000 1.008 123 T CB 1.765 70.663 68.868 0.050 0.000 1.259 123 T HN 0.895 nan 8.240 nan 0.000 0.520 124 T N 2.377 116.999 114.554 0.114 0.000 2.885 124 T HA 0.603 4.954 4.350 0.001 0.000 0.285 124 T C -0.591 174.229 174.700 0.201 0.000 1.019 124 T CA -0.743 61.401 62.100 0.074 0.000 1.010 124 T CB 1.499 70.368 68.868 0.001 0.000 1.022 124 T HN 0.717 nan 8.240 nan 0.000 0.466 125 Q N 0.475 120.290 119.800 0.025 0.000 2.306 125 Q HA 0.761 5.101 4.340 0.001 0.000 0.269 125 Q C 0.359 176.358 176.000 -0.002 0.000 1.053 125 Q CA -1.095 54.775 55.803 0.112 0.000 0.879 125 Q CB 1.674 30.435 28.738 0.039 0.000 1.344 125 Q HN 0.858 nan 8.270 nan 0.000 0.464 126 G N -0.196 108.730 108.800 0.211 0.000 2.559 126 G HA2 -0.154 3.807 3.960 0.001 0.000 0.202 126 G HA3 -0.154 3.807 3.960 0.001 0.000 0.202 126 G C 0.406 175.569 174.900 0.439 0.000 0.992 126 G CA 0.055 45.268 45.100 0.188 0.000 0.764 126 G HN 0.491 nan 8.290 nan 0.000 0.525 127 L N 0.684 122.160 121.223 0.421 0.000 2.109 127 L HA 0.166 4.506 4.340 0.001 0.000 0.207 127 L C 0.659 177.621 176.870 0.152 0.000 1.086 127 L CA 0.487 55.475 54.840 0.245 0.000 0.760 127 L CB -0.347 41.791 42.059 0.132 0.000 0.910 127 L HN 0.041 nan 8.230 nan 0.000 0.437 128 D N 1.245 121.719 120.400 0.123 0.000 2.502 128 D HA 0.193 4.834 4.640 0.001 0.000 0.249 128 D C 1.229 177.571 176.300 0.070 0.000 1.188 128 D CA 1.295 55.342 54.000 0.078 0.000 0.890 128 D CB 0.545 41.381 40.800 0.060 0.000 1.140 128 D HN 0.348 nan 8.370 nan 0.000 0.505 129 G N 2.388 111.220 108.800 0.053 0.000 2.168 129 G HA2 -0.350 3.611 3.960 0.001 0.000 0.263 129 G HA3 -0.350 3.611 3.960 0.001 0.000 0.263 129 G C 1.102 176.032 174.900 0.050 0.000 0.977 129 G CA 0.336 45.459 45.100 0.038 0.000 0.659 129 G HN 0.552 nan 8.290 nan 0.000 0.533 130 L N 1.064 122.340 121.223 0.089 0.000 2.043 130 L HA -0.206 4.134 4.340 0.001 0.000 0.212 130 L C 3.180 180.100 176.870 0.084 0.000 1.075 130 L CA 2.878 57.794 54.840 0.127 0.000 0.752 130 L CB -0.538 41.626 42.059 0.175 0.000 0.891 130 L HN 0.663 nan 8.230 nan 0.000 0.432 131 S N -0.774 114.957 115.700 0.051 0.000 2.370 131 S HA -0.236 4.235 4.470 0.001 0.000 0.226 131 S C 1.641 176.246 174.600 0.008 0.000 1.033 131 S CA 1.387 59.605 58.200 0.029 0.000 1.011 131 S CB -0.414 62.796 63.200 0.017 0.000 0.852 131 S HN 0.426 nan 8.310 nan 0.000 0.457 132 E N 1.549 121.745 120.200 -0.006 0.000 2.072 132 E HA 0.014 4.365 4.350 0.001 0.000 0.191 132 E C 2.359 178.903 176.600 -0.092 0.000 0.985 132 E CA 1.107 57.486 56.400 -0.036 0.000 0.801 132 E CB -0.267 29.414 29.700 -0.032 0.000 0.750 132 E HN 0.572 nan 8.360 nan 0.000 0.452 133 R N -0.348 120.084 120.500 -0.112 0.000 2.075 133 R HA -0.054 4.287 4.340 0.001 0.000 0.232 133 R C 2.373 178.464 176.300 -0.349 0.000 1.126 133 R CA 1.339 57.243 56.100 -0.327 0.000 0.963 133 R CB -0.670 29.515 30.300 -0.192 0.000 0.858 133 R HN 0.221 nan 8.270 nan 0.000 0.435 134 C N 0.076 119.365 119.300 -0.018 0.000 2.429 134 C HA -0.077 4.383 4.460 0.001 0.000 0.277 134 C C 2.908 177.929 174.990 0.052 0.000 1.262 134 C CA 0.849 59.935 59.018 0.114 0.000 1.733 134 C CB -0.965 26.842 27.740 0.112 0.000 2.010 134 C HN 0.623 nan 8.230 nan 0.000 0.483 135 A N -0.274 122.542 122.820 -0.005 0.000 1.933 135 A HA -0.239 4.081 4.320 0.001 0.000 0.218 135 A C 2.054 179.628 177.584 -0.016 0.000 1.175 135 A CA 2.138 54.173 52.037 -0.004 0.000 0.628 135 A CB -0.600 18.391 19.000 -0.014 0.000 0.814 135 A HN 0.610 nan 8.150 nan 0.000 0.444 136 Q N -1.269 118.478 119.800 -0.088 0.000 2.049 136 Q HA -0.134 4.206 4.340 0.001 0.000 0.198 136 Q C 1.746 177.747 176.000 0.001 0.000 0.971 136 Q CA 1.835 57.584 55.803 -0.091 0.000 0.833 136 Q CB -0.548 28.069 28.738 -0.202 0.000 0.896 136 Q HN 0.655 nan 8.270 nan 0.000 0.434 137 Y N 0.489 120.817 120.300 0.047 0.000 2.165 137 Y HA -0.157 4.394 4.550 0.001 0.000 0.286 137 Y C 2.207 178.104 175.900 -0.005 0.000 1.155 137 Y CA 1.503 59.607 58.100 0.007 0.000 1.164 137 Y CB -0.674 37.783 38.460 -0.006 0.000 0.978 137 Y HN 0.122 nan 8.280 nan 0.000 0.513 138 K N 1.055 121.554 120.400 0.165 0.000 2.026 138 K HA -0.189 4.132 4.320 0.001 0.000 0.208 138 K C 2.135 178.779 176.600 0.074 0.000 1.048 138 K CA 1.692 58.038 56.287 0.099 0.000 0.929 138 K CB -0.344 32.202 32.500 0.076 0.000 0.713 138 K HN 0.188 nan 8.250 nan 0.000 0.439 139 K N 0.128 120.568 120.400 0.067 0.000 2.063 139 K HA -0.167 4.154 4.320 0.001 0.000 0.208 139 K C 0.515 177.153 176.600 0.062 0.000 1.048 139 K CA 2.028 58.348 56.287 0.054 0.000 0.928 139 K CB -0.140 32.388 32.500 0.045 0.000 0.713 139 K HN 0.171 nan 8.250 nan 0.000 0.442 140 D N -1.381 119.069 120.400 0.084 0.000 2.349 140 D HA 0.076 4.716 4.640 0.001 0.000 0.224 140 D C 0.916 177.228 176.300 0.020 0.000 1.029 140 D CA 0.946 54.989 54.000 0.072 0.000 0.879 140 D CB 0.842 41.715 40.800 0.122 0.000 0.906 140 D HN 0.552 nan 8.370 nan 0.000 0.528 141 G N -0.328 108.490 108.800 0.029 0.000 2.229 141 G HA2 -0.103 3.857 3.960 0.001 0.000 0.189 141 G HA3 -0.103 3.857 3.960 0.001 0.000 0.189 141 G C 0.446 175.349 174.900 0.005 0.000 1.000 141 G CA -0.097 45.011 45.100 0.013 0.000 0.663 141 G HN 0.537 nan 8.290 nan 0.000 0.493 142 A N 0.406 123.225 122.820 -0.002 0.000 2.366 142 A HA 0.624 4.945 4.320 0.001 0.000 0.272 142 A C 0.761 178.368 177.584 0.038 0.000 1.135 142 A CA 0.573 52.588 52.037 -0.036 0.000 0.804 142 A CB 0.441 19.380 19.000 -0.103 0.000 1.064 142 A HN 0.110 nan 8.150 nan 0.000 0.499 143 D N 0.641 121.096 120.400 0.091 0.000 2.454 143 D HA 0.207 4.848 4.640 0.001 0.000 0.214 143 D C -0.142 176.323 176.300 0.274 0.000 1.088 143 D CA 0.942 55.047 54.000 0.175 0.000 0.855 143 D CB 0.311 41.226 40.800 0.192 0.000 1.025 143 D HN 0.611 nan 8.370 nan 0.000 0.502 144 F N -0.432 119.520 119.950 0.004 0.000 2.643 144 F HA 0.790 5.317 4.527 0.001 0.000 0.314 144 F C -1.270 174.543 175.800 0.021 0.000 1.096 144 F CA -1.449 56.556 58.000 0.009 0.000 0.953 144 F CB 1.385 40.383 39.000 -0.003 0.000 1.345 144 F HN -0.203 nan 8.300 nan 0.000 0.468 145 A N 1.800 124.694 122.820 0.123 0.000 2.435 145 A HA 0.798 5.118 4.320 0.001 0.000 0.296 145 A C -1.609 176.115 177.584 0.233 0.000 1.147 145 A CA -1.031 51.050 52.037 0.074 0.000 0.775 145 A CB 2.079 21.208 19.000 0.216 0.000 1.340 145 A HN 0.940 nan 8.150 nan 0.000 0.427 146 K N 0.807 121.309 120.400 0.170 0.000 2.443 146 K HA 0.440 4.761 4.320 0.001 0.000 0.252 146 K C -2.036 174.608 176.600 0.074 0.000 0.933 146 K CA -0.402 55.982 56.287 0.161 0.000 0.792 146 K CB 1.604 34.136 32.500 0.055 0.000 1.185 146 K HN 0.749 nan 8.250 nan 0.000 0.425 147 W N 6.547 127.676 121.300 -0.286 0.000 2.756 147 W HA 0.349 5.009 4.660 0.000 0.000 0.333 147 W C -1.550 174.779 176.519 -0.317 0.000 1.025 147 W CA -0.699 56.315 57.345 -0.552 0.000 1.246 147 W CB 1.334 29.856 29.460 -1.564 0.000 1.358 147 W HN 0.668 nan 8.180 nan 0.000 0.444 148 R N 5.193 125.512 120.500 -0.302 0.000 2.221 148 R HA 0.518 4.859 4.340 0.001 0.000 0.327 148 R C -1.188 175.031 176.300 -0.136 0.000 1.033 148 R CA 0.062 56.071 56.100 -0.152 0.000 0.887 148 R CB 0.640 30.852 30.300 -0.147 0.000 1.057 148 R HN 0.431 nan 8.270 nan 0.000 0.455 149 C N 4.671 123.980 119.300 0.015 0.000 2.379 149 C HA 0.495 4.955 4.460 0.001 0.000 0.323 149 C C -0.399 174.590 174.990 -0.002 0.000 1.262 149 C CA -0.627 58.416 59.018 0.042 0.000 1.581 149 C CB 1.486 29.292 27.740 0.110 0.000 2.221 149 C HN 0.559 nan 8.230 nan 0.000 0.497 150 V N 5.663 125.568 119.914 -0.016 0.000 2.435 150 V HA 0.567 4.687 4.120 0.001 0.000 0.290 150 V C -0.252 175.829 176.094 -0.022 0.000 1.030 150 V CA -0.313 61.971 62.300 -0.027 0.000 0.881 150 V CB 1.407 33.206 31.823 -0.040 0.000 0.983 150 V HN 0.679 nan 8.190 nan 0.000 0.445 151 L N 4.608 125.814 121.223 -0.028 0.000 2.362 151 L HA 0.705 5.045 4.340 0.001 0.000 0.271 151 L C -0.258 176.588 176.870 -0.039 0.000 1.002 151 L CA -0.689 54.133 54.840 -0.030 0.000 0.818 151 L CB 2.162 44.201 42.059 -0.033 0.000 1.298 151 L HN 0.412 nan 8.230 nan 0.000 0.420 152 K N 2.883 123.260 120.400 -0.038 0.000 2.316 152 K HA 0.626 4.947 4.320 0.001 0.000 0.251 152 K C -1.180 175.386 176.600 -0.058 0.000 0.934 152 K CA -0.580 55.681 56.287 -0.043 0.000 0.802 152 K CB 2.310 34.794 32.500 -0.027 0.000 1.171 152 K HN 0.494 nan 8.250 nan 0.000 0.426 153 I N 1.985 122.499 120.570 -0.093 0.000 2.392 153 I HA 0.496 4.666 4.170 0.001 0.000 0.295 153 I C 0.822 176.901 176.117 -0.064 0.000 0.985 153 I CA -0.367 60.846 61.300 -0.145 0.000 1.221 153 I CB 1.838 39.580 38.000 -0.429 0.000 1.366 153 I HN 0.776 nan 8.210 nan 0.000 0.467 154 G N 3.945 112.719 108.800 -0.043 0.000 2.726 154 G HA2 0.177 4.137 3.960 0.001 0.000 0.198 154 G HA3 0.177 4.137 3.960 0.001 0.000 0.198 154 G C 0.096 174.961 174.900 -0.058 0.000 1.195 154 G CA -0.132 44.954 45.100 -0.023 0.000 0.951 154 G HN 0.403 nan 8.290 nan 0.000 0.532 155 E N 0.047 120.171 120.200 -0.127 0.000 2.076 155 E HA 0.029 4.379 4.350 0.001 0.000 0.190 155 E C 0.775 177.140 176.600 -0.392 0.000 0.979 155 E CA 1.188 57.406 56.400 -0.303 0.000 0.807 155 E CB 0.012 29.447 29.700 -0.443 0.000 0.761 155 E HN 0.626 nan 8.360 nan 0.000 0.454 156 H N -0.808 118.270 119.070 0.013 0.000 2.665 156 H HA 0.191 4.748 4.556 0.001 0.000 0.248 156 H C -0.565 174.768 175.328 0.008 0.000 1.175 156 H CA -0.141 55.914 56.048 0.012 0.000 0.952 156 H CB 0.685 30.453 29.762 0.011 0.000 1.883 156 H HN -0.039 nan 8.280 nan 0.000 0.623 157 T N -1.890 112.709 114.554 0.076 0.000 2.893 157 T HA 0.451 4.801 4.350 0.001 0.000 0.291 157 T C -3.035 171.671 174.700 0.010 0.000 1.028 157 T CA -2.490 59.633 62.100 0.039 0.000 0.995 157 T CB 2.795 71.673 68.868 0.017 0.000 1.051 157 T HN -0.189 nan 8.240 nan 0.000 0.470 158 P HA 0.319 nan 4.420 nan 0.000 0.274 158 P C -0.174 177.139 177.300 0.022 0.000 1.231 158 P CA -0.437 62.666 63.100 0.004 0.000 0.790 158 P CB 0.631 32.322 31.700 -0.015 0.000 0.951 159 S N 0.986 116.698 115.700 0.022 0.000 2.672 159 S HA 0.509 4.980 4.470 0.001 0.000 0.276 159 S C 1.347 175.954 174.600 0.011 0.000 1.207 159 S CA -0.046 58.168 58.200 0.023 0.000 1.002 159 S CB 0.993 64.206 63.200 0.021 0.000 0.998 159 S HN 0.419 nan 8.310 nan 0.000 0.542 160 A N 1.011 123.838 122.820 0.010 0.000 1.940 160 A HA -0.062 4.259 4.320 0.001 0.000 0.219 160 A C 2.022 179.608 177.584 0.003 0.000 1.176 160 A CA 1.705 53.745 52.037 0.005 0.000 0.631 160 A CB -1.085 17.919 19.000 0.006 0.000 0.814 160 A HN 0.990 nan 8.150 nan 0.000 0.446 161 L N -0.224 121.002 121.223 0.004 0.000 2.046 161 L HA -0.067 4.273 4.340 0.001 0.000 0.208 161 L C 2.593 179.466 176.870 0.004 0.000 1.077 161 L CA 2.331 57.174 54.840 0.005 0.000 0.747 161 L CB -0.950 41.112 42.059 0.006 0.000 0.896 161 L HN 0.328 nan 8.230 nan 0.000 0.432 162 A N -0.314 122.509 122.820 0.004 0.000 1.898 162 A HA -0.131 4.190 4.320 0.001 0.000 0.216 162 A C 2.255 179.837 177.584 -0.004 0.000 1.181 162 A CA 1.943 53.981 52.037 0.002 0.000 0.620 162 A CB -0.787 18.215 19.000 0.002 0.000 0.819 162 A HN 0.535 nan 8.150 nan 0.000 0.442 163 I N -0.919 119.646 120.570 -0.008 0.000 2.163 163 I HA -0.281 3.889 4.170 0.001 0.000 0.240 163 I C 2.725 178.832 176.117 -0.017 0.000 1.081 163 I CA 1.826 63.115 61.300 -0.018 0.000 1.353 163 I CB -0.396 37.591 38.000 -0.022 0.000 1.054 163 I HN 0.491 nan 8.210 nan 0.000 0.407 164 M N 1.092 120.686 119.600 -0.009 0.000 2.082 164 M HA -0.307 4.174 4.480 0.001 0.000 0.258 164 M C 2.315 178.611 176.300 -0.006 0.000 1.071 164 M CA 2.450 57.747 55.300 -0.006 0.000 1.103 164 M CB -0.241 32.360 32.600 0.001 0.000 1.307 164 M HN 0.150 nan 8.290 nan 0.000 0.409 165 E N 0.690 120.889 120.200 -0.000 0.000 2.077 165 E HA -0.200 4.150 4.350 0.001 0.000 0.193 165 E C 1.566 178.165 176.600 -0.002 0.000 0.989 165 E CA 2.125 58.527 56.400 0.004 0.000 0.800 165 E CB -0.426 29.282 29.700 0.013 0.000 0.746 165 E HN 0.605 nan 8.360 nan 0.000 0.452 166 N N 0.021 118.720 118.700 -0.001 0.000 2.142 166 N HA -0.128 4.613 4.740 0.001 0.000 0.186 166 N C 1.715 177.204 175.510 -0.035 0.000 1.023 166 N CA 1.372 54.424 53.050 0.005 0.000 0.852 166 N CB -0.279 38.214 38.487 0.009 0.000 0.998 166 N HN 0.324 nan 8.380 nan 0.000 0.424 167 A N 1.346 124.135 122.820 -0.052 0.000 1.902 167 A HA -0.181 4.139 4.320 0.001 0.000 0.217 167 A C 2.102 179.613 177.584 -0.122 0.000 1.181 167 A CA 1.696 53.680 52.037 -0.088 0.000 0.623 167 A CB -0.757 18.200 19.000 -0.070 0.000 0.818 167 A HN 0.346 nan 8.150 nan 0.000 0.443 168 N N -0.564 118.081 118.700 -0.091 0.000 2.142 168 N HA -0.114 4.626 4.740 0.001 0.000 0.186 168 N C 1.538 176.911 175.510 -0.229 0.000 1.023 168 N CA 1.482 54.457 53.050 -0.125 0.000 0.852 168 N CB -0.262 38.217 38.487 -0.015 0.000 0.998 168 N HN 0.133 nan 8.380 nan 0.000 0.424 169 V N 0.421 120.244 119.914 -0.153 0.000 2.358 169 V HA -0.117 4.004 4.120 0.001 0.000 0.246 169 V C 2.081 177.950 176.094 -0.375 0.000 1.047 169 V CA 1.316 63.498 62.300 -0.196 0.000 1.035 169 V CB -0.384 31.419 31.823 -0.034 0.000 0.658 169 V HN 0.356 nan 8.190 nan 0.000 0.452 170 L N 0.013 121.056 121.223 -0.302 0.000 2.042 170 L HA -0.166 4.175 4.340 0.001 0.000 0.210 170 L C 2.721 179.439 176.870 -0.254 0.000 1.076 170 L CA 1.810 56.470 54.840 -0.299 0.000 0.749 170 L CB -0.785 41.180 42.059 -0.158 0.000 0.893 170 L HN 0.419 nan 8.230 nan 0.000 0.432 171 A N -0.605 122.009 122.820 -0.342 0.000 1.930 171 A HA -0.163 4.157 4.320 0.001 0.000 0.217 171 A C 2.380 179.669 177.584 -0.492 0.000 1.175 171 A CA 1.146 52.923 52.037 -0.432 0.000 0.627 171 A CB -0.360 18.284 19.000 -0.594 0.000 0.815 171 A HN 0.223 nan 8.150 nan 0.000 0.443 172 R N -1.343 118.841 120.500 -0.527 0.000 2.081 172 R HA -0.149 4.192 4.340 0.001 0.000 0.235 172 R C 2.092 178.236 176.300 -0.260 0.000 1.131 172 R CA 1.795 57.695 56.100 -0.335 0.000 0.960 172 R CB -1.035 29.120 30.300 -0.241 0.000 0.856 172 R HN 0.815 nan 8.270 nan 0.000 0.436 173 Y N 0.756 120.742 120.300 -0.524 0.000 2.181 173 Y HA -0.111 4.439 4.550 0.001 0.000 0.288 173 Y C 2.110 177.838 175.900 -0.287 0.000 1.146 173 Y CA 1.299 59.075 58.100 -0.540 0.000 1.164 173 Y CB -0.433 37.361 38.460 -1.110 0.000 0.982 173 Y HN 0.016 nan 8.280 nan 0.000 0.515 174 A N -0.304 122.130 122.820 -0.644 0.000 1.902 174 A HA -0.176 4.145 4.320 0.001 0.000 0.217 174 A C 2.511 179.904 177.584 -0.319 0.000 1.181 174 A CA 1.820 53.503 52.037 -0.590 0.000 0.623 174 A CB -1.443 17.354 19.000 -0.338 0.000 0.818 174 A HN 0.545 nan 8.150 nan 0.000 0.443 175 S N -0.365 115.211 115.700 -0.206 0.000 2.359 175 S HA -0.145 4.325 4.470 0.001 0.000 0.224 175 S C 1.903 176.455 174.600 -0.080 0.000 1.035 175 S CA 1.561 59.712 58.200 -0.081 0.000 1.018 175 S CB -0.514 62.679 63.200 -0.011 0.000 0.876 175 S HN 0.492 nan 8.310 nan 0.000 0.448 176 I N 0.838 121.344 120.570 -0.106 0.000 2.163 176 I HA -0.247 3.924 4.170 0.001 0.000 0.243 176 I C 2.573 178.651 176.117 -0.065 0.000 1.085 176 I CA 1.024 62.287 61.300 -0.062 0.000 1.347 176 I CB -0.590 37.388 38.000 -0.037 0.000 1.044 176 I HN 0.424 nan 8.210 nan 0.000 0.408 177 C N 0.362 119.576 119.300 -0.144 0.000 2.413 177 C HA -0.193 4.267 4.460 0.001 0.000 0.278 177 C C 2.854 177.810 174.990 -0.057 0.000 1.224 177 C CA 0.889 59.840 59.018 -0.111 0.000 1.732 177 C CB -1.173 26.417 27.740 -0.249 0.000 2.050 177 C HN 0.516 nan 8.230 nan 0.000 0.463 178 Q N -0.080 119.678 119.800 -0.070 0.000 2.181 178 Q HA -0.228 4.112 4.340 0.001 0.000 0.205 178 Q C 2.280 178.278 176.000 -0.004 0.000 0.980 178 Q CA 1.202 56.997 55.803 -0.013 0.000 0.862 178 Q CB -0.286 28.459 28.738 0.012 0.000 0.905 178 Q HN 0.682 nan 8.270 nan 0.000 0.429 179 Q N 0.136 119.929 119.800 -0.012 0.000 2.291 179 Q HA -0.047 4.294 4.340 0.001 0.000 0.205 179 Q C 0.941 176.941 176.000 0.001 0.000 0.970 179 Q CA 0.849 56.648 55.803 -0.006 0.000 0.876 179 Q CB 0.042 28.777 28.738 -0.005 0.000 0.935 179 Q HN 0.454 nan 8.270 nan 0.000 0.455 180 N N -0.743 117.962 118.700 0.008 0.000 2.214 180 N HA 0.092 4.833 4.740 0.001 0.000 0.214 180 N C 0.390 175.918 175.510 0.030 0.000 1.132 180 N CA 0.643 53.706 53.050 0.020 0.000 0.856 180 N CB 1.287 39.793 38.487 0.031 0.000 1.020 180 N HN 0.260 nan 8.380 nan 0.000 0.509 181 G N 1.583 110.399 108.800 0.027 0.000 2.176 181 G HA2 -0.260 3.701 3.960 0.001 0.000 0.252 181 G HA3 -0.260 3.701 3.960 0.001 0.000 0.252 181 G C -0.081 174.853 174.900 0.057 0.000 1.024 181 G CA -0.118 45.005 45.100 0.039 0.000 0.755 181 G HN 0.330 nan 8.290 nan 0.000 0.507 182 I N 0.729 121.331 120.570 0.053 0.000 2.362 182 I HA 0.296 4.466 4.170 0.001 0.000 0.289 182 I C 0.660 176.812 176.117 0.060 0.000 0.994 182 I CA -1.128 60.216 61.300 0.074 0.000 1.158 182 I CB 1.973 40.020 38.000 0.078 0.000 1.315 182 I HN -0.124 nan 8.210 nan 0.000 0.451 183 V N 9.432 129.409 119.914 0.105 0.000 2.421 183 V HA 0.104 4.225 4.120 0.001 0.000 0.271 183 V C -1.874 174.273 176.094 0.089 0.000 1.031 183 V CA -1.055 61.293 62.300 0.080 0.000 1.032 183 V CB 0.074 31.939 31.823 0.069 0.000 1.009 183 V HN 0.547 nan 8.190 nan 0.000 0.477 184 P HA 0.310 nan 4.420 nan 0.000 0.287 184 P C -0.832 176.506 177.300 0.065 0.000 1.281 184 P CA -0.398 62.651 63.100 -0.085 0.000 0.781 184 P CB 1.337 32.751 31.700 -0.476 0.000 0.903 185 I N 4.535 125.254 120.570 0.247 0.000 2.312 185 I HA 0.127 4.297 4.170 0.001 0.000 0.291 185 I C 0.558 176.820 176.117 0.241 0.000 1.031 185 I CA -0.868 60.547 61.300 0.191 0.000 1.293 185 I CB 0.964 39.092 38.000 0.213 0.000 1.403 185 I HN 0.078 nan 8.210 nan 0.000 0.484 186 V N 7.234 127.214 119.914 0.111 0.000 2.439 186 V HA 0.140 4.260 4.120 0.001 0.000 0.271 186 V C 0.596 176.708 176.094 0.030 0.000 1.040 186 V CA -0.411 61.935 62.300 0.076 0.000 1.002 186 V CB 0.605 32.380 31.823 -0.080 0.000 1.000 186 V HN 0.765 nan 8.190 nan 0.000 0.477 187 Q N 7.711 127.547 119.800 0.060 0.000 2.700 187 Q HA 0.318 4.659 4.340 0.001 0.000 0.249 187 Q C -2.553 173.458 176.000 0.018 0.000 1.033 187 Q CA -1.773 54.049 55.803 0.031 0.000 0.804 187 Q CB 1.809 30.576 28.738 0.048 0.000 1.164 187 Q HN 0.545 nan 8.270 nan 0.000 0.500 188 P HA 0.114 nan 4.420 nan 0.000 0.251 188 P C -0.893 176.398 177.300 -0.016 0.000 1.718 188 P CA -0.069 63.018 63.100 -0.022 0.000 1.119 188 P CB 0.322 31.989 31.700 -0.055 0.000 1.762 189 E N 4.203 124.398 120.200 -0.008 0.000 2.003 189 E HA 0.182 4.532 4.350 0.001 0.000 0.279 189 E C -0.299 176.290 176.600 -0.019 0.000 1.132 189 E CA -0.533 55.862 56.400 -0.009 0.000 0.888 189 E CB 0.083 29.778 29.700 -0.009 0.000 1.056 189 E HN 0.419 nan 8.360 nan 0.000 0.399 190 I N 6.433 126.993 120.570 -0.016 0.000 2.337 190 I HA 0.083 4.254 4.170 0.001 0.000 0.291 190 I C 0.337 176.437 176.117 -0.028 0.000 1.046 190 I CA -0.442 60.841 61.300 -0.029 0.000 1.324 190 I CB 0.500 38.481 38.000 -0.031 0.000 1.409 190 I HN 0.421 nan 8.210 nan 0.000 0.494 191 L N 8.721 129.917 121.223 -0.044 0.000 2.456 191 L HA 0.112 4.452 4.340 0.001 0.000 0.272 191 L C -1.396 175.448 176.870 -0.043 0.000 1.189 191 L CA -1.184 53.618 54.840 -0.064 0.000 0.846 191 L CB 0.153 42.169 42.059 -0.073 0.000 1.111 191 L HN 0.432 nan 8.230 nan 0.000 0.475 192 P HA 0.052 nan 4.420 nan 0.000 0.249 192 P C -0.442 176.732 177.300 -0.210 0.000 1.229 192 P CA 0.043 63.031 63.100 -0.187 0.000 0.788 192 P CB 0.148 31.532 31.700 -0.527 0.000 1.072 193 D N 0.361 120.665 120.400 -0.159 0.000 2.472 193 D HA 0.391 5.031 4.640 0.001 0.000 0.237 193 D C 1.210 177.551 176.300 0.069 0.000 1.141 193 D CA 1.620 55.580 54.000 -0.068 0.000 0.875 193 D CB 0.018 40.788 40.800 -0.049 0.000 1.192 193 D HN 0.160 nan 8.370 nan 0.000 0.450 194 G N 1.677 110.508 108.800 0.051 0.000 2.497 194 G HA2 0.017 3.978 3.960 0.001 0.000 0.686 194 G HA3 0.017 3.978 3.960 0.001 0.000 0.686 194 G C -0.607 174.280 174.900 -0.022 0.000 1.288 194 G CA -0.295 44.860 45.100 0.091 0.000 0.899 194 G HN 0.569 nan 8.290 nan 0.000 0.608 195 D N -0.972 119.432 120.400 0.007 0.000 2.463 195 D HA 0.138 4.778 4.640 0.001 0.000 0.224 195 D C 1.030 177.304 176.300 -0.043 0.000 1.174 195 D CA 0.129 54.102 54.000 -0.045 0.000 0.829 195 D CB -0.552 40.252 40.800 0.006 0.000 0.993 195 D HN 0.884 nan 8.370 nan 0.000 0.497 196 H N 0.007 119.098 119.070 0.035 0.000 2.771 196 H HA 0.288 4.844 4.556 0.001 0.000 0.364 196 H C -0.111 175.247 175.328 0.049 0.000 1.133 196 H CA -0.198 55.870 56.048 0.033 0.000 1.423 196 H CB 0.707 30.481 29.762 0.021 0.000 1.425 196 H HN 0.103 nan 8.280 nan 0.000 0.606 197 D N 1.285 121.776 120.400 0.152 0.000 2.506 197 D HA 0.013 4.653 4.640 0.001 0.000 0.272 197 D C 1.385 177.720 176.300 0.058 0.000 1.214 197 D CA -0.879 53.191 54.000 0.115 0.000 1.067 197 D CB 0.813 41.721 40.800 0.181 0.000 1.117 197 D HN 0.425 nan 8.370 nan 0.000 0.578 198 L N -0.056 121.068 121.223 -0.166 0.000 1.989 198 L HA -0.146 4.195 4.340 0.001 0.000 0.211 198 L C 2.115 178.947 176.870 -0.063 0.000 1.071 198 L CA 2.005 56.666 54.840 -0.298 0.000 0.749 198 L CB -0.701 40.887 42.059 -0.786 0.000 0.890 198 L HN 0.441 nan 8.230 nan 0.000 0.431 199 K N -0.980 119.421 120.400 0.002 0.000 2.044 199 K HA -0.267 4.053 4.320 0.001 0.000 0.210 199 K C 2.302 178.954 176.600 0.087 0.000 1.049 199 K CA 2.011 58.328 56.287 0.051 0.000 0.927 199 K CB -0.358 32.174 32.500 0.053 0.000 0.713 199 K HN 0.287 nan 8.250 nan 0.000 0.443 200 R N 0.738 121.294 120.500 0.092 0.000 2.081 200 R HA -0.153 4.187 4.340 0.001 0.000 0.235 200 R C 2.489 178.848 176.300 0.098 0.000 1.131 200 R CA 1.683 57.847 56.100 0.108 0.000 0.960 200 R CB -0.580 29.778 30.300 0.097 0.000 0.856 200 R HN 0.351 nan 8.270 nan 0.000 0.436 201 C N 0.747 120.105 119.300 0.097 0.000 2.429 201 C HA -0.093 4.367 4.460 0.001 0.000 0.277 201 C C 2.795 177.811 174.990 0.044 0.000 1.262 201 C CA 1.354 60.400 59.018 0.047 0.000 1.733 201 C CB -0.812 27.010 27.740 0.136 0.000 2.010 201 C HN 0.643 nan 8.230 nan 0.000 0.483 202 Q N -1.497 118.341 119.800 0.064 0.000 2.079 202 Q HA -0.229 4.111 4.340 0.001 0.000 0.200 202 Q C 2.113 178.164 176.000 0.085 0.000 0.974 202 Q CA 1.967 57.809 55.803 0.065 0.000 0.840 202 Q CB -0.526 28.251 28.738 0.065 0.000 0.898 202 Q HN 0.850 nan 8.270 nan 0.000 0.430 203 Y N 0.371 120.672 120.300 0.002 0.000 2.181 203 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 203 Y C 1.966 177.862 175.900 -0.006 0.000 1.146 203 Y CA 1.578 59.679 58.100 0.003 0.000 1.164 203 Y CB -0.252 38.211 38.460 0.004 0.000 0.982 203 Y HN -0.049 nan 8.280 nan 0.000 0.515 204 V N -0.554 119.359 119.914 -0.002 0.000 2.358 204 V HA -0.309 3.811 4.120 0.001 0.000 0.246 204 V C 2.270 178.292 176.094 -0.120 0.000 1.047 204 V CA 2.391 64.635 62.300 -0.095 0.000 1.035 204 V CB -1.110 30.683 31.823 -0.051 0.000 0.658 204 V HN 0.465 nan 8.190 nan 0.000 0.452 205 T N -0.306 114.207 114.554 -0.068 0.000 2.684 205 T HA -0.237 4.114 4.350 0.001 0.000 0.267 205 T C 1.803 176.463 174.700 -0.067 0.000 1.036 205 T CA 1.856 63.927 62.100 -0.048 0.000 1.148 205 T CB -0.278 68.586 68.868 -0.007 0.000 0.863 205 T HN 0.593 nan 8.240 nan 0.000 0.436 206 E N 0.606 120.753 120.200 -0.089 0.000 2.058 206 E HA -0.157 4.194 4.350 0.001 0.000 0.194 206 E C 2.453 178.977 176.600 -0.127 0.000 0.997 206 E CA 0.867 57.212 56.400 -0.092 0.000 0.801 206 E CB -0.009 29.634 29.700 -0.096 0.000 0.746 206 E HN 0.248 nan 8.360 nan 0.000 0.450 207 K N 0.478 120.740 120.400 -0.229 0.000 2.057 207 K HA -0.089 4.231 4.320 0.001 0.000 0.206 207 K C 2.255 178.789 176.600 -0.111 0.000 1.050 207 K CA 0.706 56.869 56.287 -0.207 0.000 0.935 207 K CB -0.650 31.660 32.500 -0.316 0.000 0.715 207 K HN 0.066 nan 8.250 nan 0.000 0.439 208 V N 2.052 121.907 119.914 -0.098 0.000 2.295 208 V HA -0.200 3.920 4.120 0.001 0.000 0.246 208 V C 2.490 178.558 176.094 -0.044 0.000 1.049 208 V CA 1.426 63.687 62.300 -0.065 0.000 1.024 208 V CB -0.463 31.324 31.823 -0.060 0.000 0.648 208 V HN 0.192 nan 8.190 nan 0.000 0.447 209 L N -0.027 121.183 121.223 -0.023 0.000 2.131 209 L HA -0.172 4.168 4.340 0.001 0.000 0.210 209 L C 2.689 179.628 176.870 0.114 0.000 1.092 209 L CA 1.493 56.359 54.840 0.042 0.000 0.759 209 L CB -0.769 41.331 42.059 0.067 0.000 0.903 209 L HN 0.394 nan 8.230 nan 0.000 0.435 210 A N -0.009 122.842 122.820 0.052 0.000 1.898 210 A HA -0.114 4.206 4.320 0.001 0.000 0.216 210 A C 2.533 180.146 177.584 0.049 0.000 1.181 210 A CA 1.567 53.641 52.037 0.061 0.000 0.620 210 A CB -0.545 18.460 19.000 0.008 0.000 0.819 210 A HN 0.391 nan 8.150 nan 0.000 0.442 211 A N -0.476 122.346 122.820 0.003 0.000 1.898 211 A HA 0.038 4.358 4.320 0.001 0.000 0.216 211 A C 2.218 179.781 177.584 -0.035 0.000 1.181 211 A CA 1.694 53.723 52.037 -0.013 0.000 0.620 211 A CB -0.908 18.075 19.000 -0.029 0.000 0.819 211 A HN 0.366 nan 8.150 nan 0.000 0.442 212 V N -1.441 118.428 119.914 -0.075 0.000 2.255 212 V HA -0.308 3.813 4.120 0.001 0.000 0.247 212 V C 2.355 178.294 176.094 -0.258 0.000 1.051 212 V CA 2.098 64.281 62.300 -0.195 0.000 1.018 212 V CB -1.165 30.479 31.823 -0.298 0.000 0.641 212 V HN 0.672 nan 8.190 nan 0.000 0.445 213 Y N 0.162 120.437 120.300 -0.042 0.000 2.352 213 Y HA -0.186 4.365 4.550 0.001 0.000 0.292 213 Y C 2.479 178.366 175.900 -0.021 0.000 1.136 213 Y CA 1.669 59.748 58.100 -0.034 0.000 1.227 213 Y CB -0.193 38.246 38.460 -0.034 0.000 0.991 213 Y HN 0.151 nan 8.280 nan 0.000 0.545 214 K N 0.859 121.311 120.400 0.087 0.000 2.057 214 K HA -0.069 4.252 4.320 0.001 0.000 0.206 214 K C 2.111 178.727 176.600 0.027 0.000 1.050 214 K CA 1.349 57.667 56.287 0.052 0.000 0.935 214 K CB -0.608 31.912 32.500 0.033 0.000 0.715 214 K HN 0.159 nan 8.250 nan 0.000 0.439 215 A N 0.787 123.610 122.820 0.005 0.000 1.902 215 A HA -0.076 4.244 4.320 0.001 0.000 0.217 215 A C 2.242 179.851 177.584 0.041 0.000 1.181 215 A CA 1.527 53.582 52.037 0.029 0.000 0.623 215 A CB -0.687 18.290 19.000 -0.039 0.000 0.818 215 A HN 0.310 nan 8.150 nan 0.000 0.443 216 L N -0.639 120.561 121.223 -0.038 0.000 2.046 216 L HA -0.176 4.165 4.340 0.001 0.000 0.208 216 L C 2.945 179.830 176.870 0.025 0.000 1.077 216 L CA 1.563 56.385 54.840 -0.030 0.000 0.747 216 L CB -0.537 41.479 42.059 -0.071 0.000 0.896 216 L HN 0.535 nan 8.230 nan 0.000 0.432 217 S N -0.131 115.590 115.700 0.035 0.000 2.348 217 S HA -0.213 4.257 4.470 0.001 0.000 0.221 217 S C 1.666 176.208 174.600 -0.096 0.000 1.033 217 S CA 1.683 59.892 58.200 0.015 0.000 1.010 217 S CB -0.236 62.986 63.200 0.036 0.000 0.891 217 S HN 0.398 nan 8.310 nan 0.000 0.442 218 D N 0.611 120.953 120.400 -0.096 0.000 2.133 218 D HA -0.116 4.524 4.640 0.001 0.000 0.195 218 D C 1.467 177.463 176.300 -0.506 0.000 0.997 218 D CA 1.226 55.085 54.000 -0.235 0.000 0.840 218 D CB -0.626 40.098 40.800 -0.126 0.000 0.947 218 D HN 0.631 nan 8.370 nan 0.000 0.452 219 H N -0.548 118.337 119.070 -0.309 0.000 2.543 219 H HA 0.038 4.594 4.556 0.001 0.000 0.269 219 H C -0.158 175.058 175.328 -0.188 0.000 1.005 219 H CA 0.213 56.111 56.048 -0.251 0.000 1.146 219 H CB -0.066 29.627 29.762 -0.116 0.000 1.353 219 H HN 0.396 nan 8.280 nan 0.000 0.595 220 H N -0.657 118.467 119.070 0.091 0.000 2.819 220 H HA -0.122 4.434 4.556 0.001 0.000 0.323 220 H C -0.258 175.123 175.328 0.088 0.000 1.243 220 H CA -0.033 56.060 56.048 0.075 0.000 1.163 220 H CB -1.626 28.169 29.762 0.054 0.000 1.493 220 H HN 0.211 nan 8.280 nan 0.000 0.434 221 I N 0.762 121.415 120.570 0.138 0.000 2.472 221 I HA 0.019 4.189 4.170 0.001 0.000 0.290 221 I C 0.881 177.105 176.117 0.179 0.000 1.016 221 I CA -0.520 60.851 61.300 0.120 0.000 1.348 221 I CB 0.128 38.151 38.000 0.039 0.000 1.417 221 I HN 0.252 nan 8.210 nan 0.000 0.521 222 Y N 6.312 126.631 120.300 0.033 0.000 2.627 222 Y HA 0.236 4.786 4.550 0.001 0.000 0.347 222 Y C 0.985 176.904 175.900 0.033 0.000 1.099 222 Y CA -0.221 57.901 58.100 0.036 0.000 1.408 222 Y CB 0.261 38.737 38.460 0.027 0.000 1.247 222 Y HN 0.511 nan 8.280 nan 0.000 0.506 223 L N 2.635 123.789 121.223 -0.115 0.000 2.051 223 L HA -0.292 4.049 4.340 0.001 0.000 0.214 223 L C 1.665 178.362 176.870 -0.288 0.000 1.076 223 L CA 1.822 56.584 54.840 -0.131 0.000 0.758 223 L CB -0.180 41.859 42.059 -0.034 0.000 0.890 223 L HN 0.501 nan 8.230 nan 0.000 0.433 224 E N -0.099 119.733 120.200 -0.614 0.000 2.265 224 E HA -0.115 4.235 4.350 0.001 0.000 0.196 224 E C 1.762 178.120 176.600 -0.403 0.000 0.996 224 E CA 1.000 57.076 56.400 -0.541 0.000 0.832 224 E CB -0.202 29.111 29.700 -0.645 0.000 0.756 224 E HN 0.463 nan 8.360 nan 0.000 0.491 225 G N 0.461 109.022 108.800 -0.398 0.000 3.523 225 G HA2 0.104 4.064 3.960 0.001 0.000 0.270 225 G HA3 0.104 4.064 3.960 0.001 0.000 0.270 225 G C 0.065 174.938 174.900 -0.045 0.000 1.134 225 G CA 0.298 45.375 45.100 -0.038 0.000 0.825 225 G HN 0.233 nan 8.290 nan 0.000 0.534 226 T N -2.278 112.213 114.554 -0.104 0.000 2.865 226 T HA 0.779 5.129 4.350 0.001 0.000 0.294 226 T C -0.793 173.847 174.700 -0.100 0.000 1.119 226 T CA -0.817 61.237 62.100 -0.077 0.000 1.007 226 T CB 2.298 71.130 68.868 -0.059 0.000 1.225 226 T HN -0.057 nan 8.240 nan 0.000 0.515 227 L N 0.429 121.603 121.223 -0.082 0.000 2.327 227 L HA 0.760 5.100 4.340 0.001 0.000 0.258 227 L C -1.474 175.343 176.870 -0.089 0.000 1.024 227 L CA -1.381 53.392 54.840 -0.112 0.000 0.825 227 L CB 2.256 44.230 42.059 -0.142 0.000 1.386 227 L HN 0.629 nan 8.230 nan 0.000 0.417 228 L N 1.813 122.952 121.223 -0.139 0.000 2.341 228 L HA 0.441 4.781 4.340 0.001 0.000 0.278 228 L C -0.554 176.201 176.870 -0.192 0.000 1.005 228 L CA -0.151 54.601 54.840 -0.146 0.000 0.818 228 L CB 1.415 43.373 42.059 -0.168 0.000 1.259 228 L HN 0.506 nan 8.230 nan 0.000 0.418 229 K N 7.031 127.357 120.400 -0.123 0.000 2.533 229 K HA 0.508 4.829 4.320 0.001 0.000 0.207 229 K C -2.695 173.855 176.600 -0.084 0.000 1.052 229 K CA -1.553 54.672 56.287 -0.103 0.000 1.030 229 K CB 0.708 33.200 32.500 -0.014 0.000 1.522 229 K HN 0.409 nan 8.250 nan 0.000 0.543 230 P HA 0.173 nan 4.420 nan 0.000 0.285 230 P C -1.166 176.179 177.300 0.074 0.000 1.280 230 P CA -0.696 62.367 63.100 -0.062 0.000 0.862 230 P CB 1.001 32.629 31.700 -0.119 0.000 1.153 231 N N 1.453 120.218 118.700 0.108 0.000 2.467 231 N HA 0.161 4.902 4.740 0.001 0.000 0.262 231 N C 0.180 175.841 175.510 0.252 0.000 1.234 231 N CA -0.247 52.902 53.050 0.166 0.000 0.952 231 N CB 0.450 38.993 38.487 0.093 0.000 1.158 231 N HN 0.404 nan 8.380 nan 0.000 0.463 232 M N 0.495 120.245 119.600 0.251 0.000 2.227 232 M HA 0.154 4.634 4.480 0.001 0.000 0.316 232 M C -0.104 176.265 176.300 0.115 0.000 1.144 232 M CA -0.805 54.606 55.300 0.186 0.000 1.121 232 M CB 1.178 33.813 32.600 0.058 0.000 1.440 232 M HN 0.213 nan 8.290 nan 0.000 0.473 233 V N 1.960 121.921 119.914 0.079 0.000 2.405 233 V HA 0.278 4.398 4.120 0.001 0.000 0.264 233 V C 0.263 176.362 176.094 0.009 0.000 1.048 233 V CA -0.091 62.237 62.300 0.047 0.000 0.966 233 V CB -0.079 31.765 31.823 0.034 0.000 1.015 233 V HN 0.986 nan 8.190 nan 0.000 0.477 234 T N 4.423 118.989 114.554 0.021 0.000 2.883 234 T HA 0.653 5.004 4.350 0.001 0.000 0.301 234 T C -2.992 171.699 174.700 -0.016 0.000 1.158 234 T CA -1.997 60.094 62.100 -0.015 0.000 1.007 234 T CB 2.788 71.689 68.868 0.056 0.000 1.186 234 T HN 0.339 nan 8.240 nan 0.000 0.499 235 P HA 0.353 nan 4.420 nan 0.000 0.275 235 P C 0.554 177.734 177.300 -0.201 0.000 1.266 235 P CA -0.134 62.889 63.100 -0.127 0.000 0.793 235 P CB 0.128 31.799 31.700 -0.048 0.000 1.074 236 G N -0.722 107.704 108.800 -0.624 0.000 2.569 236 G HA2 0.004 3.964 3.960 0.001 0.000 0.249 236 G HA3 0.004 3.964 3.960 0.001 0.000 0.249 236 G C 0.629 175.501 174.900 -0.046 0.000 1.216 236 G CA -0.059 44.714 45.100 -0.546 0.000 0.845 236 G HN 0.512 nan 8.290 nan 0.000 0.568 237 H N 0.796 119.807 119.070 -0.098 0.000 2.543 237 H HA 0.025 4.582 4.556 0.001 0.000 0.286 237 H C 2.299 177.611 175.328 -0.025 0.000 1.037 237 H CA 0.989 57.020 56.048 -0.028 0.000 1.250 237 H CB 0.135 29.904 29.762 0.012 0.000 1.373 237 H HN 0.474 nan 8.280 nan 0.000 0.580 238 A N -0.747 122.115 122.820 0.069 0.000 2.348 238 A HA 0.123 4.444 4.320 0.001 0.000 0.224 238 A C 1.007 178.596 177.584 0.008 0.000 1.227 238 A CA -0.249 51.809 52.037 0.035 0.000 0.885 238 A CB -0.312 18.706 19.000 0.032 0.000 0.933 238 A HN 0.374 nan 8.150 nan 0.000 0.506 239 C N 0.963 120.257 119.300 -0.009 0.000 2.689 239 C HA 0.395 4.855 4.460 0.001 0.000 0.409 239 C C 2.126 177.128 174.990 0.021 0.000 1.293 239 C CA 0.958 59.979 59.018 0.006 0.000 2.136 239 C CB 0.400 28.151 27.740 0.018 0.000 2.719 239 C HN 0.639 nan 8.230 nan 0.000 0.644 240 T N 0.783 115.347 114.554 0.017 0.000 2.990 240 T HA 0.105 4.455 4.350 0.001 0.000 0.250 240 T C 0.445 175.126 174.700 -0.031 0.000 1.041 240 T CA 0.054 62.151 62.100 -0.005 0.000 1.010 240 T CB -0.162 68.701 68.868 -0.010 0.000 1.003 240 T HN 0.775 nan 8.240 nan 0.000 0.499 241 Q N 1.919 121.699 119.800 -0.033 0.000 2.392 241 Q HA 0.343 4.684 4.340 0.001 0.000 0.262 241 Q C -0.542 175.312 176.000 -0.243 0.000 1.003 241 Q CA 0.019 55.725 55.803 -0.162 0.000 0.888 241 Q CB 0.682 29.300 28.738 -0.199 0.000 1.260 241 Q HN 0.126 nan 8.270 nan 0.000 0.435 242 K N 2.574 122.767 120.400 -0.346 0.000 2.183 242 K HA 0.348 4.669 4.320 0.001 0.000 0.274 242 K C -1.682 174.629 176.600 -0.482 0.000 1.009 242 K CA -0.079 56.041 56.287 -0.277 0.000 0.888 242 K CB 0.621 33.016 32.500 -0.175 0.000 1.078 242 K HN 0.555 nan 8.250 nan 0.000 0.459 243 Y N 0.587 120.848 120.300 -0.066 0.000 2.485 243 Y HA 0.353 4.904 4.550 0.001 0.000 0.345 243 Y C 0.339 176.157 175.900 -0.136 0.000 0.998 243 Y CA -0.774 57.284 58.100 -0.071 0.000 1.059 243 Y CB 2.100 40.533 38.460 -0.045 0.000 1.234 243 Y HN 0.648 nan 8.280 nan 0.000 0.461 244 S N 0.329 116.050 115.700 0.035 0.000 2.654 244 S HA 0.258 4.728 4.470 0.001 0.000 0.283 244 S C 0.467 175.014 174.600 -0.089 0.000 1.180 244 S CA -0.712 57.428 58.200 -0.100 0.000 1.021 244 S CB 0.744 63.931 63.200 -0.021 0.000 1.018 244 S HN 0.771 nan 8.310 nan 0.000 0.532 245 H N 0.997 120.104 119.070 0.063 0.000 2.489 245 H HA -0.046 4.510 4.556 0.001 0.000 0.293 245 H C 1.385 176.739 175.328 0.043 0.000 1.066 245 H CA 1.791 57.867 56.048 0.047 0.000 1.305 245 H CB -0.142 29.643 29.762 0.038 0.000 1.386 245 H HN 0.714 nan 8.280 nan 0.000 0.551 246 E N 1.027 121.309 120.200 0.136 0.000 2.072 246 E HA -0.099 4.251 4.350 0.001 0.000 0.190 246 E C 2.224 178.873 176.600 0.082 0.000 0.982 246 E CA 0.781 57.240 56.400 0.097 0.000 0.803 246 E CB -0.034 29.714 29.700 0.079 0.000 0.755 246 E HN 0.572 nan 8.360 nan 0.000 0.453 247 E N 0.337 120.588 120.200 0.086 0.000 2.072 247 E HA -0.134 4.216 4.350 0.001 0.000 0.191 247 E C 2.092 178.725 176.600 0.054 0.000 0.985 247 E CA 0.836 57.291 56.400 0.092 0.000 0.801 247 E CB -0.135 29.668 29.700 0.171 0.000 0.750 247 E HN 0.254 nan 8.360 nan 0.000 0.452 248 I N 1.226 121.826 120.570 0.049 0.000 2.142 248 I HA -0.293 3.877 4.170 0.001 0.000 0.240 248 I C 2.611 178.744 176.117 0.026 0.000 1.078 248 I CA 1.078 62.391 61.300 0.021 0.000 1.343 248 I CB -0.452 37.578 38.000 0.050 0.000 1.046 248 I HN 0.099 nan 8.210 nan 0.000 0.405 249 A N 0.373 123.220 122.820 0.044 0.000 1.877 249 A HA -0.276 4.045 4.320 0.001 0.000 0.216 249 A C 2.285 179.898 177.584 0.049 0.000 1.186 249 A CA 2.004 54.059 52.037 0.031 0.000 0.620 249 A CB -0.618 18.409 19.000 0.045 0.000 0.822 249 A HN 0.376 nan 8.150 nan 0.000 0.443 250 M N 0.241 119.874 119.600 0.056 0.000 2.086 250 M HA -0.056 4.424 4.480 0.001 0.000 0.261 250 M C 2.196 178.533 176.300 0.062 0.000 1.067 250 M CA 1.808 57.145 55.300 0.062 0.000 1.116 250 M CB -0.747 31.889 32.600 0.060 0.000 1.348 250 M HN 0.387 nan 8.290 nan 0.000 0.407 251 A N -1.306 121.542 122.820 0.046 0.000 1.877 251 A HA -0.165 4.155 4.320 0.001 0.000 0.216 251 A C 2.207 179.826 177.584 0.058 0.000 1.186 251 A CA 2.382 54.444 52.037 0.041 0.000 0.620 251 A CB -1.435 17.567 19.000 0.004 0.000 0.822 251 A HN 0.571 nan 8.150 nan 0.000 0.443 252 T N -0.219 114.370 114.554 0.059 0.000 2.622 252 T HA -0.142 4.208 4.350 0.001 0.000 0.266 252 T C 1.915 176.694 174.700 0.132 0.000 1.047 252 T CA 1.793 63.948 62.100 0.091 0.000 1.159 252 T CB -0.588 68.312 68.868 0.054 0.000 0.863 252 T HN 0.151 nan 8.240 nan 0.000 0.422 253 V N 1.637 121.634 119.914 0.138 0.000 2.287 253 V HA -0.214 3.907 4.120 0.001 0.000 0.248 253 V C 2.798 179.004 176.094 0.187 0.000 1.053 253 V CA 2.161 64.579 62.300 0.196 0.000 1.027 253 V CB -1.326 30.603 31.823 0.177 0.000 0.646 253 V HN 0.561 nan 8.190 nan 0.000 0.447 254 T N 0.574 115.207 114.554 0.131 0.000 2.652 254 T HA -0.237 4.113 4.350 0.001 0.000 0.267 254 T C 2.089 176.854 174.700 0.109 0.000 1.039 254 T CA 1.881 64.049 62.100 0.113 0.000 1.153 254 T CB -0.559 68.359 68.868 0.085 0.000 0.863 254 T HN 0.591 nan 8.240 nan 0.000 0.428 255 A N 1.222 124.095 122.820 0.089 0.000 1.883 255 A HA -0.045 4.276 4.320 0.001 0.000 0.217 255 A C 2.358 179.973 177.584 0.052 0.000 1.186 255 A CA 1.397 53.471 52.037 0.063 0.000 0.624 255 A CB -0.934 18.096 19.000 0.050 0.000 0.822 255 A HN 0.490 nan 8.150 nan 0.000 0.444 256 L N -1.372 119.883 121.223 0.053 0.000 2.017 256 L HA -0.195 4.146 4.340 0.001 0.000 0.208 256 L C 2.844 179.790 176.870 0.127 0.000 1.073 256 L CA 1.638 56.446 54.840 -0.054 0.000 0.745 256 L CB -0.529 41.395 42.059 -0.225 0.000 0.894 256 L HN 0.336 nan 8.230 nan 0.000 0.432 257 R N -0.067 120.636 120.500 0.340 0.000 2.127 257 R HA -0.151 4.190 4.340 0.001 0.000 0.238 257 R C 2.332 178.749 176.300 0.195 0.000 1.134 257 R CA 1.288 57.615 56.100 0.378 0.000 0.975 257 R CB -0.206 30.239 30.300 0.242 0.000 0.865 257 R HN 0.349 nan 8.270 nan 0.000 0.447 258 R N -0.787 119.785 120.500 0.120 0.000 2.236 258 R HA -0.014 4.327 4.340 0.001 0.000 0.208 258 R C 1.605 177.927 176.300 0.038 0.000 1.036 258 R CA 1.558 57.699 56.100 0.068 0.000 1.001 258 R CB 0.286 30.618 30.300 0.053 0.000 0.896 258 R HN 0.363 nan 8.270 nan 0.000 0.464 259 T N -4.081 110.486 114.554 0.021 0.000 3.057 259 T HA 0.163 4.513 4.350 0.001 0.000 0.254 259 T C 0.589 175.179 174.700 -0.183 0.000 0.965 259 T CA -0.333 61.748 62.100 -0.032 0.000 0.978 259 T CB 0.177 69.048 68.868 0.005 0.000 1.169 259 T HN -0.177 nan 8.240 nan 0.000 0.489 260 V N 4.705 124.482 119.914 -0.228 0.000 2.387 260 V HA 0.346 4.467 4.120 0.001 0.000 0.260 260 V C -2.496 173.526 176.094 -0.120 0.000 1.054 260 V CA -1.892 60.109 62.300 -0.499 0.000 0.967 260 V CB 0.297 31.723 31.823 -0.661 0.000 1.036 260 V HN 0.267 nan 8.190 nan 0.000 0.481 261 P HA 0.135 nan 4.420 nan 0.000 0.266 261 P C -1.993 175.402 177.300 0.158 0.000 1.195 261 P CA -1.077 61.989 63.100 -0.056 0.000 0.768 261 P CB 0.176 31.786 31.700 -0.150 0.000 0.838 262 P HA -0.223 nan 4.420 nan 0.000 0.218 262 P C 1.120 178.456 177.300 0.059 0.000 1.146 262 P CA 1.661 64.762 63.100 0.001 0.000 0.813 262 P CB -0.284 31.349 31.700 -0.113 0.000 0.778 263 A N -0.871 121.969 122.820 0.032 0.000 2.070 263 A HA -0.066 4.255 4.320 0.001 0.000 0.220 263 A C 1.046 178.627 177.584 -0.005 0.000 1.159 263 A CA 0.705 52.741 52.037 -0.002 0.000 0.656 263 A CB -1.203 17.778 19.000 -0.032 0.000 0.800 263 A HN 0.051 nan 8.150 nan 0.000 0.453 264 V N 1.529 121.478 119.914 0.058 0.000 2.446 264 V HA 0.008 4.129 4.120 0.001 0.000 0.276 264 V C 1.635 177.753 176.094 0.039 0.000 1.030 264 V CA 0.724 63.037 62.300 0.021 0.000 1.033 264 V CB 0.245 32.061 31.823 -0.012 0.000 0.993 264 V HN 0.570 nan 8.190 nan 0.000 0.477 265 T N 3.863 118.355 114.554 -0.102 0.000 2.665 265 T HA -0.022 4.329 4.350 0.001 0.000 0.268 265 T C 0.837 175.468 174.700 -0.114 0.000 1.035 265 T CA 1.660 63.637 62.100 -0.206 0.000 1.151 265 T CB -0.071 68.512 68.868 -0.474 0.000 0.862 265 T HN 0.949 nan 8.240 nan 0.000 0.438 266 G N -0.884 107.846 108.800 -0.117 0.000 2.660 266 G HA2 0.532 4.492 3.960 0.001 0.000 0.290 266 G HA3 0.532 4.492 3.960 0.001 0.000 0.290 266 G C -2.105 172.682 174.900 -0.188 0.000 1.432 266 G CA -0.650 44.388 45.100 -0.104 0.000 0.807 266 G HN 0.119 nan 8.290 nan 0.000 0.485 267 V N 0.997 120.772 119.914 -0.231 0.000 2.482 267 V HA 0.574 4.694 4.120 0.001 0.000 0.295 267 V C -0.088 175.739 176.094 -0.445 0.000 1.026 267 V CA -0.582 61.465 62.300 -0.421 0.000 0.856 267 V CB 1.535 33.001 31.823 -0.595 0.000 1.001 267 V HN 1.087 nan 8.190 nan 0.000 0.424 268 T N 1.658 115.974 114.554 -0.396 0.000 2.929 268 T HA 0.634 4.984 4.350 0.001 0.000 0.331 268 T C -0.425 174.154 174.700 -0.201 0.000 1.120 268 T CA -0.356 61.580 62.100 -0.274 0.000 0.973 268 T CB -0.182 68.559 68.868 -0.211 0.000 1.036 268 T HN 0.150 nan 8.240 nan 0.000 0.502 269 F N 3.115 123.070 119.950 0.009 0.000 2.506 269 F HA 0.406 4.933 4.527 0.001 0.000 0.351 269 F C 0.745 176.695 175.800 0.250 0.000 1.136 269 F CA -1.153 56.920 58.000 0.121 0.000 1.298 269 F CB 0.372 39.478 39.000 0.176 0.000 1.145 269 F HN 0.549 nan 8.300 nan 0.000 0.593 270 L N -0.603 120.881 121.223 0.435 0.000 2.352 270 L HA 0.587 4.928 4.340 0.001 0.000 0.269 270 L C 0.808 177.903 176.870 0.375 0.000 1.034 270 L CA -0.484 54.596 54.840 0.401 0.000 0.806 270 L CB 0.670 42.861 42.059 0.221 0.000 1.244 270 L HN 0.543 nan 8.230 nan 0.000 0.447 271 S N 1.418 117.254 115.700 0.226 0.000 2.377 271 S HA -0.050 4.421 4.470 0.001 0.000 0.224 271 S C 1.382 176.003 174.600 0.034 0.000 1.042 271 S CA 1.825 59.986 58.200 -0.066 0.000 1.086 271 S CB -1.127 62.034 63.200 -0.065 0.000 0.995 271 S HN 1.608 nan 8.310 nan 0.000 0.428 272 G N 0.181 109.031 108.800 0.084 0.000 2.225 272 G HA2 0.068 4.029 3.960 0.001 0.000 0.264 272 G HA3 0.068 4.029 3.960 0.001 0.000 0.264 272 G C 0.999 175.996 174.900 0.161 0.000 1.060 272 G CA 0.623 45.781 45.100 0.095 0.000 0.833 272 G HN 1.506 nan 8.290 nan 0.000 0.498 273 G N -1.604 107.299 108.800 0.172 0.000 2.245 273 G HA2 -0.315 3.645 3.960 0.001 0.000 0.264 273 G HA3 -0.315 3.645 3.960 0.001 0.000 0.264 273 G C 0.621 175.634 174.900 0.188 0.000 0.985 273 G CA 1.292 46.577 45.100 0.308 0.000 0.625 273 G HN 1.345 nan 8.290 nan 0.000 0.536 274 Q N 1.202 121.060 119.800 0.098 0.000 2.428 274 Q HA 0.431 4.772 4.340 0.001 0.000 0.276 274 Q C 1.144 177.131 176.000 -0.022 0.000 1.059 274 Q CA 0.471 56.285 55.803 0.019 0.000 0.923 274 Q CB 0.581 29.312 28.738 -0.011 0.000 1.283 274 Q HN 0.753 nan 8.270 nan 0.000 0.447 275 S N 0.724 116.408 115.700 -0.028 0.000 2.600 275 S HA 0.026 4.497 4.470 0.001 0.000 0.265 275 S C 0.694 175.251 174.600 -0.073 0.000 1.325 275 S CA -0.566 57.612 58.200 -0.038 0.000 1.002 275 S CB 0.926 64.112 63.200 -0.024 0.000 0.921 275 S HN 0.677 nan 8.310 nan 0.000 0.554 276 E N 0.629 120.788 120.200 -0.069 0.000 2.065 276 E HA -0.259 4.092 4.350 0.001 0.000 0.201 276 E C 1.824 178.372 176.600 -0.087 0.000 1.016 276 E CA 1.763 58.108 56.400 -0.091 0.000 0.818 276 E CB -0.214 29.459 29.700 -0.045 0.000 0.749 276 E HN 0.820 nan 8.360 nan 0.000 0.453 277 E N 0.987 121.165 120.200 -0.038 0.000 2.106 277 E HA -0.199 4.152 4.350 0.001 0.000 0.192 277 E C 1.826 178.413 176.600 -0.021 0.000 0.984 277 E CA 1.271 57.667 56.400 -0.006 0.000 0.806 277 E CB -0.034 29.683 29.700 0.029 0.000 0.750 277 E HN 0.290 nan 8.360 nan 0.000 0.458 278 E N -0.460 119.726 120.200 -0.023 0.000 2.085 278 E HA -0.228 4.123 4.350 0.001 0.000 0.194 278 E C 1.912 178.486 176.600 -0.044 0.000 0.994 278 E CA 1.170 57.567 56.400 -0.005 0.000 0.801 278 E CB -0.229 29.493 29.700 0.037 0.000 0.743 278 E HN 0.305 nan 8.360 nan 0.000 0.453 279 A N 0.473 123.235 122.820 -0.096 0.000 1.883 279 A HA -0.203 4.118 4.320 0.001 0.000 0.217 279 A C 2.397 179.975 177.584 -0.009 0.000 1.186 279 A CA 2.050 54.004 52.037 -0.138 0.000 0.624 279 A CB -0.716 17.989 19.000 -0.491 0.000 0.822 279 A HN 0.306 nan 8.150 nan 0.000 0.444 280 S N -0.234 115.433 115.700 -0.056 0.000 2.368 280 S HA -0.081 4.390 4.470 0.001 0.000 0.225 280 S C 1.796 176.386 174.600 -0.017 0.000 1.030 280 S CA 1.433 59.568 58.200 -0.109 0.000 0.999 280 S CB -0.482 62.491 63.200 -0.378 0.000 0.844 280 S HN 0.534 nan 8.310 nan 0.000 0.459 281 I N 1.903 122.461 120.570 -0.019 0.000 2.315 281 I HA -0.169 4.001 4.170 0.001 0.000 0.248 281 I C 2.129 178.155 176.117 -0.152 0.000 1.117 281 I CA 0.848 62.085 61.300 -0.105 0.000 1.404 281 I CB -0.400 37.380 38.000 -0.368 0.000 1.071 281 I HN 0.232 nan 8.210 nan 0.000 0.419 282 N N 0.808 119.443 118.700 -0.108 0.000 2.135 282 N HA -0.128 4.612 4.740 0.001 0.000 0.186 282 N C 1.818 177.303 175.510 -0.042 0.000 1.027 282 N CA 1.014 54.049 53.050 -0.024 0.000 0.849 282 N CB -0.419 38.087 38.487 0.031 0.000 1.002 282 N HN 0.172 nan 8.380 nan 0.000 0.425 283 L N 1.699 122.912 121.223 -0.017 0.000 2.042 283 L HA -0.134 4.207 4.340 0.001 0.000 0.210 283 L C 1.785 178.661 176.870 0.008 0.000 1.076 283 L CA 1.708 56.534 54.840 -0.023 0.000 0.749 283 L CB -1.014 41.108 42.059 0.104 0.000 0.893 283 L HN 0.155 nan 8.230 nan 0.000 0.432 284 N N -0.515 118.207 118.700 0.037 0.000 2.142 284 N HA -0.146 4.594 4.740 0.001 0.000 0.186 284 N C 1.851 177.389 175.510 0.048 0.000 1.023 284 N CA 1.522 54.612 53.050 0.067 0.000 0.852 284 N CB -0.245 38.314 38.487 0.120 0.000 0.998 284 N HN 0.459 nan 8.380 nan 0.000 0.424 285 A N 0.837 123.675 122.820 0.029 0.000 1.883 285 A HA -0.142 4.179 4.320 0.001 0.000 0.217 285 A C 2.298 179.904 177.584 0.036 0.000 1.186 285 A CA 1.473 53.535 52.037 0.042 0.000 0.624 285 A CB -1.004 18.036 19.000 0.067 0.000 0.822 285 A HN 0.429 nan 8.150 nan 0.000 0.444 286 I N 0.049 120.620 120.570 0.002 0.000 2.151 286 I HA -0.321 3.850 4.170 0.001 0.000 0.243 286 I C 2.220 178.372 176.117 0.057 0.000 1.080 286 I CA 1.566 62.865 61.300 -0.002 0.000 1.339 286 I CB -0.476 37.444 38.000 -0.132 0.000 1.039 286 I HN 0.413 nan 8.210 nan 0.000 0.409 287 N N 0.561 119.299 118.700 0.063 0.000 2.331 287 N HA -0.116 4.625 4.740 0.001 0.000 0.180 287 N C 1.465 177.016 175.510 0.068 0.000 1.019 287 N CA 0.838 53.939 53.050 0.084 0.000 0.881 287 N CB 0.046 38.586 38.487 0.089 0.000 0.972 287 N HN 0.339 nan 8.380 nan 0.000 0.435 288 K N 0.626 121.061 120.400 0.058 0.000 2.459 288 K HA 0.041 4.361 4.320 0.001 0.000 0.193 288 K C 0.521 177.151 176.600 0.049 0.000 1.030 288 K CA -0.167 56.150 56.287 0.050 0.000 1.026 288 K CB -0.531 31.997 32.500 0.046 0.000 0.809 288 K HN 0.095 nan 8.250 nan 0.000 0.504 289 C N 4.493 123.828 119.300 0.057 0.000 2.633 289 C HA 0.085 4.546 4.460 0.001 0.000 0.415 289 C C -0.663 174.357 174.990 0.051 0.000 1.393 289 C CA -1.563 57.490 59.018 0.058 0.000 1.700 289 C CB 0.254 28.037 27.740 0.072 0.000 2.541 289 C HN 0.313 nan 8.230 nan 0.000 0.603 290 P HA -0.047 nan 4.420 nan 0.000 0.234 290 P C 0.138 177.453 177.300 0.026 0.000 1.167 290 P CA 0.926 64.044 63.100 0.030 0.000 0.763 290 P CB -0.012 31.704 31.700 0.027 0.000 0.835 291 L N 0.215 121.460 121.223 0.037 0.000 2.417 291 L HA 0.158 4.498 4.340 0.001 0.000 0.268 291 L C 0.881 177.757 176.870 0.010 0.000 1.158 291 L CA -1.237 53.622 54.840 0.031 0.000 0.819 291 L CB 0.252 42.344 42.059 0.056 0.000 1.112 291 L HN -0.114 nan 8.230 nan 0.000 0.458 292 L N 3.696 124.905 121.223 -0.024 0.000 2.477 292 L HA 0.066 4.407 4.340 0.001 0.000 0.272 292 L C -0.385 176.394 176.870 -0.152 0.000 1.157 292 L CA 0.460 55.252 54.840 -0.080 0.000 0.889 292 L CB -0.239 41.762 42.059 -0.097 0.000 1.158 292 L HN 0.431 nan 8.230 nan 0.000 0.473 293 K N 7.675 127.967 120.400 -0.179 0.000 2.464 293 K HA 0.371 4.691 4.320 0.001 0.000 0.252 293 K C -1.678 174.625 176.600 -0.495 0.000 1.000 293 K CA -1.272 54.825 56.287 -0.316 0.000 0.951 293 K CB 1.223 33.740 32.500 0.029 0.000 1.183 293 K HN 0.486 nan 8.250 nan 0.000 0.445 294 P HA -0.086 nan 4.420 nan 0.000 0.225 294 P C -0.578 176.382 177.300 -0.565 0.000 1.156 294 P CA 0.597 63.232 63.100 -0.774 0.000 0.787 294 P CB 0.329 31.496 31.700 -0.889 0.000 0.802 295 W N 0.211 121.495 121.300 -0.026 0.000 2.647 295 W HA 0.695 5.355 4.660 0.001 0.000 0.353 295 W C -0.327 176.176 176.519 -0.027 0.000 1.080 295 W CA -1.591 55.728 57.345 -0.044 0.000 1.208 295 W CB 0.593 30.010 29.460 -0.071 0.000 1.396 295 W HN -0.175 nan 8.180 nan 0.000 0.573 296 A N 2.392 125.344 122.820 0.220 0.000 2.450 296 A HA 0.488 4.808 4.320 0.001 0.000 0.255 296 A C -0.589 177.083 177.584 0.146 0.000 1.096 296 A CA -0.210 51.904 52.037 0.128 0.000 0.778 296 A CB 0.121 19.138 19.000 0.029 0.000 1.031 296 A HN 0.655 nan 8.150 nan 0.000 0.494 297 L N 3.423 124.762 121.223 0.192 0.000 2.301 297 L HA 0.444 4.785 4.340 0.001 0.000 0.278 297 L C 0.538 177.562 176.870 0.256 0.000 1.022 297 L CA -0.163 54.859 54.840 0.304 0.000 0.854 297 L CB 1.268 43.595 42.059 0.447 0.000 1.226 297 L HN 0.898 nan 8.230 nan 0.000 0.429 298 T N 1.806 116.455 114.554 0.159 0.000 2.573 298 T HA 0.699 5.049 4.350 0.001 0.000 0.259 298 T C -0.952 173.785 174.700 0.062 0.000 0.886 298 T CA -0.352 61.767 62.100 0.031 0.000 1.110 298 T CB 1.124 69.829 68.868 -0.271 0.000 1.421 298 T HN 0.232 nan 8.240 nan 0.000 0.523 299 F N -0.467 119.376 119.950 -0.178 0.000 2.618 299 F HA 0.856 5.384 4.527 0.001 0.000 0.332 299 F C 0.151 175.762 175.800 -0.316 0.000 1.061 299 F CA -1.187 56.535 58.000 -0.464 0.000 0.974 299 F CB 1.672 39.866 39.000 -1.344 0.000 1.310 299 F HN 0.383 nan 8.300 nan 0.000 0.491 300 S N 0.555 116.214 115.700 -0.069 0.000 2.593 300 S HA 0.356 4.826 4.470 0.001 0.000 0.178 300 S C -1.503 173.300 174.600 0.339 0.000 1.114 300 S CA -0.377 57.875 58.200 0.087 0.000 1.199 300 S CB -0.719 62.514 63.200 0.056 0.000 1.564 300 S HN 0.622 nan 8.310 nan 0.000 0.407 301 Y N 0.259 120.763 120.300 0.341 0.000 2.304 301 Y HA 0.497 5.047 4.550 0.001 0.000 0.327 301 Y C 1.581 177.578 175.900 0.162 0.000 1.209 301 Y CA -0.374 57.859 58.100 0.223 0.000 1.299 301 Y CB 1.342 39.903 38.460 0.168 0.000 1.249 301 Y HN 0.514 nan 8.280 nan 0.000 0.519 302 G N 1.567 110.536 108.800 0.282 0.000 2.535 302 G HA2 -0.040 3.921 3.960 0.001 0.000 0.200 302 G HA3 -0.040 3.921 3.960 0.001 0.000 0.200 302 G C 1.174 176.157 174.900 0.137 0.000 1.388 302 G CA -0.247 44.957 45.100 0.172 0.000 0.720 302 G HN 0.594 nan 8.290 nan 0.000 0.598 303 R N 0.715 121.287 120.500 0.120 0.000 2.148 303 R HA 0.202 4.543 4.340 0.001 0.000 0.223 303 R C 2.233 178.565 176.300 0.052 0.000 1.088 303 R CA 1.351 57.509 56.100 0.096 0.000 0.985 303 R CB -0.220 30.150 30.300 0.116 0.000 0.880 303 R HN 0.279 nan 8.270 nan 0.000 0.451 304 A N -0.116 122.707 122.820 0.005 0.000 2.252 304 A HA 0.113 4.433 4.320 0.001 0.000 0.207 304 A C 1.401 178.996 177.584 0.018 0.000 1.194 304 A CA 0.473 52.449 52.037 -0.101 0.000 0.809 304 A CB 0.023 18.725 19.000 -0.497 0.000 0.814 304 A HN 0.387 nan 8.150 nan 0.000 0.482 305 L N -2.963 118.326 121.223 0.110 0.000 2.953 305 L HA 0.083 4.424 4.340 0.001 0.000 0.258 305 L C 2.197 179.164 176.870 0.163 0.000 1.100 305 L CA 0.292 55.233 54.840 0.169 0.000 0.971 305 L CB 0.054 42.267 42.059 0.256 0.000 1.474 305 L HN 0.295 nan 8.230 nan 0.000 0.540 306 Q N 0.224 120.091 119.800 0.110 0.000 2.297 306 Q HA 0.142 4.483 4.340 0.001 0.000 0.203 306 Q C 2.263 178.349 176.000 0.143 0.000 0.931 306 Q CA 0.758 56.632 55.803 0.118 0.000 0.885 306 Q CB 0.174 28.998 28.738 0.144 0.000 0.991 306 Q HN 0.419 nan 8.270 nan 0.000 0.498 307 A N 1.651 124.530 122.820 0.098 0.000 1.901 307 A HA -0.355 3.966 4.320 0.001 0.000 0.227 307 A C 2.247 179.874 177.584 0.070 0.000 1.551 307 A CA 2.582 54.658 52.037 0.065 0.000 0.769 307 A CB -1.253 17.766 19.000 0.031 0.000 0.845 307 A HN 0.352 nan 8.150 nan 0.000 0.481 308 S N -0.397 115.344 115.700 0.069 0.000 2.419 308 S HA 0.059 4.529 4.470 0.001 0.000 0.233 308 S C 2.132 176.796 174.600 0.107 0.000 1.016 308 S CA 1.194 59.437 58.200 0.070 0.000 0.974 308 S CB -0.483 62.752 63.200 0.058 0.000 0.786 308 S HN 0.909 nan 8.310 nan 0.000 0.492 309 A N 1.199 124.106 122.820 0.145 0.000 1.897 309 A HA 0.049 4.370 4.320 0.001 0.000 0.215 309 A C 2.070 179.808 177.584 0.256 0.000 1.181 309 A CA 0.985 53.137 52.037 0.191 0.000 0.620 309 A CB -0.550 18.564 19.000 0.190 0.000 0.821 309 A HN 0.411 nan 8.150 nan 0.000 0.443 310 L N -0.020 121.344 121.223 0.235 0.000 2.005 310 L HA -0.075 4.266 4.340 0.001 0.000 0.207 310 L C 2.319 179.269 176.870 0.133 0.000 1.072 310 L CA 2.559 57.508 54.840 0.182 0.000 0.744 310 L CB -0.587 41.487 42.059 0.025 0.000 0.895 310 L HN 0.450 nan 8.230 nan 0.000 0.433 311 K N -0.718 119.725 120.400 0.072 0.000 2.032 311 K HA -0.214 4.107 4.320 0.001 0.000 0.209 311 K C 2.009 178.642 176.600 0.056 0.000 1.048 311 K CA 1.594 57.896 56.287 0.026 0.000 0.927 311 K CB -0.328 32.180 32.500 0.014 0.000 0.712 311 K HN 0.429 nan 8.250 nan 0.000 0.441 312 A N 0.778 123.663 122.820 0.108 0.000 1.883 312 A HA -0.218 4.103 4.320 0.001 0.000 0.217 312 A C 1.927 179.626 177.584 0.192 0.000 1.186 312 A CA 1.692 53.805 52.037 0.126 0.000 0.624 312 A CB -1.204 17.877 19.000 0.136 0.000 0.822 312 A HN 0.760 nan 8.150 nan 0.000 0.444 313 W N 0.358 121.679 121.300 0.036 0.000 2.335 313 W HA 0.002 4.662 4.660 0.001 0.000 0.311 313 W C 1.642 178.176 176.519 0.025 0.000 1.213 313 W CA 1.930 59.306 57.345 0.051 0.000 1.274 313 W CB -0.929 28.569 29.460 0.064 0.000 1.148 313 W HN 0.763 nan 8.180 nan 0.000 0.498 314 G N -0.098 108.603 108.800 -0.166 0.000 2.269 314 G HA2 -0.140 3.821 3.960 0.001 0.000 0.277 314 G HA3 -0.140 3.821 3.960 0.001 0.000 0.277 314 G C 1.314 175.845 174.900 -0.614 0.000 1.008 314 G CA 1.336 46.235 45.100 -0.334 0.000 0.774 314 G HN 1.586 nan 8.290 nan 0.000 0.511 315 G N -1.987 105.983 108.800 -1.382 0.000 2.148 315 G HA2 -0.235 3.726 3.960 0.001 0.000 0.254 315 G HA3 -0.235 3.726 3.960 0.001 0.000 0.254 315 G C 0.188 174.791 174.900 -0.494 0.000 0.981 315 G CA 1.145 45.492 45.100 -1.255 0.000 0.670 315 G HN 1.098 nan 8.290 nan 0.000 0.528 316 K N 0.464 120.704 120.400 -0.267 0.000 2.265 316 K HA 0.541 4.862 4.320 0.001 0.000 0.267 316 K C 1.277 178.082 176.600 0.341 0.000 0.994 316 K CA -0.847 55.477 56.287 0.062 0.000 0.860 316 K CB 1.277 33.795 32.500 0.030 0.000 1.099 316 K HN -0.076 nan 8.250 nan 0.000 0.448 317 K N 1.978 122.556 120.400 0.297 0.000 2.152 317 K HA -0.190 4.130 4.320 0.001 0.000 0.206 317 K C 0.809 177.564 176.600 0.258 0.000 1.048 317 K CA 1.603 58.084 56.287 0.323 0.000 0.933 317 K CB 0.170 32.761 32.500 0.151 0.000 0.721 317 K HN 0.542 nan 8.250 nan 0.000 0.447 318 E N 0.973 121.280 120.200 0.179 0.000 2.077 318 E HA -0.142 4.208 4.350 0.001 0.000 0.193 318 E C 1.322 178.016 176.600 0.158 0.000 0.989 318 E CA 1.033 57.514 56.400 0.136 0.000 0.800 318 E CB -0.387 29.368 29.700 0.092 0.000 0.746 318 E HN 0.288 nan 8.360 nan 0.000 0.452 319 N N 0.464 119.285 118.700 0.202 0.000 2.626 319 N HA -0.065 4.676 4.740 0.001 0.000 0.193 319 N C 1.231 176.887 175.510 0.245 0.000 1.213 319 N CA 0.158 53.338 53.050 0.217 0.000 0.914 319 N CB -0.113 38.518 38.487 0.240 0.000 0.994 319 N HN 0.150 nan 8.380 nan 0.000 0.447 320 L N 0.756 122.116 121.223 0.229 0.000 1.994 320 L HA -0.204 4.137 4.340 0.001 0.000 0.208 320 L C 2.227 179.144 176.870 0.078 0.000 1.071 320 L CA 1.698 56.620 54.840 0.137 0.000 0.745 320 L CB -0.277 41.873 42.059 0.151 0.000 0.892 320 L HN -0.057 nan 8.230 nan 0.000 0.431 321 K N -0.028 120.422 120.400 0.084 0.000 2.074 321 K HA -0.196 4.124 4.320 0.001 0.000 0.209 321 K C 1.883 178.520 176.600 0.063 0.000 1.048 321 K CA 1.839 58.162 56.287 0.060 0.000 0.926 321 K CB -0.546 31.989 32.500 0.059 0.000 0.713 321 K HN 0.484 nan 8.250 nan 0.000 0.444 322 A N 0.479 123.350 122.820 0.084 0.000 1.855 322 A HA -0.013 4.307 4.320 0.001 0.000 0.215 322 A C 2.420 180.061 177.584 0.095 0.000 1.191 322 A CA 2.053 54.141 52.037 0.085 0.000 0.613 322 A CB -1.327 17.730 19.000 0.095 0.000 0.829 322 A HN 0.443 nan 8.150 nan 0.000 0.442 323 A N -0.643 122.252 122.820 0.125 0.000 1.873 323 A HA -0.301 4.020 4.320 0.001 0.000 0.218 323 A C 2.128 179.778 177.584 0.109 0.000 1.193 323 A CA 1.953 54.073 52.037 0.139 0.000 0.629 323 A CB -0.831 18.268 19.000 0.166 0.000 0.826 323 A HN 0.662 nan 8.150 nan 0.000 0.447 324 Q N -1.396 118.446 119.800 0.069 0.000 2.152 324 Q HA -0.257 4.083 4.340 0.001 0.000 0.206 324 Q C 2.094 178.149 176.000 0.092 0.000 0.985 324 Q CA 1.707 57.559 55.803 0.081 0.000 0.863 324 Q CB -0.153 28.602 28.738 0.028 0.000 0.904 324 Q HN 0.760 nan 8.270 nan 0.000 0.422 325 E N 0.756 120.993 120.200 0.061 0.000 2.106 325 E HA -0.174 4.177 4.350 0.001 0.000 0.192 325 E C 1.676 178.300 176.600 0.040 0.000 0.984 325 E CA 0.977 57.398 56.400 0.035 0.000 0.806 325 E CB 0.120 29.838 29.700 0.031 0.000 0.750 325 E HN 0.199 nan 8.360 nan 0.000 0.458 326 E N -0.336 119.910 120.200 0.077 0.000 2.077 326 E HA -0.202 4.148 4.350 0.001 0.000 0.193 326 E C 1.985 178.648 176.600 0.106 0.000 0.989 326 E CA 1.147 57.597 56.400 0.083 0.000 0.800 326 E CB -0.655 29.107 29.700 0.102 0.000 0.746 326 E HN 0.532 nan 8.360 nan 0.000 0.452 327 Y N 1.436 121.737 120.300 0.001 0.000 2.070 327 Y HA -0.277 4.273 4.550 0.001 0.000 0.280 327 Y C 2.355 178.239 175.900 -0.026 0.000 1.148 327 Y CA 1.534 59.624 58.100 -0.016 0.000 1.125 327 Y CB -0.225 38.213 38.460 -0.037 0.000 0.975 327 Y HN -0.188 nan 8.280 nan 0.000 0.492 328 V N 1.554 121.259 119.914 -0.348 0.000 2.317 328 V HA -0.406 3.714 4.120 0.001 0.000 0.251 328 V C 2.178 178.124 176.094 -0.247 0.000 1.065 328 V CA 2.485 64.544 62.300 -0.401 0.000 1.049 328 V CB -0.751 30.950 31.823 -0.204 0.000 0.651 328 V HN 0.445 nan 8.190 nan 0.000 0.450 329 K N -0.528 119.795 120.400 -0.129 0.000 2.025 329 K HA -0.135 4.185 4.320 0.001 0.000 0.207 329 K C 2.429 178.968 176.600 -0.102 0.000 1.049 329 K CA 1.059 57.299 56.287 -0.079 0.000 0.933 329 K CB -0.290 32.196 32.500 -0.023 0.000 0.714 329 K HN 0.262 nan 8.250 nan 0.000 0.438 330 R N 0.831 121.274 120.500 -0.096 0.000 2.081 330 R HA -0.033 4.308 4.340 0.001 0.000 0.235 330 R C 2.285 178.462 176.300 -0.206 0.000 1.131 330 R CA 1.465 57.495 56.100 -0.116 0.000 0.960 330 R CB -1.089 29.196 30.300 -0.024 0.000 0.856 330 R HN 0.271 nan 8.270 nan 0.000 0.436 331 A N 1.004 123.683 122.820 -0.235 0.000 1.877 331 A HA -0.102 4.219 4.320 0.001 0.000 0.216 331 A C 2.387 179.843 177.584 -0.214 0.000 1.186 331 A CA 1.203 53.084 52.037 -0.259 0.000 0.620 331 A CB -0.599 18.172 19.000 -0.380 0.000 0.822 331 A HN 0.214 nan 8.150 nan 0.000 0.443 332 L N -0.878 120.235 121.223 -0.182 0.000 2.093 332 L HA -0.164 4.177 4.340 0.001 0.000 0.208 332 L C 3.031 179.822 176.870 -0.131 0.000 1.085 332 L CA 0.933 55.705 54.840 -0.114 0.000 0.755 332 L CB -0.470 41.544 42.059 -0.077 0.000 0.904 332 L HN 0.440 nan 8.230 nan 0.000 0.435 333 A N 0.169 122.859 122.820 -0.216 0.000 2.015 333 A HA -0.195 4.125 4.320 0.001 0.000 0.219 333 A C 1.925 179.150 177.584 -0.598 0.000 1.163 333 A CA 1.982 53.751 52.037 -0.447 0.000 0.646 333 A CB -0.610 18.087 19.000 -0.504 0.000 0.806 333 A HN 0.523 nan 8.150 nan 0.000 0.448 334 N N -1.211 117.208 118.700 -0.469 0.000 2.409 334 N HA -0.030 4.711 4.740 0.001 0.000 0.174 334 N C 1.849 177.244 175.510 -0.192 0.000 1.037 334 N CA 0.730 53.449 53.050 -0.552 0.000 0.898 334 N CB 0.044 37.799 38.487 -1.220 0.000 1.010 334 N HN 0.387 nan 8.380 nan 0.000 0.445 335 S N 0.753 116.416 115.700 -0.061 0.000 2.368 335 S HA -0.013 4.458 4.470 0.001 0.000 0.225 335 S C 1.729 176.375 174.600 0.078 0.000 1.030 335 S CA 0.955 59.222 58.200 0.113 0.000 0.999 335 S CB -0.176 63.057 63.200 0.055 0.000 0.844 335 S HN 0.212 nan 8.310 nan 0.000 0.459 336 L N 0.871 122.109 121.223 0.024 0.000 2.044 336 L HA 0.013 4.354 4.340 0.001 0.000 0.205 336 L C 2.977 179.901 176.870 0.090 0.000 1.075 336 L CA 1.119 56.003 54.840 0.073 0.000 0.747 336 L CB -0.758 41.384 42.059 0.138 0.000 0.903 336 L HN 0.381 nan 8.230 nan 0.000 0.435 337 A N 0.220 123.057 122.820 0.028 0.000 1.908 337 A HA -0.273 4.047 4.320 0.001 0.000 0.218 337 A C 2.324 179.968 177.584 0.099 0.000 1.181 337 A CA 1.800 53.870 52.037 0.055 0.000 0.627 337 A CB -1.240 17.725 19.000 -0.059 0.000 0.818 337 A HN 0.726 nan 8.150 nan 0.000 0.445 338 C N -1.752 117.633 119.300 0.141 0.000 2.525 338 C HA 0.256 4.716 4.460 0.001 0.000 0.279 338 C C 1.544 176.602 174.990 0.113 0.000 1.437 338 C CA 0.521 59.636 59.018 0.162 0.000 1.704 338 C CB -1.638 26.229 27.740 0.211 0.000 1.672 338 C HN 0.618 nan 8.230 nan 0.000 0.582 339 Q N -0.092 119.767 119.800 0.098 0.000 2.140 339 Q HA 0.256 4.596 4.340 0.001 0.000 0.227 339 Q C 1.304 177.348 176.000 0.074 0.000 0.798 339 Q CA 0.413 56.262 55.803 0.077 0.000 0.987 339 Q CB 0.967 29.746 28.738 0.067 0.000 1.161 339 Q HN 0.715 nan 8.270 nan 0.000 0.480 340 G N 2.383 111.234 108.800 0.085 0.000 2.273 340 G HA2 -0.306 3.654 3.960 0.001 0.000 0.280 340 G HA3 -0.306 3.654 3.960 0.001 0.000 0.280 340 G C 0.299 175.244 174.900 0.075 0.000 1.047 340 G CA 0.736 45.883 45.100 0.079 0.000 0.869 340 G HN 0.278 nan 8.290 nan 0.000 0.502 341 K N -1.242 119.216 120.400 0.097 0.000 2.501 341 K HA 0.227 4.547 4.320 0.001 0.000 0.204 341 K C 0.170 176.842 176.600 0.121 0.000 1.067 341 K CA -0.586 55.751 56.287 0.084 0.000 1.060 341 K CB 0.974 33.517 32.500 0.072 0.000 0.873 341 K HN 0.374 nan 8.250 nan 0.000 0.540 342 Y N 1.236 121.536 120.300 -0.001 0.000 2.335 342 Y HA 0.373 4.924 4.550 0.001 0.000 0.323 342 Y C -0.286 175.603 175.900 -0.018 0.000 1.224 342 Y CA -0.091 58.001 58.100 -0.012 0.000 1.241 342 Y CB 1.743 40.192 38.460 -0.018 0.000 1.235 342 Y HN -0.180 nan 8.280 nan 0.000 0.492 343 T N 6.997 121.001 114.554 -0.916 0.000 3.032 343 T HA 0.511 4.861 4.350 0.001 0.000 0.312 343 T C -3.014 171.167 174.700 -0.864 0.000 1.078 343 T CA -1.602 60.100 62.100 -0.664 0.000 1.028 343 T CB 1.038 69.722 68.868 -0.306 0.000 1.091 343 T HN 0.469 nan 8.240 nan 0.000 0.457 344 P HA 0.308 nan 4.420 nan 0.000 0.278 344 P C -0.367 176.824 177.300 -0.182 0.000 1.238 344 P CA -0.581 62.338 63.100 -0.301 0.000 0.794 344 P CB 0.577 32.195 31.700 -0.136 0.000 0.955 345 S N 0.958 116.595 115.700 -0.106 0.000 3.811 345 S HA 0.471 4.942 4.470 0.001 0.000 0.205 345 S C 1.029 175.602 174.600 -0.044 0.000 1.445 345 S CA -0.048 58.112 58.200 -0.067 0.000 1.097 345 S CB -1.305 61.873 63.200 -0.037 0.000 1.350 345 S HN 0.913 nan 8.310 nan 0.000 0.471 346 G N 1.648 110.418 108.800 -0.050 0.000 2.662 346 G HA2 -0.211 3.749 3.960 0.001 0.000 0.236 346 G HA3 -0.211 3.749 3.960 0.001 0.000 0.236 346 G C -0.246 174.642 174.900 -0.019 0.000 1.212 346 G CA -0.535 44.547 45.100 -0.030 0.000 0.968 346 G HN 0.448 nan 8.290 nan 0.000 0.576 347 Q N 0.478 120.274 119.800 -0.006 0.000 2.870 347 Q HA 0.533 4.873 4.340 0.001 0.000 0.193 347 Q C 1.139 177.145 176.000 0.010 0.000 1.148 347 Q CA 0.600 56.406 55.803 0.005 0.000 1.212 347 Q CB 0.335 29.076 28.738 0.005 0.000 1.290 347 Q HN 1.272 nan 8.270 nan 0.000 0.686 348 A N -1.106 121.726 122.820 0.019 0.000 3.533 348 A HA 0.716 5.037 4.320 0.001 0.000 0.189 348 A C 0.289 177.883 177.584 0.016 0.000 1.339 348 A CA 0.359 52.411 52.037 0.024 0.000 1.552 348 A CB 0.595 19.616 19.000 0.034 0.000 1.591 348 A HN 0.743 nan 8.150 nan 0.000 0.603 349 G N -2.409 106.399 108.800 0.012 0.000 4.445 349 G HA2 0.507 4.467 3.960 0.001 0.000 0.228 349 G HA3 0.507 4.467 3.960 0.001 0.000 0.228 349 G C 0.390 175.286 174.900 -0.005 0.000 2.381 349 G CA 0.854 45.956 45.100 0.003 0.000 0.984 349 G HN 1.150 nan 8.290 nan 0.000 0.427 350 A N 0.717 123.533 122.820 -0.007 0.000 1.843 350 A HA 0.545 4.865 4.320 0.001 0.000 0.213 350 A C 2.667 180.233 177.584 -0.030 0.000 1.202 350 A CA 2.111 54.137 52.037 -0.018 0.000 0.607 350 A CB -0.641 18.350 19.000 -0.015 0.000 0.847 350 A HN 1.418 nan 8.150 nan 0.000 0.445 351 A N -0.444 122.359 122.820 -0.029 0.000 2.178 351 A HA 0.246 4.566 4.320 0.001 0.000 0.218 351 A C 2.207 179.768 177.584 -0.037 0.000 1.157 351 A CA 1.788 53.803 52.037 -0.037 0.000 0.689 351 A CB -0.646 18.335 19.000 -0.032 0.000 0.787 351 A HN 0.937 nan 8.150 nan 0.000 0.465 352 A N -1.661 121.141 122.820 -0.030 0.000 1.935 352 A HA 0.150 4.471 4.320 0.001 0.000 0.214 352 A C 2.152 179.716 177.584 -0.034 0.000 1.178 352 A CA 1.513 53.532 52.037 -0.029 0.000 0.640 352 A CB -0.272 18.716 19.000 -0.020 0.000 0.825 352 A HN 0.366 nan 8.150 nan 0.000 0.447 353 S N -1.529 114.149 115.700 -0.037 0.000 2.540 353 S HA 0.186 4.656 4.470 0.001 0.000 0.218 353 S C 1.127 175.689 174.600 -0.062 0.000 0.977 353 S CA 0.106 58.281 58.200 -0.042 0.000 0.918 353 S CB 0.130 63.312 63.200 -0.030 0.000 0.806 353 S HN 0.533 nan 8.310 nan 0.000 0.496 354 E N -1.138 119.018 120.200 -0.073 0.000 3.566 354 E HA 0.227 4.578 4.350 0.001 0.000 0.241 354 E C 0.312 176.849 176.600 -0.106 0.000 1.208 354 E CA 0.337 56.675 56.400 -0.104 0.000 1.773 354 E CB 0.525 30.151 29.700 -0.122 0.000 1.818 354 E HN 0.122 nan 8.360 nan 0.000 0.865 355 S N -0.429 115.219 115.700 -0.087 0.000 2.289 355 S HA -0.094 4.377 4.470 0.001 0.000 0.257 355 S C 0.089 174.641 174.600 -0.081 0.000 1.347 355 S CA 0.670 58.822 58.200 -0.080 0.000 1.191 355 S CB -0.843 62.305 63.200 -0.087 0.000 1.486 355 S HN 0.314 nan 8.310 nan 0.000 0.655 356 L N -2.374 118.796 121.223 -0.089 0.000 0.632 356 L HA -0.205 4.136 4.340 0.001 0.000 0.356 356 L C 0.544 177.386 176.870 -0.045 0.000 0.970 356 L CA 0.828 55.627 54.840 -0.067 0.000 1.223 356 L CB -0.683 41.325 42.059 -0.086 0.000 0.087 356 L HN 0.328 nan 8.230 nan 0.000 0.098 357 F N 0.385 120.325 119.950 -0.017 0.000 2.213 357 F HA 0.204 4.731 4.527 0.001 0.000 0.272 357 F C 1.435 177.282 175.800 0.079 0.000 1.095 357 F CA 0.100 58.130 58.000 0.049 0.000 1.128 357 F CB 0.255 39.325 39.000 0.117 0.000 1.091 357 F HN 0.273 nan 8.300 nan 0.000 0.530 358 I N 2.355 123.249 120.570 0.540 0.000 2.845 358 I HA -0.151 4.020 4.170 0.001 0.000 0.290 358 I C 0.886 177.138 176.117 0.224 0.000 1.202 358 I CA 0.709 62.238 61.300 0.382 0.000 1.406 358 I CB -0.712 37.537 38.000 0.416 0.000 1.383 358 I HN 0.313 nan 8.210 nan 0.000 0.549 359 S N 4.051 119.870 115.700 0.199 0.000 3.628 359 S HA -0.216 4.255 4.470 0.001 0.000 0.373 359 S C 1.071 175.720 174.600 0.081 0.000 0.968 359 S CA 0.955 59.239 58.200 0.140 0.000 1.215 359 S CB -0.787 62.480 63.200 0.112 0.000 0.912 359 S HN 0.847 nan 8.310 nan 0.000 0.495 360 N N 1.327 120.055 118.700 0.046 0.000 2.236 360 N HA 0.135 4.875 4.740 0.001 0.000 0.195 360 N C 0.321 175.767 175.510 -0.107 0.000 1.048 360 N CA 0.768 53.742 53.050 -0.127 0.000 0.927 360 N CB -0.068 38.304 38.487 -0.192 0.000 1.112 360 N HN 0.709 nan 8.380 nan 0.000 0.482 361 H N -0.940 118.170 119.070 0.066 0.000 2.675 361 H HA 0.560 5.116 4.556 0.001 0.000 0.258 361 H C -0.149 175.250 175.328 0.118 0.000 1.271 361 H CA -0.563 55.531 56.048 0.076 0.000 1.462 361 H CB 1.298 31.091 29.762 0.051 0.000 1.467 361 H HN 0.481 nan 8.280 nan 0.000 0.501 362 A N 2.726 125.699 122.820 0.256 0.000 2.255 362 A HA -0.223 4.098 4.320 0.001 0.000 0.218 362 A C 0.467 178.254 177.584 0.339 0.000 1.175 362 A CA 1.400 53.605 52.037 0.279 0.000 0.682 362 A CB -0.547 18.582 19.000 0.216 0.000 0.784 362 A HN 0.625 nan 8.150 nan 0.000 0.482 363 Y N 0.000 120.388 120.300 0.146 0.000 2.660 363 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 363 Y CA 0.000 58.171 58.100 0.119 0.000 1.940 363 Y CB 0.000 38.504 38.460 0.073 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758