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 1zal_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 GIVPIVEPEI 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 0.000 177.119 177.300 -0.301 0.000 1.155 1 P CA 0.000 63.023 63.100 -0.128 0.000 0.800 1 P CB 0.000 31.600 31.700 -0.166 0.000 0.726 2 H N 0.763 119.824 119.070 -0.014 0.000 2.505 2 H HA 0.475 5.032 4.556 0.002 0.000 0.338 2 H C -0.460 174.765 175.328 -0.171 0.000 1.057 2 H CA -0.399 55.594 56.048 -0.091 0.000 1.202 2 H CB 2.616 32.335 29.762 -0.071 0.000 1.466 2 H HN -0.022 nan 8.280 nan 0.000 0.499 3 S N 2.366 117.979 115.700 -0.145 0.000 2.565 3 S HA 0.148 4.619 4.470 0.002 0.000 0.274 3 S C -0.298 174.040 174.600 -0.437 0.000 1.309 3 S CA -0.333 57.741 58.200 -0.210 0.000 1.043 3 S CB 0.178 63.296 63.200 -0.137 0.000 0.939 3 S HN 0.604 nan 8.310 nan 0.000 0.504 4 H N 3.657 122.662 119.070 -0.109 0.000 2.490 4 H HA 0.271 4.828 4.556 0.002 0.000 0.230 4 H C -2.448 172.810 175.328 -0.116 0.000 1.417 4 H CA -1.396 54.595 56.048 -0.094 0.000 1.449 4 H CB 0.159 29.866 29.762 -0.091 0.000 1.649 4 H HN 0.531 nan 8.280 nan 0.000 0.519 5 P HA -0.118 nan 4.420 nan 0.000 0.252 5 P C 0.873 178.158 177.300 -0.025 0.000 1.126 5 P CA 0.380 63.455 63.100 -0.042 0.000 0.777 5 P CB 0.560 32.235 31.700 -0.041 0.000 0.711 6 A N 4.059 126.863 122.820 -0.028 0.000 2.016 6 A HA 0.072 4.393 4.320 0.002 0.000 0.217 6 A C 0.736 178.307 177.584 -0.021 0.000 1.162 6 A CA 1.055 53.091 52.037 -0.001 0.000 0.662 6 A CB -0.148 18.878 19.000 0.044 0.000 0.812 6 A HN 0.506 nan 8.150 nan 0.000 0.450 7 L N -0.831 120.358 121.223 -0.057 0.000 2.393 7 L HA 0.426 4.767 4.340 0.002 0.000 0.260 7 L C 0.128 176.934 176.870 -0.106 0.000 1.002 7 L CA -0.836 53.949 54.840 -0.092 0.000 0.818 7 L CB 2.362 44.324 42.059 -0.161 0.000 1.369 7 L HN 0.189 nan 8.230 nan 0.000 0.412 8 T N -2.866 111.632 114.554 -0.094 0.000 2.902 8 T HA 0.360 4.711 4.350 0.002 0.000 0.280 8 T C -2.144 172.490 174.700 -0.110 0.000 0.992 8 T CA -1.815 60.236 62.100 -0.081 0.000 1.015 8 T CB 1.576 70.412 68.868 -0.054 0.000 1.044 8 T HN 0.299 nan 8.240 nan 0.000 0.520 9 P HA -0.068 nan 4.420 nan 0.000 0.216 9 P C 1.166 178.421 177.300 -0.076 0.000 1.150 9 P CA 0.995 64.043 63.100 -0.087 0.000 0.837 9 P CB 0.060 31.728 31.700 -0.053 0.000 0.786 10 E N -0.494 119.673 120.200 -0.056 0.000 2.072 10 E HA -0.176 4.175 4.350 0.002 0.000 0.191 10 E C 2.137 178.712 176.600 -0.041 0.000 0.985 10 E CA 1.206 57.583 56.400 -0.038 0.000 0.801 10 E CB -0.867 28.817 29.700 -0.026 0.000 0.750 10 E HN 0.388 nan 8.360 nan 0.000 0.452 11 Q N 0.403 120.167 119.800 -0.061 0.000 2.119 11 Q HA -0.099 4.242 4.340 0.002 0.000 0.201 11 Q C 2.024 177.973 176.000 -0.085 0.000 0.972 11 Q CA 1.163 56.931 55.803 -0.058 0.000 0.847 11 Q CB -0.096 28.603 28.738 -0.065 0.000 0.903 11 Q HN 0.182 nan 8.270 nan 0.000 0.433 12 K N 0.930 121.212 120.400 -0.197 0.000 2.026 12 K HA -0.179 4.142 4.320 0.002 0.000 0.208 12 K C 2.105 178.705 176.600 -0.000 0.000 1.048 12 K CA 1.181 57.258 56.287 -0.350 0.000 0.929 12 K CB -0.115 32.000 32.500 -0.641 0.000 0.713 12 K HN 0.049 nan 8.250 nan 0.000 0.439 13 K N 1.647 122.045 120.400 -0.002 0.000 2.032 13 K HA -0.253 4.068 4.320 0.002 0.000 0.209 13 K C 2.125 178.766 176.600 0.068 0.000 1.048 13 K CA 1.836 58.152 56.287 0.048 0.000 0.927 13 K CB -0.019 32.488 32.500 0.012 0.000 0.712 13 K HN 0.158 nan 8.250 nan 0.000 0.441 14 E N 0.624 120.853 120.200 0.047 0.000 2.058 14 E HA -0.221 4.130 4.350 0.002 0.000 0.194 14 E C 2.141 178.795 176.600 0.090 0.000 0.997 14 E CA 1.442 57.875 56.400 0.055 0.000 0.801 14 E CB -0.118 29.604 29.700 0.038 0.000 0.746 14 E HN 0.360 nan 8.360 nan 0.000 0.450 15 L N 0.365 121.661 121.223 0.122 0.000 2.017 15 L HA -0.173 4.168 4.340 0.002 0.000 0.208 15 L C 2.866 179.846 176.870 0.185 0.000 1.073 15 L CA 1.323 56.260 54.840 0.162 0.000 0.745 15 L CB -0.575 41.620 42.059 0.227 0.000 0.894 15 L HN 0.186 nan 8.230 nan 0.000 0.432 16 S N -0.288 115.570 115.700 0.263 0.000 2.356 16 S HA -0.216 4.255 4.470 0.002 0.000 0.223 16 S C 1.674 176.438 174.600 0.275 0.000 1.032 16 S CA 1.724 60.088 58.200 0.273 0.000 1.005 16 S CB -0.259 63.114 63.200 0.289 0.000 0.867 16 S HN 0.394 nan 8.310 nan 0.000 0.449 17 D N 1.203 121.690 120.400 0.145 0.000 2.123 17 D HA -0.061 4.580 4.640 0.002 0.000 0.196 17 D C 1.894 178.256 176.300 0.102 0.000 0.992 17 D CA 1.181 55.235 54.000 0.090 0.000 0.833 17 D CB -0.424 40.401 40.800 0.042 0.000 0.954 17 D HN 0.473 nan 8.370 nan 0.000 0.455 18 I N 1.117 121.740 120.570 0.089 0.000 2.142 18 I HA -0.263 3.908 4.170 0.002 0.000 0.240 18 I C 2.520 178.642 176.117 0.008 0.000 1.078 18 I CA 1.110 62.444 61.300 0.056 0.000 1.343 18 I CB -0.307 37.737 38.000 0.073 0.000 1.046 18 I HN -0.072 nan 8.210 nan 0.000 0.405 19 A N 0.255 123.078 122.820 0.005 0.000 1.908 19 A HA -0.286 4.035 4.320 0.002 0.000 0.218 19 A C 2.062 179.554 177.584 -0.154 0.000 1.181 19 A CA 2.051 54.022 52.037 -0.110 0.000 0.627 19 A CB -1.118 17.806 19.000 -0.127 0.000 0.818 19 A HN 0.463 nan 8.150 nan 0.000 0.445 20 H N -0.906 118.121 119.070 -0.071 0.000 2.389 20 H HA 0.005 4.563 4.556 0.002 0.000 0.299 20 H C 2.335 177.617 175.328 -0.078 0.000 1.081 20 H CA 1.627 57.636 56.048 -0.066 0.000 1.345 20 H CB -0.052 29.687 29.762 -0.039 0.000 1.393 20 H HN 0.423 nan 8.280 nan 0.000 0.520 21 R N 0.060 120.587 120.500 0.044 0.000 2.081 21 R HA -0.101 4.240 4.340 0.002 0.000 0.235 21 R C 2.162 178.415 176.300 -0.079 0.000 1.131 21 R CA 1.505 57.600 56.100 -0.009 0.000 0.960 21 R CB -0.284 30.014 30.300 -0.003 0.000 0.856 21 R HN 0.330 nan 8.270 nan 0.000 0.436 22 I N 0.584 121.064 120.570 -0.150 0.000 2.226 22 I HA -0.200 3.971 4.170 0.002 0.000 0.245 22 I C 1.789 177.754 176.117 -0.253 0.000 1.100 22 I CA 1.173 62.319 61.300 -0.257 0.000 1.374 22 I CB -0.052 37.682 38.000 -0.442 0.000 1.057 22 I HN 0.067 nan 8.210 nan 0.000 0.413 23 V N -1.481 118.301 119.914 -0.219 0.000 3.177 23 V HA 0.530 4.651 4.120 0.002 0.000 0.342 23 V C 0.889 176.910 176.094 -0.123 0.000 1.379 23 V CA -0.702 61.475 62.300 -0.206 0.000 1.191 23 V CB -1.110 30.581 31.823 -0.221 0.000 1.167 23 V HN 0.163 nan 8.190 nan 0.000 0.471 24 A N 1.526 124.295 122.820 -0.085 0.000 2.547 24 A HA 0.444 4.765 4.320 0.002 0.000 0.233 24 A C -1.900 175.661 177.584 -0.038 0.000 1.067 24 A CA -0.665 51.350 52.037 -0.035 0.000 0.763 24 A CB -0.732 18.254 19.000 -0.022 0.000 1.007 24 A HN 0.506 nan 8.150 nan 0.000 0.506 25 P HA 0.118 nan 4.420 nan 0.000 0.259 25 P C 1.020 178.319 177.300 -0.001 0.000 1.163 25 P CA 2.216 65.314 63.100 -0.003 0.000 0.760 25 P CB 0.203 31.907 31.700 0.006 0.000 0.762 26 G N 1.944 110.751 108.800 0.013 0.000 2.162 26 G HA2 -0.272 3.689 3.960 0.002 0.000 0.260 26 G HA3 -0.272 3.689 3.960 0.002 0.000 0.260 26 G C 0.015 174.935 174.900 0.033 0.000 0.976 26 G CA -0.004 45.117 45.100 0.035 0.000 0.655 26 G HN 0.544 nan 8.290 nan 0.000 0.533 27 K N -0.011 120.367 120.400 -0.036 0.000 2.203 27 K HA 0.675 4.997 4.320 0.002 0.000 0.251 27 K C 0.450 176.837 176.600 -0.354 0.000 0.944 27 K CA -0.172 56.049 56.287 -0.111 0.000 0.829 27 K CB 2.093 34.523 32.500 -0.117 0.000 1.125 27 K HN 0.346 nan 8.250 nan 0.000 0.430 28 G N 1.125 109.537 108.800 -0.645 0.000 2.866 28 G HA2 0.550 4.511 3.960 0.002 0.000 0.289 28 G HA3 0.550 4.511 3.960 0.002 0.000 0.289 28 G C -1.249 173.098 174.900 -0.921 0.000 1.396 28 G CA -0.604 43.534 45.100 -1.603 0.000 0.848 28 G HN 0.321 nan 8.290 nan 0.000 0.515 29 I N 0.715 120.783 120.570 -0.837 0.000 2.412 29 I HA 0.353 4.524 4.170 0.002 0.000 0.296 29 I C -0.712 175.418 176.117 0.023 0.000 0.987 29 I CA -0.653 60.490 61.300 -0.261 0.000 1.180 29 I CB 1.525 39.417 38.000 -0.180 0.000 1.340 29 I HN 0.341 nan 8.210 nan 0.000 0.455 30 L N 6.674 127.966 121.223 0.115 0.000 2.257 30 L HA 0.597 4.938 4.340 0.002 0.000 0.290 30 L C 0.131 177.068 176.870 0.112 0.000 1.044 30 L CA -0.166 54.780 54.840 0.178 0.000 0.810 30 L CB 0.941 43.092 42.059 0.153 0.000 1.193 30 L HN 0.651 nan 8.230 nan 0.000 0.425 31 A N 4.943 127.841 122.820 0.131 0.000 2.478 31 A HA 0.699 5.021 4.320 0.002 0.000 0.327 31 A C 0.577 178.184 177.584 0.039 0.000 1.431 31 A CA 0.114 52.207 52.037 0.094 0.000 1.014 31 A CB -0.009 19.067 19.000 0.126 0.000 1.143 31 A HN 1.095 nan 8.150 nan 0.000 0.532 32 A N 2.731 125.542 122.820 -0.017 0.000 2.701 32 A HA 0.321 4.642 4.320 0.002 0.000 0.297 32 A C 0.567 178.131 177.584 -0.034 0.000 1.197 32 A CA 0.195 52.191 52.037 -0.067 0.000 0.963 32 A CB -0.084 18.804 19.000 -0.186 0.000 1.175 32 A HN 0.730 nan 8.150 nan 0.000 0.531 33 D N -0.080 120.322 120.400 0.003 0.000 2.434 33 D HA 0.056 4.697 4.640 0.002 0.000 0.232 33 D C -0.567 175.734 176.300 0.002 0.000 1.166 33 D CA -0.115 53.913 54.000 0.047 0.000 0.830 33 D CB -0.057 40.771 40.800 0.046 0.000 0.960 33 D HN 0.329 nan 8.370 nan 0.000 0.497 34 E N 1.037 121.206 120.200 -0.051 0.000 2.366 34 E HA 0.125 4.476 4.350 0.002 0.000 0.266 34 E C 0.560 176.917 176.600 -0.406 0.000 1.015 34 E CA -0.158 56.152 56.400 -0.150 0.000 0.906 34 E CB 0.782 30.436 29.700 -0.076 0.000 0.979 34 E HN 0.277 nan 8.360 nan 0.000 0.443 35 S N 1.727 117.053 115.700 -0.624 0.000 2.608 35 S HA 0.043 4.514 4.470 0.002 0.000 0.261 35 S C 1.076 175.285 174.600 -0.653 0.000 1.314 35 S CA -0.362 57.100 58.200 -1.231 0.000 0.992 35 S CB 0.956 63.677 63.200 -0.799 0.000 0.935 35 S HN 0.534 nan 8.310 nan 0.000 0.564 36 T N 1.368 115.595 114.554 -0.544 0.000 2.699 36 T HA -0.081 4.270 4.350 0.002 0.000 0.268 36 T C 2.019 176.644 174.700 -0.124 0.000 1.036 36 T CA 1.752 63.751 62.100 -0.169 0.000 1.147 36 T CB -1.220 67.640 68.868 -0.014 0.000 0.862 36 T HN 0.870 nan 8.240 nan 0.000 0.446 37 G N 1.359 110.074 108.800 -0.141 0.000 2.408 37 G HA2 -0.188 3.773 3.960 0.002 0.000 0.217 37 G HA3 -0.188 3.773 3.960 0.002 0.000 0.217 37 G C 1.925 176.768 174.900 -0.095 0.000 1.150 37 G CA 1.254 46.297 45.100 -0.094 0.000 0.776 37 G HN 0.653 nan 8.290 nan 0.000 0.542 38 S N 0.423 116.044 115.700 -0.132 0.000 2.388 38 S HA 0.021 4.492 4.470 0.002 0.000 0.223 38 S C 2.258 176.811 174.600 -0.077 0.000 1.034 38 S CA 0.849 58.988 58.200 -0.103 0.000 0.963 38 S CB -0.243 62.885 63.200 -0.120 0.000 0.827 38 S HN 0.151 nan 8.310 nan 0.000 0.481 39 I N 2.944 123.462 120.570 -0.087 0.000 2.493 39 I HA 0.078 4.249 4.170 0.002 0.000 0.254 39 I C 2.439 178.543 176.117 -0.022 0.000 1.160 39 I CA 0.477 61.755 61.300 -0.035 0.000 1.445 39 I CB -0.960 37.033 38.000 -0.011 0.000 1.086 39 I HN 0.334 nan 8.210 nan 0.000 0.433 40 A N 0.277 123.078 122.820 -0.031 0.000 1.940 40 A HA -0.249 4.072 4.320 0.002 0.000 0.219 40 A C 2.329 179.897 177.584 -0.026 0.000 1.176 40 A CA 1.911 53.937 52.037 -0.019 0.000 0.631 40 A CB -0.598 18.388 19.000 -0.022 0.000 0.814 40 A HN 0.490 nan 8.150 nan 0.000 0.446 41 K N -1.029 119.351 120.400 -0.033 0.000 2.217 41 K HA -0.033 4.288 4.320 0.002 0.000 0.202 41 K C 2.160 178.739 176.600 -0.035 0.000 1.051 41 K CA 0.703 56.970 56.287 -0.033 0.000 0.952 41 K CB -0.072 32.407 32.500 -0.034 0.000 0.736 41 K HN 0.234 nan 8.250 nan 0.000 0.453 42 R N 0.894 121.372 120.500 -0.037 0.000 2.073 42 R HA 0.011 4.352 4.340 0.002 0.000 0.229 42 R C 2.260 178.521 176.300 -0.065 0.000 1.120 42 R CA 1.014 57.086 56.100 -0.048 0.000 0.967 42 R CB -0.573 29.698 30.300 -0.049 0.000 0.862 42 R HN 0.231 nan 8.270 nan 0.000 0.436 43 L N 0.515 121.706 121.223 -0.052 0.000 2.109 43 L HA -0.086 4.255 4.340 0.002 0.000 0.207 43 L C 2.738 179.571 176.870 -0.062 0.000 1.086 43 L CA 1.037 55.848 54.840 -0.049 0.000 0.760 43 L CB -0.495 41.563 42.059 -0.001 0.000 0.910 43 L HN 0.213 nan 8.230 nan 0.000 0.437 44 Q N 0.472 120.244 119.800 -0.046 0.000 2.170 44 Q HA -0.206 4.135 4.340 0.002 0.000 0.203 44 Q C 2.343 178.313 176.000 -0.050 0.000 0.976 44 Q CA 1.950 57.725 55.803 -0.046 0.000 0.858 44 Q CB 0.037 28.754 28.738 -0.035 0.000 0.907 44 Q HN 0.574 nan 8.270 nan 0.000 0.433 45 S N 0.543 116.215 115.700 -0.047 0.000 2.419 45 S HA -0.146 4.325 4.470 0.002 0.000 0.233 45 S C 1.619 176.188 174.600 -0.052 0.000 1.016 45 S CA 1.147 59.322 58.200 -0.042 0.000 0.974 45 S CB -0.578 62.601 63.200 -0.034 0.000 0.786 45 S HN 0.607 nan 8.310 nan 0.000 0.492 46 I N -2.558 117.968 120.570 -0.073 0.000 3.877 46 I HA 0.584 4.755 4.170 0.002 0.000 0.332 46 I C 0.872 176.912 176.117 -0.128 0.000 1.525 46 I CA -0.267 60.974 61.300 -0.098 0.000 1.146 46 I CB -0.507 37.423 38.000 -0.116 0.000 1.137 46 I HN 0.236 nan 8.210 nan 0.000 0.424 47 G N 2.117 110.857 108.800 -0.100 0.000 2.372 47 G HA2 -0.227 3.734 3.960 0.002 0.000 0.297 47 G HA3 -0.227 3.734 3.960 0.002 0.000 0.297 47 G C -0.098 174.722 174.900 -0.133 0.000 1.005 47 G CA 0.708 45.748 45.100 -0.100 0.000 1.173 47 G HN 0.538 nan 8.290 nan 0.000 0.511 48 T N 0.197 114.671 114.554 -0.133 0.000 2.861 48 T HA 0.451 4.802 4.350 0.002 0.000 0.287 48 T C 0.131 174.786 174.700 -0.076 0.000 1.003 48 T CA -0.742 61.266 62.100 -0.153 0.000 0.977 48 T CB 1.814 70.531 68.868 -0.252 0.000 0.996 48 T HN 0.404 nan 8.240 nan 0.000 0.448 49 E N 1.963 122.129 120.200 -0.057 0.000 2.413 49 E HA -0.000 4.351 4.350 0.002 0.000 0.263 49 E C 0.166 176.778 176.600 0.019 0.000 1.015 49 E CA -0.116 56.274 56.400 -0.017 0.000 0.916 49 E CB 0.393 30.086 29.700 -0.012 0.000 0.947 49 E HN 0.384 nan 8.360 nan 0.000 0.440 50 N N 2.570 121.285 118.700 0.025 0.000 3.188 50 N HA 0.004 4.745 4.740 0.002 0.000 0.279 50 N C -1.158 174.390 175.510 0.064 0.000 1.213 50 N CA -0.192 52.887 53.050 0.049 0.000 1.138 50 N CB 0.106 38.611 38.487 0.030 0.000 1.417 50 N HN 0.402 nan 8.380 nan 0.000 0.526 51 T N -2.357 112.247 114.554 0.083 0.000 2.944 51 T HA 0.239 4.590 4.350 0.002 0.000 0.284 51 T C 1.035 175.808 174.700 0.121 0.000 1.010 51 T CA -0.745 61.408 62.100 0.087 0.000 1.025 51 T CB 1.640 70.554 68.868 0.076 0.000 1.079 51 T HN 0.343 nan 8.240 nan 0.000 0.516 52 E N -0.021 120.249 120.200 0.117 0.000 2.077 52 E HA -0.221 4.130 4.350 0.002 0.000 0.193 52 E C 1.824 178.525 176.600 0.167 0.000 0.989 52 E CA 1.322 57.807 56.400 0.142 0.000 0.800 52 E CB -0.048 29.726 29.700 0.123 0.000 0.746 52 E HN 0.769 nan 8.360 nan 0.000 0.452 53 E N 1.086 121.377 120.200 0.151 0.000 2.077 53 E HA -0.190 4.161 4.350 0.002 0.000 0.193 53 E C 1.705 178.456 176.600 0.253 0.000 0.989 53 E CA 1.648 58.154 56.400 0.177 0.000 0.800 53 E CB -0.270 29.506 29.700 0.127 0.000 0.746 53 E HN 0.247 nan 8.360 nan 0.000 0.452 54 N N 0.262 119.110 118.700 0.246 0.000 2.244 54 N HA -0.087 4.654 4.740 0.002 0.000 0.183 54 N C 1.772 177.527 175.510 0.408 0.000 1.016 54 N CA 0.941 54.213 53.050 0.371 0.000 0.866 54 N CB -0.181 38.488 38.487 0.302 0.000 0.980 54 N HN 0.225 nan 8.380 nan 0.000 0.430 55 R N 0.662 121.337 120.500 0.292 0.000 2.090 55 R HA 0.043 4.384 4.340 0.002 0.000 0.228 55 R C 2.244 178.686 176.300 0.236 0.000 1.110 55 R CA 0.552 56.808 56.100 0.260 0.000 0.973 55 R CB -0.143 30.282 30.300 0.209 0.000 0.869 55 R HN 0.197 nan 8.270 nan 0.000 0.440 56 R N 0.209 120.869 120.500 0.267 0.000 2.092 56 R HA -0.142 4.199 4.340 0.002 0.000 0.231 56 R C 1.995 178.462 176.300 0.277 0.000 1.119 56 R CA 1.321 57.610 56.100 0.314 0.000 0.970 56 R CB -0.228 30.249 30.300 0.296 0.000 0.864 56 R HN 0.127 nan 8.270 nan 0.000 0.440 57 F N 0.288 120.319 119.950 0.134 0.000 2.113 57 F HA -0.226 4.302 4.527 0.002 0.000 0.297 57 F C 2.077 177.770 175.800 -0.178 0.000 1.103 57 F CA 1.490 59.521 58.000 0.051 0.000 1.248 57 F CB -0.553 38.539 39.000 0.154 0.000 0.999 57 F HN 0.053 nan 8.300 nan 0.000 0.475 58 Y N 1.074 121.199 120.300 -0.291 0.000 2.145 58 Y HA -0.197 4.354 4.550 0.002 0.000 0.286 58 Y C 2.436 178.023 175.900 -0.522 0.000 1.145 58 Y CA 1.735 59.429 58.100 -0.678 0.000 1.148 58 Y CB -0.648 37.521 38.460 -0.485 0.000 0.981 58 Y HN -0.118 nan 8.280 nan 0.000 0.507 59 R N 0.461 120.650 120.500 -0.517 0.000 2.096 59 R HA -0.159 4.182 4.340 0.002 0.000 0.235 59 R C 2.439 178.249 176.300 -0.815 0.000 1.127 59 R CA 1.659 57.331 56.100 -0.715 0.000 0.968 59 R CB -0.847 29.100 30.300 -0.589 0.000 0.861 59 R HN 0.603 nan 8.270 nan 0.000 0.440 60 Q N 0.283 119.729 119.800 -0.591 0.000 2.084 60 Q HA -0.142 4.199 4.340 0.002 0.000 0.202 60 Q C 2.000 177.705 176.000 -0.491 0.000 0.978 60 Q CA 1.481 57.049 55.803 -0.392 0.000 0.844 60 Q CB -0.190 28.484 28.738 -0.105 0.000 0.898 60 Q HN 0.423 nan 8.270 nan 0.000 0.426 61 L N 0.279 121.100 121.223 -0.669 0.000 2.042 61 L HA -0.224 4.117 4.340 0.002 0.000 0.210 61 L C 2.080 178.643 176.870 -0.511 0.000 1.076 61 L CA 1.252 55.722 54.840 -0.617 0.000 0.749 61 L CB -0.108 41.509 42.059 -0.738 0.000 0.893 61 L HN 0.339 nan 8.230 nan 0.000 0.432 62 L N -0.902 119.910 121.223 -0.684 0.000 2.068 62 L HA -0.168 4.173 4.340 0.002 0.000 0.204 62 L C 2.426 178.991 176.870 -0.508 0.000 1.076 62 L CA 0.852 55.236 54.840 -0.759 0.000 0.753 62 L CB -0.436 41.037 42.059 -0.976 0.000 0.910 62 L HN 0.256 nan 8.230 nan 0.000 0.439 63 L N -0.336 120.607 121.223 -0.466 0.000 2.275 63 L HA -0.108 4.233 4.340 0.002 0.000 0.215 63 L C 1.878 178.663 176.870 -0.142 0.000 1.119 63 L CA 1.430 56.095 54.840 -0.292 0.000 0.790 63 L CB -0.872 40.955 42.059 -0.387 0.000 0.919 63 L HN 0.441 nan 8.230 nan 0.000 0.443 64 T N -2.922 111.543 114.554 -0.147 0.000 3.243 64 T HA 0.527 4.878 4.350 0.002 0.000 0.264 64 T C 0.562 175.240 174.700 -0.037 0.000 1.000 64 T CA -0.204 61.857 62.100 -0.066 0.000 0.901 64 T CB 0.070 68.902 68.868 -0.061 0.000 1.083 64 T HN 0.151 nan 8.240 nan 0.000 0.559 65 A N 2.223 125.044 122.820 0.001 0.000 2.386 65 A HA 0.477 4.798 4.320 0.002 0.000 0.246 65 A C 0.524 178.130 177.584 0.036 0.000 1.089 65 A CA -0.493 51.577 52.037 0.055 0.000 0.790 65 A CB -0.180 18.938 19.000 0.197 0.000 1.042 65 A HN 0.768 nan 8.150 nan 0.000 0.497 66 D N 0.051 120.466 120.400 0.025 0.000 2.346 66 D HA 0.050 4.691 4.640 0.002 0.000 0.236 66 D C -0.022 176.283 176.300 0.009 0.000 1.259 66 D CA 0.053 54.061 54.000 0.013 0.000 0.898 66 D CB 0.283 41.088 40.800 0.009 0.000 1.178 66 D HN 0.405 nan 8.370 nan 0.000 0.457 67 D N -0.437 119.967 120.400 0.006 0.000 2.354 67 D HA -0.127 4.514 4.640 0.002 0.000 0.216 67 D C 1.709 178.006 176.300 -0.005 0.000 0.970 67 D CA 0.687 54.689 54.000 0.003 0.000 0.905 67 D CB -0.154 40.649 40.800 0.004 0.000 0.903 67 D HN 0.401 nan 8.370 nan 0.000 0.508 68 R N -0.004 120.488 120.500 -0.013 0.000 2.193 68 R HA -0.082 4.260 4.340 0.002 0.000 0.229 68 R C 2.215 178.489 176.300 -0.043 0.000 1.110 68 R CA 0.808 56.893 56.100 -0.026 0.000 0.988 68 R CB -0.141 30.140 30.300 -0.033 0.000 0.871 68 R HN 0.279 nan 8.270 nan 0.000 0.458 69 V N -2.073 117.812 119.914 -0.047 0.000 3.235 69 V HA 0.007 4.128 4.120 0.002 0.000 0.259 69 V C 1.233 177.320 176.094 -0.013 0.000 1.133 69 V CA 0.995 63.257 62.300 -0.064 0.000 1.128 69 V CB -0.304 31.473 31.823 -0.077 0.000 0.757 69 V HN 0.065 nan 8.190 nan 0.000 0.469 70 N N 2.132 120.832 118.700 -0.001 0.000 2.060 70 N HA -0.105 4.636 4.740 0.002 0.000 0.195 70 N C -0.614 174.899 175.510 0.004 0.000 1.028 70 N CA 2.614 55.668 53.050 0.007 0.000 0.861 70 N CB -1.738 36.752 38.487 0.006 0.000 1.029 70 N HN 0.475 nan 8.380 nan 0.000 0.428 71 P HA 0.129 nan 4.420 nan 0.000 0.229 71 P C 0.555 177.861 177.300 0.011 0.000 1.160 71 P CA 0.630 63.732 63.100 0.002 0.000 0.777 71 P CB 0.144 31.845 31.700 0.001 0.000 0.814 72 C N -1.344 117.967 119.300 0.018 0.000 2.504 72 C HA 0.171 4.632 4.460 0.002 0.000 0.279 72 C C 1.023 176.069 174.990 0.093 0.000 1.358 72 C CA 0.036 59.094 59.018 0.066 0.000 1.747 72 C CB -0.568 27.194 27.740 0.036 0.000 2.037 72 C HN 0.091 nan 8.230 nan 0.000 0.503 73 I N 2.037 122.634 120.570 0.045 0.000 2.330 73 I HA 0.278 4.449 4.170 0.002 0.000 0.286 73 I C 1.300 177.400 176.117 -0.029 0.000 1.025 73 I CA 0.090 61.404 61.300 0.024 0.000 1.197 73 I CB 0.243 38.291 38.000 0.080 0.000 1.358 73 I HN 0.246 nan 8.210 nan 0.000 0.467 74 G N 4.522 113.260 108.800 -0.104 0.000 2.603 74 G HA2 0.361 4.323 3.960 0.002 0.000 0.214 74 G HA3 0.361 4.323 3.960 0.002 0.000 0.214 74 G C 0.605 175.451 174.900 -0.091 0.000 1.140 74 G CA 0.336 45.370 45.100 -0.110 0.000 0.800 74 G HN 0.733 nan 8.290 nan 0.000 0.533 75 G N -1.493 107.262 108.800 -0.076 0.000 2.698 75 G HA2 0.488 4.449 3.960 0.002 0.000 0.293 75 G HA3 0.488 4.449 3.960 0.002 0.000 0.293 75 G C -2.141 172.844 174.900 0.142 0.000 1.437 75 G CA -0.393 44.740 45.100 0.055 0.000 0.852 75 G HN 0.368 nan 8.290 nan 0.000 0.499 76 V N 1.271 121.332 119.914 0.245 0.000 2.623 76 V HA 0.444 4.565 4.120 0.002 0.000 0.304 76 V C -0.251 175.888 176.094 0.076 0.000 1.054 76 V CA -0.581 61.792 62.300 0.122 0.000 0.882 76 V CB 1.609 33.437 31.823 0.008 0.000 1.002 76 V HN 0.684 nan 8.190 nan 0.000 0.424 77 I N 5.701 126.306 120.570 0.058 0.000 2.342 77 I HA 0.484 4.655 4.170 0.002 0.000 0.291 77 I C -0.434 175.627 176.117 -0.093 0.000 1.010 77 I CA -0.226 61.035 61.300 -0.064 0.000 1.308 77 I CB 1.025 39.047 38.000 0.035 0.000 1.400 77 I HN 0.339 nan 8.210 nan 0.000 0.488 78 L N 5.271 126.401 121.223 -0.154 0.000 2.323 78 L HA 0.538 4.879 4.340 0.002 0.000 0.265 78 L C -0.547 176.308 176.870 -0.026 0.000 1.012 78 L CA -0.805 53.975 54.840 -0.101 0.000 0.820 78 L CB 2.125 44.090 42.059 -0.156 0.000 1.334 78 L HN 0.399 nan 8.230 nan 0.000 0.427 79 F N -0.269 119.624 119.950 -0.095 0.000 2.378 79 F HA 0.259 4.787 4.527 0.002 0.000 0.325 79 F C 1.437 177.245 175.800 0.014 0.000 1.097 79 F CA -0.110 57.872 58.000 -0.030 0.000 1.079 79 F CB 0.863 39.870 39.000 0.012 0.000 1.240 79 F HN 0.549 nan 8.300 nan 0.000 0.519 80 H N 1.736 120.295 119.070 -0.852 0.000 2.267 80 H HA -0.254 4.303 4.556 0.002 0.000 0.291 80 H C 2.168 177.383 175.328 -0.187 0.000 1.094 80 H CA 2.731 58.490 56.048 -0.481 0.000 1.227 80 H CB -0.134 29.317 29.762 -0.518 0.000 1.351 80 H HN 0.829 nan 8.280 nan 0.000 0.483 81 E N -0.993 119.115 120.200 -0.154 0.000 2.049 81 E HA -0.223 4.128 4.350 0.002 0.000 0.198 81 E C 1.984 178.677 176.600 0.156 0.000 1.007 81 E CA 2.174 58.666 56.400 0.153 0.000 0.809 81 E CB -0.131 29.751 29.700 0.305 0.000 0.749 81 E HN 0.634 nan 8.360 nan 0.000 0.450 82 T N 1.537 116.180 114.554 0.149 0.000 2.788 82 T HA -0.158 4.193 4.350 0.002 0.000 0.268 82 T C 1.790 176.549 174.700 0.098 0.000 1.044 82 T CA 1.021 63.229 62.100 0.179 0.000 1.139 82 T CB -0.287 68.639 68.868 0.097 0.000 0.867 82 T HN 0.142 nan 8.240 nan 0.000 0.454 83 L N 0.322 121.454 121.223 -0.151 0.000 2.261 83 L HA -0.061 4.280 4.340 0.002 0.000 0.216 83 L C 1.028 177.541 176.870 -0.596 0.000 1.114 83 L CA 1.614 56.204 54.840 -0.416 0.000 0.777 83 L CB -0.548 41.100 42.059 -0.686 0.000 0.910 83 L HN 0.300 nan 8.230 nan 0.000 0.440 84 Y N -1.223 119.037 120.300 -0.066 0.000 2.555 84 Y HA 0.345 4.896 4.550 0.002 0.000 0.259 84 Y C 0.868 176.732 175.900 -0.060 0.000 1.179 84 Y CA -0.631 57.427 58.100 -0.069 0.000 1.230 84 Y CB -0.118 38.284 38.460 -0.096 0.000 1.146 84 Y HN 0.246 nan 8.280 nan 0.000 0.526 85 Q N 0.472 120.285 119.800 0.021 0.000 2.180 85 Q HA 0.521 4.862 4.340 0.002 0.000 0.241 85 Q C -0.583 175.076 176.000 -0.569 0.000 0.970 85 Q CA -0.884 54.842 55.803 -0.127 0.000 0.919 85 Q CB 1.814 30.592 28.738 0.067 0.000 1.222 85 Q HN 0.123 nan 8.270 nan 0.000 0.482 86 K N -0.170 119.822 120.400 -0.679 0.000 2.435 86 K HA 0.663 4.984 4.320 0.002 0.000 0.251 86 K C -1.077 175.037 176.600 -0.810 0.000 0.954 86 K CA -0.713 55.117 56.287 -0.761 0.000 0.820 86 K CB 1.968 34.273 32.500 -0.325 0.000 1.292 86 K HN 0.633 nan 8.250 nan 0.000 0.436 87 A N 0.725 123.180 122.820 -0.608 0.000 2.280 87 A HA 0.106 4.427 4.320 0.002 0.000 0.268 87 A C 0.360 177.891 177.584 -0.089 0.000 1.111 87 A CA -0.137 51.786 52.037 -0.190 0.000 0.814 87 A CB 0.039 19.040 19.000 0.003 0.000 1.093 87 A HN 0.827 nan 8.150 nan 0.000 0.498 88 D N 0.076 120.477 120.400 0.001 0.000 2.265 88 D HA -0.138 4.503 4.640 0.002 0.000 0.208 88 D C 0.806 177.110 176.300 0.006 0.000 0.977 88 D CA 1.776 55.792 54.000 0.027 0.000 0.871 88 D CB -0.186 40.656 40.800 0.069 0.000 0.925 88 D HN 0.708 nan 8.370 nan 0.000 0.485 89 D N -1.241 119.155 120.400 -0.008 0.000 2.328 89 D HA 0.136 4.777 4.640 0.002 0.000 0.226 89 D C 1.545 177.829 176.300 -0.026 0.000 1.066 89 D CA 0.643 54.638 54.000 -0.009 0.000 0.861 89 D CB -0.106 40.692 40.800 -0.003 0.000 0.912 89 D HN 0.178 nan 8.370 nan 0.000 0.521 90 G N 0.254 109.024 108.800 -0.050 0.000 2.199 90 G HA2 -0.337 3.625 3.960 0.002 0.000 0.254 90 G HA3 -0.337 3.625 3.960 0.002 0.000 0.254 90 G C 0.315 175.164 174.900 -0.085 0.000 0.982 90 G CA -0.102 44.961 45.100 -0.063 0.000 0.632 90 G HN 0.451 nan 8.290 nan 0.000 0.529 91 R N 1.827 122.276 120.500 -0.086 0.000 2.389 91 R HA 0.364 4.705 4.340 0.002 0.000 0.295 91 R C -2.176 174.031 176.300 -0.155 0.000 1.075 91 R CA -1.338 54.712 56.100 -0.084 0.000 1.005 91 R CB 0.722 30.997 30.300 -0.041 0.000 0.987 91 R HN 0.203 nan 8.270 nan 0.000 0.452 92 P HA -0.060 nan 4.420 nan 0.000 0.269 92 P C 0.254 177.488 177.300 -0.110 0.000 1.209 92 P CA -0.013 62.978 63.100 -0.181 0.000 0.776 92 P CB 0.431 32.072 31.700 -0.099 0.000 0.876 93 F N 2.931 122.832 119.950 -0.082 0.000 2.154 93 F HA -0.110 4.418 4.527 0.002 0.000 0.301 93 F C -0.430 175.308 175.800 -0.104 0.000 1.087 93 F CA 1.604 59.545 58.000 -0.098 0.000 1.274 93 F CB -2.843 36.088 39.000 -0.116 0.000 1.009 93 F HN 0.384 nan 8.300 nan 0.000 0.485 94 P HA -0.206 nan 4.420 nan 0.000 0.217 94 P C 1.688 178.990 177.300 0.004 0.000 1.150 94 P CA 1.631 64.723 63.100 -0.013 0.000 0.832 94 P CB -0.165 31.490 31.700 -0.075 0.000 0.787 95 Q N -0.201 119.602 119.800 0.005 0.000 2.119 95 Q HA -0.113 4.229 4.340 0.002 0.000 0.201 95 Q C 1.837 177.850 176.000 0.021 0.000 0.972 95 Q CA 1.419 57.226 55.803 0.006 0.000 0.847 95 Q CB -0.453 28.282 28.738 -0.006 0.000 0.903 95 Q HN 0.009 nan 8.270 nan 0.000 0.433 96 V N 1.125 121.068 119.914 0.047 0.000 2.261 96 V HA -0.299 3.822 4.120 0.002 0.000 0.246 96 V C 2.325 178.440 176.094 0.036 0.000 1.047 96 V CA 1.849 64.183 62.300 0.057 0.000 1.015 96 V CB -0.526 31.373 31.823 0.128 0.000 0.642 96 V HN 0.397 nan 8.190 nan 0.000 0.446 97 I N -0.408 120.180 120.570 0.031 0.000 2.127 97 I HA -0.296 3.875 4.170 0.002 0.000 0.241 97 I C 2.590 178.717 176.117 0.018 0.000 1.075 97 I CA 1.820 63.127 61.300 0.012 0.000 1.334 97 I CB -0.477 37.522 38.000 -0.002 0.000 1.040 97 I HN 0.257 nan 8.210 nan 0.000 0.405 98 K N 0.618 121.029 120.400 0.018 0.000 2.097 98 K HA -0.158 4.163 4.320 0.002 0.000 0.206 98 K C 2.218 178.828 176.600 0.016 0.000 1.049 98 K CA 1.845 58.143 56.287 0.018 0.000 0.933 98 K CB -0.272 32.237 32.500 0.015 0.000 0.717 98 K HN 0.421 nan 8.250 nan 0.000 0.442 99 S N 1.055 116.764 115.700 0.015 0.000 2.474 99 S HA -0.091 4.380 4.470 0.002 0.000 0.235 99 S C 1.392 175.999 174.600 0.013 0.000 0.997 99 S CA 0.952 59.160 58.200 0.013 0.000 0.949 99 S CB -0.069 63.138 63.200 0.012 0.000 0.766 99 S HN 0.211 nan 8.310 nan 0.000 0.517 100 K N 0.609 121.017 120.400 0.015 0.000 2.410 100 K HA 0.335 4.656 4.320 0.002 0.000 0.200 100 K C 1.009 177.617 176.600 0.014 0.000 1.023 100 K CA 0.291 56.586 56.287 0.015 0.000 1.149 100 K CB 0.144 32.655 32.500 0.018 0.000 0.859 100 K HN 0.485 nan 8.250 nan 0.000 0.514 101 G N 1.024 109.832 108.800 0.013 0.000 2.136 101 G HA2 -0.232 3.729 3.960 0.002 0.000 0.242 101 G HA3 -0.232 3.729 3.960 0.002 0.000 0.242 101 G C 0.250 175.158 174.900 0.013 0.000 0.989 101 G CA -0.111 44.996 45.100 0.011 0.000 0.682 101 G HN 0.475 nan 8.290 nan 0.000 0.522 102 G N -1.205 107.607 108.800 0.021 0.000 2.410 102 G HA2 0.707 4.668 3.960 0.002 0.000 0.330 102 G HA3 0.707 4.668 3.960 0.002 0.000 0.330 102 G C -0.132 174.800 174.900 0.054 0.000 1.142 102 G CA -0.140 44.978 45.100 0.030 0.000 0.902 102 G HN 0.853 nan 8.290 nan 0.000 0.491 103 V N 0.730 120.697 119.914 0.089 0.000 2.567 103 V HA 0.308 4.429 4.120 0.002 0.000 0.289 103 V C 0.253 176.506 176.094 0.266 0.000 1.049 103 V CA -0.615 61.784 62.300 0.164 0.000 0.969 103 V CB 1.616 33.541 31.823 0.170 0.000 0.995 103 V HN 0.467 nan 8.190 nan 0.000 0.471 104 V N 3.501 123.502 119.914 0.146 0.000 2.432 104 V HA 0.688 4.809 4.120 0.002 0.000 0.275 104 V C 0.744 176.597 176.094 -0.402 0.000 1.043 104 V CA 0.007 62.282 62.300 -0.042 0.000 0.925 104 V CB 1.248 33.015 31.823 -0.093 0.000 0.985 104 V HN 1.019 nan 8.190 nan 0.000 0.466 105 G N 3.635 111.922 108.800 -0.854 0.000 2.453 105 G HA2 0.728 4.689 3.960 0.002 0.000 0.323 105 G HA3 0.728 4.689 3.960 0.002 0.000 0.323 105 G C -1.546 172.879 174.900 -0.791 0.000 1.198 105 G CA -0.540 43.522 45.100 -1.729 0.000 0.959 105 G HN 0.592 nan 8.290 nan 0.000 0.482 106 I N 0.130 120.307 120.570 -0.654 0.000 2.534 106 I HA 0.422 4.593 4.170 0.002 0.000 0.288 106 I C -0.233 175.711 176.117 -0.289 0.000 1.077 106 I CA -1.214 59.792 61.300 -0.490 0.000 1.051 106 I CB 1.957 39.495 38.000 -0.769 0.000 1.234 106 I HN 0.346 nan 8.210 nan 0.000 0.425 107 K N 6.338 126.641 120.400 -0.162 0.000 2.322 107 K HA 0.306 4.627 4.320 0.002 0.000 0.283 107 K C 0.339 176.935 176.600 -0.006 0.000 1.042 107 K CA 0.177 56.447 56.287 -0.029 0.000 0.958 107 K CB 1.004 33.537 32.500 0.055 0.000 0.984 107 K HN 0.638 nan 8.250 nan 0.000 0.473 108 V N 0.037 119.990 119.914 0.065 0.000 3.502 108 V HA 0.090 4.211 4.120 0.002 0.000 0.288 108 V C 0.186 176.315 176.094 0.058 0.000 1.461 108 V CA -0.034 62.362 62.300 0.160 0.000 1.029 108 V CB -0.375 31.656 31.823 0.346 0.000 0.843 108 V HN 0.791 nan 8.190 nan 0.000 0.438 109 D N 0.777 121.038 120.400 -0.231 0.000 2.360 109 D HA 0.221 4.863 4.640 0.002 0.000 0.242 109 D C 0.235 176.296 176.300 -0.399 0.000 1.184 109 D CA -0.278 53.257 54.000 -0.775 0.000 0.930 109 D CB 0.783 40.739 40.800 -1.407 0.000 1.161 109 D HN 0.225 nan 8.370 nan 0.000 0.447 110 K N 0.489 120.638 120.400 -0.418 0.000 2.861 110 K HA 0.428 4.749 4.320 0.002 0.000 0.210 110 K C 0.052 176.538 176.600 -0.190 0.000 1.112 110 K CA -0.291 55.882 56.287 -0.191 0.000 1.076 110 K CB 0.547 32.986 32.500 -0.101 0.000 0.853 110 K HN 0.743 nan 8.250 nan 0.000 0.463 111 G N 0.655 109.297 108.800 -0.263 0.000 2.781 111 G HA2 -0.235 3.726 3.960 0.002 0.000 0.683 111 G HA3 -0.235 3.726 3.960 0.002 0.000 0.683 111 G C -0.262 174.525 174.900 -0.188 0.000 1.390 111 G CA -0.542 44.439 45.100 -0.198 0.000 0.850 111 G HN 0.215 nan 8.290 nan 0.000 0.557 112 V N -1.633 118.202 119.914 -0.131 0.000 2.953 112 V HA 0.874 4.995 4.120 0.002 0.000 0.304 112 V C 1.000 177.062 176.094 -0.054 0.000 1.073 112 V CA 0.140 62.388 62.300 -0.087 0.000 1.064 112 V CB 1.214 32.999 31.823 -0.063 0.000 1.047 112 V HN 2.267 nan 8.190 nan 0.000 0.478 113 V N -0.568 119.329 119.914 -0.028 0.000 2.925 113 V HA 0.734 4.855 4.120 0.002 0.000 0.311 113 V C -2.764 173.330 176.094 -0.001 0.000 1.104 113 V CA -2.196 60.097 62.300 -0.012 0.000 0.954 113 V CB 1.835 33.657 31.823 -0.003 0.000 1.022 113 V HN 0.899 nan 8.190 nan 0.000 0.427 114 P HA 0.318 nan 4.420 nan 0.000 0.276 114 P C -0.733 176.575 177.300 0.014 0.000 1.230 114 P CA -0.103 63.002 63.100 0.007 0.000 0.776 114 P CB 1.160 32.863 31.700 0.005 0.000 0.888 115 L N 2.754 123.987 121.223 0.017 0.000 2.260 115 L HA 0.380 4.721 4.340 0.002 0.000 0.289 115 L C 1.070 177.952 176.870 0.020 0.000 1.057 115 L CA -0.793 54.060 54.840 0.021 0.000 0.811 115 L CB 0.854 42.928 42.059 0.024 0.000 1.184 115 L HN 0.424 nan 8.230 nan 0.000 0.429 116 A N 2.651 125.482 122.820 0.019 0.000 2.462 116 A HA 0.471 4.792 4.320 0.002 0.000 0.243 116 A C 1.233 178.828 177.584 0.020 0.000 1.076 116 A CA 0.625 52.673 52.037 0.018 0.000 0.773 116 A CB 0.175 19.184 19.000 0.016 0.000 1.010 116 A HN 1.110 nan 8.150 nan 0.000 0.493 117 G N 0.981 109.793 108.800 0.020 0.000 2.157 117 G HA2 -0.119 3.842 3.960 0.002 0.000 0.248 117 G HA3 -0.119 3.842 3.960 0.002 0.000 0.248 117 G C 0.452 175.369 174.900 0.028 0.000 0.979 117 G CA 1.169 46.282 45.100 0.022 0.000 0.650 117 G HN 2.218 nan 8.290 nan 0.000 0.529 118 T N -2.678 111.894 114.554 0.030 0.000 2.940 118 T HA 0.569 4.920 4.350 0.002 0.000 0.288 118 T C 0.056 174.781 174.700 0.041 0.000 1.045 118 T CA -0.109 62.013 62.100 0.038 0.000 1.018 118 T CB 1.904 70.793 68.868 0.034 0.000 1.151 118 T HN 0.270 nan 8.240 nan 0.000 0.529 119 N N 0.185 118.916 118.700 0.052 0.000 2.968 119 N HA 0.340 5.081 4.740 0.002 0.000 0.271 119 N C 1.187 176.715 175.510 0.029 0.000 1.174 119 N CA 0.256 53.333 53.050 0.045 0.000 1.096 119 N CB -0.813 37.708 38.487 0.056 0.000 1.403 119 N HN 1.154 nan 8.380 nan 0.000 0.522 120 G N 1.487 110.301 108.800 0.023 0.000 2.179 120 G HA2 -0.285 3.676 3.960 0.002 0.000 0.257 120 G HA3 -0.285 3.676 3.960 0.002 0.000 0.257 120 G C -0.152 174.757 174.900 0.015 0.000 1.010 120 G CA 0.146 45.255 45.100 0.016 0.000 0.736 120 G HN 0.613 nan 8.290 nan 0.000 0.513 121 E N 0.062 120.274 120.200 0.020 0.000 2.314 121 E HA 0.611 4.963 4.350 0.002 0.000 0.262 121 E C 0.750 177.360 176.600 0.016 0.000 1.093 121 E CA 0.251 56.662 56.400 0.019 0.000 0.908 121 E CB 0.966 30.681 29.700 0.026 0.000 1.091 121 E HN 0.463 nan 8.360 nan 0.000 0.425 122 T N -1.980 112.582 114.554 0.014 0.000 2.865 122 T HA 0.554 4.905 4.350 0.002 0.000 0.294 122 T C -0.256 174.458 174.700 0.022 0.000 1.119 122 T CA -0.791 61.317 62.100 0.013 0.000 1.007 122 T CB 1.991 70.859 68.868 -0.000 0.000 1.225 122 T HN 0.392 nan 8.240 nan 0.000 0.515 123 T N -0.622 113.949 114.554 0.028 0.000 2.742 123 T HA 0.725 5.077 4.350 0.002 0.000 0.282 123 T C -1.098 173.631 174.700 0.048 0.000 1.025 123 T CA -0.429 61.703 62.100 0.054 0.000 1.020 123 T CB 1.695 70.603 68.868 0.067 0.000 1.317 123 T HN 0.870 nan 8.240 nan 0.000 0.538 124 T N 1.872 116.490 114.554 0.107 0.000 2.876 124 T HA 0.576 4.927 4.350 0.002 0.000 0.289 124 T C -0.802 173.964 174.700 0.110 0.000 1.014 124 T CA -0.728 61.383 62.100 0.020 0.000 0.986 124 T CB 1.611 70.423 68.868 -0.093 0.000 1.021 124 T HN 0.733 nan 8.240 nan 0.000 0.458 125 Q N 0.559 120.316 119.800 -0.072 0.000 2.240 125 Q HA 0.777 5.118 4.340 0.002 0.000 0.260 125 Q C 0.457 176.378 176.000 -0.131 0.000 1.018 125 Q CA -1.020 54.800 55.803 0.029 0.000 0.898 125 Q CB 1.547 30.291 28.738 0.010 0.000 1.301 125 Q HN 0.870 nan 8.270 nan 0.000 0.469 126 G N -0.268 108.614 108.800 0.138 0.000 2.507 126 G HA2 -0.153 3.808 3.960 0.002 0.000 0.205 126 G HA3 -0.153 3.808 3.960 0.002 0.000 0.205 126 G C 0.381 175.543 174.900 0.436 0.000 0.996 126 G CA 0.008 45.200 45.100 0.153 0.000 0.776 126 G HN 0.489 nan 8.290 nan 0.000 0.532 127 L N 0.725 122.211 121.223 0.438 0.000 2.313 127 L HA 0.178 4.519 4.340 0.002 0.000 0.214 127 L C 0.459 177.433 176.870 0.173 0.000 1.119 127 L CA 0.308 55.318 54.840 0.283 0.000 0.809 127 L CB -0.279 41.883 42.059 0.172 0.000 0.933 127 L HN 0.054 nan 8.230 nan 0.000 0.449 128 D N 1.350 121.835 120.400 0.142 0.000 2.412 128 D HA 0.207 4.848 4.640 0.002 0.000 0.257 128 D C 1.262 177.610 176.300 0.080 0.000 1.217 128 D CA 1.131 55.185 54.000 0.090 0.000 0.897 128 D CB 0.785 41.626 40.800 0.068 0.000 1.132 128 D HN 0.287 nan 8.370 nan 0.000 0.493 129 G N 2.102 110.938 108.800 0.061 0.000 2.166 129 G HA2 -0.352 3.609 3.960 0.002 0.000 0.260 129 G HA3 -0.352 3.609 3.960 0.002 0.000 0.260 129 G C 1.026 175.964 174.900 0.063 0.000 0.986 129 G CA 0.521 45.648 45.100 0.045 0.000 0.683 129 G HN 0.513 nan 8.290 nan 0.000 0.527 130 L N 1.153 122.438 121.223 0.104 0.000 2.079 130 L HA 0.080 4.421 4.340 0.002 0.000 0.210 130 L C 2.729 179.664 176.870 0.108 0.000 1.081 130 L CA 3.095 58.023 54.840 0.147 0.000 0.752 130 L CB -0.817 41.366 42.059 0.206 0.000 0.896 130 L HN 0.393 nan 8.230 nan 0.000 0.433 131 S N -0.853 114.890 115.700 0.071 0.000 2.356 131 S HA -0.213 4.259 4.470 0.002 0.000 0.223 131 S C 1.856 176.476 174.600 0.033 0.000 1.032 131 S CA 1.565 59.795 58.200 0.049 0.000 1.005 131 S CB -0.210 63.010 63.200 0.033 0.000 0.867 131 S HN 0.595 nan 8.310 nan 0.000 0.449 132 E N 0.937 121.146 120.200 0.015 0.000 2.077 132 E HA -0.022 4.329 4.350 0.002 0.000 0.193 132 E C 2.353 178.924 176.600 -0.047 0.000 0.989 132 E CA 0.979 57.372 56.400 -0.012 0.000 0.800 132 E CB -0.191 29.497 29.700 -0.020 0.000 0.746 132 E HN 0.458 nan 8.360 nan 0.000 0.452 133 R N -0.299 120.171 120.500 -0.051 0.000 2.081 133 R HA -0.095 4.246 4.340 0.002 0.000 0.235 133 R C 2.390 178.607 176.300 -0.138 0.000 1.131 133 R CA 1.416 57.410 56.100 -0.176 0.000 0.960 133 R CB -0.690 29.575 30.300 -0.058 0.000 0.856 133 R HN 0.254 nan 8.270 nan 0.000 0.436 134 C N 0.081 119.433 119.300 0.087 0.000 2.429 134 C HA -0.091 4.370 4.460 0.002 0.000 0.277 134 C C 2.946 178.003 174.990 0.110 0.000 1.262 134 C CA 0.852 59.980 59.018 0.183 0.000 1.733 134 C CB -0.941 26.887 27.740 0.146 0.000 2.010 134 C HN 0.612 nan 8.230 nan 0.000 0.483 135 A N -0.331 122.516 122.820 0.044 0.000 1.933 135 A HA -0.244 4.077 4.320 0.002 0.000 0.218 135 A C 2.051 179.649 177.584 0.022 0.000 1.175 135 A CA 2.156 54.212 52.037 0.031 0.000 0.628 135 A CB -0.621 18.387 19.000 0.012 0.000 0.814 135 A HN 0.603 nan 8.150 nan 0.000 0.444 136 Q N -1.235 118.545 119.800 -0.032 0.000 2.046 136 Q HA -0.142 4.199 4.340 0.002 0.000 0.200 136 Q C 1.718 177.741 176.000 0.038 0.000 0.975 136 Q CA 1.866 57.641 55.803 -0.047 0.000 0.836 136 Q CB -0.569 28.077 28.738 -0.153 0.000 0.896 136 Q HN 0.670 nan 8.270 nan 0.000 0.428 137 Y N 0.418 120.761 120.300 0.072 0.000 2.224 137 Y HA -0.156 4.395 4.550 0.002 0.000 0.289 137 Y C 2.203 178.104 175.900 0.002 0.000 1.146 137 Y CA 1.527 59.648 58.100 0.035 0.000 1.182 137 Y CB -0.582 37.891 38.460 0.022 0.000 0.983 137 Y HN 0.129 nan 8.280 nan 0.000 0.524 138 K N 0.958 121.463 120.400 0.175 0.000 2.009 138 K HA -0.173 4.148 4.320 0.002 0.000 0.210 138 K C 1.848 178.491 176.600 0.072 0.000 1.049 138 K CA 1.778 58.124 56.287 0.098 0.000 0.929 138 K CB -0.222 32.325 32.500 0.079 0.000 0.714 138 K HN 0.160 nan 8.250 nan 0.000 0.440 139 K N 0.215 120.656 120.400 0.068 0.000 2.152 139 K HA -0.121 4.200 4.320 0.002 0.000 0.206 139 K C 0.783 177.417 176.600 0.056 0.000 1.048 139 K CA 1.483 57.801 56.287 0.052 0.000 0.933 139 K CB -0.093 32.434 32.500 0.045 0.000 0.721 139 K HN 0.257 nan 8.250 nan 0.000 0.447 140 D N -0.647 119.801 120.400 0.080 0.000 2.325 140 D HA 0.063 4.704 4.640 0.002 0.000 0.234 140 D C 0.898 177.193 176.300 -0.008 0.000 1.122 140 D CA 0.586 54.622 54.000 0.059 0.000 0.850 140 D CB 0.747 41.622 40.800 0.125 0.000 0.921 140 D HN 0.439 nan 8.370 nan 0.000 0.513 141 G N 0.191 108.994 108.800 0.005 0.000 2.179 141 G HA2 -0.172 3.789 3.960 0.002 0.000 0.220 141 G HA3 -0.172 3.789 3.960 0.002 0.000 0.220 141 G C 0.498 175.377 174.900 -0.034 0.000 0.990 141 G CA -0.022 45.067 45.100 -0.018 0.000 0.646 141 G HN 0.577 nan 8.290 nan 0.000 0.517 142 A N 0.060 122.856 122.820 -0.040 0.000 2.327 142 A HA 0.672 4.993 4.320 0.002 0.000 0.283 142 A C 0.696 178.271 177.584 -0.015 0.000 1.127 142 A CA 0.423 52.404 52.037 -0.093 0.000 0.810 142 A CB 0.605 19.500 19.000 -0.175 0.000 1.066 142 A HN 0.108 nan 8.150 nan 0.000 0.492 143 D N 0.135 120.544 120.400 0.016 0.000 2.479 143 D HA 0.210 4.851 4.640 0.002 0.000 0.216 143 D C -0.368 176.063 176.300 0.217 0.000 1.110 143 D CA 0.846 54.919 54.000 0.121 0.000 0.841 143 D CB 0.444 41.338 40.800 0.157 0.000 1.040 143 D HN 0.546 nan 8.370 nan 0.000 0.505 144 F N 0.091 120.042 119.950 0.001 0.000 2.664 144 F HA 0.801 5.329 4.527 0.002 0.000 0.317 144 F C -1.380 174.434 175.800 0.024 0.000 1.108 144 F CA -1.530 56.476 58.000 0.010 0.000 0.957 144 F CB 1.206 40.205 39.000 -0.002 0.000 1.365 144 F HN -0.188 nan 8.300 nan 0.000 0.475 145 A N 1.435 124.371 122.820 0.193 0.000 2.532 145 A HA 0.824 5.145 4.320 0.002 0.000 0.290 145 A C -1.668 176.117 177.584 0.335 0.000 1.143 145 A CA -0.987 51.129 52.037 0.133 0.000 0.728 145 A CB 2.146 21.296 19.000 0.250 0.000 1.317 145 A HN 0.886 nan 8.150 nan 0.000 0.414 146 K N 0.439 120.990 120.400 0.253 0.000 2.464 146 K HA 0.454 4.775 4.320 0.002 0.000 0.253 146 K C -2.232 174.422 176.600 0.090 0.000 0.933 146 K CA -0.452 55.968 56.287 0.222 0.000 0.801 146 K CB 1.960 34.541 32.500 0.134 0.000 1.271 146 K HN 0.754 nan 8.250 nan 0.000 0.430 147 W N 5.515 126.618 121.300 -0.328 0.000 2.968 147 W HA 0.346 5.007 4.660 0.002 0.000 0.337 147 W C -1.730 174.603 176.519 -0.311 0.000 1.060 147 W CA -0.583 56.427 57.345 -0.559 0.000 1.240 147 W CB 1.277 29.828 29.460 -1.514 0.000 1.370 147 W HN 0.655 nan 8.180 nan 0.000 0.459 148 R N 5.303 125.683 120.500 -0.200 0.000 2.295 148 R HA 0.609 4.950 4.340 0.002 0.000 0.324 148 R C -1.167 175.087 176.300 -0.077 0.000 0.968 148 R CA 0.004 56.056 56.100 -0.080 0.000 0.837 148 R CB 0.799 31.041 30.300 -0.096 0.000 1.133 148 R HN 0.434 nan 8.270 nan 0.000 0.450 149 C N 3.974 123.309 119.300 0.058 0.000 2.391 149 C HA 0.620 5.081 4.460 0.002 0.000 0.339 149 C C -0.475 174.529 174.990 0.022 0.000 1.205 149 C CA -0.531 58.526 59.018 0.065 0.000 1.937 149 C CB 1.529 29.344 27.740 0.125 0.000 2.341 149 C HN 0.574 nan 8.230 nan 0.000 0.516 150 V N 4.463 124.383 119.914 0.009 0.000 2.540 150 V HA 0.591 4.712 4.120 0.002 0.000 0.302 150 V C -0.393 175.706 176.094 0.009 0.000 1.035 150 V CA -0.332 61.970 62.300 0.003 0.000 0.873 150 V CB 1.441 33.257 31.823 -0.012 0.000 0.992 150 V HN 0.690 nan 8.190 nan 0.000 0.428 151 L N 3.726 124.955 121.223 0.010 0.000 2.354 151 L HA 0.724 5.065 4.340 0.002 0.000 0.264 151 L C -0.498 176.375 176.870 0.006 0.000 1.008 151 L CA -0.740 54.106 54.840 0.009 0.000 0.819 151 L CB 2.516 44.580 42.059 0.008 0.000 1.339 151 L HN 0.555 nan 8.230 nan 0.000 0.420 152 K N 1.797 122.199 120.400 0.003 0.000 2.422 152 K HA 0.512 4.833 4.320 0.002 0.000 0.251 152 K C -1.334 175.254 176.600 -0.020 0.000 0.933 152 K CA -0.764 55.523 56.287 -0.000 0.000 0.798 152 K CB 1.931 34.438 32.500 0.012 0.000 1.238 152 K HN 0.351 nan 8.250 nan 0.000 0.428 153 I N 3.403 123.934 120.570 -0.065 0.000 2.352 153 I HA 0.353 4.524 4.170 0.002 0.000 0.290 153 I C 0.803 176.895 176.117 -0.042 0.000 1.036 153 I CA 0.135 61.356 61.300 -0.132 0.000 1.336 153 I CB 0.191 37.901 38.000 -0.483 0.000 1.407 153 I HN 0.838 nan 8.210 nan 0.000 0.497 154 G N 4.794 113.583 108.800 -0.019 0.000 2.782 154 G HA2 0.380 4.341 3.960 0.002 0.000 0.304 154 G HA3 0.380 4.341 3.960 0.002 0.000 0.304 154 G C 0.356 175.235 174.900 -0.035 0.000 1.315 154 G CA -0.328 44.765 45.100 -0.010 0.000 0.791 154 G HN 0.487 nan 8.290 nan 0.000 0.519 155 E N -0.557 119.573 120.200 -0.117 0.000 2.070 155 E HA -0.142 4.209 4.350 0.002 0.000 0.197 155 E C 0.690 177.209 176.600 -0.135 0.000 1.004 155 E CA 1.607 57.868 56.400 -0.231 0.000 0.805 155 E CB -0.101 29.280 29.700 -0.531 0.000 0.744 155 E HN 0.630 nan 8.360 nan 0.000 0.451 156 H N -0.737 118.346 119.070 0.021 0.000 2.575 156 H HA 0.193 4.750 4.556 0.002 0.000 0.256 156 H C -0.519 174.823 175.328 0.023 0.000 1.162 156 H CA -0.257 55.804 56.048 0.022 0.000 0.969 156 H CB 0.729 30.503 29.762 0.020 0.000 1.796 156 H HN 0.015 nan 8.280 nan 0.000 0.607 157 T N -2.018 112.594 114.554 0.096 0.000 2.906 157 T HA 0.402 4.753 4.350 0.002 0.000 0.295 157 T C -3.151 171.573 174.700 0.041 0.000 1.061 157 T CA -2.637 59.501 62.100 0.062 0.000 1.000 157 T CB 2.785 71.676 68.868 0.037 0.000 1.103 157 T HN -0.202 nan 8.240 nan 0.000 0.486 158 P HA 0.272 nan 4.420 nan 0.000 0.276 158 P C 0.024 177.356 177.300 0.053 0.000 1.230 158 P CA -0.303 62.819 63.100 0.037 0.000 0.776 158 P CB 0.596 32.310 31.700 0.023 0.000 0.888 159 S N 2.064 117.795 115.700 0.051 0.000 2.645 159 S HA 0.445 4.916 4.470 0.002 0.000 0.266 159 S C 1.478 176.102 174.600 0.039 0.000 1.258 159 S CA -0.038 58.193 58.200 0.052 0.000 0.990 159 S CB 0.699 63.929 63.200 0.050 0.000 0.967 159 S HN 0.422 nan 8.310 nan 0.000 0.556 160 A N 0.740 123.582 122.820 0.036 0.000 1.908 160 A HA -0.066 4.255 4.320 0.002 0.000 0.218 160 A C 2.054 179.652 177.584 0.024 0.000 1.181 160 A CA 1.734 53.788 52.037 0.028 0.000 0.627 160 A CB -1.133 17.882 19.000 0.026 0.000 0.818 160 A HN 0.979 nan 8.150 nan 0.000 0.445 161 L N -0.239 120.999 121.223 0.024 0.000 2.017 161 L HA -0.071 4.270 4.340 0.002 0.000 0.208 161 L C 2.646 179.530 176.870 0.024 0.000 1.073 161 L CA 2.366 57.220 54.840 0.023 0.000 0.745 161 L CB -0.837 41.237 42.059 0.024 0.000 0.894 161 L HN 0.334 nan 8.230 nan 0.000 0.432 162 A N -0.182 122.653 122.820 0.026 0.000 1.908 162 A HA -0.192 4.129 4.320 0.002 0.000 0.218 162 A C 2.281 179.877 177.584 0.020 0.000 1.181 162 A CA 2.225 54.277 52.037 0.025 0.000 0.627 162 A CB -0.924 18.092 19.000 0.027 0.000 0.818 162 A HN 0.547 nan 8.150 nan 0.000 0.445 163 I N -1.064 119.516 120.570 0.017 0.000 2.202 163 I HA -0.252 3.919 4.170 0.002 0.000 0.242 163 I C 2.766 178.885 176.117 0.003 0.000 1.091 163 I CA 1.556 62.860 61.300 0.007 0.000 1.368 163 I CB -0.335 37.667 38.000 0.004 0.000 1.058 163 I HN 0.381 nan 8.210 nan 0.000 0.410 164 M N 0.979 120.584 119.600 0.009 0.000 2.086 164 M HA -0.242 4.239 4.480 0.002 0.000 0.261 164 M C 2.221 178.527 176.300 0.010 0.000 1.067 164 M CA 2.134 57.440 55.300 0.010 0.000 1.116 164 M CB -0.741 31.868 32.600 0.015 0.000 1.348 164 M HN 0.169 nan 8.290 nan 0.000 0.407 165 E N 0.719 120.929 120.200 0.017 0.000 2.051 165 E HA -0.162 4.189 4.350 0.002 0.000 0.192 165 E C 1.659 178.270 176.600 0.019 0.000 0.991 165 E CA 1.950 58.364 56.400 0.022 0.000 0.799 165 E CB -0.543 29.176 29.700 0.031 0.000 0.748 165 E HN 0.566 nan 8.360 nan 0.000 0.449 166 N N 0.125 118.839 118.700 0.022 0.000 2.166 166 N HA -0.134 4.607 4.740 0.002 0.000 0.186 166 N C 1.681 177.182 175.510 -0.014 0.000 1.019 166 N CA 1.358 54.427 53.050 0.030 0.000 0.856 166 N CB -0.249 38.259 38.487 0.035 0.000 0.993 166 N HN 0.324 nan 8.380 nan 0.000 0.426 167 A N 1.370 124.169 122.820 -0.034 0.000 1.902 167 A HA -0.170 4.151 4.320 0.002 0.000 0.217 167 A C 2.132 179.649 177.584 -0.112 0.000 1.181 167 A CA 1.606 53.597 52.037 -0.077 0.000 0.623 167 A CB -0.745 18.220 19.000 -0.059 0.000 0.818 167 A HN 0.301 nan 8.150 nan 0.000 0.443 168 N N -0.426 118.229 118.700 -0.075 0.000 2.084 168 N HA -0.126 4.615 4.740 0.002 0.000 0.190 168 N C 1.536 176.916 175.510 -0.218 0.000 1.030 168 N CA 1.556 54.542 53.050 -0.107 0.000 0.849 168 N CB -0.298 38.190 38.487 0.003 0.000 1.012 168 N HN 0.145 nan 8.380 nan 0.000 0.423 169 V N 0.310 120.142 119.914 -0.136 0.000 2.515 169 V HA -0.070 4.051 4.120 0.002 0.000 0.250 169 V C 1.992 177.845 176.094 -0.401 0.000 1.058 169 V CA 1.159 63.348 62.300 -0.185 0.000 1.064 169 V CB -0.338 31.495 31.823 0.017 0.000 0.675 169 V HN 0.355 nan 8.190 nan 0.000 0.461 170 L N -0.158 120.873 121.223 -0.321 0.000 2.093 170 L HA -0.092 4.249 4.340 0.002 0.000 0.208 170 L C 2.701 179.393 176.870 -0.296 0.000 1.085 170 L CA 1.537 56.171 54.840 -0.343 0.000 0.755 170 L CB -0.687 41.265 42.059 -0.179 0.000 0.904 170 L HN 0.422 nan 8.230 nan 0.000 0.435 171 A N -0.435 122.156 122.820 -0.381 0.000 1.898 171 A HA -0.159 4.162 4.320 0.002 0.000 0.216 171 A C 2.355 179.620 177.584 -0.532 0.000 1.181 171 A CA 1.067 52.815 52.037 -0.483 0.000 0.620 171 A CB -0.336 18.233 19.000 -0.718 0.000 0.819 171 A HN 0.210 nan 8.150 nan 0.000 0.442 172 R N -1.249 118.911 120.500 -0.567 0.000 2.073 172 R HA -0.168 4.173 4.340 0.002 0.000 0.234 172 R C 2.101 178.235 176.300 -0.277 0.000 1.134 172 R CA 1.863 57.757 56.100 -0.344 0.000 0.952 172 R CB -1.209 28.947 30.300 -0.239 0.000 0.850 172 R HN 0.796 nan 8.270 nan 0.000 0.433 173 Y N 0.993 120.959 120.300 -0.556 0.000 2.181 173 Y HA -0.172 4.379 4.550 0.002 0.000 0.288 173 Y C 2.165 177.892 175.900 -0.288 0.000 1.146 173 Y CA 1.464 59.229 58.100 -0.559 0.000 1.164 173 Y CB -0.535 37.236 38.460 -1.149 0.000 0.982 173 Y HN 0.043 nan 8.280 nan 0.000 0.515 174 A N -0.307 122.119 122.820 -0.657 0.000 1.902 174 A HA -0.203 4.118 4.320 0.002 0.000 0.217 174 A C 2.534 179.922 177.584 -0.326 0.000 1.181 174 A CA 1.989 53.667 52.037 -0.600 0.000 0.623 174 A CB -1.509 17.296 19.000 -0.326 0.000 0.818 174 A HN 0.568 nan 8.150 nan 0.000 0.443 175 S N -0.411 115.163 115.700 -0.210 0.000 2.359 175 S HA -0.137 4.334 4.470 0.002 0.000 0.224 175 S C 1.907 176.461 174.600 -0.077 0.000 1.035 175 S CA 1.567 59.718 58.200 -0.083 0.000 1.018 175 S CB -0.508 62.683 63.200 -0.014 0.000 0.876 175 S HN 0.489 nan 8.310 nan 0.000 0.448 176 I N 0.719 121.227 120.570 -0.104 0.000 2.252 176 I HA -0.187 3.985 4.170 0.002 0.000 0.245 176 I C 2.588 178.668 176.117 -0.062 0.000 1.102 176 I CA 0.772 62.040 61.300 -0.054 0.000 1.385 176 I CB -0.564 37.423 38.000 -0.022 0.000 1.064 176 I HN 0.414 nan 8.210 nan 0.000 0.414 177 C N 0.552 119.762 119.300 -0.151 0.000 2.413 177 C HA -0.205 4.257 4.460 0.002 0.000 0.277 177 C C 2.850 177.806 174.990 -0.057 0.000 1.228 177 C CA 1.047 59.992 59.018 -0.122 0.000 1.731 177 C CB -1.119 26.449 27.740 -0.288 0.000 2.042 177 C HN 0.519 nan 8.230 nan 0.000 0.468 178 Q N -0.319 119.441 119.800 -0.068 0.000 2.291 178 Q HA -0.180 4.161 4.340 0.002 0.000 0.206 178 Q C 2.158 178.160 176.000 0.004 0.000 0.976 178 Q CA 0.927 56.726 55.803 -0.007 0.000 0.875 178 Q CB -0.237 28.513 28.738 0.020 0.000 0.927 178 Q HN 0.672 nan 8.270 nan 0.000 0.450 179 Q N 0.116 119.914 119.800 -0.003 0.000 2.369 179 Q HA -0.004 4.337 4.340 0.002 0.000 0.206 179 Q C 0.665 176.671 176.000 0.011 0.000 0.963 179 Q CA 0.727 56.532 55.803 0.004 0.000 0.894 179 Q CB 0.227 28.969 28.738 0.006 0.000 0.965 179 Q HN 0.401 nan 8.270 nan 0.000 0.475 180 N N -0.756 117.954 118.700 0.017 0.000 2.282 180 N HA 0.118 4.859 4.740 0.002 0.000 0.240 180 N C 0.349 175.882 175.510 0.038 0.000 1.182 180 N CA 0.584 53.652 53.050 0.030 0.000 0.874 180 N CB 1.439 39.952 38.487 0.042 0.000 1.126 180 N HN 0.236 nan 8.380 nan 0.000 0.516 181 G N 1.396 110.217 108.800 0.034 0.000 2.160 181 G HA2 -0.270 3.691 3.960 0.002 0.000 0.251 181 G HA3 -0.270 3.691 3.960 0.002 0.000 0.251 181 G C -0.003 174.934 174.900 0.061 0.000 1.008 181 G CA 0.023 45.150 45.100 0.044 0.000 0.724 181 G HN 0.356 nan 8.290 nan 0.000 0.514 182 I N 0.618 121.222 120.570 0.057 0.000 2.354 182 I HA 0.337 4.508 4.170 0.002 0.000 0.292 182 I C 0.622 176.779 176.117 0.068 0.000 0.989 182 I CA -1.129 60.216 61.300 0.075 0.000 1.188 182 I CB 1.941 39.986 38.000 0.075 0.000 1.342 182 I HN -0.148 nan 8.210 nan 0.000 0.457 183 V N 9.067 129.051 119.914 0.118 0.000 2.470 183 V HA 0.161 4.282 4.120 0.002 0.000 0.276 183 V C -1.917 174.242 176.094 0.108 0.000 1.040 183 V CA -1.136 61.222 62.300 0.097 0.000 1.008 183 V CB 0.668 32.549 31.823 0.096 0.000 0.990 183 V HN 0.565 nan 8.190 nan 0.000 0.477 184 P HA 0.393 nan 4.420 nan 0.000 0.292 184 P C -0.669 176.701 177.300 0.117 0.000 1.287 184 P CA -0.372 62.718 63.100 -0.016 0.000 0.800 184 P CB 1.341 32.767 31.700 -0.456 0.000 0.945 185 I N 3.707 124.448 120.570 0.284 0.000 2.312 185 I HA 0.161 4.332 4.170 0.002 0.000 0.291 185 I C 0.351 176.622 176.117 0.257 0.000 1.031 185 I CA -0.927 60.487 61.300 0.191 0.000 1.293 185 I CB 1.491 39.608 38.000 0.195 0.000 1.403 185 I HN 0.018 nan 8.210 nan 0.000 0.484 186 V N 6.771 126.767 119.914 0.137 0.000 2.389 186 V HA 0.121 4.242 4.120 0.002 0.000 0.264 186 V C 0.383 176.505 176.094 0.046 0.000 1.049 186 V CA -0.309 62.058 62.300 0.112 0.000 0.932 186 V CB 0.928 32.738 31.823 -0.022 0.000 1.011 186 V HN 0.721 nan 8.190 nan 0.000 0.475 187 E N 8.499 128.742 120.200 0.073 0.000 2.183 187 E HA 0.357 4.708 4.350 0.002 0.000 0.250 187 E C -2.573 174.054 176.600 0.045 0.000 0.901 187 E CA -1.936 54.493 56.400 0.049 0.000 0.741 187 E CB 1.692 31.427 29.700 0.059 0.000 1.182 187 E HN 0.452 nan 8.360 nan 0.000 0.425 188 P HA 0.181 nan 4.420 nan 0.000 0.220 188 P C -0.868 176.444 177.300 0.021 0.000 1.828 188 P CA -0.344 62.764 63.100 0.013 0.000 1.159 188 P CB 0.287 31.974 31.700 -0.022 0.000 1.758 189 E N 3.907 124.125 120.200 0.029 0.000 2.257 189 E HA 0.172 4.523 4.350 0.002 0.000 0.278 189 E C -0.400 176.217 176.600 0.028 0.000 1.049 189 E CA -0.544 55.877 56.400 0.035 0.000 0.876 189 E CB 0.456 30.177 29.700 0.034 0.000 1.035 189 E HN 0.236 nan 8.360 nan 0.000 0.419 190 I N 6.612 127.203 120.570 0.035 0.000 2.297 190 I HA 0.143 4.314 4.170 0.002 0.000 0.291 190 I C 0.459 176.601 176.117 0.041 0.000 1.033 190 I CA -0.490 60.826 61.300 0.027 0.000 1.253 190 I CB 0.478 38.492 38.000 0.023 0.000 1.396 190 I HN 0.637 nan 8.210 nan 0.000 0.476 191 L N 8.658 129.901 121.223 0.034 0.000 2.499 191 L HA 0.053 4.394 4.340 0.002 0.000 0.281 191 L C -1.158 175.772 176.870 0.101 0.000 1.234 191 L CA -0.829 54.037 54.840 0.044 0.000 0.839 191 L CB 0.074 42.148 42.059 0.024 0.000 1.104 191 L HN 0.396 nan 8.230 nan 0.000 0.500 192 P HA 0.038 nan 4.420 nan 0.000 0.245 192 P C -0.633 176.829 177.300 0.270 0.000 1.206 192 P CA 0.033 63.243 63.100 0.184 0.000 0.781 192 P CB 0.143 31.901 31.700 0.096 0.000 0.994 193 D N 0.852 121.347 120.400 0.158 0.000 2.533 193 D HA 0.353 4.994 4.640 0.002 0.000 0.236 193 D C 1.379 177.927 176.300 0.414 0.000 1.137 193 D CA 1.531 55.639 54.000 0.180 0.000 0.867 193 D CB -0.129 40.696 40.800 0.042 0.000 1.170 193 D HN 0.190 nan 8.370 nan 0.000 0.474 194 G N 1.928 111.014 108.800 0.475 0.000 2.408 194 G HA2 0.018 3.979 3.960 0.002 0.000 0.682 194 G HA3 0.018 3.979 3.960 0.002 0.000 0.682 194 G C -0.593 174.285 174.900 -0.035 0.000 1.303 194 G CA -0.196 45.051 45.100 0.246 0.000 0.966 194 G HN 0.523 nan 8.290 nan 0.000 0.560 195 D N -0.704 119.681 120.400 -0.027 0.000 2.501 195 D HA 0.096 4.737 4.640 0.002 0.000 0.226 195 D C 0.881 177.131 176.300 -0.083 0.000 1.198 195 D CA 0.082 54.011 54.000 -0.120 0.000 0.830 195 D CB -0.679 40.078 40.800 -0.072 0.000 1.014 195 D HN 0.847 nan 8.370 nan 0.000 0.496 196 H N 0.165 119.256 119.070 0.034 0.000 2.679 196 H HA 0.309 4.867 4.556 0.002 0.000 0.369 196 H C -0.127 175.236 175.328 0.060 0.000 1.178 196 H CA -0.171 55.903 56.048 0.043 0.000 1.419 196 H CB 0.664 30.454 29.762 0.048 0.000 1.458 196 H HN 0.054 nan 8.280 nan 0.000 0.605 197 D N 0.910 121.400 120.400 0.150 0.000 2.529 197 D HA 0.021 4.662 4.640 0.002 0.000 0.273 197 D C 1.364 177.704 176.300 0.067 0.000 1.197 197 D CA -0.889 53.191 54.000 0.133 0.000 1.070 197 D CB 0.796 41.730 40.800 0.224 0.000 1.134 197 D HN 0.419 nan 8.370 nan 0.000 0.590 198 L N -0.111 121.004 121.223 -0.181 0.000 2.012 198 L HA -0.108 4.233 4.340 0.002 0.000 0.210 198 L C 2.035 178.884 176.870 -0.036 0.000 1.073 198 L CA 1.935 56.595 54.840 -0.300 0.000 0.748 198 L CB -0.699 40.857 42.059 -0.838 0.000 0.891 198 L HN 0.430 nan 8.230 nan 0.000 0.431 199 K N -0.978 119.435 120.400 0.021 0.000 2.063 199 K HA -0.251 4.070 4.320 0.002 0.000 0.208 199 K C 2.268 178.941 176.600 0.122 0.000 1.048 199 K CA 1.696 58.029 56.287 0.076 0.000 0.928 199 K CB -0.265 32.270 32.500 0.059 0.000 0.713 199 K HN 0.150 nan 8.250 nan 0.000 0.442 200 R N 1.163 121.736 120.500 0.122 0.000 2.073 200 R HA -0.130 4.211 4.340 0.002 0.000 0.234 200 R C 2.341 178.733 176.300 0.153 0.000 1.134 200 R CA 1.728 57.909 56.100 0.136 0.000 0.952 200 R CB -1.100 29.279 30.300 0.132 0.000 0.850 200 R HN 0.357 nan 8.270 nan 0.000 0.433 201 C N 0.369 119.763 119.300 0.157 0.000 2.429 201 C HA -0.079 4.383 4.460 0.002 0.000 0.277 201 C C 2.675 177.728 174.990 0.105 0.000 1.262 201 C CA 1.397 60.483 59.018 0.114 0.000 1.733 201 C CB -0.952 26.885 27.740 0.162 0.000 2.010 201 C HN 0.680 nan 8.230 nan 0.000 0.483 202 Q N -1.456 118.417 119.800 0.121 0.000 2.084 202 Q HA -0.245 4.096 4.340 0.002 0.000 0.202 202 Q C 2.069 178.147 176.000 0.130 0.000 0.978 202 Q CA 2.218 58.094 55.803 0.123 0.000 0.844 202 Q CB -0.476 28.353 28.738 0.151 0.000 0.898 202 Q HN 0.886 nan 8.270 nan 0.000 0.426 203 Y N 0.201 120.531 120.300 0.050 0.000 2.114 203 Y HA -0.240 4.311 4.550 0.002 0.000 0.284 203 Y C 1.992 177.911 175.900 0.032 0.000 1.143 203 Y CA 1.765 59.890 58.100 0.043 0.000 1.135 203 Y CB -0.364 38.118 38.460 0.037 0.000 0.980 203 Y HN -0.070 nan 8.280 nan 0.000 0.499 204 V N -0.241 119.731 119.914 0.097 0.000 2.343 204 V HA -0.324 3.797 4.120 0.002 0.000 0.247 204 V C 2.257 178.312 176.094 -0.065 0.000 1.051 204 V CA 2.397 64.689 62.300 -0.012 0.000 1.036 204 V CB -1.187 30.664 31.823 0.047 0.000 0.654 204 V HN 0.511 nan 8.190 nan 0.000 0.451 205 T N -0.369 114.176 114.554 -0.016 0.000 2.746 205 T HA -0.209 4.142 4.350 0.002 0.000 0.267 205 T C 1.810 176.493 174.700 -0.029 0.000 1.039 205 T CA 1.721 63.819 62.100 -0.003 0.000 1.142 205 T CB -0.235 68.655 68.868 0.036 0.000 0.866 205 T HN 0.603 nan 8.240 nan 0.000 0.444 206 E N 0.614 120.778 120.200 -0.060 0.000 2.077 206 E HA -0.130 4.222 4.350 0.002 0.000 0.193 206 E C 2.413 178.946 176.600 -0.111 0.000 0.989 206 E CA 0.799 57.157 56.400 -0.070 0.000 0.800 206 E CB 0.021 29.674 29.700 -0.079 0.000 0.746 206 E HN 0.212 nan 8.360 nan 0.000 0.452 207 K N 0.495 120.762 120.400 -0.222 0.000 2.097 207 K HA -0.074 4.247 4.320 0.002 0.000 0.205 207 K C 2.221 178.767 176.600 -0.090 0.000 1.050 207 K CA 0.630 56.799 56.287 -0.196 0.000 0.938 207 K CB -0.622 31.692 32.500 -0.309 0.000 0.718 207 K HN 0.058 nan 8.250 nan 0.000 0.442 208 V N 1.966 121.837 119.914 -0.071 0.000 2.261 208 V HA -0.201 3.921 4.120 0.002 0.000 0.246 208 V C 2.442 178.523 176.094 -0.021 0.000 1.047 208 V CA 1.456 63.734 62.300 -0.037 0.000 1.015 208 V CB -0.460 31.348 31.823 -0.025 0.000 0.642 208 V HN 0.178 nan 8.190 nan 0.000 0.446 209 L N 0.026 121.252 121.223 0.004 0.000 2.131 209 L HA -0.139 4.202 4.340 0.002 0.000 0.210 209 L C 2.695 179.644 176.870 0.133 0.000 1.092 209 L CA 1.399 56.280 54.840 0.069 0.000 0.759 209 L CB -0.816 41.307 42.059 0.108 0.000 0.903 209 L HN 0.375 nan 8.230 nan 0.000 0.435 210 A N 0.178 123.041 122.820 0.072 0.000 1.930 210 A HA -0.123 4.198 4.320 0.002 0.000 0.217 210 A C 2.551 180.170 177.584 0.059 0.000 1.175 210 A CA 1.628 53.713 52.037 0.080 0.000 0.627 210 A CB -0.550 18.465 19.000 0.026 0.000 0.815 210 A HN 0.387 nan 8.150 nan 0.000 0.443 211 A N -0.581 122.246 122.820 0.012 0.000 1.898 211 A HA 0.039 4.360 4.320 0.002 0.000 0.216 211 A C 2.220 179.780 177.584 -0.039 0.000 1.181 211 A CA 1.654 53.687 52.037 -0.007 0.000 0.620 211 A CB -0.897 18.092 19.000 -0.018 0.000 0.819 211 A HN 0.353 nan 8.150 nan 0.000 0.442 212 V N -1.404 118.456 119.914 -0.089 0.000 2.287 212 V HA -0.288 3.833 4.120 0.002 0.000 0.248 212 V C 2.377 178.274 176.094 -0.328 0.000 1.053 212 V CA 2.065 64.226 62.300 -0.232 0.000 1.027 212 V CB -1.017 30.602 31.823 -0.341 0.000 0.646 212 V HN 0.665 nan 8.190 nan 0.000 0.447 213 Y N 0.207 120.492 120.300 -0.025 0.000 2.373 213 Y HA -0.132 4.419 4.550 0.002 0.000 0.293 213 Y C 2.396 178.294 175.900 -0.003 0.000 1.129 213 Y CA 1.584 59.673 58.100 -0.017 0.000 1.226 213 Y CB -0.311 38.139 38.460 -0.018 0.000 1.000 213 Y HN 0.171 nan 8.280 nan 0.000 0.549 214 K N 0.754 121.208 120.400 0.089 0.000 2.103 214 K HA -0.041 4.280 4.320 0.002 0.000 0.204 214 K C 2.118 178.740 176.600 0.038 0.000 1.052 214 K CA 1.318 57.642 56.287 0.063 0.000 0.945 214 K CB -0.557 31.970 32.500 0.045 0.000 0.722 214 K HN 0.138 nan 8.250 nan 0.000 0.443 215 A N 0.818 123.645 122.820 0.011 0.000 1.898 215 A HA -0.060 4.261 4.320 0.002 0.000 0.216 215 A C 2.208 179.830 177.584 0.063 0.000 1.181 215 A CA 1.468 53.531 52.037 0.044 0.000 0.620 215 A CB -0.680 18.305 19.000 -0.024 0.000 0.819 215 A HN 0.311 nan 8.150 nan 0.000 0.442 216 L N -0.536 120.668 121.223 -0.031 0.000 2.083 216 L HA -0.169 4.172 4.340 0.002 0.000 0.209 216 L C 2.929 179.830 176.870 0.051 0.000 1.083 216 L CA 1.554 56.382 54.840 -0.020 0.000 0.752 216 L CB -0.485 41.530 42.059 -0.073 0.000 0.899 216 L HN 0.544 nan 8.230 nan 0.000 0.433 217 S N -0.167 115.571 115.700 0.063 0.000 2.355 217 S HA -0.192 4.279 4.470 0.002 0.000 0.222 217 S C 1.610 176.199 174.600 -0.019 0.000 1.031 217 S CA 1.509 59.746 58.200 0.062 0.000 0.993 217 S CB -0.169 63.075 63.200 0.073 0.000 0.859 217 S HN 0.381 nan 8.310 nan 0.000 0.453 218 D N 0.590 120.960 120.400 -0.049 0.000 2.182 218 D HA -0.082 4.559 4.640 0.002 0.000 0.201 218 D C 1.375 177.377 176.300 -0.497 0.000 0.986 218 D CA 1.119 54.999 54.000 -0.199 0.000 0.847 218 D CB -0.460 40.259 40.800 -0.135 0.000 0.942 218 D HN 0.612 nan 8.370 nan 0.000 0.467 219 H N -0.186 118.696 119.070 -0.313 0.000 2.526 219 H HA 0.037 4.594 4.556 0.002 0.000 0.274 219 H C 0.005 175.178 175.328 -0.258 0.000 0.999 219 H CA 0.247 56.100 56.048 -0.325 0.000 1.157 219 H CB 0.132 29.801 29.762 -0.155 0.000 1.407 219 H HN 0.288 nan 8.280 nan 0.000 0.568 220 H N -0.791 118.335 119.070 0.095 0.000 2.826 220 H HA -0.149 4.408 4.556 0.002 0.000 0.306 220 H C 0.213 175.599 175.328 0.097 0.000 1.235 220 H CA 0.300 56.397 56.048 0.082 0.000 1.150 220 H CB -2.159 27.641 29.762 0.063 0.000 1.409 220 H HN 0.263 nan 8.280 nan 0.000 0.420 221 I N 0.648 121.315 120.570 0.162 0.000 2.575 221 I HA -0.025 4.146 4.170 0.002 0.000 0.285 221 I C 1.120 177.350 176.117 0.188 0.000 1.085 221 I CA -0.453 60.927 61.300 0.133 0.000 1.403 221 I CB 0.014 38.044 38.000 0.051 0.000 1.409 221 I HN 0.154 nan 8.210 nan 0.000 0.557 222 Y N 6.402 126.729 120.300 0.045 0.000 2.595 222 Y HA 0.265 4.816 4.550 0.002 0.000 0.347 222 Y C 0.840 176.767 175.900 0.045 0.000 1.025 222 Y CA -0.305 57.823 58.100 0.047 0.000 1.295 222 Y CB 0.417 38.898 38.460 0.035 0.000 1.147 222 Y HN 0.500 nan 8.280 nan 0.000 0.515 223 L N 2.977 124.113 121.223 -0.146 0.000 2.081 223 L HA -0.232 4.109 4.340 0.002 0.000 0.212 223 L C 1.612 178.285 176.870 -0.328 0.000 1.080 223 L CA 1.631 56.380 54.840 -0.153 0.000 0.754 223 L CB -0.237 41.800 42.059 -0.037 0.000 0.893 223 L HN 0.521 nan 8.230 nan 0.000 0.433 224 E N 0.270 120.073 120.200 -0.662 0.000 2.265 224 E HA -0.118 4.233 4.350 0.002 0.000 0.196 224 E C 1.687 178.020 176.600 -0.446 0.000 0.996 224 E CA 1.011 57.076 56.400 -0.558 0.000 0.832 224 E CB -0.222 29.115 29.700 -0.604 0.000 0.756 224 E HN 0.450 nan 8.360 nan 0.000 0.491 225 G N 0.550 109.031 108.800 -0.532 0.000 3.702 225 G HA2 0.160 4.122 3.960 0.002 0.000 0.288 225 G HA3 0.160 4.122 3.960 0.002 0.000 0.288 225 G C -0.083 174.789 174.900 -0.047 0.000 1.193 225 G CA 0.237 45.300 45.100 -0.062 0.000 0.952 225 G HN 0.211 nan 8.290 nan 0.000 0.544 226 T N -2.449 112.040 114.554 -0.109 0.000 2.841 226 T HA 0.766 5.117 4.350 0.002 0.000 0.296 226 T C -0.929 173.708 174.700 -0.104 0.000 1.166 226 T CA -0.837 61.218 62.100 -0.075 0.000 1.007 226 T CB 2.244 71.081 68.868 -0.051 0.000 1.253 226 T HN -0.040 nan 8.240 nan 0.000 0.511 227 L N 0.680 121.850 121.223 -0.088 0.000 2.393 227 L HA 0.732 5.073 4.340 0.002 0.000 0.260 227 L C -1.470 175.342 176.870 -0.098 0.000 1.002 227 L CA -1.330 53.431 54.840 -0.132 0.000 0.818 227 L CB 2.291 44.245 42.059 -0.175 0.000 1.369 227 L HN 0.669 nan 8.230 nan 0.000 0.412 228 L N 2.291 123.424 121.223 -0.151 0.000 2.322 228 L HA 0.460 4.801 4.340 0.002 0.000 0.281 228 L C -0.522 176.237 176.870 -0.185 0.000 1.014 228 L CA -0.106 54.653 54.840 -0.136 0.000 0.815 228 L CB 1.353 43.327 42.059 -0.141 0.000 1.247 228 L HN 0.533 nan 8.230 nan 0.000 0.421 229 K N 7.258 127.594 120.400 -0.106 0.000 2.499 229 K HA 0.525 4.846 4.320 0.002 0.000 0.215 229 K C -2.745 173.835 176.600 -0.033 0.000 1.041 229 K CA -1.560 54.678 56.287 -0.081 0.000 1.031 229 K CB 0.866 33.363 32.500 -0.006 0.000 1.479 229 K HN 0.428 nan 8.250 nan 0.000 0.518 230 P HA 0.184 nan 4.420 nan 0.000 0.289 230 P C -1.237 176.170 177.300 0.178 0.000 1.300 230 P CA -0.710 62.413 63.100 0.039 0.000 0.828 230 P CB 0.911 32.613 31.700 0.002 0.000 1.235 231 N N 0.350 119.152 118.700 0.170 0.000 2.524 231 N HA 0.202 4.943 4.740 0.002 0.000 0.283 231 N C 0.168 175.820 175.510 0.237 0.000 1.142 231 N CA -0.380 52.782 53.050 0.187 0.000 0.984 231 N CB 0.574 39.130 38.487 0.114 0.000 1.155 231 N HN 0.382 nan 8.380 nan 0.000 0.467 232 M N 0.624 120.322 119.600 0.162 0.000 2.198 232 M HA 0.104 4.585 4.480 0.002 0.000 0.315 232 M C -0.039 176.284 176.300 0.039 0.000 1.134 232 M CA -0.540 54.761 55.300 0.001 0.000 1.171 232 M CB 0.880 33.361 32.600 -0.198 0.000 1.413 232 M HN 0.234 nan 8.290 nan 0.000 0.467 233 V N 1.819 121.744 119.914 0.018 0.000 2.389 233 V HA 0.328 4.449 4.120 0.002 0.000 0.264 233 V C 0.325 176.419 176.094 0.001 0.000 1.049 233 V CA -0.146 62.175 62.300 0.035 0.000 0.932 233 V CB 0.208 32.059 31.823 0.046 0.000 1.011 233 V HN 1.001 nan 8.190 nan 0.000 0.475 234 T N 4.244 118.807 114.554 0.016 0.000 2.841 234 T HA 0.659 5.010 4.350 0.002 0.000 0.296 234 T C -3.069 171.612 174.700 -0.031 0.000 1.166 234 T CA -2.037 60.047 62.100 -0.025 0.000 1.007 234 T CB 2.645 71.519 68.868 0.009 0.000 1.253 234 T HN 0.370 nan 8.240 nan 0.000 0.511 235 P HA 0.338 nan 4.420 nan 0.000 0.274 235 P C 0.571 177.785 177.300 -0.144 0.000 1.256 235 P CA -0.062 62.967 63.100 -0.119 0.000 0.795 235 P CB 0.149 31.833 31.700 -0.027 0.000 1.038 236 G N 0.343 108.848 108.800 -0.491 0.000 2.614 236 G HA2 -0.044 3.918 3.960 0.002 0.000 0.239 236 G HA3 -0.044 3.918 3.960 0.002 0.000 0.239 236 G C 1.323 176.129 174.900 -0.157 0.000 1.240 236 G CA -0.157 44.592 45.100 -0.586 0.000 0.842 236 G HN 0.768 nan 8.290 nan 0.000 0.584 237 H N 0.170 119.173 119.070 -0.111 0.000 2.489 237 H HA -0.025 4.532 4.556 0.002 0.000 0.295 237 H C 1.571 176.872 175.328 -0.045 0.000 1.082 237 H CA 1.385 57.405 56.048 -0.047 0.000 1.295 237 H CB -0.143 29.609 29.762 -0.017 0.000 1.380 237 H HN 0.423 nan 8.280 nan 0.000 0.548 238 A N 0.656 123.049 122.820 -0.712 0.000 2.503 238 A HA 0.209 4.531 4.320 0.002 0.000 0.263 238 A C 0.663 178.092 177.584 -0.258 0.000 1.258 238 A CA -0.047 51.675 52.037 -0.526 0.000 0.936 238 A CB -0.779 17.840 19.000 -0.636 0.000 1.070 238 A HN 0.487 nan 8.150 nan 0.000 0.522 239 C N 0.810 119.991 119.300 -0.200 0.000 2.633 239 C HA 0.260 4.721 4.460 0.002 0.000 0.415 239 C C 2.074 177.028 174.990 -0.060 0.000 1.393 239 C CA 1.014 59.969 59.018 -0.105 0.000 1.700 239 C CB -0.730 26.981 27.740 -0.049 0.000 2.541 239 C HN 0.635 nan 8.230 nan 0.000 0.603 240 T N 3.226 117.748 114.554 -0.052 0.000 2.777 240 T HA -0.135 4.216 4.350 0.002 0.000 0.266 240 T C 0.882 175.543 174.700 -0.064 0.000 1.040 240 T CA 1.149 63.217 62.100 -0.054 0.000 1.141 240 T CB -0.175 68.664 68.868 -0.048 0.000 0.868 240 T HN 0.853 nan 8.240 nan 0.000 0.444 241 Q N 1.325 121.088 119.800 -0.062 0.000 2.392 241 Q HA 0.106 4.447 4.340 0.002 0.000 0.262 241 Q C -0.664 175.201 176.000 -0.226 0.000 1.003 241 Q CA 0.071 55.772 55.803 -0.170 0.000 0.888 241 Q CB 0.447 29.070 28.738 -0.192 0.000 1.260 241 Q HN 0.020 nan 8.270 nan 0.000 0.435 242 K N 2.610 122.787 120.400 -0.372 0.000 2.203 242 K HA 0.423 4.745 4.320 0.002 0.000 0.251 242 K C -1.303 174.990 176.600 -0.512 0.000 0.944 242 K CA -0.452 55.673 56.287 -0.270 0.000 0.829 242 K CB 1.283 33.693 32.500 -0.151 0.000 1.125 242 K HN 0.487 nan 8.250 nan 0.000 0.430 243 Y N -1.160 119.113 120.300 -0.045 0.000 2.634 243 Y HA 0.344 4.895 4.550 0.002 0.000 0.340 243 Y C 0.700 176.544 175.900 -0.093 0.000 1.058 243 Y CA -0.913 57.166 58.100 -0.034 0.000 1.081 243 Y CB 1.696 40.161 38.460 0.009 0.000 1.295 243 Y HN 0.615 nan 8.280 nan 0.000 0.487 244 S N -1.060 114.698 115.700 0.098 0.000 2.722 244 S HA 0.311 4.783 4.470 0.002 0.000 0.292 244 S C 0.336 174.904 174.600 -0.054 0.000 1.135 244 S CA -0.613 57.544 58.200 -0.072 0.000 1.003 244 S CB 0.791 63.986 63.200 -0.008 0.000 1.067 244 S HN 0.727 nan 8.310 nan 0.000 0.546 245 H N 0.757 119.874 119.070 0.078 0.000 2.421 245 H HA -0.009 4.548 4.556 0.002 0.000 0.298 245 H C 1.593 176.952 175.328 0.052 0.000 1.087 245 H CA 1.872 57.952 56.048 0.054 0.000 1.330 245 H CB -0.307 29.480 29.762 0.041 0.000 1.388 245 H HN 0.687 nan 8.280 nan 0.000 0.526 246 E N 0.934 121.235 120.200 0.168 0.000 2.106 246 E HA -0.105 4.246 4.350 0.002 0.000 0.192 246 E C 2.203 178.867 176.600 0.107 0.000 0.984 246 E CA 0.773 57.249 56.400 0.125 0.000 0.806 246 E CB -0.062 29.721 29.700 0.138 0.000 0.750 246 E HN 0.600 nan 8.360 nan 0.000 0.458 247 E N -0.148 120.151 120.200 0.166 0.000 2.106 247 E HA -0.134 4.217 4.350 0.002 0.000 0.192 247 E C 1.863 178.541 176.600 0.130 0.000 0.984 247 E CA 0.648 57.194 56.400 0.243 0.000 0.806 247 E CB -0.081 29.840 29.700 0.368 0.000 0.750 247 E HN 0.166 nan 8.360 nan 0.000 0.458 248 I N 1.375 121.997 120.570 0.086 0.000 2.226 248 I HA -0.234 3.937 4.170 0.002 0.000 0.245 248 I C 2.351 178.457 176.117 -0.019 0.000 1.100 248 I CA 1.223 62.537 61.300 0.023 0.000 1.374 248 I CB -0.521 37.504 38.000 0.041 0.000 1.057 248 I HN 0.023 nan 8.210 nan 0.000 0.413 249 A N -0.463 122.351 122.820 -0.010 0.000 1.902 249 A HA -0.255 4.066 4.320 0.002 0.000 0.217 249 A C 2.317 179.846 177.584 -0.091 0.000 1.181 249 A CA 2.123 54.135 52.037 -0.041 0.000 0.623 249 A CB -0.672 18.326 19.000 -0.003 0.000 0.818 249 A HN 0.402 nan 8.150 nan 0.000 0.443 250 M N 0.135 119.625 119.600 -0.184 0.000 2.132 250 M HA 0.065 4.546 4.480 0.002 0.000 0.263 250 M C 2.126 178.162 176.300 -0.440 0.000 1.065 250 M CA 1.682 56.742 55.300 -0.398 0.000 1.122 250 M CB -0.617 31.541 32.600 -0.737 0.000 1.365 250 M HN 0.345 nan 8.290 nan 0.000 0.411 251 A N -1.118 121.505 122.820 -0.329 0.000 1.902 251 A HA -0.136 4.185 4.320 0.002 0.000 0.217 251 A C 2.199 179.782 177.584 -0.001 0.000 1.181 251 A CA 2.284 54.293 52.037 -0.047 0.000 0.623 251 A CB -1.377 17.698 19.000 0.126 0.000 0.818 251 A HN 0.561 nan 8.150 nan 0.000 0.443 252 T N -0.392 114.153 114.554 -0.015 0.000 2.701 252 T HA -0.103 4.248 4.350 0.002 0.000 0.263 252 T C 1.890 176.640 174.700 0.082 0.000 1.040 252 T CA 1.631 63.750 62.100 0.032 0.000 1.147 252 T CB -0.441 68.405 68.868 -0.035 0.000 0.865 252 T HN 0.139 nan 8.240 nan 0.000 0.426 253 V N 1.638 121.590 119.914 0.063 0.000 2.407 253 V HA -0.172 3.949 4.120 0.002 0.000 0.248 253 V C 2.749 178.916 176.094 0.122 0.000 1.055 253 V CA 1.888 64.268 62.300 0.134 0.000 1.049 253 V CB -1.115 30.768 31.823 0.099 0.000 0.662 253 V HN 0.544 nan 8.190 nan 0.000 0.455 254 T N 0.396 114.974 114.554 0.040 0.000 2.737 254 T HA -0.116 4.236 4.350 0.002 0.000 0.265 254 T C 2.109 176.863 174.700 0.090 0.000 1.038 254 T CA 1.542 63.672 62.100 0.051 0.000 1.144 254 T CB -0.395 68.484 68.868 0.019 0.000 0.866 254 T HN 0.566 nan 8.240 nan 0.000 0.434 255 A N 1.287 124.159 122.820 0.085 0.000 1.908 255 A HA -0.013 4.308 4.320 0.002 0.000 0.218 255 A C 2.299 179.926 177.584 0.073 0.000 1.181 255 A CA 1.267 53.351 52.037 0.078 0.000 0.627 255 A CB -0.856 18.187 19.000 0.072 0.000 0.818 255 A HN 0.475 nan 8.150 nan 0.000 0.445 256 L N -1.385 119.887 121.223 0.082 0.000 2.056 256 L HA -0.151 4.190 4.340 0.002 0.000 0.207 256 L C 2.815 179.810 176.870 0.209 0.000 1.078 256 L CA 1.408 56.258 54.840 0.017 0.000 0.749 256 L CB -0.476 41.501 42.059 -0.137 0.000 0.901 256 L HN 0.322 nan 8.230 nan 0.000 0.433 257 R N -0.041 120.664 120.500 0.341 0.000 2.152 257 R HA -0.115 4.226 4.340 0.002 0.000 0.232 257 R C 2.168 178.570 176.300 0.169 0.000 1.117 257 R CA 1.060 57.351 56.100 0.317 0.000 0.981 257 R CB -0.153 30.253 30.300 0.176 0.000 0.870 257 R HN 0.338 nan 8.270 nan 0.000 0.451 258 R N -0.613 119.958 120.500 0.119 0.000 2.297 258 R HA 0.013 4.354 4.340 0.002 0.000 0.197 258 R C 1.254 177.586 176.300 0.054 0.000 0.943 258 R CA 1.383 57.528 56.100 0.075 0.000 1.038 258 R CB 0.463 30.803 30.300 0.067 0.000 0.957 258 R HN 0.323 nan 8.270 nan 0.000 0.484 259 T N -5.013 109.570 114.554 0.049 0.000 3.051 259 T HA 0.154 4.505 4.350 0.002 0.000 0.254 259 T C 0.388 175.021 174.700 -0.111 0.000 0.916 259 T CA -0.305 61.802 62.100 0.012 0.000 0.894 259 T CB 0.354 69.249 68.868 0.045 0.000 1.251 259 T HN -0.170 nan 8.240 nan 0.000 0.517 260 V N 4.345 124.172 119.914 -0.145 0.000 2.368 260 V HA 0.419 4.540 4.120 0.002 0.000 0.266 260 V C -2.565 173.463 176.094 -0.110 0.000 1.045 260 V CA -2.060 59.985 62.300 -0.425 0.000 0.899 260 V CB 0.598 32.081 31.823 -0.567 0.000 1.006 260 V HN 0.226 nan 8.190 nan 0.000 0.470 261 P HA 0.128 nan 4.420 nan 0.000 0.265 261 P C -2.004 175.364 177.300 0.114 0.000 1.193 261 P CA -1.012 62.038 63.100 -0.083 0.000 0.765 261 P CB 0.178 31.784 31.700 -0.156 0.000 0.823 262 P HA -0.239 nan 4.420 nan 0.000 0.218 262 P C 1.151 178.482 177.300 0.052 0.000 1.146 262 P CA 1.781 64.874 63.100 -0.013 0.000 0.813 262 P CB -0.294 31.337 31.700 -0.116 0.000 0.778 263 A N -0.871 121.963 122.820 0.023 0.000 2.070 263 A HA -0.070 4.251 4.320 0.002 0.000 0.220 263 A C 1.058 178.633 177.584 -0.015 0.000 1.159 263 A CA 0.701 52.734 52.037 -0.006 0.000 0.656 263 A CB -1.262 17.720 19.000 -0.030 0.000 0.800 263 A HN 0.050 nan 8.150 nan 0.000 0.453 264 V N 1.225 121.158 119.914 0.033 0.000 2.485 264 V HA -0.004 4.117 4.120 0.002 0.000 0.287 264 V C 1.664 177.762 176.094 0.006 0.000 1.022 264 V CA 0.834 63.125 62.300 -0.014 0.000 1.067 264 V CB 0.541 32.311 31.823 -0.089 0.000 0.967 264 V HN 0.549 nan 8.190 nan 0.000 0.479 265 T N 3.759 118.236 114.554 -0.128 0.000 2.746 265 T HA 0.068 4.419 4.350 0.002 0.000 0.267 265 T C 0.762 175.353 174.700 -0.181 0.000 1.039 265 T CA 1.509 63.461 62.100 -0.246 0.000 1.142 265 T CB -0.031 68.551 68.868 -0.475 0.000 0.866 265 T HN 0.966 nan 8.240 nan 0.000 0.444 266 G N -0.625 108.070 108.800 -0.175 0.000 2.646 266 G HA2 0.513 4.474 3.960 0.002 0.000 0.291 266 G HA3 0.513 4.474 3.960 0.002 0.000 0.291 266 G C -2.049 172.688 174.900 -0.272 0.000 1.445 266 G CA -0.627 44.368 45.100 -0.175 0.000 0.814 266 G HN 0.070 nan 8.290 nan 0.000 0.495 267 V N 1.259 120.972 119.914 -0.335 0.000 2.378 267 V HA 0.609 4.731 4.120 0.002 0.000 0.288 267 V C 0.122 175.889 176.094 -0.545 0.000 1.016 267 V CA -0.457 61.525 62.300 -0.530 0.000 0.840 267 V CB 1.489 32.853 31.823 -0.765 0.000 0.994 267 V HN 1.059 nan 8.190 nan 0.000 0.431 268 T N 1.996 116.277 114.554 -0.455 0.000 2.947 268 T HA 0.586 4.937 4.350 0.002 0.000 0.337 268 T C -0.477 174.092 174.700 -0.218 0.000 1.139 268 T CA -0.403 61.502 62.100 -0.325 0.000 0.992 268 T CB -0.177 68.536 68.868 -0.258 0.000 1.043 268 T HN 0.128 nan 8.240 nan 0.000 0.498 269 F N 3.574 123.532 119.950 0.013 0.000 2.572 269 F HA 0.346 4.874 4.527 0.002 0.000 0.370 269 F C 0.821 176.785 175.800 0.273 0.000 1.103 269 F CA -1.279 56.799 58.000 0.129 0.000 1.286 269 F CB 0.222 39.335 39.000 0.189 0.000 1.105 269 F HN 0.556 nan 8.300 nan 0.000 0.583 270 L N 0.663 122.139 121.223 0.423 0.000 2.375 270 L HA 0.473 4.814 4.340 0.002 0.000 0.271 270 L C 0.922 177.974 176.870 0.304 0.000 1.107 270 L CA -0.154 54.893 54.840 0.345 0.000 0.806 270 L CB 0.756 42.930 42.059 0.192 0.000 1.146 270 L HN 0.606 nan 8.230 nan 0.000 0.447 271 S N 0.231 116.003 115.700 0.120 0.000 2.446 271 S HA 0.137 4.608 4.470 0.002 0.000 0.225 271 S C 1.382 175.929 174.600 -0.088 0.000 1.016 271 S CA 0.137 58.208 58.200 -0.215 0.000 0.943 271 S CB -1.059 61.809 63.200 -0.553 0.000 0.786 271 S HN 1.633 nan 8.310 nan 0.000 0.508 272 G N 1.482 110.274 108.800 -0.013 0.000 2.395 272 G HA2 0.116 4.077 3.960 0.002 0.000 0.292 272 G HA3 0.116 4.077 3.960 0.002 0.000 0.292 272 G C 1.052 175.935 174.900 -0.028 0.000 0.953 272 G CA 0.385 45.482 45.100 -0.006 0.000 1.207 272 G HN 1.764 nan 8.290 nan 0.000 0.503 273 G N -1.436 107.337 108.800 -0.044 0.000 2.199 273 G HA2 -0.276 3.685 3.960 0.002 0.000 0.254 273 G HA3 -0.276 3.685 3.960 0.002 0.000 0.254 273 G C 0.500 175.375 174.900 -0.042 0.000 0.982 273 G CA 0.908 45.983 45.100 -0.042 0.000 0.632 273 G HN 1.112 nan 8.290 nan 0.000 0.529 274 Q N 1.199 120.959 119.800 -0.067 0.000 2.373 274 Q HA 0.502 4.843 4.340 0.002 0.000 0.255 274 Q C 1.103 177.051 176.000 -0.086 0.000 0.980 274 Q CA 0.296 56.057 55.803 -0.069 0.000 0.882 274 Q CB 0.936 29.612 28.738 -0.103 0.000 1.249 274 Q HN 0.677 nan 8.270 nan 0.000 0.438 275 S N 0.821 116.490 115.700 -0.052 0.000 2.596 275 S HA 0.006 4.477 4.470 0.002 0.000 0.260 275 S C 0.715 175.266 174.600 -0.082 0.000 1.336 275 S CA -0.485 57.688 58.200 -0.046 0.000 0.993 275 S CB 0.738 63.931 63.200 -0.012 0.000 0.923 275 S HN 0.668 nan 8.310 nan 0.000 0.567 276 E N 0.533 120.695 120.200 -0.063 0.000 2.085 276 E HA -0.185 4.166 4.350 0.002 0.000 0.194 276 E C 1.932 178.487 176.600 -0.075 0.000 0.994 276 E CA 1.265 57.618 56.400 -0.079 0.000 0.801 276 E CB -0.113 29.567 29.700 -0.033 0.000 0.743 276 E HN 0.629 nan 8.360 nan 0.000 0.453 277 E N 0.879 121.063 120.200 -0.027 0.000 2.028 277 E HA -0.204 4.147 4.350 0.002 0.000 0.191 277 E C 2.018 178.609 176.600 -0.014 0.000 0.988 277 E CA 0.889 57.294 56.400 0.009 0.000 0.799 277 E CB -0.129 29.594 29.700 0.038 0.000 0.755 277 E HN 0.302 nan 8.360 nan 0.000 0.447 278 E N 0.230 120.416 120.200 -0.023 0.000 2.118 278 E HA -0.190 4.161 4.350 0.002 0.000 0.195 278 E C 1.912 178.470 176.600 -0.070 0.000 0.992 278 E CA 1.110 57.494 56.400 -0.027 0.000 0.804 278 E CB -0.033 29.683 29.700 0.027 0.000 0.741 278 E HN 0.186 nan 8.360 nan 0.000 0.458 279 A N 0.242 122.991 122.820 -0.119 0.000 1.933 279 A HA -0.148 4.173 4.320 0.002 0.000 0.218 279 A C 2.329 179.888 177.584 -0.042 0.000 1.175 279 A CA 1.773 53.702 52.037 -0.180 0.000 0.628 279 A CB -0.387 18.306 19.000 -0.512 0.000 0.814 279 A HN 0.267 nan 8.150 nan 0.000 0.444 280 S N -0.139 115.521 115.700 -0.067 0.000 2.371 280 S HA -0.038 4.433 4.470 0.002 0.000 0.224 280 S C 1.791 176.386 174.600 -0.009 0.000 1.029 280 S CA 1.096 59.231 58.200 -0.108 0.000 0.978 280 S CB -0.279 62.717 63.200 -0.341 0.000 0.833 280 S HN 0.470 nan 8.310 nan 0.000 0.466 281 I N 2.899 123.468 120.570 -0.003 0.000 2.226 281 I HA -0.124 4.047 4.170 0.002 0.000 0.245 281 I C 1.911 177.948 176.117 -0.133 0.000 1.100 281 I CA 1.185 62.432 61.300 -0.087 0.000 1.374 281 I CB -1.555 36.200 38.000 -0.409 0.000 1.057 281 I HN 0.265 nan 8.210 nan 0.000 0.413 282 N N 0.921 119.549 118.700 -0.121 0.000 2.142 282 N HA -0.154 4.587 4.740 0.002 0.000 0.186 282 N C 1.911 177.390 175.510 -0.052 0.000 1.023 282 N CA 0.881 53.897 53.050 -0.057 0.000 0.852 282 N CB -0.445 38.020 38.487 -0.038 0.000 0.998 282 N HN 0.226 nan 8.380 nan 0.000 0.424 283 L N 1.610 122.823 121.223 -0.017 0.000 2.131 283 L HA -0.072 4.269 4.340 0.002 0.000 0.210 283 L C 1.775 178.676 176.870 0.051 0.000 1.092 283 L CA 1.540 56.394 54.840 0.023 0.000 0.759 283 L CB -0.892 41.241 42.059 0.123 0.000 0.903 283 L HN 0.087 nan 8.230 nan 0.000 0.435 284 N N -0.387 118.347 118.700 0.057 0.000 2.142 284 N HA -0.127 4.614 4.740 0.002 0.000 0.186 284 N C 1.825 177.371 175.510 0.060 0.000 1.023 284 N CA 1.474 54.576 53.050 0.086 0.000 0.852 284 N CB -0.202 38.372 38.487 0.144 0.000 0.998 284 N HN 0.428 nan 8.380 nan 0.000 0.424 285 A N 0.293 123.136 122.820 0.038 0.000 1.972 285 A HA -0.034 4.287 4.320 0.002 0.000 0.219 285 A C 2.259 179.864 177.584 0.034 0.000 1.169 285 A CA 0.908 52.970 52.037 0.042 0.000 0.635 285 A CB -0.684 18.353 19.000 0.061 0.000 0.810 285 A HN 0.405 nan 8.150 nan 0.000 0.446 286 I N -0.090 120.491 120.570 0.018 0.000 2.252 286 I HA -0.227 3.944 4.170 0.002 0.000 0.245 286 I C 1.942 178.108 176.117 0.081 0.000 1.102 286 I CA 1.087 62.404 61.300 0.028 0.000 1.385 286 I CB -0.317 37.668 38.000 -0.025 0.000 1.064 286 I HN 0.354 nan 8.210 nan 0.000 0.414 287 N N 0.697 119.451 118.700 0.090 0.000 2.494 287 N HA -0.091 4.650 4.740 0.002 0.000 0.182 287 N C 1.419 176.968 175.510 0.066 0.000 1.076 287 N CA 0.798 53.906 53.050 0.096 0.000 0.908 287 N CB 0.150 38.698 38.487 0.102 0.000 0.967 287 N HN 0.432 nan 8.380 nan 0.000 0.449 288 K N 0.091 120.524 120.400 0.055 0.000 2.352 288 K HA 0.098 4.420 4.320 0.002 0.000 0.194 288 K C 0.563 177.182 176.600 0.031 0.000 1.038 288 K CA -0.222 56.090 56.287 0.041 0.000 1.023 288 K CB 0.384 32.909 32.500 0.042 0.000 0.840 288 K HN 0.018 nan 8.250 nan 0.000 0.519 289 C N 2.921 122.239 119.300 0.030 0.000 2.437 289 C HA 0.012 4.473 4.460 0.002 0.000 0.399 289 C C -1.092 173.899 174.990 0.002 0.000 1.478 289 C CA -1.407 57.617 59.018 0.010 0.000 1.538 289 C CB 0.386 28.130 27.740 0.007 0.000 2.506 289 C HN 0.309 nan 8.230 nan 0.000 0.603 290 P HA -0.088 nan 4.420 nan 0.000 0.217 290 P C 0.277 177.559 177.300 -0.030 0.000 1.148 290 P CA 1.087 64.175 63.100 -0.020 0.000 0.828 290 P CB -0.060 31.623 31.700 -0.028 0.000 0.783 291 L N -0.722 120.480 121.223 -0.036 0.000 2.482 291 L HA 0.010 4.351 4.340 0.002 0.000 0.273 291 L C 1.001 177.844 176.870 -0.045 0.000 1.228 291 L CA -0.508 54.307 54.840 -0.041 0.000 0.827 291 L CB -0.172 41.865 42.059 -0.036 0.000 1.099 291 L HN -0.034 nan 8.230 nan 0.000 0.494 292 L N 2.303 123.482 121.223 -0.073 0.000 2.360 292 L HA 0.155 4.496 4.340 0.002 0.000 0.276 292 L C -0.542 176.210 176.870 -0.197 0.000 1.121 292 L CA -0.163 54.605 54.840 -0.119 0.000 0.845 292 L CB 0.283 42.264 42.059 -0.130 0.000 1.143 292 L HN 0.492 nan 8.230 nan 0.000 0.452 293 K N 6.709 126.972 120.400 -0.228 0.000 2.521 293 K HA 0.351 4.672 4.320 0.002 0.000 0.248 293 K C -1.860 174.404 176.600 -0.560 0.000 0.978 293 K CA -1.224 54.829 56.287 -0.391 0.000 0.947 293 K CB 1.201 33.696 32.500 -0.007 0.000 1.165 293 K HN 0.390 nan 8.250 nan 0.000 0.445 294 P HA -0.028 nan 4.420 nan 0.000 0.249 294 P C -0.907 176.000 177.300 -0.656 0.000 1.241 294 P CA 0.205 62.808 63.100 -0.828 0.000 0.781 294 P CB 0.178 31.363 31.700 -0.858 0.000 1.088 295 W N -0.739 120.522 121.300 -0.064 0.000 3.031 295 W HA 0.665 5.326 4.660 0.002 0.000 0.337 295 W C -0.643 175.828 176.519 -0.080 0.000 1.187 295 W CA -1.702 55.589 57.345 -0.091 0.000 1.166 295 W CB 0.964 30.351 29.460 -0.122 0.000 1.437 295 W HN -0.225 nan 8.180 nan 0.000 0.551 296 A N 2.216 125.139 122.820 0.171 0.000 2.498 296 A HA 0.491 4.812 4.320 0.002 0.000 0.239 296 A C -0.576 177.056 177.584 0.080 0.000 1.068 296 A CA 0.043 52.126 52.037 0.077 0.000 0.766 296 A CB 0.240 19.226 19.000 -0.022 0.000 1.003 296 A HN 0.641 nan 8.150 nan 0.000 0.497 297 L N 3.252 124.541 121.223 0.109 0.000 2.384 297 L HA 0.375 4.716 4.340 0.002 0.000 0.261 297 L C 0.493 177.453 176.870 0.151 0.000 1.024 297 L CA -0.149 54.778 54.840 0.144 0.000 0.899 297 L CB 1.150 43.403 42.059 0.323 0.000 1.243 297 L HN 0.913 nan 8.230 nan 0.000 0.449 298 T N 1.540 116.107 114.554 0.023 0.000 2.644 298 T HA 0.687 5.038 4.350 0.002 0.000 0.253 298 T C -1.004 173.713 174.700 0.029 0.000 0.910 298 T CA -0.329 61.779 62.100 0.013 0.000 1.066 298 T CB 1.124 69.863 68.868 -0.216 0.000 1.484 298 T HN 0.214 nan 8.240 nan 0.000 0.560 299 F N -0.174 119.632 119.950 -0.239 0.000 2.579 299 F HA 0.834 5.362 4.527 0.002 0.000 0.324 299 F C -0.135 175.444 175.800 -0.369 0.000 1.058 299 F CA -1.158 56.542 58.000 -0.500 0.000 0.944 299 F CB 1.767 40.028 39.000 -1.232 0.000 1.245 299 F HN 0.357 nan 8.300 nan 0.000 0.477 300 S N 1.997 117.624 115.700 -0.122 0.000 2.293 300 S HA 0.434 4.905 4.470 0.002 0.000 0.154 300 S C -1.890 172.906 174.600 0.326 0.000 1.602 300 S CA -0.383 57.838 58.200 0.035 0.000 1.260 300 S CB -0.557 62.658 63.200 0.024 0.000 1.270 300 S HN 0.512 nan 8.310 nan 0.000 0.416 301 Y N 1.039 121.518 120.300 0.298 0.000 2.361 301 Y HA 0.669 5.220 4.550 0.002 0.000 0.332 301 Y C 1.207 177.193 175.900 0.143 0.000 1.101 301 Y CA -0.751 57.470 58.100 0.201 0.000 1.137 301 Y CB 1.347 39.909 38.460 0.170 0.000 1.207 301 Y HN 0.492 nan 8.280 nan 0.000 0.463 302 G N 2.075 111.026 108.800 0.252 0.000 2.534 302 G HA2 0.031 3.992 3.960 0.002 0.000 0.224 302 G HA3 0.031 3.992 3.960 0.002 0.000 0.224 302 G C 1.289 176.258 174.900 0.116 0.000 1.822 302 G CA -0.239 44.949 45.100 0.146 0.000 0.805 302 G HN 0.538 nan 8.290 nan 0.000 0.649 303 R N 0.746 121.285 120.500 0.065 0.000 2.105 303 R HA -0.005 4.336 4.340 0.002 0.000 0.239 303 R C 2.676 178.987 176.300 0.019 0.000 1.135 303 R CA 1.276 57.398 56.100 0.037 0.000 0.967 303 R CB -0.349 29.952 30.300 0.002 0.000 0.861 303 R HN 0.335 nan 8.270 nan 0.000 0.442 304 A N 0.224 123.020 122.820 -0.040 0.000 2.216 304 A HA -0.019 4.302 4.320 0.002 0.000 0.214 304 A C 1.768 179.373 177.584 0.036 0.000 1.160 304 A CA 0.907 52.877 52.037 -0.112 0.000 0.725 304 A CB -0.067 18.631 19.000 -0.503 0.000 0.784 304 A HN 0.229 nan 8.150 nan 0.000 0.472 305 L N -2.385 118.924 121.223 0.144 0.000 2.781 305 L HA 0.121 4.462 4.340 0.002 0.000 0.245 305 L C 1.998 179.015 176.870 0.245 0.000 1.118 305 L CA 0.309 55.281 54.840 0.220 0.000 0.918 305 L CB 0.248 42.505 42.059 0.329 0.000 1.246 305 L HN 0.385 nan 8.230 nan 0.000 0.526 306 Q N -0.837 119.059 119.800 0.161 0.000 2.280 306 Q HA 0.217 4.558 4.340 0.002 0.000 0.244 306 Q C 2.180 178.271 176.000 0.153 0.000 0.847 306 Q CA 0.547 56.446 55.803 0.160 0.000 0.945 306 Q CB 0.614 29.451 28.738 0.165 0.000 1.115 306 Q HN 0.378 nan 8.270 nan 0.000 0.513 307 A N 1.374 124.256 122.820 0.103 0.000 1.882 307 A HA -0.316 4.005 4.320 0.002 0.000 0.220 307 A C 2.213 179.852 177.584 0.091 0.000 1.253 307 A CA 2.484 54.566 52.037 0.076 0.000 0.664 307 A CB -0.973 18.052 19.000 0.041 0.000 0.838 307 A HN 0.286 nan 8.150 nan 0.000 0.460 308 S N -0.522 115.234 115.700 0.092 0.000 2.382 308 S HA 0.027 4.498 4.470 0.002 0.000 0.228 308 S C 2.304 176.986 174.600 0.136 0.000 1.027 308 S CA 1.220 59.478 58.200 0.097 0.000 0.991 308 S CB -0.569 62.680 63.200 0.081 0.000 0.823 308 S HN 0.873 nan 8.310 nan 0.000 0.469 309 A N 1.523 124.445 122.820 0.169 0.000 1.865 309 A HA -0.095 4.226 4.320 0.002 0.000 0.217 309 A C 2.131 179.881 177.584 0.278 0.000 1.191 309 A CA 1.552 53.715 52.037 0.210 0.000 0.623 309 A CB -0.847 18.272 19.000 0.200 0.000 0.826 309 A HN 0.422 nan 8.150 nan 0.000 0.444 310 L N -0.258 121.129 121.223 0.273 0.000 2.083 310 L HA -0.139 4.202 4.340 0.002 0.000 0.209 310 L C 2.313 179.309 176.870 0.209 0.000 1.083 310 L CA 2.562 57.544 54.840 0.237 0.000 0.752 310 L CB -0.399 41.697 42.059 0.061 0.000 0.899 310 L HN 0.467 nan 8.230 nan 0.000 0.433 311 K N -1.058 119.428 120.400 0.144 0.000 2.103 311 K HA -0.071 4.250 4.320 0.002 0.000 0.204 311 K C 1.970 178.638 176.600 0.113 0.000 1.052 311 K CA 1.029 57.373 56.287 0.094 0.000 0.945 311 K CB -0.135 32.405 32.500 0.066 0.000 0.722 311 K HN 0.420 nan 8.250 nan 0.000 0.443 312 A N 0.377 123.292 122.820 0.158 0.000 1.968 312 A HA -0.152 4.170 4.320 0.002 0.000 0.217 312 A C 1.780 179.504 177.584 0.232 0.000 1.169 312 A CA 1.004 53.138 52.037 0.161 0.000 0.638 312 A CB -0.749 18.345 19.000 0.157 0.000 0.812 312 A HN 0.662 nan 8.150 nan 0.000 0.446 313 W N 0.180 121.529 121.300 0.081 0.000 2.381 313 W HA 0.132 4.793 4.660 0.002 0.000 0.321 313 W C 1.748 178.306 176.519 0.065 0.000 1.196 313 W CA 2.223 59.632 57.345 0.106 0.000 1.304 313 W CB -0.724 28.827 29.460 0.152 0.000 1.166 313 W HN 0.709 nan 8.180 nan 0.000 0.473 314 G N -0.600 108.138 108.800 -0.104 0.000 2.189 314 G HA2 -0.142 3.819 3.960 0.002 0.000 0.267 314 G HA3 -0.142 3.819 3.960 0.002 0.000 0.267 314 G C 1.361 175.836 174.900 -0.709 0.000 0.975 314 G CA 1.347 46.255 45.100 -0.321 0.000 0.644 314 G HN 1.646 nan 8.290 nan 0.000 0.537 315 G N -1.389 106.436 108.800 -1.626 0.000 2.175 315 G HA2 -0.205 3.756 3.960 0.002 0.000 0.244 315 G HA3 -0.205 3.756 3.960 0.002 0.000 0.244 315 G C 0.137 174.494 174.900 -0.905 0.000 0.982 315 G CA 0.935 45.007 45.100 -1.713 0.000 0.641 315 G HN 1.075 nan 8.290 nan 0.000 0.527 316 K N 0.548 120.564 120.400 -0.642 0.000 2.240 316 K HA 0.439 4.760 4.320 0.002 0.000 0.271 316 K C 1.095 177.748 176.600 0.088 0.000 1.018 316 K CA -0.680 55.487 56.287 -0.199 0.000 0.874 316 K CB 1.414 33.846 32.500 -0.114 0.000 1.098 316 K HN 0.101 nan 8.250 nan 0.000 0.458 317 K N 1.828 122.277 120.400 0.083 0.000 2.280 317 K HA -0.165 4.156 4.320 0.002 0.000 0.202 317 K C 1.391 178.150 176.600 0.265 0.000 1.047 317 K CA 1.159 57.574 56.287 0.214 0.000 0.942 317 K CB 0.220 32.708 32.500 -0.020 0.000 0.739 317 K HN 0.602 nan 8.250 nan 0.000 0.457 318 E N 0.537 120.832 120.200 0.159 0.000 2.427 318 E HA -0.107 4.244 4.350 0.002 0.000 0.196 318 E C 0.495 177.193 176.600 0.164 0.000 1.028 318 E CA 0.676 57.159 56.400 0.137 0.000 0.864 318 E CB -0.093 29.653 29.700 0.078 0.000 0.813 318 E HN 0.208 nan 8.360 nan 0.000 0.514 319 N N 0.978 119.814 118.700 0.227 0.000 2.295 319 N HA 0.048 4.789 4.740 0.002 0.000 0.221 319 N C 1.293 176.988 175.510 0.308 0.000 1.129 319 N CA -0.086 53.107 53.050 0.239 0.000 0.836 319 N CB 0.397 39.020 38.487 0.228 0.000 1.040 319 N HN 0.124 nan 8.380 nan 0.000 0.494 320 L N 1.393 122.798 121.223 0.304 0.000 1.970 320 L HA -0.143 4.199 4.340 0.002 0.000 0.212 320 L C 2.003 178.951 176.870 0.130 0.000 1.071 320 L CA 1.906 56.883 54.840 0.229 0.000 0.751 320 L CB -0.242 41.942 42.059 0.210 0.000 0.889 320 L HN -0.095 nan 8.230 nan 0.000 0.432 321 K N -0.142 120.327 120.400 0.114 0.000 2.032 321 K HA -0.117 4.204 4.320 0.002 0.000 0.209 321 K C 2.107 178.760 176.600 0.089 0.000 1.048 321 K CA 1.559 57.896 56.287 0.083 0.000 0.927 321 K CB -0.922 31.622 32.500 0.073 0.000 0.712 321 K HN 0.505 nan 8.250 nan 0.000 0.441 322 A N 1.406 124.290 122.820 0.107 0.000 1.902 322 A HA -0.115 4.207 4.320 0.002 0.000 0.217 322 A C 2.434 180.091 177.584 0.122 0.000 1.181 322 A CA 2.218 54.318 52.037 0.105 0.000 0.623 322 A CB -0.616 18.449 19.000 0.109 0.000 0.818 322 A HN 0.329 nan 8.150 nan 0.000 0.443 323 A N -0.687 122.227 122.820 0.157 0.000 1.873 323 A HA -0.204 4.117 4.320 0.002 0.000 0.215 323 A C 2.118 179.781 177.584 0.131 0.000 1.186 323 A CA 1.612 53.752 52.037 0.173 0.000 0.616 323 A CB -0.644 18.495 19.000 0.232 0.000 0.823 323 A HN 0.641 nan 8.150 nan 0.000 0.442 324 Q N -1.057 118.798 119.800 0.092 0.000 2.170 324 Q HA -0.226 4.115 4.340 0.002 0.000 0.203 324 Q C 2.031 178.104 176.000 0.122 0.000 0.976 324 Q CA 1.495 57.360 55.803 0.104 0.000 0.858 324 Q CB -0.152 28.618 28.738 0.053 0.000 0.907 324 Q HN 0.688 nan 8.270 nan 0.000 0.433 325 E N 1.018 121.270 120.200 0.087 0.000 2.077 325 E HA -0.194 4.157 4.350 0.002 0.000 0.193 325 E C 1.749 178.383 176.600 0.056 0.000 0.989 325 E CA 1.157 57.592 56.400 0.058 0.000 0.800 325 E CB 0.092 29.824 29.700 0.054 0.000 0.746 325 E HN 0.229 nan 8.360 nan 0.000 0.452 326 E N -0.635 119.618 120.200 0.088 0.000 2.110 326 E HA -0.190 4.162 4.350 0.002 0.000 0.193 326 E C 1.983 178.642 176.600 0.098 0.000 0.988 326 E CA 0.966 57.418 56.400 0.086 0.000 0.804 326 E CB -0.534 29.232 29.700 0.109 0.000 0.745 326 E HN 0.441 nan 8.360 nan 0.000 0.458 327 Y N 1.560 121.865 120.300 0.008 0.000 2.163 327 Y HA -0.162 4.389 4.550 0.002 0.000 0.288 327 Y C 2.208 178.095 175.900 -0.022 0.000 1.136 327 Y CA 0.943 59.036 58.100 -0.011 0.000 1.147 327 Y CB -0.457 37.983 38.460 -0.034 0.000 0.987 327 Y HN -0.207 nan 8.280 nan 0.000 0.509 328 V N 1.268 121.012 119.914 -0.285 0.000 2.392 328 V HA -0.327 3.794 4.120 0.002 0.000 0.249 328 V C 2.482 178.425 176.094 -0.252 0.000 1.059 328 V CA 2.341 64.427 62.300 -0.357 0.000 1.051 328 V CB -0.779 30.960 31.823 -0.141 0.000 0.658 328 V HN 0.359 nan 8.190 nan 0.000 0.455 329 K N -0.227 120.092 120.400 -0.135 0.000 2.032 329 K HA -0.207 4.114 4.320 0.002 0.000 0.209 329 K C 2.395 178.919 176.600 -0.128 0.000 1.048 329 K CA 1.349 57.583 56.287 -0.087 0.000 0.927 329 K CB -0.035 32.450 32.500 -0.026 0.000 0.712 329 K HN 0.229 nan 8.250 nan 0.000 0.441 330 R N -0.071 120.341 120.500 -0.147 0.000 2.148 330 R HA 0.032 4.373 4.340 0.002 0.000 0.223 330 R C 2.100 178.228 176.300 -0.286 0.000 1.088 330 R CA 1.104 57.099 56.100 -0.174 0.000 0.985 330 R CB -0.842 29.412 30.300 -0.076 0.000 0.880 330 R HN 0.292 nan 8.270 nan 0.000 0.451 331 A N 1.156 123.761 122.820 -0.359 0.000 1.898 331 A HA -0.062 4.259 4.320 0.002 0.000 0.216 331 A C 2.314 179.739 177.584 -0.265 0.000 1.181 331 A CA 0.985 52.806 52.037 -0.361 0.000 0.620 331 A CB -0.521 18.178 19.000 -0.502 0.000 0.819 331 A HN 0.175 nan 8.150 nan 0.000 0.442 332 L N -0.753 120.338 121.223 -0.219 0.000 2.046 332 L HA -0.194 4.147 4.340 0.002 0.000 0.208 332 L C 3.135 179.903 176.870 -0.169 0.000 1.077 332 L CA 1.067 55.824 54.840 -0.139 0.000 0.747 332 L CB -0.664 41.342 42.059 -0.088 0.000 0.896 332 L HN 0.442 nan 8.230 nan 0.000 0.432 333 A N 0.453 123.121 122.820 -0.253 0.000 1.883 333 A HA -0.228 4.093 4.320 0.002 0.000 0.217 333 A C 2.067 179.249 177.584 -0.670 0.000 1.186 333 A CA 2.062 53.794 52.037 -0.509 0.000 0.624 333 A CB -0.632 18.015 19.000 -0.589 0.000 0.822 333 A HN 0.472 nan 8.150 nan 0.000 0.444 334 N N -0.291 118.059 118.700 -0.584 0.000 2.331 334 N HA -0.100 4.642 4.740 0.002 0.000 0.180 334 N C 1.983 177.290 175.510 -0.338 0.000 1.019 334 N CA 1.289 53.945 53.050 -0.657 0.000 0.881 334 N CB -0.293 37.425 38.487 -1.282 0.000 0.972 334 N HN 0.509 nan 8.380 nan 0.000 0.435 335 S N 1.071 116.669 115.700 -0.170 0.000 2.368 335 S HA 0.027 4.498 4.470 0.002 0.000 0.225 335 S C 2.021 176.642 174.600 0.035 0.000 1.030 335 S CA 0.607 58.844 58.200 0.063 0.000 0.999 335 S CB -0.108 63.112 63.200 0.034 0.000 0.844 335 S HN 0.201 nan 8.310 nan 0.000 0.459 336 L N 0.939 122.153 121.223 -0.015 0.000 2.093 336 L HA -0.000 4.341 4.340 0.002 0.000 0.208 336 L C 2.984 179.897 176.870 0.071 0.000 1.085 336 L CA 1.091 55.962 54.840 0.052 0.000 0.755 336 L CB -0.736 41.399 42.059 0.127 0.000 0.904 336 L HN 0.409 nan 8.230 nan 0.000 0.435 337 A N 0.185 123.001 122.820 -0.008 0.000 1.908 337 A HA -0.267 4.055 4.320 0.002 0.000 0.218 337 A C 2.321 179.952 177.584 0.078 0.000 1.181 337 A CA 1.723 53.777 52.037 0.029 0.000 0.627 337 A CB -1.193 17.735 19.000 -0.120 0.000 0.818 337 A HN 0.716 nan 8.150 nan 0.000 0.445 338 C N -1.417 117.945 119.300 0.104 0.000 2.525 338 C HA 0.234 4.695 4.460 0.002 0.000 0.279 338 C C 1.554 176.606 174.990 0.103 0.000 1.437 338 C CA 0.518 59.623 59.018 0.145 0.000 1.704 338 C CB -1.716 26.146 27.740 0.203 0.000 1.672 338 C HN 0.624 nan 8.230 nan 0.000 0.582 339 Q N -0.015 119.837 119.800 0.087 0.000 2.164 339 Q HA 0.271 4.613 4.340 0.002 0.000 0.226 339 Q C 1.404 177.445 176.000 0.069 0.000 0.813 339 Q CA 0.446 56.290 55.803 0.069 0.000 0.978 339 Q CB 0.855 29.628 28.738 0.058 0.000 1.149 339 Q HN 0.705 nan 8.270 nan 0.000 0.489 340 G N 2.397 111.246 108.800 0.082 0.000 2.176 340 G HA2 -0.299 3.663 3.960 0.002 0.000 0.252 340 G HA3 -0.299 3.663 3.960 0.002 0.000 0.252 340 G C 0.290 175.234 174.900 0.075 0.000 1.024 340 G CA 0.512 45.659 45.100 0.078 0.000 0.755 340 G HN 0.248 nan 8.290 nan 0.000 0.507 341 K N -0.834 119.622 120.400 0.093 0.000 2.618 341 K HA 0.266 4.587 4.320 0.002 0.000 0.207 341 K C -0.245 176.431 176.600 0.126 0.000 1.058 341 K CA -0.563 55.773 56.287 0.082 0.000 1.086 341 K CB 0.841 33.380 32.500 0.065 0.000 0.827 341 K HN 0.360 nan 8.250 nan 0.000 0.481 342 Y N 1.955 122.250 120.300 -0.007 0.000 2.341 342 Y HA 0.242 4.793 4.550 0.002 0.000 0.337 342 Y C -0.283 175.604 175.900 -0.022 0.000 1.014 342 Y CA -0.780 57.309 58.100 -0.019 0.000 1.111 342 Y CB 1.183 39.625 38.460 -0.029 0.000 1.194 342 Y HN 0.029 nan 8.280 nan 0.000 0.462 343 T N 6.586 120.738 114.554 -0.671 0.000 2.861 343 T HA 0.569 4.920 4.350 0.002 0.000 0.287 343 T C -2.672 171.517 174.700 -0.851 0.000 1.003 343 T CA -1.916 59.839 62.100 -0.575 0.000 0.977 343 T CB 2.346 71.058 68.868 -0.260 0.000 0.996 343 T HN 0.430 nan 8.240 nan 0.000 0.448 344 P HA 0.193 nan 4.420 nan 0.000 0.258 344 P C 0.128 177.308 177.300 -0.201 0.000 1.251 344 P CA -0.024 62.849 63.100 -0.378 0.000 0.694 344 P CB -0.320 31.265 31.700 -0.191 0.000 1.439 345 S N -0.433 115.201 115.700 -0.110 0.000 3.425 345 S HA -0.074 4.397 4.470 0.002 0.000 0.377 345 S C 0.988 175.554 174.600 -0.056 0.000 0.989 345 S CA 1.034 59.194 58.200 -0.067 0.000 1.183 345 S CB -2.226 60.934 63.200 -0.067 0.000 0.908 345 S HN 1.054 nan 8.310 nan 0.000 0.472 346 G N 0.652 109.426 108.800 -0.043 0.000 2.553 346 G HA2 -0.280 3.681 3.960 0.002 0.000 0.242 346 G HA3 -0.280 3.681 3.960 0.002 0.000 0.242 346 G C -0.435 174.448 174.900 -0.029 0.000 1.277 346 G CA 0.169 45.256 45.100 -0.021 0.000 0.910 346 G HN 0.524 nan 8.290 nan 0.000 0.576 347 Q N 1.690 121.482 119.800 -0.013 0.000 3.184 347 Q HA 0.573 4.915 4.340 0.002 0.000 0.288 347 Q C 0.701 176.686 176.000 -0.025 0.000 1.412 347 Q CA 0.865 56.663 55.803 -0.008 0.000 0.991 347 Q CB -0.589 28.152 28.738 0.004 0.000 1.688 347 Q HN 1.113 nan 8.270 nan 0.000 0.554 348 A N -0.449 122.337 122.820 -0.057 0.000 2.352 348 A HA 0.926 5.247 4.320 0.002 0.000 0.299 348 A C 0.215 177.758 177.584 -0.068 0.000 1.160 348 A CA -0.059 51.940 52.037 -0.063 0.000 0.933 348 A CB 1.215 20.165 19.000 -0.083 0.000 1.387 348 A HN 0.488 nan 8.150 nan 0.000 0.487 349 G N -2.536 106.228 108.800 -0.060 0.000 3.373 349 G HA2 0.589 4.550 3.960 0.002 0.000 0.235 349 G HA3 0.589 4.550 3.960 0.002 0.000 0.235 349 G C -0.398 174.485 174.900 -0.029 0.000 3.905 349 G CA 0.403 45.475 45.100 -0.046 0.000 0.462 349 G HN 1.986 nan 8.290 nan 0.000 0.298 350 A N -0.890 121.910 122.820 -0.033 0.000 2.869 350 A HA 0.881 5.202 4.320 0.002 0.000 0.197 350 A C 0.246 177.818 177.584 -0.021 0.000 0.953 350 A CA 0.932 52.957 52.037 -0.021 0.000 1.218 350 A CB -0.234 18.756 19.000 -0.017 0.000 1.249 350 A HN 2.169 nan 8.150 nan 0.000 0.512 351 A N -0.321 122.483 122.820 -0.026 0.000 2.498 351 A HA 0.987 5.308 4.320 0.002 0.000 0.298 351 A C -0.023 177.551 177.584 -0.016 0.000 1.075 351 A CA 0.120 52.144 52.037 -0.022 0.000 0.714 351 A CB 1.309 20.291 19.000 -0.031 0.000 1.299 351 A HN 1.792 nan 8.150 nan 0.000 0.407 352 A N 0.124 122.940 122.820 -0.006 0.000 2.793 352 A HA 0.896 5.217 4.320 0.002 0.000 0.236 352 A C 0.603 178.192 177.584 0.007 0.000 1.242 352 A CA 0.161 52.199 52.037 0.002 0.000 0.885 352 A CB 0.140 19.143 19.000 0.005 0.000 1.436 352 A HN 1.756 nan 8.150 nan 0.000 0.483 353 S N -0.990 114.719 115.700 0.015 0.000 2.580 353 S HA 0.416 4.887 4.470 0.002 0.000 0.266 353 S C -0.050 174.563 174.600 0.023 0.000 1.354 353 S CA 0.474 58.688 58.200 0.023 0.000 1.008 353 S CB 0.325 63.541 63.200 0.027 0.000 0.898 353 S HN 0.720 nan 8.310 nan 0.000 0.555 354 E N 0.139 120.357 120.200 0.031 0.000 2.429 354 E HA 0.390 4.741 4.350 0.002 0.000 0.280 354 E C -1.620 175.006 176.600 0.044 0.000 1.068 354 E CA -0.513 55.906 56.400 0.031 0.000 0.837 354 E CB 1.305 31.017 29.700 0.020 0.000 1.357 354 E HN 0.684 nan 8.360 nan 0.000 0.455 355 S N 0.644 116.369 115.700 0.042 0.000 3.551 355 S HA -0.159 4.313 4.470 0.002 0.000 0.547 355 S C -0.265 174.393 174.600 0.097 0.000 0.699 355 S CA 0.177 58.409 58.200 0.053 0.000 1.399 355 S CB -1.296 61.926 63.200 0.036 0.000 0.922 355 S HN 0.440 nan 8.310 nan 0.000 0.818 356 L N 3.444 124.726 121.223 0.099 0.000 2.462 356 L HA 0.496 4.837 4.340 0.002 0.000 0.272 356 L C 0.168 177.180 176.870 0.238 0.000 1.166 356 L CA 0.491 55.406 54.840 0.125 0.000 0.880 356 L CB 0.182 42.293 42.059 0.086 0.000 1.142 356 L HN 0.630 nan 8.230 nan 0.000 0.473 357 F N 4.869 124.835 119.950 0.026 0.000 3.483 357 F HA 0.377 4.905 4.527 0.002 0.000 0.393 357 F C -0.066 175.757 175.800 0.039 0.000 1.240 357 F CA -0.622 57.399 58.000 0.035 0.000 1.320 357 F CB 0.168 39.193 39.000 0.040 0.000 1.965 357 F HN 0.243 nan 8.300 nan 0.000 0.715 358 I N 1.462 121.844 120.570 -0.313 0.000 3.956 358 I HA 0.007 4.178 4.170 0.002 0.000 0.166 358 I C 1.269 177.070 176.117 -0.525 0.000 1.012 358 I CA 0.603 61.718 61.300 -0.309 0.000 1.401 358 I CB -0.592 37.306 38.000 -0.171 0.000 1.262 358 I HN 0.576 nan 8.210 nan 0.000 0.434 359 S N 1.896 117.375 115.700 -0.369 0.000 3.527 359 S HA -0.164 4.307 4.470 0.002 0.000 0.409 359 S C 0.378 174.889 174.600 -0.149 0.000 0.900 359 S CA 0.755 58.788 58.200 -0.278 0.000 1.320 359 S CB -1.419 61.516 63.200 -0.441 0.000 0.915 359 S HN 0.727 nan 8.310 nan 0.000 0.575 360 N N 0.852 119.454 118.700 -0.163 0.000 2.236 360 N HA 0.159 4.900 4.740 0.002 0.000 0.196 360 N C 0.826 176.340 175.510 0.007 0.000 1.114 360 N CA 0.053 53.081 53.050 -0.037 0.000 0.859 360 N CB -0.049 38.331 38.487 -0.178 0.000 0.982 360 N HN 0.625 nan 8.380 nan 0.000 0.493 361 H N -0.145 118.984 119.070 0.099 0.000 2.547 361 H HA 0.315 4.873 4.556 0.002 0.000 0.266 361 H C 1.077 176.449 175.328 0.072 0.000 0.988 361 H CA 0.646 56.742 56.048 0.080 0.000 1.147 361 H CB 0.300 30.082 29.762 0.035 0.000 1.365 361 H HN 0.485 nan 8.280 nan 0.000 0.589 362 A N -0.059 122.847 122.820 0.143 0.000 2.251 362 A HA 0.114 4.435 4.320 0.002 0.000 0.209 362 A C 0.097 177.560 177.584 -0.203 0.000 1.187 362 A CA 0.051 52.063 52.037 -0.042 0.000 0.823 362 A CB -0.139 18.779 19.000 -0.136 0.000 0.846 362 A HN 0.145 nan 8.150 nan 0.000 0.486 363 Y N 0.000 120.339 120.300 0.065 0.000 2.660 363 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 363 Y CA 0.000 58.139 58.100 0.065 0.000 1.940 363 Y CB 0.000 38.487 38.460 0.045 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758