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 3dft_1_D DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AASESTGSIA 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 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 0.000 177.152 177.300 -0.247 0.000 1.155 1 P CA 0.000 63.055 63.100 -0.075 0.000 0.800 1 P CB 0.000 31.733 31.700 0.054 0.000 0.726 2 H N -0.205 118.836 119.070 -0.048 0.000 2.492 2 H HA 0.511 5.063 4.556 -0.007 0.000 0.345 2 H C -0.407 174.740 175.328 -0.301 0.000 1.136 2 H CA -0.331 55.617 56.048 -0.165 0.000 1.202 2 H CB 2.197 31.855 29.762 -0.174 0.000 1.524 2 H HN 0.312 nan 8.280 nan 0.000 0.506 3 S N 2.308 117.856 115.700 -0.253 0.000 2.452 3 S HA 0.131 4.597 4.470 -0.007 0.000 0.284 3 S C -0.474 173.850 174.600 -0.459 0.000 1.171 3 S CA -0.573 57.456 58.200 -0.285 0.000 1.064 3 S CB -0.030 63.074 63.200 -0.160 0.000 0.967 3 S HN 0.534 nan 8.310 nan 0.000 0.484 4 H N 4.613 123.617 119.070 -0.109 0.000 2.418 4 H HA 0.284 4.836 4.556 -0.007 0.000 0.238 4 H C -2.367 172.891 175.328 -0.116 0.000 1.403 4 H CA -1.705 54.288 56.048 -0.093 0.000 1.419 4 H CB 0.000 29.709 29.762 -0.090 0.000 1.463 4 H HN 0.524 nan 8.280 nan 0.000 0.515 5 P HA -0.126 nan 4.420 nan 0.000 0.252 5 P C 0.834 178.119 177.300 -0.026 0.000 1.126 5 P CA 0.338 63.413 63.100 -0.041 0.000 0.777 5 P CB 0.541 32.219 31.700 -0.037 0.000 0.711 6 A N 4.165 126.967 122.820 -0.029 0.000 2.016 6 A HA 0.081 4.397 4.320 -0.007 0.000 0.217 6 A C 0.734 178.306 177.584 -0.020 0.000 1.162 6 A CA 0.999 53.034 52.037 -0.003 0.000 0.662 6 A CB -0.106 18.919 19.000 0.042 0.000 0.812 6 A HN 0.503 nan 8.150 nan 0.000 0.450 7 L N -0.461 120.729 121.223 -0.054 0.000 2.371 7 L HA 0.426 4.762 4.340 -0.007 0.000 0.262 7 L C 0.119 176.924 176.870 -0.108 0.000 1.006 7 L CA -0.829 53.955 54.840 -0.093 0.000 0.818 7 L CB 2.341 44.300 42.059 -0.167 0.000 1.354 7 L HN 0.204 nan 8.230 nan 0.000 0.415 8 T N -2.608 111.888 114.554 -0.097 0.000 2.902 8 T HA 0.364 4.711 4.350 -0.007 0.000 0.280 8 T C -2.132 172.499 174.700 -0.114 0.000 0.992 8 T CA -1.843 60.206 62.100 -0.084 0.000 1.015 8 T CB 1.674 70.509 68.868 -0.055 0.000 1.044 8 T HN 0.294 nan 8.240 nan 0.000 0.520 9 P HA -0.065 nan 4.420 nan 0.000 0.216 9 P C 1.164 178.416 177.300 -0.079 0.000 1.150 9 P CA 1.021 64.067 63.100 -0.091 0.000 0.837 9 P CB 0.067 31.734 31.700 -0.055 0.000 0.786 10 E N -0.467 119.698 120.200 -0.058 0.000 2.051 10 E HA -0.186 4.160 4.350 -0.007 0.000 0.192 10 E C 2.161 178.735 176.600 -0.044 0.000 0.991 10 E CA 1.212 57.589 56.400 -0.040 0.000 0.799 10 E CB -0.796 28.887 29.700 -0.028 0.000 0.748 10 E HN 0.375 nan 8.360 nan 0.000 0.449 11 Q N 0.412 120.174 119.800 -0.063 0.000 2.124 11 Q HA -0.115 4.221 4.340 -0.007 0.000 0.202 11 Q C 1.992 177.938 176.000 -0.090 0.000 0.977 11 Q CA 1.158 56.924 55.803 -0.061 0.000 0.850 11 Q CB -0.083 28.615 28.738 -0.067 0.000 0.901 11 Q HN 0.177 nan 8.270 nan 0.000 0.429 12 K N 0.827 121.107 120.400 -0.201 0.000 2.057 12 K HA -0.147 4.169 4.320 -0.007 0.000 0.206 12 K C 2.069 178.660 176.600 -0.015 0.000 1.050 12 K CA 0.973 57.046 56.287 -0.357 0.000 0.935 12 K CB -0.064 32.044 32.500 -0.654 0.000 0.715 12 K HN 0.043 nan 8.250 nan 0.000 0.439 13 K N 1.646 122.039 120.400 -0.012 0.000 2.026 13 K HA -0.235 4.081 4.320 -0.007 0.000 0.208 13 K C 2.125 178.760 176.600 0.059 0.000 1.048 13 K CA 1.707 58.016 56.287 0.037 0.000 0.929 13 K CB 0.031 32.534 32.500 0.005 0.000 0.713 13 K HN 0.139 nan 8.250 nan 0.000 0.439 14 E N 0.582 120.807 120.200 0.042 0.000 2.077 14 E HA -0.202 4.144 4.350 -0.007 0.000 0.193 14 E C 2.083 178.736 176.600 0.088 0.000 0.989 14 E CA 1.156 57.588 56.400 0.052 0.000 0.800 14 E CB -0.057 29.665 29.700 0.036 0.000 0.746 14 E HN 0.336 nan 8.360 nan 0.000 0.452 15 L N 0.279 121.575 121.223 0.121 0.000 2.027 15 L HA -0.142 4.194 4.340 -0.007 0.000 0.206 15 L C 2.833 179.819 176.870 0.193 0.000 1.074 15 L CA 1.209 56.149 54.840 0.167 0.000 0.745 15 L CB -0.536 41.667 42.059 0.240 0.000 0.898 15 L HN 0.172 nan 8.230 nan 0.000 0.433 16 S N -0.273 115.586 115.700 0.266 0.000 2.368 16 S HA -0.203 4.263 4.470 -0.007 0.000 0.225 16 S C 1.646 176.407 174.600 0.268 0.000 1.030 16 S CA 1.627 59.992 58.200 0.275 0.000 0.999 16 S CB -0.219 63.145 63.200 0.272 0.000 0.844 16 S HN 0.382 nan 8.310 nan 0.000 0.459 17 D N 1.179 121.660 120.400 0.135 0.000 2.117 17 D HA -0.036 4.600 4.640 -0.007 0.000 0.197 17 D C 1.874 178.232 176.300 0.098 0.000 0.987 17 D CA 1.081 55.130 54.000 0.082 0.000 0.829 17 D CB -0.385 40.437 40.800 0.037 0.000 0.961 17 D HN 0.464 nan 8.370 nan 0.000 0.460 18 I N 1.066 121.688 120.570 0.087 0.000 2.142 18 I HA -0.261 3.905 4.170 -0.007 0.000 0.240 18 I C 2.487 178.605 176.117 0.002 0.000 1.078 18 I CA 1.111 62.443 61.300 0.053 0.000 1.343 18 I CB -0.278 37.765 38.000 0.073 0.000 1.046 18 I HN -0.072 nan 8.210 nan 0.000 0.405 19 A N 0.190 123.014 122.820 0.006 0.000 1.908 19 A HA -0.282 4.034 4.320 -0.007 0.000 0.218 19 A C 2.057 179.551 177.584 -0.149 0.000 1.181 19 A CA 2.019 53.993 52.037 -0.105 0.000 0.627 19 A CB -1.074 17.861 19.000 -0.108 0.000 0.818 19 A HN 0.461 nan 8.150 nan 0.000 0.445 20 H N -0.841 118.186 119.070 -0.072 0.000 2.389 20 H HA 0.030 4.583 4.556 -0.006 0.000 0.299 20 H C 2.305 177.586 175.328 -0.079 0.000 1.081 20 H CA 1.550 57.558 56.048 -0.066 0.000 1.345 20 H CB -0.033 29.706 29.762 -0.038 0.000 1.393 20 H HN 0.401 nan 8.280 nan 0.000 0.520 21 R N 0.069 120.594 120.500 0.043 0.000 2.115 21 R HA -0.063 4.273 4.340 -0.007 0.000 0.230 21 R C 2.040 178.290 176.300 -0.083 0.000 1.111 21 R CA 1.253 57.346 56.100 -0.011 0.000 0.976 21 R CB -0.187 30.112 30.300 -0.002 0.000 0.870 21 R HN 0.364 nan 8.270 nan 0.000 0.445 22 I N 0.642 121.117 120.570 -0.158 0.000 2.315 22 I HA -0.163 4.003 4.170 -0.007 0.000 0.248 22 I C 1.718 177.680 176.117 -0.259 0.000 1.117 22 I CA 1.021 62.161 61.300 -0.267 0.000 1.404 22 I CB 0.049 37.764 38.000 -0.475 0.000 1.071 22 I HN 0.007 nan 8.210 nan 0.000 0.419 23 V N -1.585 118.195 119.914 -0.223 0.000 3.043 23 V HA 0.545 4.661 4.120 -0.007 0.000 0.357 23 V C 0.839 176.854 176.094 -0.131 0.000 1.372 23 V CA -0.801 61.372 62.300 -0.212 0.000 1.214 23 V CB -0.952 30.736 31.823 -0.226 0.000 1.224 23 V HN 0.138 nan 8.190 nan 0.000 0.507 24 A N 1.509 124.274 122.820 -0.091 0.000 2.507 24 A HA 0.480 4.796 4.320 -0.007 0.000 0.235 24 A C -1.915 175.645 177.584 -0.041 0.000 1.070 24 A CA -0.725 51.288 52.037 -0.039 0.000 0.768 24 A CB -0.695 18.291 19.000 -0.023 0.000 1.011 24 A HN 0.503 nan 8.150 nan 0.000 0.502 25 P HA 0.088 nan 4.420 nan 0.000 0.259 25 P C 1.085 178.385 177.300 -0.001 0.000 1.155 25 P CA 2.250 65.349 63.100 -0.003 0.000 0.759 25 P CB 0.200 31.905 31.700 0.008 0.000 0.753 26 G N 2.089 110.896 108.800 0.012 0.000 2.212 26 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.266 26 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.266 26 G C 0.039 174.956 174.900 0.029 0.000 0.978 26 G CA 0.060 45.181 45.100 0.034 0.000 0.632 26 G HN 0.550 nan 8.290 nan 0.000 0.537 27 K N 0.284 120.657 120.400 -0.045 0.000 2.123 27 K HA 0.645 4.961 4.320 -0.007 0.000 0.259 27 K C 0.549 176.926 176.600 -0.372 0.000 0.960 27 K CA -0.114 56.100 56.287 -0.121 0.000 0.872 27 K CB 1.964 34.395 32.500 -0.114 0.000 1.079 27 K HN 0.325 nan 8.250 nan 0.000 0.440 28 G N 1.397 109.798 108.800 -0.665 0.000 3.086 28 G HA2 0.656 4.612 3.960 -0.007 0.000 0.282 28 G HA3 0.656 4.612 3.960 -0.007 0.000 0.282 28 G C -1.122 173.270 174.900 -0.847 0.000 1.343 28 G CA -0.784 43.400 45.100 -1.526 0.000 0.895 28 G HN 0.449 nan 8.290 nan 0.000 0.557 29 I N 0.182 120.302 120.570 -0.749 0.000 2.530 29 I HA 0.361 4.527 4.170 -0.007 0.000 0.297 29 I C -1.043 175.127 176.117 0.089 0.000 1.011 29 I CA -0.786 60.398 61.300 -0.193 0.000 1.107 29 I CB 2.210 40.131 38.000 -0.131 0.000 1.285 29 I HN 0.279 nan 8.210 nan 0.000 0.436 30 L N 6.391 127.705 121.223 0.151 0.000 2.255 30 L HA 0.600 4.936 4.340 -0.007 0.000 0.289 30 L C 0.103 177.051 176.870 0.129 0.000 1.046 30 L CA -0.064 54.894 54.840 0.197 0.000 0.816 30 L CB 0.962 43.125 42.059 0.173 0.000 1.197 30 L HN 0.669 nan 8.230 nan 0.000 0.427 31 A N 4.972 127.881 122.820 0.148 0.000 2.650 31 A HA 0.669 4.985 4.320 -0.007 0.000 0.320 31 A C 0.645 178.263 177.584 0.057 0.000 1.466 31 A CA 0.160 52.263 52.037 0.110 0.000 1.099 31 A CB -0.164 18.921 19.000 0.142 0.000 1.136 31 A HN 1.050 nan 8.150 nan 0.000 0.532 32 A N 2.161 124.983 122.820 0.002 0.000 2.713 32 A HA 0.413 4.729 4.320 -0.007 0.000 0.296 32 A C 1.100 178.669 177.584 -0.024 0.000 1.255 32 A CA 0.402 52.410 52.037 -0.049 0.000 0.955 32 A CB -0.471 18.433 19.000 -0.161 0.000 1.149 32 A HN 1.232 nan 8.150 nan 0.000 0.538 33 S N -0.380 115.333 115.700 0.022 0.000 2.602 33 S HA 0.240 4.706 4.470 -0.007 0.000 0.246 33 S C -0.234 174.405 174.600 0.066 0.000 1.009 33 S CA -0.458 57.794 58.200 0.085 0.000 1.052 33 S CB -0.407 62.846 63.200 0.088 0.000 0.778 33 S HN 0.478 nan 8.310 nan 0.000 0.455 34 E N 2.840 123.024 120.200 -0.028 0.000 2.384 34 E HA 0.305 4.651 4.350 -0.007 0.000 0.266 34 E C 0.636 177.004 176.600 -0.386 0.000 1.012 34 E CA -0.083 56.243 56.400 -0.124 0.000 0.901 34 E CB 0.684 30.342 29.700 -0.069 0.000 0.967 34 E HN 0.553 nan 8.360 nan 0.000 0.435 35 S N 1.609 116.985 115.700 -0.541 0.000 2.626 35 S HA 0.076 4.542 4.470 -0.007 0.000 0.257 35 S C 1.050 175.323 174.600 -0.545 0.000 1.288 35 S CA -0.347 57.252 58.200 -1.003 0.000 0.980 35 S CB 0.980 63.816 63.200 -0.608 0.000 0.975 35 S HN 0.492 nan 8.310 nan 0.000 0.577 36 T N 1.033 115.314 114.554 -0.455 0.000 2.708 36 T HA 0.030 4.377 4.350 -0.007 0.000 0.266 36 T C 1.993 176.613 174.700 -0.133 0.000 1.037 36 T CA 1.611 63.596 62.100 -0.192 0.000 1.146 36 T CB -1.164 67.652 68.868 -0.086 0.000 0.865 36 T HN 0.850 nan 8.240 nan 0.000 0.435 37 G N 0.126 108.847 108.800 -0.132 0.000 2.471 37 G HA2 -0.134 3.822 3.960 -0.007 0.000 0.219 37 G HA3 -0.134 3.822 3.960 -0.007 0.000 0.219 37 G C 1.789 176.631 174.900 -0.097 0.000 1.125 37 G CA 1.066 46.111 45.100 -0.091 0.000 0.775 37 G HN 0.517 nan 8.290 nan 0.000 0.548 38 S N -0.447 115.175 115.700 -0.130 0.000 2.421 38 S HA 0.137 4.603 4.470 -0.007 0.000 0.224 38 S C 2.126 176.671 174.600 -0.091 0.000 1.035 38 S CA 0.373 58.506 58.200 -0.111 0.000 0.953 38 S CB -0.082 63.042 63.200 -0.127 0.000 0.810 38 S HN 0.319 nan 8.310 nan 0.000 0.497 39 I N 1.068 121.579 120.570 -0.099 0.000 3.226 39 I HA 0.150 4.316 4.170 -0.007 0.000 0.277 39 I C 2.203 178.290 176.117 -0.050 0.000 1.243 39 I CA 0.704 61.969 61.300 -0.058 0.000 1.459 39 I CB -0.272 37.708 38.000 -0.033 0.000 1.093 39 I HN 0.368 nan 8.210 nan 0.000 0.453 40 A N 1.184 123.970 122.820 -0.057 0.000 1.940 40 A HA -0.295 4.021 4.320 -0.007 0.000 0.219 40 A C 2.368 179.921 177.584 -0.052 0.000 1.176 40 A CA 2.103 54.112 52.037 -0.046 0.000 0.631 40 A CB -0.590 18.383 19.000 -0.045 0.000 0.814 40 A HN 0.497 nan 8.150 nan 0.000 0.446 41 K N -0.850 119.516 120.400 -0.057 0.000 2.032 41 K HA -0.237 4.079 4.320 -0.007 0.000 0.209 41 K C 2.198 178.761 176.600 -0.061 0.000 1.048 41 K CA 1.741 57.994 56.287 -0.057 0.000 0.927 41 K CB -0.191 32.273 32.500 -0.060 0.000 0.712 41 K HN 0.242 nan 8.250 nan 0.000 0.441 42 R N 0.747 121.209 120.500 -0.062 0.000 2.081 42 R HA -0.001 4.335 4.340 -0.007 0.000 0.235 42 R C 2.215 178.456 176.300 -0.099 0.000 1.131 42 R CA 1.329 57.385 56.100 -0.074 0.000 0.960 42 R CB -0.416 29.840 30.300 -0.074 0.000 0.856 42 R HN 0.290 nan 8.270 nan 0.000 0.436 43 L N -0.135 121.032 121.223 -0.092 0.000 2.291 43 L HA -0.093 4.243 4.340 -0.007 0.000 0.214 43 L C 2.256 179.061 176.870 -0.109 0.000 1.120 43 L CA 0.779 55.556 54.840 -0.105 0.000 0.799 43 L CB -0.302 41.723 42.059 -0.056 0.000 0.925 43 L HN 0.194 nan 8.230 nan 0.000 0.446 44 Q N 0.746 120.496 119.800 -0.083 0.000 2.079 44 Q HA -0.174 4.162 4.340 -0.007 0.000 0.200 44 Q C 2.379 178.331 176.000 -0.080 0.000 0.974 44 Q CA 2.217 57.975 55.803 -0.075 0.000 0.840 44 Q CB -0.209 28.494 28.738 -0.059 0.000 0.898 44 Q HN 0.501 nan 8.270 nan 0.000 0.430 45 S N 0.551 116.204 115.700 -0.077 0.000 2.383 45 S HA -0.189 4.277 4.470 -0.007 0.000 0.229 45 S C 1.674 176.221 174.600 -0.088 0.000 1.030 45 S CA 1.354 59.512 58.200 -0.070 0.000 1.002 45 S CB -0.946 62.219 63.200 -0.058 0.000 0.829 45 S HN 0.628 nan 8.310 nan 0.000 0.467 46 I N -1.726 118.769 120.570 -0.124 0.000 3.812 46 I HA 0.526 4.692 4.170 -0.007 0.000 0.319 46 I C 1.111 177.114 176.117 -0.191 0.000 1.353 46 I CA -0.073 61.127 61.300 -0.168 0.000 1.170 46 I CB -1.059 36.797 38.000 -0.240 0.000 1.057 46 I HN 0.322 nan 8.210 nan 0.000 0.411 47 G N 2.082 110.797 108.800 -0.142 0.000 2.395 47 G HA2 -0.248 3.709 3.960 -0.007 0.000 0.300 47 G HA3 -0.248 3.709 3.960 -0.007 0.000 0.300 47 G C 0.014 174.817 174.900 -0.161 0.000 0.998 47 G CA 0.739 45.761 45.100 -0.130 0.000 1.046 47 G HN 0.530 nan 8.290 nan 0.000 0.513 48 T N -0.182 114.263 114.554 -0.182 0.000 2.807 48 T HA 0.443 4.789 4.350 -0.007 0.000 0.279 48 T C 0.192 174.829 174.700 -0.107 0.000 0.993 48 T CA -0.545 61.438 62.100 -0.194 0.000 0.970 48 T CB 2.005 70.680 68.868 -0.322 0.000 0.950 48 T HN 0.421 nan 8.240 nan 0.000 0.441 49 E N 2.415 122.571 120.200 -0.074 0.000 2.415 49 E HA -0.033 4.313 4.350 -0.007 0.000 0.263 49 E C 0.102 176.698 176.600 -0.006 0.000 0.995 49 E CA -0.209 56.169 56.400 -0.036 0.000 0.915 49 E CB 0.328 30.013 29.700 -0.025 0.000 0.951 49 E HN 0.460 nan 8.360 nan 0.000 0.449 50 N N 3.677 122.376 118.700 -0.003 0.000 2.739 50 N HA 0.007 4.744 4.740 -0.007 0.000 0.266 50 N C -1.145 174.386 175.510 0.035 0.000 1.168 50 N CA -0.063 52.998 53.050 0.018 0.000 1.055 50 N CB 0.249 38.735 38.487 -0.001 0.000 1.393 50 N HN 0.417 nan 8.380 nan 0.000 0.514 51 T N -1.447 113.143 114.554 0.060 0.000 2.949 51 T HA 0.277 4.623 4.350 -0.007 0.000 0.287 51 T C 0.925 175.684 174.700 0.098 0.000 1.034 51 T CA -0.801 61.339 62.100 0.067 0.000 1.018 51 T CB 1.491 70.394 68.868 0.059 0.000 1.135 51 T HN 0.356 nan 8.240 nan 0.000 0.532 52 E N -0.123 120.135 120.200 0.097 0.000 2.110 52 E HA -0.205 4.141 4.350 -0.007 0.000 0.193 52 E C 1.770 178.460 176.600 0.149 0.000 0.988 52 E CA 1.327 57.801 56.400 0.122 0.000 0.804 52 E CB -0.004 29.762 29.700 0.110 0.000 0.745 52 E HN 0.752 nan 8.360 nan 0.000 0.458 53 E N 0.987 121.268 120.200 0.135 0.000 2.072 53 E HA -0.165 4.181 4.350 -0.007 0.000 0.191 53 E C 1.714 178.451 176.600 0.228 0.000 0.985 53 E CA 1.495 57.990 56.400 0.159 0.000 0.801 53 E CB -0.218 29.548 29.700 0.109 0.000 0.750 53 E HN 0.226 nan 8.360 nan 0.000 0.452 54 N N 0.366 119.198 118.700 0.218 0.000 2.188 54 N HA -0.098 4.638 4.740 -0.007 0.000 0.184 54 N C 1.825 177.570 175.510 0.392 0.000 1.018 54 N CA 1.018 54.269 53.050 0.334 0.000 0.858 54 N CB -0.206 38.440 38.487 0.264 0.000 0.989 54 N HN 0.208 nan 8.380 nan 0.000 0.426 55 R N 0.841 121.507 120.500 0.277 0.000 2.075 55 R HA -0.006 4.330 4.340 -0.007 0.000 0.232 55 R C 2.311 178.752 176.300 0.234 0.000 1.126 55 R CA 0.735 56.987 56.100 0.252 0.000 0.963 55 R CB -0.226 30.181 30.300 0.178 0.000 0.858 55 R HN 0.221 nan 8.270 nan 0.000 0.435 56 R N 0.254 120.908 120.500 0.256 0.000 2.083 56 R HA -0.190 4.146 4.340 -0.007 0.000 0.237 56 R C 2.125 178.592 176.300 0.279 0.000 1.137 56 R CA 1.695 57.980 56.100 0.307 0.000 0.951 56 R CB -0.375 30.101 30.300 0.292 0.000 0.851 56 R HN 0.133 nan 8.270 nan 0.000 0.434 57 F N 0.459 120.485 119.950 0.127 0.000 2.069 57 F HA -0.281 4.238 4.527 -0.012 0.000 0.298 57 F C 2.171 177.880 175.800 -0.153 0.000 1.113 57 F CA 1.856 59.879 58.000 0.038 0.000 1.214 57 F CB -0.775 38.284 39.000 0.099 0.000 0.978 57 F HN 0.106 nan 8.300 nan 0.000 0.474 58 Y N 1.127 121.281 120.300 -0.244 0.000 2.128 58 Y HA -0.239 4.299 4.550 -0.019 0.000 0.284 58 Y C 2.487 178.094 175.900 -0.488 0.000 1.154 58 Y CA 1.934 59.676 58.100 -0.598 0.000 1.149 58 Y CB -0.734 37.530 38.460 -0.327 0.000 0.976 58 Y HN -0.088 nan 8.280 nan 0.000 0.505 59 R N 0.541 120.733 120.500 -0.514 0.000 2.096 59 R HA -0.173 4.163 4.340 -0.007 0.000 0.235 59 R C 2.454 178.290 176.300 -0.772 0.000 1.127 59 R CA 1.703 57.376 56.100 -0.712 0.000 0.968 59 R CB -0.889 29.058 30.300 -0.588 0.000 0.861 59 R HN 0.646 nan 8.270 nan 0.000 0.440 60 Q N 0.239 119.709 119.800 -0.549 0.000 2.124 60 Q HA -0.145 4.192 4.340 -0.007 0.000 0.202 60 Q C 1.987 177.714 176.000 -0.456 0.000 0.977 60 Q CA 1.484 57.082 55.803 -0.341 0.000 0.850 60 Q CB -0.195 28.505 28.738 -0.064 0.000 0.901 60 Q HN 0.438 nan 8.270 nan 0.000 0.429 61 L N 0.245 121.079 121.223 -0.648 0.000 2.042 61 L HA -0.207 4.129 4.340 -0.007 0.000 0.210 61 L C 2.099 178.671 176.870 -0.497 0.000 1.076 61 L CA 1.206 55.680 54.840 -0.610 0.000 0.749 61 L CB -0.103 41.505 42.059 -0.753 0.000 0.893 61 L HN 0.344 nan 8.230 nan 0.000 0.432 62 L N -0.849 119.975 121.223 -0.666 0.000 2.095 62 L HA -0.173 4.163 4.340 -0.007 0.000 0.204 62 L C 2.432 179.015 176.870 -0.479 0.000 1.080 62 L CA 0.841 55.228 54.840 -0.754 0.000 0.759 62 L CB -0.424 41.043 42.059 -0.987 0.000 0.914 62 L HN 0.268 nan 8.230 nan 0.000 0.439 63 L N -0.332 120.632 121.223 -0.431 0.000 2.275 63 L HA -0.100 4.236 4.340 -0.007 0.000 0.215 63 L C 2.058 178.857 176.870 -0.118 0.000 1.119 63 L CA 1.426 56.111 54.840 -0.259 0.000 0.790 63 L CB -0.749 41.105 42.059 -0.340 0.000 0.919 63 L HN 0.429 nan 8.230 nan 0.000 0.443 64 T N -3.004 111.472 114.554 -0.129 0.000 3.186 64 T HA 0.473 4.819 4.350 -0.007 0.000 0.257 64 T C 0.702 175.383 174.700 -0.032 0.000 1.029 64 T CA -0.103 61.962 62.100 -0.059 0.000 0.916 64 T CB 0.002 68.832 68.868 -0.063 0.000 1.041 64 T HN 0.156 nan 8.240 nan 0.000 0.562 65 A N 2.506 125.330 122.820 0.006 0.000 2.492 65 A HA 0.410 4.726 4.320 -0.007 0.000 0.236 65 A C 0.582 178.188 177.584 0.035 0.000 1.078 65 A CA -0.266 51.806 52.037 0.058 0.000 0.773 65 A CB -0.319 18.804 19.000 0.206 0.000 1.023 65 A HN 0.778 nan 8.150 nan 0.000 0.504 66 D N -0.005 120.409 120.400 0.023 0.000 2.364 66 D HA 0.001 4.637 4.640 -0.007 0.000 0.236 66 D C 0.127 176.432 176.300 0.008 0.000 1.221 66 D CA 0.124 54.131 54.000 0.012 0.000 0.891 66 D CB 0.362 41.167 40.800 0.008 0.000 1.190 66 D HN 0.433 nan 8.370 nan 0.000 0.449 67 D N -0.074 120.329 120.400 0.006 0.000 2.389 67 D HA -0.129 4.507 4.640 -0.007 0.000 0.221 67 D C 1.578 177.876 176.300 -0.004 0.000 0.974 67 D CA 0.550 54.552 54.000 0.004 0.000 0.923 67 D CB -0.080 40.723 40.800 0.005 0.000 0.892 67 D HN 0.450 nan 8.370 nan 0.000 0.518 68 R N 0.284 120.776 120.500 -0.012 0.000 2.237 68 R HA -0.068 4.268 4.340 -0.007 0.000 0.219 68 R C 2.255 178.532 176.300 -0.039 0.000 1.080 68 R CA 0.606 56.692 56.100 -0.023 0.000 0.995 68 R CB 0.023 30.305 30.300 -0.030 0.000 0.875 68 R HN 0.219 nan 8.270 nan 0.000 0.462 69 V N -2.082 117.805 119.914 -0.045 0.000 3.235 69 V HA 0.004 4.120 4.120 -0.007 0.000 0.259 69 V C 1.221 177.309 176.094 -0.010 0.000 1.133 69 V CA 0.874 63.138 62.300 -0.060 0.000 1.128 69 V CB -0.288 31.483 31.823 -0.087 0.000 0.757 69 V HN 0.058 nan 8.190 nan 0.000 0.469 70 N N 2.557 121.257 118.700 0.001 0.000 2.037 70 N HA -0.103 4.633 4.740 -0.007 0.000 0.196 70 N C -0.321 175.193 175.510 0.007 0.000 1.034 70 N CA 2.553 55.609 53.050 0.010 0.000 0.861 70 N CB -1.725 36.766 38.487 0.008 0.000 1.039 70 N HN 0.505 nan 8.380 nan 0.000 0.427 71 P HA 0.112 nan 4.420 nan 0.000 0.237 71 P C 0.528 177.836 177.300 0.014 0.000 1.178 71 P CA 0.765 63.869 63.100 0.006 0.000 0.766 71 P CB 0.055 31.758 31.700 0.005 0.000 0.876 72 C N -0.585 118.727 119.300 0.021 0.000 2.518 72 C HA 0.208 4.664 4.460 -0.007 0.000 0.283 72 C C 1.239 176.283 174.990 0.090 0.000 1.351 72 C CA -0.052 59.005 59.018 0.065 0.000 1.745 72 C CB -0.432 27.330 27.740 0.037 0.000 2.107 72 C HN 0.084 nan 8.230 nan 0.000 0.502 73 I N 2.058 122.659 120.570 0.051 0.000 2.307 73 I HA 0.275 4.441 4.170 -0.007 0.000 0.289 73 I C 1.312 177.418 176.117 -0.017 0.000 1.021 73 I CA 0.220 61.543 61.300 0.039 0.000 1.224 73 I CB 0.330 38.383 38.000 0.089 0.000 1.376 73 I HN 0.276 nan 8.210 nan 0.000 0.470 74 G N 4.706 113.451 108.800 -0.090 0.000 2.662 74 G HA2 0.349 4.305 3.960 -0.007 0.000 0.212 74 G HA3 0.349 4.305 3.960 -0.007 0.000 0.212 74 G C 0.593 175.444 174.900 -0.082 0.000 1.141 74 G CA 0.309 45.347 45.100 -0.104 0.000 0.797 74 G HN 0.731 nan 8.290 nan 0.000 0.531 75 G N -1.354 107.411 108.800 -0.059 0.000 2.698 75 G HA2 0.487 4.443 3.960 -0.007 0.000 0.293 75 G HA3 0.487 4.443 3.960 -0.007 0.000 0.293 75 G C -2.112 172.890 174.900 0.169 0.000 1.437 75 G CA -0.387 44.760 45.100 0.078 0.000 0.852 75 G HN 0.356 nan 8.290 nan 0.000 0.499 76 V N 1.626 121.688 119.914 0.248 0.000 2.524 76 V HA 0.394 4.510 4.120 -0.007 0.000 0.297 76 V C -0.211 175.911 176.094 0.046 0.000 1.035 76 V CA -0.538 61.832 62.300 0.117 0.000 0.867 76 V CB 1.445 33.276 31.823 0.014 0.000 1.004 76 V HN 0.675 nan 8.190 nan 0.000 0.426 77 I N 5.964 126.556 120.570 0.037 0.000 2.371 77 I HA 0.438 4.604 4.170 -0.007 0.000 0.290 77 I C -0.334 175.722 176.117 -0.101 0.000 1.028 77 I CA -0.082 61.162 61.300 -0.092 0.000 1.345 77 I CB 0.870 38.875 38.000 0.009 0.000 1.407 77 I HN 0.359 nan 8.210 nan 0.000 0.501 78 L N 5.394 126.519 121.223 -0.163 0.000 2.303 78 L HA 0.535 4.871 4.340 -0.007 0.000 0.266 78 L C -0.474 176.368 176.870 -0.047 0.000 1.011 78 L CA -0.800 53.974 54.840 -0.110 0.000 0.818 78 L CB 1.974 43.937 42.059 -0.160 0.000 1.326 78 L HN 0.380 nan 8.230 nan 0.000 0.435 79 F N -0.336 119.549 119.950 -0.108 0.000 2.370 79 F HA 0.218 4.753 4.527 0.014 0.000 0.324 79 F C 1.489 177.280 175.800 -0.015 0.000 1.116 79 F CA 0.044 58.017 58.000 -0.045 0.000 1.123 79 F CB 0.858 39.860 39.000 0.004 0.000 1.238 79 F HN 0.538 nan 8.300 nan 0.000 0.536 80 H N 1.515 120.110 119.070 -0.792 0.000 2.292 80 H HA -0.236 4.315 4.556 -0.009 0.000 0.292 80 H C 2.144 177.485 175.328 0.022 0.000 1.100 80 H CA 2.658 58.490 56.048 -0.360 0.000 1.238 80 H CB -0.109 29.413 29.762 -0.400 0.000 1.355 80 H HN 0.817 nan 8.280 nan 0.000 0.484 81 E N -0.965 119.379 120.200 0.240 0.000 2.049 81 E HA -0.212 4.134 4.350 -0.007 0.000 0.198 81 E C 1.972 178.712 176.600 0.234 0.000 1.007 81 E CA 2.109 58.711 56.400 0.336 0.000 0.809 81 E CB -0.105 29.858 29.700 0.439 0.000 0.749 81 E HN 0.624 nan 8.360 nan 0.000 0.450 82 T N 1.491 116.172 114.554 0.213 0.000 2.833 82 T HA -0.163 4.183 4.350 -0.007 0.000 0.269 82 T C 1.777 176.543 174.700 0.109 0.000 1.054 82 T CA 0.996 63.211 62.100 0.191 0.000 1.135 82 T CB -0.255 68.662 68.868 0.081 0.000 0.869 82 T HN 0.131 nan 8.240 nan 0.000 0.466 83 L N 0.255 121.393 121.223 -0.142 0.000 2.265 83 L HA -0.038 4.298 4.340 -0.007 0.000 0.215 83 L C 0.950 177.462 176.870 -0.596 0.000 1.117 83 L CA 1.584 56.169 54.840 -0.425 0.000 0.782 83 L CB -0.472 41.153 42.059 -0.724 0.000 0.914 83 L HN 0.299 nan 8.230 nan 0.000 0.441 84 Y N -1.231 119.044 120.300 -0.040 0.000 2.636 84 Y HA 0.358 4.904 4.550 -0.007 0.000 0.260 84 Y C 0.756 176.636 175.900 -0.032 0.000 1.177 84 Y CA -0.651 57.423 58.100 -0.044 0.000 1.209 84 Y CB -0.147 38.271 38.460 -0.070 0.000 1.166 84 Y HN 0.225 nan 8.280 nan 0.000 0.531 85 Q N 0.535 120.368 119.800 0.056 0.000 2.195 85 Q HA 0.532 4.868 4.340 -0.007 0.000 0.250 85 Q C -0.584 175.089 176.000 -0.546 0.000 0.988 85 Q CA -0.894 54.852 55.803 -0.095 0.000 0.911 85 Q CB 1.887 30.696 28.738 0.119 0.000 1.258 85 Q HN 0.144 nan 8.270 nan 0.000 0.475 86 K N -0.137 119.862 120.400 -0.670 0.000 2.395 86 K HA 0.677 4.993 4.320 -0.007 0.000 0.247 86 K C -1.060 175.054 176.600 -0.810 0.000 0.973 86 K CA -0.743 55.098 56.287 -0.744 0.000 0.828 86 K CB 1.917 34.227 32.500 -0.316 0.000 1.272 86 K HN 0.629 nan 8.250 nan 0.000 0.439 87 A N 0.665 123.131 122.820 -0.590 0.000 2.280 87 A HA 0.104 4.420 4.320 -0.007 0.000 0.268 87 A C 0.383 177.905 177.584 -0.104 0.000 1.111 87 A CA -0.173 51.736 52.037 -0.215 0.000 0.814 87 A CB 0.033 19.012 19.000 -0.034 0.000 1.093 87 A HN 0.837 nan 8.150 nan 0.000 0.498 88 D N 0.094 120.487 120.400 -0.012 0.000 2.265 88 D HA -0.144 4.492 4.640 -0.007 0.000 0.208 88 D C 0.661 176.959 176.300 -0.003 0.000 0.977 88 D CA 1.791 55.800 54.000 0.015 0.000 0.871 88 D CB -0.188 40.647 40.800 0.058 0.000 0.925 88 D HN 0.709 nan 8.370 nan 0.000 0.485 89 D N -1.304 119.086 120.400 -0.016 0.000 2.328 89 D HA 0.170 4.806 4.640 -0.007 0.000 0.221 89 D C 1.521 177.802 176.300 -0.032 0.000 1.072 89 D CA 0.535 54.526 54.000 -0.015 0.000 0.850 89 D CB -0.066 40.729 40.800 -0.008 0.000 0.922 89 D HN 0.154 nan 8.370 nan 0.000 0.516 90 G N 0.386 109.153 108.800 -0.056 0.000 2.179 90 G HA2 -0.349 3.608 3.960 -0.007 0.000 0.260 90 G HA3 -0.349 3.608 3.960 -0.007 0.000 0.260 90 G C 0.285 175.133 174.900 -0.086 0.000 0.977 90 G CA -0.141 44.918 45.100 -0.068 0.000 0.641 90 G HN 0.440 nan 8.290 nan 0.000 0.533 91 R N 1.182 121.629 120.500 -0.088 0.000 2.347 91 R HA 0.352 4.688 4.340 -0.007 0.000 0.304 91 R C -2.431 173.781 176.300 -0.147 0.000 1.072 91 R CA -1.516 54.535 56.100 -0.081 0.000 0.980 91 R CB 0.494 30.770 30.300 -0.041 0.000 0.986 91 R HN 0.138 nan 8.270 nan 0.000 0.448 92 P HA -0.065 nan 4.420 nan 0.000 0.265 92 P C 0.205 177.456 177.300 -0.082 0.000 1.193 92 P CA 0.112 63.123 63.100 -0.148 0.000 0.765 92 P CB 0.339 31.996 31.700 -0.072 0.000 0.823 93 F N 4.114 124.020 119.950 -0.072 0.000 2.154 93 F HA -0.133 4.396 4.527 0.003 0.000 0.301 93 F C -0.498 175.246 175.800 -0.093 0.000 1.087 93 F CA 1.766 59.713 58.000 -0.088 0.000 1.274 93 F CB -2.625 36.312 39.000 -0.106 0.000 1.009 93 F HN 0.446 nan 8.300 nan 0.000 0.485 94 P HA -0.206 nan 4.420 nan 0.000 0.216 94 P C 1.703 179.012 177.300 0.015 0.000 1.150 94 P CA 1.632 64.733 63.100 0.001 0.000 0.837 94 P CB -0.159 31.506 31.700 -0.058 0.000 0.786 95 Q N -0.236 119.573 119.800 0.015 0.000 2.119 95 Q HA -0.110 4.226 4.340 -0.007 0.000 0.201 95 Q C 1.827 177.843 176.000 0.027 0.000 0.972 95 Q CA 1.352 57.163 55.803 0.013 0.000 0.847 95 Q CB -0.348 28.390 28.738 0.001 0.000 0.903 95 Q HN 0.032 nan 8.270 nan 0.000 0.433 96 V N 1.026 120.972 119.914 0.053 0.000 2.295 96 V HA -0.292 3.824 4.120 -0.007 0.000 0.246 96 V C 2.299 178.418 176.094 0.041 0.000 1.049 96 V CA 1.729 64.066 62.300 0.061 0.000 1.024 96 V CB -0.522 31.379 31.823 0.130 0.000 0.648 96 V HN 0.387 nan 8.190 nan 0.000 0.447 97 I N -0.156 120.436 120.570 0.038 0.000 2.163 97 I HA -0.296 3.870 4.170 -0.007 0.000 0.243 97 I C 2.618 178.750 176.117 0.025 0.000 1.085 97 I CA 1.978 63.289 61.300 0.019 0.000 1.347 97 I CB -0.436 37.568 38.000 0.006 0.000 1.044 97 I HN 0.269 nan 8.210 nan 0.000 0.408 98 K N 0.958 121.373 120.400 0.024 0.000 2.097 98 K HA -0.192 4.124 4.320 -0.007 0.000 0.206 98 K C 2.260 178.873 176.600 0.021 0.000 1.049 98 K CA 1.811 58.113 56.287 0.024 0.000 0.933 98 K CB -0.066 32.446 32.500 0.021 0.000 0.717 98 K HN 0.385 nan 8.250 nan 0.000 0.442 99 S N 0.297 116.009 115.700 0.019 0.000 2.469 99 S HA -0.085 4.381 4.470 -0.007 0.000 0.238 99 S C 1.217 175.826 174.600 0.016 0.000 0.998 99 S CA 0.878 59.088 58.200 0.016 0.000 0.957 99 S CB -0.075 63.135 63.200 0.016 0.000 0.764 99 S HN 0.266 nan 8.310 nan 0.000 0.514 100 K N 0.730 121.141 120.400 0.019 0.000 2.437 100 K HA 0.347 4.663 4.320 -0.007 0.000 0.205 100 K C 0.927 177.538 176.600 0.018 0.000 1.026 100 K CA 0.252 56.550 56.287 0.018 0.000 1.153 100 K CB 0.100 32.613 32.500 0.022 0.000 0.863 100 K HN 0.468 nan 8.250 nan 0.000 0.502 101 G N 1.013 109.823 108.800 0.017 0.000 2.160 101 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.251 101 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.251 101 G C 0.219 175.129 174.900 0.017 0.000 1.008 101 G CA -0.010 45.098 45.100 0.015 0.000 0.724 101 G HN 0.483 nan 8.290 nan 0.000 0.514 102 G N -1.374 107.442 108.800 0.026 0.000 2.417 102 G HA2 0.718 4.674 3.960 -0.007 0.000 0.334 102 G HA3 0.718 4.674 3.960 -0.007 0.000 0.334 102 G C -0.258 174.678 174.900 0.060 0.000 1.150 102 G CA -0.238 44.884 45.100 0.036 0.000 0.923 102 G HN 0.851 nan 8.290 nan 0.000 0.485 103 V N 0.991 120.961 119.914 0.094 0.000 2.509 103 V HA 0.290 4.406 4.120 -0.007 0.000 0.284 103 V C 0.285 176.560 176.094 0.301 0.000 1.047 103 V CA -0.616 61.790 62.300 0.177 0.000 0.952 103 V CB 1.526 33.452 31.823 0.172 0.000 0.988 103 V HN 0.479 nan 8.190 nan 0.000 0.469 104 V N 4.001 124.017 119.914 0.170 0.000 2.432 104 V HA 0.667 4.783 4.120 -0.007 0.000 0.275 104 V C 0.804 176.679 176.094 -0.364 0.000 1.043 104 V CA 0.070 62.358 62.300 -0.020 0.000 0.925 104 V CB 1.143 32.918 31.823 -0.080 0.000 0.985 104 V HN 1.016 nan 8.190 nan 0.000 0.466 105 G N 3.561 111.867 108.800 -0.824 0.000 2.511 105 G HA2 0.750 4.706 3.960 -0.007 0.000 0.318 105 G HA3 0.750 4.706 3.960 -0.007 0.000 0.318 105 G C -1.535 172.914 174.900 -0.753 0.000 1.210 105 G CA -0.562 43.560 45.100 -1.631 0.000 0.969 105 G HN 0.612 nan 8.290 nan 0.000 0.484 106 I N -0.286 119.911 120.570 -0.620 0.000 2.569 106 I HA 0.450 4.616 4.170 -0.007 0.000 0.290 106 I C -0.547 175.393 176.117 -0.296 0.000 1.088 106 I CA -1.247 59.764 61.300 -0.482 0.000 1.047 106 I CB 2.165 39.722 38.000 -0.737 0.000 1.237 106 I HN 0.291 nan 8.210 nan 0.000 0.421 107 K N 6.347 126.619 120.400 -0.213 0.000 2.349 107 K HA 0.297 4.613 4.320 -0.007 0.000 0.288 107 K C 0.385 176.936 176.600 -0.082 0.000 1.058 107 K CA 0.191 56.428 56.287 -0.084 0.000 0.953 107 K CB 1.015 33.521 32.500 0.011 0.000 0.997 107 K HN 0.632 nan 8.250 nan 0.000 0.477 108 V N 0.252 120.179 119.914 0.022 0.000 3.645 108 V HA 0.084 4.200 4.120 -0.007 0.000 0.275 108 V C 0.350 176.462 176.094 0.030 0.000 1.356 108 V CA 0.020 62.394 62.300 0.123 0.000 1.051 108 V CB -0.338 31.681 31.823 0.326 0.000 0.828 108 V HN 0.734 nan 8.190 nan 0.000 0.441 109 D N 0.855 121.121 120.400 -0.223 0.000 2.357 109 D HA 0.187 4.823 4.640 -0.007 0.000 0.242 109 D C 0.277 176.334 176.300 -0.404 0.000 1.153 109 D CA -0.226 53.344 54.000 -0.718 0.000 0.918 109 D CB 0.757 40.725 40.800 -1.387 0.000 1.181 109 D HN 0.251 nan 8.370 nan 0.000 0.435 110 K N 0.652 120.804 120.400 -0.415 0.000 2.699 110 K HA 0.422 4.738 4.320 -0.007 0.000 0.210 110 K C 0.226 176.707 176.600 -0.197 0.000 1.076 110 K CA -0.228 55.936 56.287 -0.205 0.000 1.109 110 K CB 0.465 32.893 32.500 -0.120 0.000 0.862 110 K HN 0.728 nan 8.250 nan 0.000 0.470 111 G N 0.685 109.321 108.800 -0.274 0.000 2.756 111 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.678 111 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.678 111 G C -0.291 174.490 174.900 -0.198 0.000 1.349 111 G CA -0.552 44.425 45.100 -0.204 0.000 0.847 111 G HN 0.213 nan 8.290 nan 0.000 0.548 112 V N -1.720 118.113 119.914 -0.135 0.000 2.904 112 V HA 0.895 5.011 4.120 -0.007 0.000 0.305 112 V C 0.994 177.054 176.094 -0.056 0.000 1.067 112 V CA 0.136 62.382 62.300 -0.091 0.000 1.044 112 V CB 1.203 32.986 31.823 -0.066 0.000 1.050 112 V HN 2.306 nan 8.190 nan 0.000 0.475 113 V N -0.709 119.187 119.914 -0.031 0.000 3.007 113 V HA 0.754 4.871 4.120 -0.007 0.000 0.311 113 V C -2.784 173.308 176.094 -0.003 0.000 1.120 113 V CA -2.230 60.061 62.300 -0.015 0.000 0.980 113 V CB 1.850 33.669 31.823 -0.007 0.000 1.033 113 V HN 0.900 nan 8.190 nan 0.000 0.429 114 P HA 0.305 nan 4.420 nan 0.000 0.271 114 P C -0.770 176.538 177.300 0.012 0.000 1.216 114 P CA -0.076 63.028 63.100 0.006 0.000 0.776 114 P CB 1.100 32.803 31.700 0.004 0.000 0.881 115 L N 2.682 123.915 121.223 0.016 0.000 2.259 115 L HA 0.370 4.706 4.340 -0.007 0.000 0.288 115 L C 1.028 177.909 176.870 0.018 0.000 1.051 115 L CA -0.823 54.028 54.840 0.020 0.000 0.824 115 L CB 0.815 42.888 42.059 0.023 0.000 1.206 115 L HN 0.429 nan 8.230 nan 0.000 0.429 116 A N 2.675 125.505 122.820 0.017 0.000 2.531 116 A HA 0.426 4.742 4.320 -0.007 0.000 0.236 116 A C 1.290 178.884 177.584 0.017 0.000 1.062 116 A CA 0.731 52.777 52.037 0.015 0.000 0.760 116 A CB 0.046 19.054 19.000 0.014 0.000 0.995 116 A HN 1.126 nan 8.150 nan 0.000 0.501 117 G N 1.054 109.864 108.800 0.016 0.000 2.157 117 G HA2 -0.123 3.833 3.960 -0.007 0.000 0.248 117 G HA3 -0.123 3.833 3.960 -0.007 0.000 0.248 117 G C 0.463 175.375 174.900 0.021 0.000 0.979 117 G CA 1.189 46.299 45.100 0.016 0.000 0.650 117 G HN 2.233 nan 8.290 nan 0.000 0.529 118 T N -2.445 112.124 114.554 0.025 0.000 2.940 118 T HA 0.606 4.952 4.350 -0.007 0.000 0.288 118 T C -0.035 174.689 174.700 0.040 0.000 1.045 118 T CA -0.183 61.937 62.100 0.034 0.000 1.018 118 T CB 1.935 70.822 68.868 0.032 0.000 1.151 118 T HN 0.283 nan 8.240 nan 0.000 0.529 119 N N 0.318 119.051 118.700 0.054 0.000 2.968 119 N HA 0.372 5.108 4.740 -0.007 0.000 0.271 119 N C 1.257 176.791 175.510 0.040 0.000 1.174 119 N CA 0.745 53.829 53.050 0.057 0.000 1.096 119 N CB -0.978 37.562 38.487 0.088 0.000 1.403 119 N HN 1.201 nan 8.380 nan 0.000 0.522 120 G N 1.086 109.904 108.800 0.030 0.000 2.179 120 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.257 120 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.257 120 G C -0.128 174.783 174.900 0.020 0.000 1.010 120 G CA 0.225 45.338 45.100 0.021 0.000 0.736 120 G HN 0.588 nan 8.290 nan 0.000 0.513 121 E N -0.010 120.204 120.200 0.024 0.000 2.280 121 E HA 0.642 4.988 4.350 -0.007 0.000 0.264 121 E C 0.739 177.350 176.600 0.017 0.000 1.064 121 E CA 0.154 56.568 56.400 0.022 0.000 0.900 121 E CB 1.115 30.832 29.700 0.028 0.000 1.123 121 E HN 0.459 nan 8.360 nan 0.000 0.418 122 T N -1.992 112.571 114.554 0.016 0.000 2.838 122 T HA 0.581 4.927 4.350 -0.007 0.000 0.292 122 T C -0.293 174.421 174.700 0.023 0.000 1.113 122 T CA -0.761 61.347 62.100 0.014 0.000 1.008 122 T CB 1.978 70.847 68.868 0.000 0.000 1.259 122 T HN 0.398 nan 8.240 nan 0.000 0.520 123 T N -0.695 113.876 114.554 0.028 0.000 2.804 123 T HA 0.693 5.039 4.350 -0.007 0.000 0.290 123 T C -1.208 173.520 174.700 0.047 0.000 1.099 123 T CA -0.443 61.690 62.100 0.054 0.000 1.011 123 T CB 1.715 70.623 68.868 0.066 0.000 1.291 123 T HN 0.873 nan 8.240 nan 0.000 0.523 124 T N 2.221 116.839 114.554 0.107 0.000 2.856 124 T HA 0.575 4.921 4.350 -0.007 0.000 0.283 124 T C -0.590 174.173 174.700 0.105 0.000 1.008 124 T CA -0.720 61.388 62.100 0.013 0.000 0.997 124 T CB 1.510 70.307 68.868 -0.118 0.000 0.992 124 T HN 0.725 nan 8.240 nan 0.000 0.454 125 Q N 0.741 120.495 119.800 -0.078 0.000 2.240 125 Q HA 0.763 5.099 4.340 -0.007 0.000 0.260 125 Q C 0.469 176.388 176.000 -0.134 0.000 1.018 125 Q CA -1.029 54.786 55.803 0.020 0.000 0.898 125 Q CB 1.454 30.194 28.738 0.002 0.000 1.301 125 Q HN 0.855 nan 8.270 nan 0.000 0.469 126 G N -0.168 108.702 108.800 0.117 0.000 2.321 126 G HA2 -0.147 3.809 3.960 -0.007 0.000 0.174 126 G HA3 -0.147 3.809 3.960 -0.007 0.000 0.174 126 G C 0.326 175.466 174.900 0.399 0.000 1.008 126 G CA -0.007 45.170 45.100 0.128 0.000 0.739 126 G HN 0.495 nan 8.290 nan 0.000 0.502 127 L N 0.589 122.049 121.223 0.396 0.000 2.240 127 L HA 0.179 4.515 4.340 -0.007 0.000 0.211 127 L C 0.521 177.486 176.870 0.159 0.000 1.106 127 L CA 0.264 55.264 54.840 0.266 0.000 0.793 127 L CB -0.263 41.898 42.059 0.169 0.000 0.927 127 L HN 0.057 nan 8.230 nan 0.000 0.446 128 D N 1.394 121.869 120.400 0.126 0.000 2.472 128 D HA 0.182 4.818 4.640 -0.007 0.000 0.248 128 D C 1.240 177.579 176.300 0.065 0.000 1.174 128 D CA 1.144 55.190 54.000 0.077 0.000 0.883 128 D CB 0.701 41.534 40.800 0.056 0.000 1.149 128 D HN 0.295 nan 8.370 nan 0.000 0.488 129 G N 2.171 111.000 108.800 0.048 0.000 2.203 129 G HA2 -0.340 3.616 3.960 -0.007 0.000 0.263 129 G HA3 -0.340 3.616 3.960 -0.007 0.000 0.263 129 G C 0.989 175.915 174.900 0.043 0.000 1.012 129 G CA 0.508 45.627 45.100 0.031 0.000 0.749 129 G HN 0.510 nan 8.290 nan 0.000 0.512 130 L N 0.848 122.120 121.223 0.082 0.000 2.093 130 L HA 0.129 4.465 4.340 -0.007 0.000 0.208 130 L C 2.712 179.631 176.870 0.081 0.000 1.085 130 L CA 2.932 57.843 54.840 0.118 0.000 0.755 130 L CB -0.753 41.414 42.059 0.181 0.000 0.904 130 L HN 0.364 nan 8.230 nan 0.000 0.435 131 S N -0.643 115.088 115.700 0.053 0.000 2.353 131 S HA -0.225 4.241 4.470 -0.007 0.000 0.222 131 S C 1.856 176.465 174.600 0.015 0.000 1.035 131 S CA 1.667 59.887 58.200 0.034 0.000 1.025 131 S CB -0.198 63.016 63.200 0.023 0.000 0.902 131 S HN 0.591 nan 8.310 nan 0.000 0.440 132 E N 0.823 121.022 120.200 -0.002 0.000 2.110 132 E HA -0.025 4.321 4.350 -0.007 0.000 0.193 132 E C 2.340 178.897 176.600 -0.073 0.000 0.988 132 E CA 0.935 57.318 56.400 -0.029 0.000 0.804 132 E CB -0.159 29.522 29.700 -0.032 0.000 0.745 132 E HN 0.466 nan 8.360 nan 0.000 0.458 133 R N -0.360 120.088 120.500 -0.087 0.000 2.075 133 R HA -0.057 4.280 4.340 -0.007 0.000 0.232 133 R C 2.344 178.507 176.300 -0.229 0.000 1.126 133 R CA 1.358 57.315 56.100 -0.240 0.000 0.963 133 R CB -0.608 29.604 30.300 -0.147 0.000 0.858 133 R HN 0.248 nan 8.270 nan 0.000 0.435 134 C N 0.193 119.505 119.300 0.020 0.000 2.429 134 C HA -0.055 4.401 4.460 -0.007 0.000 0.277 134 C C 2.942 177.980 174.990 0.081 0.000 1.262 134 C CA 0.782 59.881 59.018 0.135 0.000 1.733 134 C CB -0.922 26.892 27.740 0.125 0.000 2.010 134 C HN 0.598 nan 8.230 nan 0.000 0.483 135 A N -0.155 122.680 122.820 0.024 0.000 1.933 135 A HA -0.253 4.063 4.320 -0.007 0.000 0.218 135 A C 2.061 179.653 177.584 0.014 0.000 1.175 135 A CA 2.210 54.259 52.037 0.020 0.000 0.628 135 A CB -0.602 18.400 19.000 0.003 0.000 0.814 135 A HN 0.607 nan 8.150 nan 0.000 0.444 136 Q N -1.371 118.405 119.800 -0.040 0.000 2.049 136 Q HA -0.120 4.216 4.340 -0.007 0.000 0.198 136 Q C 1.728 177.762 176.000 0.056 0.000 0.971 136 Q CA 1.765 57.545 55.803 -0.039 0.000 0.833 136 Q CB -0.535 28.120 28.738 -0.138 0.000 0.896 136 Q HN 0.660 nan 8.270 nan 0.000 0.434 137 Y N 0.486 120.832 120.300 0.077 0.000 2.224 137 Y HA -0.147 4.401 4.550 -0.003 0.000 0.289 137 Y C 2.183 178.087 175.900 0.007 0.000 1.146 137 Y CA 1.483 59.608 58.100 0.041 0.000 1.182 137 Y CB -0.604 37.868 38.460 0.021 0.000 0.983 137 Y HN 0.128 nan 8.280 nan 0.000 0.524 138 K N 0.961 121.467 120.400 0.177 0.000 2.032 138 K HA -0.176 4.140 4.320 -0.007 0.000 0.209 138 K C 1.841 178.487 176.600 0.077 0.000 1.048 138 K CA 1.743 58.091 56.287 0.102 0.000 0.927 138 K CB -0.202 32.346 32.500 0.081 0.000 0.712 138 K HN 0.177 nan 8.250 nan 0.000 0.441 139 K N 0.153 120.598 120.400 0.075 0.000 2.097 139 K HA -0.102 4.214 4.320 -0.007 0.000 0.206 139 K C 0.810 177.450 176.600 0.067 0.000 1.049 139 K CA 1.437 57.760 56.287 0.061 0.000 0.933 139 K CB -0.056 32.477 32.500 0.054 0.000 0.717 139 K HN 0.225 nan 8.250 nan 0.000 0.442 140 D N -0.587 119.869 120.400 0.094 0.000 2.323 140 D HA 0.052 4.688 4.640 -0.007 0.000 0.239 140 D C 0.917 177.215 176.300 -0.003 0.000 1.129 140 D CA 0.634 54.678 54.000 0.073 0.000 0.865 140 D CB 0.679 41.567 40.800 0.146 0.000 0.913 140 D HN 0.443 nan 8.370 nan 0.000 0.517 141 G N 0.044 108.851 108.800 0.011 0.000 2.195 141 G HA2 -0.173 3.783 3.960 -0.007 0.000 0.224 141 G HA3 -0.173 3.783 3.960 -0.007 0.000 0.224 141 G C 0.516 175.401 174.900 -0.025 0.000 0.990 141 G CA -0.022 45.071 45.100 -0.012 0.000 0.639 141 G HN 0.585 nan 8.290 nan 0.000 0.514 142 A N 0.072 122.873 122.820 -0.032 0.000 2.327 142 A HA 0.663 4.979 4.320 -0.007 0.000 0.283 142 A C 0.702 178.288 177.584 0.003 0.000 1.127 142 A CA 0.511 52.502 52.037 -0.076 0.000 0.810 142 A CB 0.574 19.485 19.000 -0.148 0.000 1.066 142 A HN 0.112 nan 8.150 nan 0.000 0.492 143 D N -0.052 120.369 120.400 0.036 0.000 2.498 143 D HA 0.216 4.852 4.640 -0.007 0.000 0.223 143 D C -0.405 176.044 176.300 0.249 0.000 1.125 143 D CA 0.824 54.911 54.000 0.145 0.000 0.835 143 D CB 0.459 41.367 40.800 0.180 0.000 1.086 143 D HN 0.531 nan 8.370 nan 0.000 0.510 144 F N 0.083 120.041 119.950 0.012 0.000 2.664 144 F HA 0.810 5.330 4.527 -0.010 0.000 0.317 144 F C -1.414 174.410 175.800 0.040 0.000 1.108 144 F CA -1.643 56.371 58.000 0.022 0.000 0.957 144 F CB 1.133 40.138 39.000 0.009 0.000 1.365 144 F HN -0.187 nan 8.300 nan 0.000 0.475 145 A N 1.316 124.251 122.820 0.191 0.000 2.485 145 A HA 0.799 5.116 4.320 -0.007 0.000 0.292 145 A C -1.661 176.102 177.584 0.299 0.000 1.147 145 A CA -1.015 51.101 52.037 0.132 0.000 0.750 145 A CB 2.053 21.213 19.000 0.267 0.000 1.331 145 A HN 0.955 nan 8.150 nan 0.000 0.419 146 K N 0.634 121.159 120.400 0.208 0.000 2.378 146 K HA 0.481 4.798 4.320 -0.007 0.000 0.252 146 K C -2.046 174.612 176.600 0.098 0.000 0.931 146 K CA -0.433 55.965 56.287 0.184 0.000 0.794 146 K CB 1.672 34.228 32.500 0.094 0.000 1.181 146 K HN 0.747 nan 8.250 nan 0.000 0.425 147 W N 6.234 127.371 121.300 -0.271 0.000 2.934 147 W HA 0.322 4.981 4.660 -0.001 0.000 0.333 147 W C -1.810 174.529 176.519 -0.300 0.000 1.035 147 W CA -0.618 56.414 57.345 -0.522 0.000 1.256 147 W CB 1.187 29.745 29.460 -1.502 0.000 1.306 147 W HN 0.691 nan 8.180 nan 0.000 0.430 148 R N 5.157 125.526 120.500 -0.217 0.000 2.255 148 R HA 0.603 4.939 4.340 -0.007 0.000 0.326 148 R C -1.085 175.166 176.300 -0.080 0.000 0.986 148 R CA 0.065 56.116 56.100 -0.082 0.000 0.847 148 R CB 0.776 31.021 30.300 -0.090 0.000 1.111 148 R HN 0.423 nan 8.270 nan 0.000 0.452 149 C N 4.089 123.427 119.300 0.064 0.000 2.411 149 C HA 0.609 5.065 4.460 -0.007 0.000 0.330 149 C C -0.544 174.465 174.990 0.032 0.000 1.224 149 C CA -0.571 58.492 59.018 0.074 0.000 1.770 149 C CB 1.531 29.354 27.740 0.137 0.000 2.297 149 C HN 0.566 nan 8.230 nan 0.000 0.507 150 V N 4.651 124.576 119.914 0.017 0.000 2.531 150 V HA 0.580 4.696 4.120 -0.007 0.000 0.301 150 V C -0.407 175.698 176.094 0.018 0.000 1.034 150 V CA -0.319 61.988 62.300 0.013 0.000 0.865 150 V CB 1.414 33.234 31.823 -0.005 0.000 0.995 150 V HN 0.692 nan 8.190 nan 0.000 0.424 151 L N 3.828 125.064 121.223 0.022 0.000 2.341 151 L HA 0.725 5.061 4.340 -0.007 0.000 0.267 151 L C -0.460 176.422 176.870 0.020 0.000 1.009 151 L CA -0.734 54.118 54.840 0.020 0.000 0.819 151 L CB 2.421 44.490 42.059 0.017 0.000 1.323 151 L HN 0.563 nan 8.230 nan 0.000 0.425 152 K N 1.888 122.297 120.400 0.016 0.000 2.422 152 K HA 0.589 4.905 4.320 -0.007 0.000 0.251 152 K C -1.324 175.269 176.600 -0.013 0.000 0.933 152 K CA -0.613 55.683 56.287 0.015 0.000 0.798 152 K CB 2.028 34.545 32.500 0.028 0.000 1.238 152 K HN 0.509 nan 8.250 nan 0.000 0.428 153 I N 3.269 123.806 120.570 -0.055 0.000 2.352 153 I HA 0.368 4.534 4.170 -0.007 0.000 0.290 153 I C 0.585 176.664 176.117 -0.063 0.000 1.036 153 I CA -0.037 61.182 61.300 -0.135 0.000 1.336 153 I CB 1.319 39.044 38.000 -0.458 0.000 1.407 153 I HN 0.817 nan 8.210 nan 0.000 0.497 154 G N 4.182 112.956 108.800 -0.044 0.000 2.682 154 G HA2 0.207 4.163 3.960 -0.007 0.000 0.303 154 G HA3 0.207 4.163 3.960 -0.007 0.000 0.303 154 G C 0.156 175.014 174.900 -0.069 0.000 1.341 154 G CA -0.247 44.831 45.100 -0.036 0.000 0.784 154 G HN 0.401 nan 8.290 nan 0.000 0.497 155 E N -0.217 119.887 120.200 -0.160 0.000 2.085 155 E HA -0.123 4.223 4.350 -0.007 0.000 0.194 155 E C 1.142 177.623 176.600 -0.199 0.000 0.994 155 E CA 1.347 57.584 56.400 -0.272 0.000 0.801 155 E CB -0.020 29.353 29.700 -0.546 0.000 0.743 155 E HN 0.497 nan 8.360 nan 0.000 0.453 156 H N -1.057 118.025 119.070 0.020 0.000 2.674 156 H HA 0.221 4.773 4.556 -0.006 0.000 0.274 156 H C 0.139 175.479 175.328 0.020 0.000 1.121 156 H CA 0.217 56.277 56.048 0.020 0.000 1.132 156 H CB 0.293 30.067 29.762 0.019 0.000 1.606 156 H HN 0.030 nan 8.280 nan 0.000 0.558 157 T N -0.848 113.755 114.554 0.082 0.000 2.907 157 T HA 0.441 4.787 4.350 -0.007 0.000 0.292 157 T C -3.141 171.576 174.700 0.029 0.000 1.043 157 T CA -2.288 59.845 62.100 0.055 0.000 1.003 157 T CB 3.345 72.235 68.868 0.037 0.000 1.084 157 T HN -0.159 nan 8.240 nan 0.000 0.483 158 P HA 0.235 nan 4.420 nan 0.000 0.280 158 P C 0.166 177.494 177.300 0.047 0.000 1.244 158 P CA -0.252 62.868 63.100 0.033 0.000 0.784 158 P CB 0.897 32.609 31.700 0.021 0.000 0.913 159 S N 2.080 117.809 115.700 0.049 0.000 2.624 159 S HA 0.359 4.825 4.470 -0.007 0.000 0.263 159 S C 1.649 176.270 174.600 0.036 0.000 1.287 159 S CA -0.036 58.193 58.200 0.049 0.000 0.990 159 S CB 0.397 63.624 63.200 0.047 0.000 0.950 159 S HN 0.509 nan 8.310 nan 0.000 0.561 160 A N 0.626 123.465 122.820 0.032 0.000 1.908 160 A HA -0.068 4.248 4.320 -0.007 0.000 0.218 160 A C 2.068 179.665 177.584 0.021 0.000 1.181 160 A CA 1.756 53.808 52.037 0.025 0.000 0.627 160 A CB -1.149 17.865 19.000 0.022 0.000 0.818 160 A HN 0.935 nan 8.150 nan 0.000 0.445 161 L N -0.192 121.044 121.223 0.022 0.000 1.994 161 L HA -0.077 4.259 4.340 -0.007 0.000 0.208 161 L C 2.707 179.590 176.870 0.023 0.000 1.071 161 L CA 2.422 57.275 54.840 0.022 0.000 0.745 161 L CB -1.022 41.050 42.059 0.022 0.000 0.892 161 L HN 0.355 nan 8.230 nan 0.000 0.431 162 A N -0.127 122.708 122.820 0.025 0.000 1.892 162 A HA -0.246 4.070 4.320 -0.007 0.000 0.218 162 A C 2.305 179.902 177.584 0.021 0.000 1.188 162 A CA 2.442 54.494 52.037 0.025 0.000 0.631 162 A CB -1.034 17.983 19.000 0.027 0.000 0.822 162 A HN 0.563 nan 8.150 nan 0.000 0.447 163 I N -1.027 119.553 120.570 0.017 0.000 2.179 163 I HA -0.274 3.892 4.170 -0.007 0.000 0.242 163 I C 2.790 178.909 176.117 0.004 0.000 1.088 163 I CA 1.752 63.057 61.300 0.008 0.000 1.357 163 I CB -0.346 37.657 38.000 0.005 0.000 1.051 163 I HN 0.445 nan 8.210 nan 0.000 0.409 164 M N 0.857 120.462 119.600 0.008 0.000 2.086 164 M HA -0.236 4.240 4.480 -0.007 0.000 0.261 164 M C 2.216 178.521 176.300 0.009 0.000 1.067 164 M CA 2.121 57.426 55.300 0.008 0.000 1.116 164 M CB -0.583 32.026 32.600 0.014 0.000 1.348 164 M HN 0.157 nan 8.290 nan 0.000 0.407 165 E N 0.885 121.095 120.200 0.016 0.000 2.072 165 E HA -0.163 4.183 4.350 -0.007 0.000 0.191 165 E C 1.621 178.232 176.600 0.020 0.000 0.985 165 E CA 1.896 58.309 56.400 0.022 0.000 0.801 165 E CB -0.531 29.188 29.700 0.031 0.000 0.750 165 E HN 0.560 nan 8.360 nan 0.000 0.452 166 N N 0.052 118.765 118.700 0.023 0.000 2.188 166 N HA -0.116 4.620 4.740 -0.007 0.000 0.184 166 N C 1.652 177.153 175.510 -0.014 0.000 1.018 166 N CA 1.326 54.395 53.050 0.032 0.000 0.858 166 N CB -0.214 38.296 38.487 0.038 0.000 0.989 166 N HN 0.320 nan 8.380 nan 0.000 0.426 167 A N 1.245 124.044 122.820 -0.035 0.000 1.930 167 A HA -0.154 4.162 4.320 -0.007 0.000 0.217 167 A C 2.117 179.630 177.584 -0.117 0.000 1.175 167 A CA 1.527 53.517 52.037 -0.078 0.000 0.627 167 A CB -0.679 18.285 19.000 -0.061 0.000 0.815 167 A HN 0.300 nan 8.150 nan 0.000 0.443 168 N N -0.491 118.161 118.700 -0.080 0.000 2.142 168 N HA -0.117 4.619 4.740 -0.007 0.000 0.186 168 N C 1.549 176.930 175.510 -0.214 0.000 1.023 168 N CA 1.494 54.477 53.050 -0.112 0.000 0.852 168 N CB -0.264 38.223 38.487 -0.001 0.000 0.998 168 N HN 0.134 nan 8.380 nan 0.000 0.424 169 V N 0.417 120.254 119.914 -0.130 0.000 2.427 169 V HA -0.100 4.016 4.120 -0.007 0.000 0.248 169 V C 2.045 177.914 176.094 -0.374 0.000 1.051 169 V CA 1.251 63.450 62.300 -0.167 0.000 1.048 169 V CB -0.362 31.477 31.823 0.026 0.000 0.666 169 V HN 0.352 nan 8.190 nan 0.000 0.456 170 L N -0.041 120.997 121.223 -0.307 0.000 2.046 170 L HA -0.141 4.195 4.340 -0.007 0.000 0.208 170 L C 2.737 179.424 176.870 -0.304 0.000 1.077 170 L CA 1.695 56.333 54.840 -0.337 0.000 0.747 170 L CB -0.777 41.176 42.059 -0.177 0.000 0.896 170 L HN 0.423 nan 8.230 nan 0.000 0.432 171 A N -0.442 122.147 122.820 -0.384 0.000 1.933 171 A HA -0.178 4.138 4.320 -0.007 0.000 0.218 171 A C 2.373 179.628 177.584 -0.547 0.000 1.175 171 A CA 1.225 52.959 52.037 -0.504 0.000 0.628 171 A CB -0.360 18.189 19.000 -0.752 0.000 0.814 171 A HN 0.238 nan 8.150 nan 0.000 0.444 172 R N -1.389 118.786 120.500 -0.542 0.000 2.066 172 R HA -0.146 4.191 4.340 -0.007 0.000 0.232 172 R C 2.123 178.267 176.300 -0.260 0.000 1.131 172 R CA 1.774 57.686 56.100 -0.313 0.000 0.955 172 R CB -1.206 28.972 30.300 -0.204 0.000 0.851 172 R HN 0.785 nan 8.270 nan 0.000 0.432 173 Y N 1.180 121.159 120.300 -0.534 0.000 2.128 173 Y HA -0.204 4.343 4.550 -0.004 0.000 0.284 173 Y C 2.158 177.882 175.900 -0.293 0.000 1.154 173 Y CA 1.516 59.281 58.100 -0.557 0.000 1.149 173 Y CB -0.593 37.152 38.460 -1.191 0.000 0.976 173 Y HN 0.044 nan 8.280 nan 0.000 0.505 174 A N -0.444 121.940 122.820 -0.728 0.000 1.933 174 A HA -0.182 4.134 4.320 -0.007 0.000 0.218 174 A C 2.532 179.912 177.584 -0.340 0.000 1.175 174 A CA 1.895 53.539 52.037 -0.654 0.000 0.628 174 A CB -1.435 17.338 19.000 -0.379 0.000 0.814 174 A HN 0.571 nan 8.150 nan 0.000 0.444 175 S N -0.375 115.192 115.700 -0.222 0.000 2.356 175 S HA -0.120 4.347 4.470 -0.007 0.000 0.223 175 S C 1.894 176.450 174.600 -0.074 0.000 1.032 175 S CA 1.487 59.636 58.200 -0.085 0.000 1.005 175 S CB -0.487 62.709 63.200 -0.008 0.000 0.867 175 S HN 0.492 nan 8.310 nan 0.000 0.449 176 I N 0.817 121.330 120.570 -0.096 0.000 2.315 176 I HA -0.191 3.975 4.170 -0.007 0.000 0.248 176 I C 2.544 178.630 176.117 -0.051 0.000 1.117 176 I CA 0.736 62.008 61.300 -0.047 0.000 1.404 176 I CB -0.477 37.513 38.000 -0.016 0.000 1.071 176 I HN 0.416 nan 8.210 nan 0.000 0.419 177 C N 0.387 119.609 119.300 -0.129 0.000 2.432 177 C HA -0.177 4.279 4.460 -0.007 0.000 0.277 177 C C 2.838 177.800 174.990 -0.045 0.000 1.249 177 C CA 0.909 59.868 59.018 -0.097 0.000 1.725 177 C CB -1.045 26.549 27.740 -0.243 0.000 2.028 177 C HN 0.514 nan 8.230 nan 0.000 0.477 178 Q N -0.211 119.554 119.800 -0.059 0.000 2.226 178 Q HA -0.182 4.154 4.340 -0.007 0.000 0.204 178 Q C 2.178 178.182 176.000 0.007 0.000 0.975 178 Q CA 0.966 56.767 55.803 -0.002 0.000 0.866 178 Q CB -0.246 28.505 28.738 0.021 0.000 0.915 178 Q HN 0.682 nan 8.270 nan 0.000 0.440 179 Q N 0.251 120.050 119.800 -0.001 0.000 2.369 179 Q HA -0.046 4.291 4.340 -0.007 0.000 0.206 179 Q C 0.315 176.321 176.000 0.011 0.000 0.963 179 Q CA 0.896 56.702 55.803 0.005 0.000 0.894 179 Q CB 0.112 28.853 28.738 0.006 0.000 0.965 179 Q HN 0.400 nan 8.270 nan 0.000 0.475 180 N N -1.037 117.674 118.700 0.018 0.000 2.275 180 N HA 0.219 4.955 4.740 -0.007 0.000 0.236 180 N C 0.271 175.804 175.510 0.039 0.000 1.154 180 N CA 0.468 53.535 53.050 0.029 0.000 0.866 180 N CB 1.309 39.819 38.487 0.039 0.000 1.093 180 N HN 0.197 nan 8.380 nan 0.000 0.515 181 G N 0.620 109.441 108.800 0.036 0.000 2.179 181 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.257 181 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.257 181 G C -0.274 174.666 174.900 0.066 0.000 1.010 181 G CA -0.076 45.052 45.100 0.047 0.000 0.736 181 G HN 0.225 nan 8.290 nan 0.000 0.513 182 I N 0.786 121.394 120.570 0.064 0.000 2.378 182 I HA 0.356 4.522 4.170 -0.007 0.000 0.291 182 I C 0.723 176.886 176.117 0.076 0.000 0.992 182 I CA -1.243 60.108 61.300 0.084 0.000 1.154 182 I CB 1.618 39.669 38.000 0.085 0.000 1.315 182 I HN -0.139 nan 8.210 nan 0.000 0.448 183 V N 9.402 129.393 119.914 0.127 0.000 2.427 183 V HA 0.193 4.309 4.120 -0.007 0.000 0.268 183 V C -1.906 174.255 176.094 0.112 0.000 1.046 183 V CA -1.134 61.228 62.300 0.103 0.000 0.970 183 V CB 0.993 32.877 31.823 0.101 0.000 1.001 183 V HN 0.565 nan 8.190 nan 0.000 0.476 184 P HA 0.367 nan 4.420 nan 0.000 0.292 184 P C -0.605 176.750 177.300 0.091 0.000 1.287 184 P CA -0.341 62.734 63.100 -0.043 0.000 0.800 184 P CB 1.277 32.692 31.700 -0.474 0.000 0.945 185 I N 3.862 124.592 120.570 0.266 0.000 2.312 185 I HA 0.126 4.292 4.170 -0.007 0.000 0.291 185 I C 0.392 176.659 176.117 0.249 0.000 1.031 185 I CA -0.870 60.545 61.300 0.192 0.000 1.293 185 I CB 1.314 39.440 38.000 0.210 0.000 1.403 185 I HN 0.035 nan 8.210 nan 0.000 0.484 186 V N 6.856 126.843 119.914 0.123 0.000 2.427 186 V HA 0.104 4.220 4.120 -0.007 0.000 0.268 186 V C 0.414 176.537 176.094 0.048 0.000 1.046 186 V CA -0.203 62.153 62.300 0.093 0.000 0.970 186 V CB 0.751 32.538 31.823 -0.060 0.000 1.001 186 V HN 0.707 nan 8.190 nan 0.000 0.476 187 E N 8.056 128.307 120.200 0.084 0.000 2.256 187 E HA 0.353 4.699 4.350 -0.007 0.000 0.243 187 E C -2.588 174.046 176.600 0.056 0.000 0.925 187 E CA -1.865 54.573 56.400 0.063 0.000 0.748 187 E CB 1.743 31.494 29.700 0.085 0.000 1.206 187 E HN 0.474 nan 8.360 nan 0.000 0.428 188 P HA 0.185 nan 4.420 nan 0.000 0.220 188 P C -0.859 176.460 177.300 0.031 0.000 1.828 188 P CA -0.376 62.736 63.100 0.019 0.000 1.159 188 P CB 0.270 31.959 31.700 -0.019 0.000 1.758 189 E N 3.551 123.776 120.200 0.042 0.000 2.290 189 E HA 0.205 4.551 4.350 -0.007 0.000 0.277 189 E C -0.683 175.945 176.600 0.046 0.000 1.035 189 E CA -0.458 55.973 56.400 0.052 0.000 0.873 189 E CB 0.404 30.136 29.700 0.052 0.000 1.029 189 E HN 0.359 nan 8.360 nan 0.000 0.419 190 I N 6.512 127.116 120.570 0.056 0.000 2.307 190 I HA 0.156 4.322 4.170 -0.007 0.000 0.289 190 I C 0.103 176.266 176.117 0.076 0.000 1.021 190 I CA -0.667 60.663 61.300 0.050 0.000 1.224 190 I CB 0.761 38.785 38.000 0.040 0.000 1.376 190 I HN 0.506 nan 8.210 nan 0.000 0.470 191 L N 8.411 129.679 121.223 0.075 0.000 2.499 191 L HA 0.070 4.406 4.340 -0.007 0.000 0.281 191 L C -1.058 175.919 176.870 0.179 0.000 1.234 191 L CA -0.788 54.119 54.840 0.112 0.000 0.839 191 L CB 0.186 42.301 42.059 0.094 0.000 1.104 191 L HN 0.465 nan 8.230 nan 0.000 0.500 192 P HA 0.048 nan 4.420 nan 0.000 0.255 192 P C -0.338 177.162 177.300 0.334 0.000 1.248 192 P CA -0.112 63.163 63.100 0.292 0.000 0.807 192 P CB 0.152 32.007 31.700 0.259 0.000 1.150 193 D N 0.993 121.606 120.400 0.355 0.000 2.506 193 D HA 0.354 4.990 4.640 -0.007 0.000 0.234 193 D C 1.337 177.817 176.300 0.299 0.000 1.143 193 D CA 1.901 56.098 54.000 0.329 0.000 0.871 193 D CB -0.056 40.902 40.800 0.263 0.000 1.190 193 D HN 0.267 nan 8.370 nan 0.000 0.459 194 G N 1.561 110.483 108.800 0.203 0.000 2.408 194 G HA2 0.000 3.957 3.960 -0.007 0.000 0.682 194 G HA3 0.000 3.957 3.960 -0.007 0.000 0.682 194 G C -0.492 174.427 174.900 0.031 0.000 1.303 194 G CA -0.135 45.078 45.100 0.188 0.000 0.966 194 G HN 0.580 nan 8.290 nan 0.000 0.560 195 D N -0.794 119.627 120.400 0.036 0.000 2.462 195 D HA 0.062 4.698 4.640 -0.007 0.000 0.221 195 D C 0.879 177.133 176.300 -0.076 0.000 1.173 195 D CA 0.210 54.172 54.000 -0.064 0.000 0.831 195 D CB -0.573 40.216 40.800 -0.019 0.000 1.001 195 D HN 0.850 nan 8.370 nan 0.000 0.499 196 H N 0.555 119.637 119.070 0.021 0.000 2.822 196 H HA 0.251 4.802 4.556 -0.008 0.000 0.373 196 H C -0.133 175.216 175.328 0.036 0.000 1.223 196 H CA 0.060 56.123 56.048 0.024 0.000 1.436 196 H CB 0.396 30.174 29.762 0.026 0.000 1.439 196 H HN 0.069 nan 8.280 nan 0.000 0.618 197 D N 0.267 120.731 120.400 0.107 0.000 2.549 197 D HA 0.052 4.688 4.640 -0.007 0.000 0.270 197 D C 1.393 177.705 176.300 0.020 0.000 1.181 197 D CA -0.892 53.158 54.000 0.083 0.000 1.070 197 D CB 0.752 41.655 40.800 0.172 0.000 1.154 197 D HN 0.405 nan 8.370 nan 0.000 0.602 198 L N 0.028 121.125 121.223 -0.210 0.000 2.012 198 L HA -0.149 4.187 4.340 -0.007 0.000 0.210 198 L C 2.202 179.008 176.870 -0.107 0.000 1.073 198 L CA 2.294 56.906 54.840 -0.381 0.000 0.748 198 L CB -1.006 40.454 42.059 -0.998 0.000 0.891 198 L HN 0.682 nan 8.230 nan 0.000 0.431 199 K N -1.290 119.093 120.400 -0.028 0.000 2.209 199 K HA -0.225 4.091 4.320 -0.007 0.000 0.204 199 K C 2.219 178.872 176.600 0.088 0.000 1.048 199 K CA 1.358 57.669 56.287 0.040 0.000 0.940 199 K CB -0.397 32.135 32.500 0.053 0.000 0.729 199 K HN 0.135 nan 8.250 nan 0.000 0.451 200 R N 1.421 121.979 120.500 0.097 0.000 2.075 200 R HA -0.066 4.270 4.340 -0.007 0.000 0.232 200 R C 2.274 178.651 176.300 0.128 0.000 1.126 200 R CA 1.631 57.801 56.100 0.116 0.000 0.963 200 R CB -1.128 29.258 30.300 0.143 0.000 0.858 200 R HN 0.453 nan 8.270 nan 0.000 0.435 201 C N 0.323 119.713 119.300 0.150 0.000 2.425 201 C HA -0.038 4.418 4.460 -0.007 0.000 0.277 201 C C 2.639 177.678 174.990 0.082 0.000 1.280 201 C CA 1.246 60.328 59.018 0.106 0.000 1.744 201 C CB -0.885 26.949 27.740 0.156 0.000 1.989 201 C HN 0.667 nan 8.230 nan 0.000 0.491 202 Q N -1.413 118.437 119.800 0.082 0.000 2.084 202 Q HA -0.238 4.098 4.340 -0.007 0.000 0.202 202 Q C 2.078 178.139 176.000 0.102 0.000 0.978 202 Q CA 2.104 57.953 55.803 0.077 0.000 0.844 202 Q CB -0.482 28.296 28.738 0.067 0.000 0.898 202 Q HN 0.856 nan 8.270 nan 0.000 0.426 203 Y N 0.217 120.527 120.300 0.016 0.000 2.128 203 Y HA -0.251 4.294 4.550 -0.007 0.000 0.284 203 Y C 2.019 177.926 175.900 0.012 0.000 1.154 203 Y CA 1.736 59.846 58.100 0.017 0.000 1.149 203 Y CB -0.287 38.182 38.460 0.016 0.000 0.976 203 Y HN -0.051 nan 8.280 nan 0.000 0.505 204 V N -0.740 119.239 119.914 0.108 0.000 2.358 204 V HA -0.308 3.808 4.120 -0.007 0.000 0.246 204 V C 2.245 178.319 176.094 -0.034 0.000 1.047 204 V CA 2.358 64.666 62.300 0.015 0.000 1.035 204 V CB -1.116 30.725 31.823 0.030 0.000 0.658 204 V HN 0.461 nan 8.190 nan 0.000 0.452 205 T N -0.395 114.157 114.554 -0.004 0.000 2.746 205 T HA -0.209 4.137 4.350 -0.007 0.000 0.267 205 T C 1.820 176.508 174.700 -0.020 0.000 1.039 205 T CA 1.710 63.812 62.100 0.004 0.000 1.142 205 T CB -0.215 68.674 68.868 0.035 0.000 0.866 205 T HN 0.591 nan 8.240 nan 0.000 0.444 206 E N 0.501 120.670 120.200 -0.053 0.000 2.077 206 E HA -0.114 4.232 4.350 -0.007 0.000 0.193 206 E C 2.418 178.956 176.600 -0.103 0.000 0.989 206 E CA 0.754 57.112 56.400 -0.071 0.000 0.800 206 E CB 0.055 29.697 29.700 -0.097 0.000 0.746 206 E HN 0.209 nan 8.360 nan 0.000 0.452 207 K N 0.470 120.759 120.400 -0.185 0.000 2.057 207 K HA -0.078 4.238 4.320 -0.007 0.000 0.206 207 K C 2.230 178.785 176.600 -0.074 0.000 1.050 207 K CA 0.674 56.862 56.287 -0.163 0.000 0.935 207 K CB -0.652 31.710 32.500 -0.230 0.000 0.715 207 K HN 0.059 nan 8.250 nan 0.000 0.439 208 V N 2.006 121.887 119.914 -0.055 0.000 2.295 208 V HA -0.202 3.914 4.120 -0.007 0.000 0.246 208 V C 2.441 178.524 176.094 -0.018 0.000 1.049 208 V CA 1.451 63.734 62.300 -0.028 0.000 1.024 208 V CB -0.451 31.362 31.823 -0.017 0.000 0.648 208 V HN 0.183 nan 8.190 nan 0.000 0.447 209 L N -0.089 121.137 121.223 0.005 0.000 2.141 209 L HA -0.111 4.226 4.340 -0.007 0.000 0.209 209 L C 2.698 179.640 176.870 0.120 0.000 1.094 209 L CA 1.304 56.182 54.840 0.063 0.000 0.763 209 L CB -0.777 41.342 42.059 0.100 0.000 0.908 209 L HN 0.365 nan 8.230 nan 0.000 0.437 210 A N 0.236 123.093 122.820 0.063 0.000 1.902 210 A HA -0.148 4.168 4.320 -0.007 0.000 0.217 210 A C 2.542 180.157 177.584 0.053 0.000 1.181 210 A CA 1.693 53.770 52.037 0.067 0.000 0.623 210 A CB -0.600 18.408 19.000 0.014 0.000 0.818 210 A HN 0.384 nan 8.150 nan 0.000 0.443 211 A N -0.639 122.188 122.820 0.011 0.000 1.930 211 A HA 0.052 4.368 4.320 -0.007 0.000 0.217 211 A C 2.222 179.785 177.584 -0.035 0.000 1.175 211 A CA 1.645 53.678 52.037 -0.007 0.000 0.627 211 A CB -0.852 18.139 19.000 -0.016 0.000 0.815 211 A HN 0.351 nan 8.150 nan 0.000 0.443 212 V N -1.463 118.403 119.914 -0.080 0.000 2.295 212 V HA -0.279 3.837 4.120 -0.007 0.000 0.246 212 V C 2.358 178.274 176.094 -0.298 0.000 1.049 212 V CA 2.032 64.202 62.300 -0.216 0.000 1.024 212 V CB -1.010 30.617 31.823 -0.326 0.000 0.648 212 V HN 0.665 nan 8.190 nan 0.000 0.447 213 Y N 0.204 120.486 120.300 -0.030 0.000 2.373 213 Y HA -0.119 4.427 4.550 -0.007 0.000 0.293 213 Y C 2.383 178.277 175.900 -0.010 0.000 1.129 213 Y CA 1.517 59.603 58.100 -0.024 0.000 1.226 213 Y CB -0.303 38.143 38.460 -0.023 0.000 1.000 213 Y HN 0.171 nan 8.280 nan 0.000 0.549 214 K N 0.827 121.282 120.400 0.092 0.000 2.097 214 K HA -0.054 4.262 4.320 -0.007 0.000 0.205 214 K C 2.111 178.734 176.600 0.037 0.000 1.050 214 K CA 1.337 57.661 56.287 0.062 0.000 0.938 214 K CB -0.544 31.981 32.500 0.042 0.000 0.718 214 K HN 0.142 nan 8.250 nan 0.000 0.442 215 A N 0.730 123.557 122.820 0.011 0.000 1.898 215 A HA -0.050 4.266 4.320 -0.007 0.000 0.216 215 A C 2.193 179.809 177.584 0.053 0.000 1.181 215 A CA 1.438 53.497 52.037 0.036 0.000 0.620 215 A CB -0.650 18.331 19.000 -0.032 0.000 0.819 215 A HN 0.313 nan 8.150 nan 0.000 0.442 216 L N -0.622 120.582 121.223 -0.032 0.000 2.131 216 L HA -0.148 4.188 4.340 -0.007 0.000 0.210 216 L C 2.899 179.796 176.870 0.045 0.000 1.092 216 L CA 1.445 56.270 54.840 -0.025 0.000 0.759 216 L CB -0.426 41.592 42.059 -0.069 0.000 0.903 216 L HN 0.525 nan 8.230 nan 0.000 0.435 217 S N -0.183 115.551 115.700 0.056 0.000 2.355 217 S HA -0.185 4.281 4.470 -0.007 0.000 0.222 217 S C 1.621 176.198 174.600 -0.038 0.000 1.031 217 S CA 1.420 59.650 58.200 0.050 0.000 0.993 217 S CB -0.152 63.086 63.200 0.063 0.000 0.859 217 S HN 0.381 nan 8.310 nan 0.000 0.453 218 D N 0.580 120.946 120.400 -0.056 0.000 2.182 218 D HA -0.080 4.556 4.640 -0.007 0.000 0.201 218 D C 1.321 177.327 176.300 -0.490 0.000 0.986 218 D CA 1.090 54.972 54.000 -0.196 0.000 0.847 218 D CB -0.450 40.285 40.800 -0.109 0.000 0.942 218 D HN 0.606 nan 8.370 nan 0.000 0.467 219 H N -0.099 118.778 119.070 -0.321 0.000 2.524 219 H HA 0.032 4.585 4.556 -0.005 0.000 0.280 219 H C -0.006 175.177 175.328 -0.242 0.000 1.018 219 H CA 0.189 56.051 56.048 -0.310 0.000 1.165 219 H CB 0.113 29.787 29.762 -0.146 0.000 1.411 219 H HN 0.285 nan 8.280 nan 0.000 0.569 220 H N -0.666 118.462 119.070 0.097 0.000 2.770 220 H HA -0.152 4.400 4.556 -0.006 0.000 0.309 220 H C 0.189 175.575 175.328 0.097 0.000 1.206 220 H CA 0.324 56.422 56.048 0.083 0.000 1.147 220 H CB -2.112 27.688 29.762 0.063 0.000 1.422 220 H HN 0.282 nan 8.280 nan 0.000 0.420 221 I N 0.759 121.423 120.570 0.156 0.000 2.474 221 I HA -0.037 4.129 4.170 -0.007 0.000 0.287 221 I C 1.132 177.357 176.117 0.181 0.000 1.048 221 I CA -0.468 60.909 61.300 0.129 0.000 1.383 221 I CB 0.029 38.057 38.000 0.046 0.000 1.412 221 I HN 0.147 nan 8.210 nan 0.000 0.531 222 Y N 6.801 127.128 120.300 0.045 0.000 2.627 222 Y HA 0.225 4.772 4.550 -0.006 0.000 0.347 222 Y C 0.887 176.815 175.900 0.046 0.000 1.099 222 Y CA -0.208 57.920 58.100 0.047 0.000 1.408 222 Y CB 0.322 38.803 38.460 0.036 0.000 1.247 222 Y HN 0.517 nan 8.280 nan 0.000 0.506 223 L N 2.892 124.024 121.223 -0.151 0.000 2.081 223 L HA -0.247 4.089 4.340 -0.007 0.000 0.212 223 L C 1.685 178.362 176.870 -0.321 0.000 1.080 223 L CA 1.652 56.400 54.840 -0.153 0.000 0.754 223 L CB -0.223 41.812 42.059 -0.039 0.000 0.893 223 L HN 0.500 nan 8.230 nan 0.000 0.433 224 E N 0.190 120.004 120.200 -0.644 0.000 2.265 224 E HA -0.123 4.223 4.350 -0.007 0.000 0.196 224 E C 1.736 178.083 176.600 -0.422 0.000 0.996 224 E CA 1.037 57.120 56.400 -0.528 0.000 0.832 224 E CB -0.229 29.138 29.700 -0.555 0.000 0.756 224 E HN 0.451 nan 8.360 nan 0.000 0.491 225 G N 0.510 108.991 108.800 -0.532 0.000 3.702 225 G HA2 0.137 4.094 3.960 -0.007 0.000 0.288 225 G HA3 0.137 4.094 3.960 -0.007 0.000 0.288 225 G C -0.038 174.839 174.900 -0.039 0.000 1.193 225 G CA 0.263 45.330 45.100 -0.055 0.000 0.952 225 G HN 0.220 nan 8.290 nan 0.000 0.544 226 T N -2.415 112.078 114.554 -0.102 0.000 2.865 226 T HA 0.774 5.120 4.350 -0.007 0.000 0.294 226 T C -0.837 173.807 174.700 -0.093 0.000 1.119 226 T CA -0.834 61.225 62.100 -0.070 0.000 1.007 226 T CB 2.294 71.132 68.868 -0.050 0.000 1.225 226 T HN -0.049 nan 8.240 nan 0.000 0.515 227 L N 0.532 121.709 121.223 -0.077 0.000 2.350 227 L HA 0.750 5.086 4.340 -0.007 0.000 0.260 227 L C -1.475 175.345 176.870 -0.083 0.000 1.015 227 L CA -1.352 53.419 54.840 -0.115 0.000 0.821 227 L CB 2.290 44.257 42.059 -0.153 0.000 1.370 227 L HN 0.645 nan 8.230 nan 0.000 0.416 228 L N 2.065 123.208 121.223 -0.135 0.000 2.341 228 L HA 0.458 4.794 4.340 -0.007 0.000 0.278 228 L C -0.592 176.174 176.870 -0.174 0.000 1.005 228 L CA -0.129 54.635 54.840 -0.126 0.000 0.818 228 L CB 1.388 43.365 42.059 -0.136 0.000 1.259 228 L HN 0.512 nan 8.230 nan 0.000 0.418 229 K N 7.194 127.537 120.400 -0.096 0.000 2.499 229 K HA 0.529 4.845 4.320 -0.007 0.000 0.215 229 K C -2.753 173.835 176.600 -0.021 0.000 1.041 229 K CA -1.538 54.709 56.287 -0.067 0.000 1.031 229 K CB 0.890 33.396 32.500 0.011 0.000 1.479 229 K HN 0.412 nan 8.250 nan 0.000 0.518 230 P HA 0.191 nan 4.420 nan 0.000 0.288 230 P C -1.210 176.208 177.300 0.198 0.000 1.297 230 P CA -0.746 62.383 63.100 0.049 0.000 0.864 230 P CB 1.015 32.718 31.700 0.004 0.000 1.237 231 N N 0.747 119.560 118.700 0.188 0.000 2.513 231 N HA 0.169 4.905 4.740 -0.007 0.000 0.274 231 N C 0.193 175.863 175.510 0.268 0.000 1.189 231 N CA -0.266 52.912 53.050 0.214 0.000 0.975 231 N CB 0.421 38.993 38.487 0.142 0.000 1.157 231 N HN 0.395 nan 8.380 nan 0.000 0.465 232 M N 0.414 120.125 119.600 0.185 0.000 2.202 232 M HA 0.142 4.618 4.480 -0.007 0.000 0.316 232 M C -0.118 176.213 176.300 0.051 0.000 1.138 232 M CA -0.698 54.618 55.300 0.028 0.000 1.151 232 M CB 0.991 33.489 32.600 -0.170 0.000 1.422 232 M HN 0.215 nan 8.290 nan 0.000 0.471 233 V N 1.705 121.631 119.914 0.020 0.000 2.368 233 V HA 0.321 4.437 4.120 -0.007 0.000 0.266 233 V C 0.293 176.369 176.094 -0.030 0.000 1.045 233 V CA -0.205 62.106 62.300 0.019 0.000 0.899 233 V CB 0.162 31.997 31.823 0.020 0.000 1.006 233 V HN 0.996 nan 8.190 nan 0.000 0.470 234 T N 4.172 118.716 114.554 -0.017 0.000 2.865 234 T HA 0.678 5.024 4.350 -0.007 0.000 0.294 234 T C -3.009 171.643 174.700 -0.079 0.000 1.119 234 T CA -2.094 59.964 62.100 -0.070 0.000 1.007 234 T CB 2.712 71.568 68.868 -0.019 0.000 1.225 234 T HN 0.367 nan 8.240 nan 0.000 0.515 235 P HA 0.338 nan 4.420 nan 0.000 0.274 235 P C 0.506 177.658 177.300 -0.248 0.000 1.256 235 P CA -0.095 62.898 63.100 -0.179 0.000 0.795 235 P CB 0.144 31.807 31.700 -0.062 0.000 1.038 236 G N -0.583 107.831 108.800 -0.642 0.000 2.544 236 G HA2 -0.070 3.886 3.960 -0.007 0.000 0.242 236 G HA3 -0.070 3.886 3.960 -0.007 0.000 0.242 236 G C 1.091 175.820 174.900 -0.286 0.000 1.247 236 G CA -0.116 44.556 45.100 -0.713 0.000 0.840 236 G HN 0.729 nan 8.290 nan 0.000 0.578 237 H N 1.509 120.403 119.070 -0.293 0.000 2.489 237 H HA -0.109 4.447 4.556 -0.000 0.000 0.295 237 H C 2.092 177.218 175.328 -0.337 0.000 1.082 237 H CA 1.512 57.312 56.048 -0.412 0.000 1.295 237 H CB 0.252 29.473 29.762 -0.902 0.000 1.380 237 H HN 0.450 nan 8.280 nan 0.000 0.548 238 A N 0.147 122.829 122.820 -0.231 0.000 2.387 238 A HA 0.142 4.458 4.320 -0.007 0.000 0.234 238 A C 0.976 178.461 177.584 -0.165 0.000 1.253 238 A CA -0.128 51.797 52.037 -0.187 0.000 0.894 238 A CB -0.615 18.346 19.000 -0.065 0.000 0.963 238 A HN 0.424 nan 8.150 nan 0.000 0.508 239 C N 1.345 120.533 119.300 -0.187 0.000 2.662 239 C HA 0.335 4.791 4.460 -0.007 0.000 0.420 239 C C 2.344 177.269 174.990 -0.109 0.000 1.314 239 C CA 0.855 59.797 59.018 -0.125 0.000 1.963 239 C CB 0.045 27.724 27.740 -0.101 0.000 2.686 239 C HN 0.692 nan 8.230 nan 0.000 0.609 240 T N 1.696 116.200 114.554 -0.084 0.000 2.939 240 T HA -0.027 4.319 4.350 -0.007 0.000 0.254 240 T C 0.845 175.477 174.700 -0.113 0.000 1.041 240 T CA 0.497 62.541 62.100 -0.093 0.000 1.142 240 T CB -0.349 68.473 68.868 -0.076 0.000 0.874 240 T HN 0.860 nan 8.240 nan 0.000 0.452 241 Q N 1.802 121.531 119.800 -0.118 0.000 2.300 241 Q HA 0.154 4.490 4.340 -0.007 0.000 0.280 241 Q C -1.051 174.736 176.000 -0.355 0.000 1.033 241 Q CA 0.009 55.667 55.803 -0.242 0.000 0.903 241 Q CB 0.401 28.983 28.738 -0.259 0.000 1.195 241 Q HN 0.199 nan 8.270 nan 0.000 0.386 242 K N 2.867 123.020 120.400 -0.413 0.000 2.098 242 K HA 0.403 4.719 4.320 -0.007 0.000 0.261 242 K C -1.434 174.809 176.600 -0.594 0.000 0.987 242 K CA -0.021 56.059 56.287 -0.346 0.000 0.916 242 K CB 0.957 33.332 32.500 -0.209 0.000 1.039 242 K HN 0.421 nan 8.250 nan 0.000 0.455 243 Y N -0.973 119.265 120.300 -0.105 0.000 2.553 243 Y HA 0.353 4.899 4.550 -0.007 0.000 0.347 243 Y C 0.304 176.110 175.900 -0.157 0.000 1.019 243 Y CA -0.999 57.040 58.100 -0.100 0.000 1.032 243 Y CB 1.967 40.380 38.460 -0.079 0.000 1.284 243 Y HN 0.662 nan 8.280 nan 0.000 0.466 244 S N -0.235 115.478 115.700 0.021 0.000 2.669 244 S HA 0.239 4.705 4.470 -0.007 0.000 0.270 244 S C 0.507 175.035 174.600 -0.120 0.000 1.225 244 S CA -0.581 57.553 58.200 -0.110 0.000 0.991 244 S CB 0.642 63.825 63.200 -0.028 0.000 0.987 244 S HN 0.763 nan 8.310 nan 0.000 0.552 245 H N 0.576 119.674 119.070 0.047 0.000 2.423 245 H HA 0.007 4.558 4.556 -0.008 0.000 0.297 245 H C 1.577 176.924 175.328 0.031 0.000 1.075 245 H CA 1.655 57.723 56.048 0.034 0.000 1.342 245 H CB -0.217 29.563 29.762 0.031 0.000 1.395 245 H HN 0.676 nan 8.280 nan 0.000 0.530 246 E N 0.952 121.231 120.200 0.132 0.000 2.150 246 E HA -0.099 4.247 4.350 -0.007 0.000 0.193 246 E C 2.138 178.780 176.600 0.069 0.000 0.985 246 E CA 0.680 57.134 56.400 0.091 0.000 0.814 246 E CB -0.016 29.729 29.700 0.074 0.000 0.752 246 E HN 0.588 nan 8.360 nan 0.000 0.466 247 E N -0.004 120.236 120.200 0.067 0.000 2.107 247 E HA -0.061 4.285 4.350 -0.007 0.000 0.191 247 E C 2.046 178.658 176.600 0.019 0.000 0.982 247 E CA 0.582 57.020 56.400 0.063 0.000 0.809 247 E CB -0.054 29.724 29.700 0.129 0.000 0.756 247 E HN 0.260 nan 8.360 nan 0.000 0.459 248 I N 1.208 121.785 120.570 0.011 0.000 2.226 248 I HA -0.250 3.916 4.170 -0.007 0.000 0.245 248 I C 2.542 178.653 176.117 -0.010 0.000 1.100 248 I CA 0.892 62.177 61.300 -0.026 0.000 1.374 248 I CB -0.289 37.707 38.000 -0.006 0.000 1.057 248 I HN 0.080 nan 8.210 nan 0.000 0.413 249 A N 0.356 123.189 122.820 0.022 0.000 1.898 249 A HA -0.249 4.067 4.320 -0.007 0.000 0.216 249 A C 2.258 179.869 177.584 0.045 0.000 1.181 249 A CA 1.727 53.779 52.037 0.025 0.000 0.620 249 A CB -0.525 18.505 19.000 0.050 0.000 0.819 249 A HN 0.375 nan 8.150 nan 0.000 0.442 250 M N 0.363 119.991 119.600 0.047 0.000 2.117 250 M HA 0.006 4.482 4.480 -0.007 0.000 0.262 250 M C 2.122 178.453 176.300 0.052 0.000 1.065 250 M CA 1.760 57.092 55.300 0.054 0.000 1.114 250 M CB -0.713 31.917 32.600 0.050 0.000 1.361 250 M HN 0.350 nan 8.290 nan 0.000 0.408 251 A N -1.236 121.602 122.820 0.029 0.000 1.898 251 A HA -0.123 4.193 4.320 -0.007 0.000 0.216 251 A C 2.202 179.812 177.584 0.044 0.000 1.181 251 A CA 2.234 54.284 52.037 0.023 0.000 0.620 251 A CB -1.372 17.613 19.000 -0.025 0.000 0.819 251 A HN 0.563 nan 8.150 nan 0.000 0.442 252 T N -0.259 114.318 114.554 0.039 0.000 2.674 252 T HA -0.121 4.225 4.350 -0.007 0.000 0.265 252 T C 1.881 176.661 174.700 0.132 0.000 1.039 252 T CA 1.729 63.872 62.100 0.070 0.000 1.150 252 T CB -0.474 68.395 68.868 0.001 0.000 0.864 252 T HN 0.140 nan 8.240 nan 0.000 0.427 253 V N 1.549 121.549 119.914 0.144 0.000 2.515 253 V HA -0.164 3.952 4.120 -0.007 0.000 0.250 253 V C 2.737 178.947 176.094 0.192 0.000 1.058 253 V CA 1.836 64.262 62.300 0.210 0.000 1.064 253 V CB -1.114 30.827 31.823 0.197 0.000 0.675 253 V HN 0.543 nan 8.190 nan 0.000 0.461 254 T N 0.445 115.077 114.554 0.130 0.000 2.737 254 T HA -0.113 4.233 4.350 -0.007 0.000 0.265 254 T C 2.108 176.871 174.700 0.106 0.000 1.038 254 T CA 1.566 63.732 62.100 0.110 0.000 1.144 254 T CB -0.376 68.540 68.868 0.080 0.000 0.866 254 T HN 0.566 nan 8.240 nan 0.000 0.434 255 A N 1.170 124.044 122.820 0.090 0.000 1.933 255 A HA 0.007 4.323 4.320 -0.007 0.000 0.218 255 A C 2.290 179.914 177.584 0.066 0.000 1.175 255 A CA 1.197 53.275 52.037 0.068 0.000 0.628 255 A CB -0.804 18.231 19.000 0.058 0.000 0.814 255 A HN 0.471 nan 8.150 nan 0.000 0.444 256 L N -1.376 119.894 121.223 0.078 0.000 2.027 256 L HA -0.150 4.186 4.340 -0.007 0.000 0.206 256 L C 2.820 179.804 176.870 0.192 0.000 1.074 256 L CA 1.449 56.285 54.840 -0.007 0.000 0.745 256 L CB -0.492 41.462 42.059 -0.174 0.000 0.898 256 L HN 0.314 nan 8.230 nan 0.000 0.433 257 R N -0.090 120.631 120.500 0.368 0.000 2.159 257 R HA -0.127 4.209 4.340 -0.007 0.000 0.237 257 R C 2.220 178.633 176.300 0.188 0.000 1.131 257 R CA 1.111 57.428 56.100 0.361 0.000 0.982 257 R CB -0.178 30.252 30.300 0.217 0.000 0.868 257 R HN 0.320 nan 8.270 nan 0.000 0.453 258 R N -0.629 119.946 120.500 0.124 0.000 2.299 258 R HA 0.001 4.337 4.340 -0.007 0.000 0.197 258 R C 1.290 177.619 176.300 0.048 0.000 0.971 258 R CA 1.450 57.593 56.100 0.071 0.000 1.030 258 R CB 0.427 30.758 30.300 0.053 0.000 0.932 258 R HN 0.345 nan 8.270 nan 0.000 0.477 259 T N -5.044 109.537 114.554 0.045 0.000 3.051 259 T HA 0.153 4.500 4.350 -0.007 0.000 0.254 259 T C 0.408 175.045 174.700 -0.104 0.000 0.916 259 T CA -0.320 61.785 62.100 0.008 0.000 0.894 259 T CB 0.318 69.208 68.868 0.037 0.000 1.251 259 T HN -0.181 nan 8.240 nan 0.000 0.517 260 V N 4.540 124.372 119.914 -0.138 0.000 2.368 260 V HA 0.399 4.515 4.120 -0.007 0.000 0.266 260 V C -2.500 173.544 176.094 -0.083 0.000 1.045 260 V CA -1.961 60.098 62.300 -0.401 0.000 0.899 260 V CB 0.540 32.018 31.823 -0.577 0.000 1.006 260 V HN 0.250 nan 8.190 nan 0.000 0.470 261 P HA 0.131 nan 4.420 nan 0.000 0.266 261 P C -2.031 175.341 177.300 0.121 0.000 1.195 261 P CA -1.052 62.003 63.100 -0.074 0.000 0.768 261 P CB 0.163 31.768 31.700 -0.158 0.000 0.838 262 P HA -0.205 nan 4.420 nan 0.000 0.219 262 P C 1.148 178.470 177.300 0.038 0.000 1.146 262 P CA 1.662 64.747 63.100 -0.024 0.000 0.808 262 P CB -0.291 31.337 31.700 -0.120 0.000 0.779 263 A N -0.751 122.078 122.820 0.015 0.000 2.070 263 A HA -0.076 4.240 4.320 -0.007 0.000 0.220 263 A C 1.073 178.647 177.584 -0.016 0.000 1.159 263 A CA 0.710 52.740 52.037 -0.012 0.000 0.656 263 A CB -1.321 17.656 19.000 -0.038 0.000 0.800 263 A HN 0.045 nan 8.150 nan 0.000 0.453 264 V N 1.356 121.291 119.914 0.035 0.000 2.493 264 V HA -0.021 4.095 4.120 -0.007 0.000 0.292 264 V C 1.677 177.785 176.094 0.023 0.000 1.016 264 V CA 0.900 63.200 62.300 -0.000 0.000 1.097 264 V CB 0.425 32.207 31.823 -0.068 0.000 0.947 264 V HN 0.565 nan 8.190 nan 0.000 0.479 265 T N 3.830 118.318 114.554 -0.111 0.000 2.746 265 T HA 0.063 4.409 4.350 -0.007 0.000 0.267 265 T C 0.764 175.364 174.700 -0.167 0.000 1.039 265 T CA 1.513 63.475 62.100 -0.231 0.000 1.142 265 T CB -0.035 68.564 68.868 -0.448 0.000 0.866 265 T HN 0.966 nan 8.240 nan 0.000 0.444 266 G N -0.577 108.130 108.800 -0.155 0.000 2.673 266 G HA2 0.509 4.465 3.960 -0.007 0.000 0.292 266 G HA3 0.509 4.465 3.960 -0.007 0.000 0.292 266 G C -1.998 172.757 174.900 -0.241 0.000 1.450 266 G CA -0.669 44.340 45.100 -0.151 0.000 0.837 266 G HN 0.085 nan 8.290 nan 0.000 0.505 267 V N 1.249 120.981 119.914 -0.303 0.000 2.384 267 V HA 0.624 4.740 4.120 -0.007 0.000 0.287 267 V C 0.201 175.992 176.094 -0.506 0.000 1.020 267 V CA -0.422 61.579 62.300 -0.498 0.000 0.850 267 V CB 1.438 32.818 31.823 -0.739 0.000 0.987 267 V HN 1.046 nan 8.190 nan 0.000 0.436 268 T N 1.954 116.253 114.554 -0.425 0.000 2.947 268 T HA 0.579 4.925 4.350 -0.007 0.000 0.337 268 T C -0.453 174.134 174.700 -0.188 0.000 1.139 268 T CA -0.410 61.514 62.100 -0.293 0.000 0.992 268 T CB -0.231 68.502 68.868 -0.226 0.000 1.043 268 T HN 0.127 nan 8.240 nan 0.000 0.498 269 F N 3.181 123.142 119.950 0.018 0.000 2.563 269 F HA 0.355 4.875 4.527 -0.011 0.000 0.363 269 F C 0.777 176.731 175.800 0.255 0.000 1.123 269 F CA -1.150 56.926 58.000 0.127 0.000 1.307 269 F CB 0.295 39.407 39.000 0.186 0.000 1.115 269 F HN 0.552 nan 8.300 nan 0.000 0.592 270 L N 0.382 121.873 121.223 0.446 0.000 2.325 270 L HA 0.516 4.852 4.340 -0.007 0.000 0.279 270 L C 0.852 177.928 176.870 0.344 0.000 1.054 270 L CA -0.290 54.773 54.840 0.372 0.000 0.804 270 L CB 1.138 43.328 42.059 0.220 0.000 1.200 270 L HN 0.596 nan 8.230 nan 0.000 0.436 271 S N 0.779 116.593 115.700 0.190 0.000 2.461 271 S HA 0.326 4.792 4.470 -0.007 0.000 0.228 271 S C 1.273 175.862 174.600 -0.018 0.000 1.005 271 S CA 0.180 58.307 58.200 -0.122 0.000 0.942 271 S CB -0.954 61.918 63.200 -0.547 0.000 0.776 271 S HN 1.676 nan 8.310 nan 0.000 0.514 272 G N 1.526 110.355 108.800 0.048 0.000 2.565 272 G HA2 -0.212 3.744 3.960 -0.007 0.000 0.295 272 G HA3 -0.212 3.744 3.960 -0.007 0.000 0.295 272 G C 0.716 175.650 174.900 0.057 0.000 1.165 272 G CA 0.118 45.260 45.100 0.070 0.000 0.977 272 G HN 1.377 nan 8.290 nan 0.000 0.546 273 G N 0.340 109.222 108.800 0.135 0.000 3.277 273 G HA2 0.470 4.426 3.960 -0.007 0.000 0.243 273 G HA3 0.470 4.426 3.960 -0.007 0.000 0.243 273 G C 0.613 175.594 174.900 0.136 0.000 1.107 273 G CA 0.853 46.060 45.100 0.178 0.000 0.771 273 G HN 0.762 nan 8.290 nan 0.000 0.544 274 Q N 1.313 121.148 119.800 0.058 0.000 2.395 274 Q HA 0.324 4.660 4.340 -0.007 0.000 0.271 274 Q C 0.789 176.775 176.000 -0.025 0.000 1.026 274 Q CA -0.100 55.712 55.803 0.014 0.000 0.900 274 Q CB 0.986 29.699 28.738 -0.042 0.000 1.266 274 Q HN 0.383 nan 8.270 nan 0.000 0.430 275 S N 1.036 116.734 115.700 -0.003 0.000 2.617 275 S HA 0.025 4.491 4.470 -0.007 0.000 0.259 275 S C 0.755 175.319 174.600 -0.059 0.000 1.301 275 S CA -0.511 57.683 58.200 -0.010 0.000 0.984 275 S CB 0.777 63.988 63.200 0.019 0.000 0.954 275 S HN 0.679 nan 8.310 nan 0.000 0.572 276 E N 0.447 120.620 120.200 -0.045 0.000 2.085 276 E HA -0.170 4.176 4.350 -0.007 0.000 0.194 276 E C 1.968 178.528 176.600 -0.067 0.000 0.994 276 E CA 1.313 57.672 56.400 -0.067 0.000 0.801 276 E CB -0.103 29.583 29.700 -0.024 0.000 0.743 276 E HN 0.614 nan 8.360 nan 0.000 0.453 277 E N 0.671 120.860 120.200 -0.017 0.000 2.046 277 E HA -0.182 4.164 4.350 -0.007 0.000 0.190 277 E C 2.011 178.612 176.600 0.002 0.000 0.982 277 E CA 0.833 57.244 56.400 0.017 0.000 0.800 277 E CB -0.063 29.668 29.700 0.051 0.000 0.756 277 E HN 0.161 nan 8.360 nan 0.000 0.449 278 E N 0.923 121.124 120.200 0.002 0.000 2.085 278 E HA -0.148 4.198 4.350 -0.007 0.000 0.194 278 E C 1.855 178.440 176.600 -0.025 0.000 0.994 278 E CA 1.475 57.886 56.400 0.019 0.000 0.801 278 E CB -0.222 29.504 29.700 0.044 0.000 0.743 278 E HN 0.201 nan 8.360 nan 0.000 0.453 279 A N -0.296 122.466 122.820 -0.097 0.000 1.902 279 A HA -0.158 4.158 4.320 -0.007 0.000 0.217 279 A C 2.406 179.981 177.584 -0.015 0.000 1.181 279 A CA 1.899 53.838 52.037 -0.164 0.000 0.623 279 A CB -0.622 18.048 19.000 -0.550 0.000 0.818 279 A HN 0.287 nan 8.150 nan 0.000 0.443 280 S N -0.228 115.436 115.700 -0.060 0.000 2.371 280 S HA -0.037 4.429 4.470 -0.007 0.000 0.224 280 S C 1.812 176.390 174.600 -0.036 0.000 1.029 280 S CA 1.294 59.415 58.200 -0.131 0.000 0.978 280 S CB -0.442 62.507 63.200 -0.418 0.000 0.833 280 S HN 0.540 nan 8.310 nan 0.000 0.466 281 I N 2.235 122.809 120.570 0.008 0.000 2.226 281 I HA -0.194 3.972 4.170 -0.007 0.000 0.245 281 I C 2.109 178.174 176.117 -0.086 0.000 1.100 281 I CA 0.897 62.169 61.300 -0.046 0.000 1.374 281 I CB -0.452 37.357 38.000 -0.318 0.000 1.057 281 I HN 0.237 nan 8.210 nan 0.000 0.413 282 N N 0.831 119.505 118.700 -0.044 0.000 2.142 282 N HA -0.153 4.583 4.740 -0.007 0.000 0.186 282 N C 1.847 177.348 175.510 -0.015 0.000 1.023 282 N CA 1.108 54.164 53.050 0.009 0.000 0.852 282 N CB -0.409 38.090 38.487 0.021 0.000 0.998 282 N HN 0.213 nan 8.380 nan 0.000 0.424 283 L N 1.924 123.153 121.223 0.011 0.000 2.083 283 L HA -0.059 4.277 4.340 -0.007 0.000 0.209 283 L C 1.788 178.701 176.870 0.071 0.000 1.083 283 L CA 1.573 56.438 54.840 0.043 0.000 0.752 283 L CB -0.860 41.287 42.059 0.146 0.000 0.899 283 L HN 0.202 nan 8.230 nan 0.000 0.433 284 N N -0.178 118.566 118.700 0.074 0.000 2.106 284 N HA -0.183 4.553 4.740 -0.007 0.000 0.188 284 N C 1.797 177.355 175.510 0.080 0.000 1.029 284 N CA 1.401 54.511 53.050 0.101 0.000 0.848 284 N CB 0.040 38.624 38.487 0.161 0.000 1.007 284 N HN 0.481 nan 8.380 nan 0.000 0.423 285 A N 1.551 124.407 122.820 0.059 0.000 1.940 285 A HA -0.082 4.234 4.320 -0.007 0.000 0.219 285 A C 2.344 179.968 177.584 0.066 0.000 1.176 285 A CA 0.890 52.965 52.037 0.065 0.000 0.631 285 A CB -0.629 18.421 19.000 0.084 0.000 0.814 285 A HN 0.379 nan 8.150 nan 0.000 0.446 286 I N 0.024 120.626 120.570 0.052 0.000 2.179 286 I HA -0.272 3.894 4.170 -0.007 0.000 0.242 286 I C 2.008 178.195 176.117 0.116 0.000 1.088 286 I CA 1.312 62.653 61.300 0.069 0.000 1.357 286 I CB -0.443 37.569 38.000 0.020 0.000 1.051 286 I HN 0.377 nan 8.210 nan 0.000 0.409 287 N N 0.854 119.624 118.700 0.117 0.000 2.459 287 N HA -0.111 4.625 4.740 -0.007 0.000 0.181 287 N C 1.354 176.918 175.510 0.089 0.000 1.046 287 N CA 0.877 53.998 53.050 0.119 0.000 0.904 287 N CB 0.071 38.629 38.487 0.118 0.000 0.964 287 N HN 0.462 nan 8.380 nan 0.000 0.444 288 K N 0.064 120.511 120.400 0.079 0.000 2.367 288 K HA 0.103 4.419 4.320 -0.007 0.000 0.194 288 K C 0.448 177.084 176.600 0.059 0.000 1.027 288 K CA -0.236 56.088 56.287 0.062 0.000 1.075 288 K CB 0.426 32.960 32.500 0.057 0.000 0.845 288 K HN 0.021 nan 8.250 nan 0.000 0.529 289 C N 2.660 122.002 119.300 0.070 0.000 2.633 289 C HA 0.075 4.531 4.460 -0.007 0.000 0.415 289 C C -1.072 173.951 174.990 0.055 0.000 1.393 289 C CA -1.583 57.475 59.018 0.067 0.000 1.700 289 C CB 0.432 28.223 27.740 0.084 0.000 2.541 289 C HN 0.298 nan 8.230 nan 0.000 0.603 290 P HA -0.084 nan 4.420 nan 0.000 0.216 290 P C 0.261 177.575 177.300 0.023 0.000 1.150 290 P CA 1.006 64.124 63.100 0.030 0.000 0.837 290 P CB -0.085 31.631 31.700 0.027 0.000 0.786 291 L N -0.770 120.472 121.223 0.032 0.000 2.529 291 L HA -0.078 4.259 4.340 -0.007 0.000 0.287 291 L C 0.844 177.713 176.870 -0.002 0.000 1.241 291 L CA -0.564 54.290 54.840 0.023 0.000 0.857 291 L CB -0.347 41.741 42.059 0.047 0.000 1.113 291 L HN -0.044 nan 8.230 nan 0.000 0.504 292 L N 3.469 124.669 121.223 -0.039 0.000 2.410 292 L HA 0.110 4.446 4.340 -0.007 0.000 0.273 292 L C -0.269 176.491 176.870 -0.184 0.000 1.152 292 L CA 0.564 55.345 54.840 -0.099 0.000 0.855 292 L CB 0.165 42.156 42.059 -0.114 0.000 1.129 292 L HN 0.424 nan 8.230 nan 0.000 0.463 293 K N 6.952 127.213 120.400 -0.232 0.000 2.572 293 K HA 0.355 4.671 4.320 -0.007 0.000 0.244 293 K C -1.868 174.376 176.600 -0.593 0.000 0.965 293 K CA -1.170 54.859 56.287 -0.430 0.000 0.943 293 K CB 1.225 33.713 32.500 -0.021 0.000 1.154 293 K HN 0.442 nan 8.250 nan 0.000 0.447 294 P HA -0.063 nan 4.420 nan 0.000 0.247 294 P C -0.918 175.991 177.300 -0.652 0.000 1.225 294 P CA 0.273 62.883 63.100 -0.817 0.000 0.768 294 P CB 0.159 31.366 31.700 -0.821 0.000 1.020 295 W N -0.718 120.548 121.300 -0.057 0.000 3.031 295 W HA 0.666 5.324 4.660 -0.004 0.000 0.337 295 W C -0.626 175.849 176.519 -0.074 0.000 1.187 295 W CA -1.671 55.623 57.345 -0.086 0.000 1.166 295 W CB 0.937 30.328 29.460 -0.115 0.000 1.437 295 W HN -0.229 nan 8.180 nan 0.000 0.551 296 A N 2.095 125.018 122.820 0.171 0.000 2.462 296 A HA 0.538 4.854 4.320 -0.007 0.000 0.243 296 A C -0.639 176.996 177.584 0.086 0.000 1.076 296 A CA -0.035 52.048 52.037 0.077 0.000 0.773 296 A CB 0.252 19.236 19.000 -0.027 0.000 1.010 296 A HN 0.633 nan 8.150 nan 0.000 0.493 297 L N 3.112 124.403 121.223 0.114 0.000 2.366 297 L HA 0.421 4.757 4.340 -0.007 0.000 0.266 297 L C 0.454 177.418 176.870 0.158 0.000 1.010 297 L CA -0.130 54.803 54.840 0.155 0.000 0.879 297 L CB 1.302 43.558 42.059 0.328 0.000 1.228 297 L HN 0.922 nan 8.230 nan 0.000 0.439 298 T N 1.469 116.048 114.554 0.041 0.000 2.598 298 T HA 0.680 5.026 4.350 -0.007 0.000 0.254 298 T C -1.031 173.692 174.700 0.039 0.000 0.889 298 T CA -0.346 61.766 62.100 0.020 0.000 1.091 298 T CB 1.089 69.821 68.868 -0.227 0.000 1.437 298 T HN 0.200 nan 8.240 nan 0.000 0.542 299 F N -0.140 119.681 119.950 -0.214 0.000 2.575 299 F HA 0.851 5.372 4.527 -0.010 0.000 0.330 299 F C -0.028 175.556 175.800 -0.360 0.000 1.056 299 F CA -1.157 56.549 58.000 -0.489 0.000 0.964 299 F CB 1.748 40.050 39.000 -1.163 0.000 1.258 299 F HN 0.382 nan 8.300 nan 0.000 0.484 300 S N 1.565 117.188 115.700 -0.128 0.000 2.564 300 S HA 0.399 4.865 4.470 -0.007 0.000 0.141 300 S C -1.901 172.880 174.600 0.302 0.000 1.474 300 S CA -0.415 57.813 58.200 0.048 0.000 1.236 300 S CB -0.640 62.582 63.200 0.037 0.000 1.481 300 S HN 0.518 nan 8.310 nan 0.000 0.397 301 Y N 0.880 121.364 120.300 0.308 0.000 2.352 301 Y HA 0.688 5.235 4.550 -0.005 0.000 0.326 301 Y C 1.276 177.264 175.900 0.146 0.000 1.166 301 Y CA -0.552 57.667 58.100 0.199 0.000 1.182 301 Y CB 1.115 39.667 38.460 0.152 0.000 1.216 301 Y HN 0.460 nan 8.280 nan 0.000 0.474 302 G N 1.854 110.813 108.800 0.264 0.000 2.543 302 G HA2 0.040 3.996 3.960 -0.007 0.000 0.221 302 G HA3 0.040 3.996 3.960 -0.007 0.000 0.221 302 G C 1.231 176.207 174.900 0.127 0.000 1.902 302 G CA -0.280 44.913 45.100 0.155 0.000 0.838 302 G HN 0.510 nan 8.290 nan 0.000 0.650 303 R N 0.850 121.397 120.500 0.078 0.000 2.193 303 R HA 0.019 4.355 4.340 -0.007 0.000 0.229 303 R C 2.568 178.892 176.300 0.039 0.000 1.110 303 R CA 0.924 57.058 56.100 0.057 0.000 0.988 303 R CB -0.323 29.991 30.300 0.024 0.000 0.871 303 R HN 0.330 nan 8.270 nan 0.000 0.458 304 A N 0.557 123.375 122.820 -0.003 0.000 2.216 304 A HA -0.015 4.301 4.320 -0.007 0.000 0.214 304 A C 1.824 179.431 177.584 0.039 0.000 1.160 304 A CA 0.841 52.822 52.037 -0.092 0.000 0.725 304 A CB -0.058 18.660 19.000 -0.470 0.000 0.784 304 A HN 0.206 nan 8.150 nan 0.000 0.472 305 L N -2.431 118.877 121.223 0.142 0.000 2.781 305 L HA 0.114 4.450 4.340 -0.007 0.000 0.245 305 L C 1.886 178.896 176.870 0.233 0.000 1.118 305 L CA 0.311 55.274 54.840 0.205 0.000 0.918 305 L CB 0.252 42.492 42.059 0.303 0.000 1.246 305 L HN 0.377 nan 8.230 nan 0.000 0.526 306 Q N -0.704 119.194 119.800 0.162 0.000 2.280 306 Q HA 0.239 4.575 4.340 -0.007 0.000 0.228 306 Q C 2.095 178.189 176.000 0.157 0.000 0.857 306 Q CA 0.492 56.395 55.803 0.166 0.000 0.939 306 Q CB 0.706 29.550 28.738 0.177 0.000 1.114 306 Q HN 0.373 nan 8.270 nan 0.000 0.514 307 A N 1.298 124.183 122.820 0.109 0.000 1.852 307 A HA -0.275 4.041 4.320 -0.007 0.000 0.217 307 A C 2.210 179.850 177.584 0.093 0.000 1.215 307 A CA 2.317 54.402 52.037 0.081 0.000 0.641 307 A CB -0.883 18.147 19.000 0.050 0.000 0.838 307 A HN 0.274 nan 8.150 nan 0.000 0.450 308 S N -0.321 115.435 115.700 0.093 0.000 2.399 308 S HA 0.000 4.466 4.470 -0.007 0.000 0.231 308 S C 2.257 176.936 174.600 0.132 0.000 1.022 308 S CA 1.180 59.437 58.200 0.096 0.000 0.983 308 S CB -0.543 62.706 63.200 0.082 0.000 0.803 308 S HN 0.838 nan 8.310 nan 0.000 0.480 309 A N 1.695 124.615 122.820 0.167 0.000 1.865 309 A HA -0.056 4.260 4.320 -0.007 0.000 0.217 309 A C 2.132 179.876 177.584 0.267 0.000 1.191 309 A CA 1.300 53.463 52.037 0.210 0.000 0.623 309 A CB -0.890 18.238 19.000 0.214 0.000 0.826 309 A HN 0.435 nan 8.150 nan 0.000 0.444 310 L N -0.607 120.770 121.223 0.257 0.000 2.013 310 L HA -0.258 4.078 4.340 -0.007 0.000 0.212 310 L C 2.699 179.678 176.870 0.183 0.000 1.073 310 L CA 2.143 57.122 54.840 0.232 0.000 0.753 310 L CB -0.373 41.734 42.059 0.079 0.000 0.890 310 L HN 0.490 nan 8.230 nan 0.000 0.432 311 K N -0.075 120.398 120.400 0.121 0.000 2.032 311 K HA -0.218 4.098 4.320 -0.007 0.000 0.209 311 K C 2.099 178.759 176.600 0.100 0.000 1.048 311 K CA 1.474 57.807 56.287 0.076 0.000 0.927 311 K CB -0.139 32.398 32.500 0.060 0.000 0.712 311 K HN 0.301 nan 8.250 nan 0.000 0.441 312 A N 0.425 123.332 122.820 0.145 0.000 1.933 312 A HA -0.187 4.129 4.320 -0.007 0.000 0.218 312 A C 1.853 179.574 177.584 0.229 0.000 1.175 312 A CA 1.417 53.548 52.037 0.157 0.000 0.628 312 A CB -0.884 18.210 19.000 0.156 0.000 0.814 312 A HN 0.724 nan 8.150 nan 0.000 0.444 313 W N 0.084 121.427 121.300 0.072 0.000 2.408 313 W HA 0.151 4.789 4.660 -0.037 0.000 0.311 313 W C 1.726 178.281 176.519 0.059 0.000 1.190 313 W CA 1.815 59.215 57.345 0.092 0.000 1.321 313 W CB -0.717 28.822 29.460 0.132 0.000 1.143 313 W HN 0.679 nan 8.180 nan 0.000 0.501 314 G N -0.191 108.522 108.800 -0.146 0.000 2.205 314 G HA2 -0.180 3.776 3.960 -0.007 0.000 0.269 314 G HA3 -0.180 3.776 3.960 -0.007 0.000 0.269 314 G C 1.378 175.849 174.900 -0.715 0.000 0.977 314 G CA 1.473 46.366 45.100 -0.345 0.000 0.652 314 G HN 1.607 nan 8.290 nan 0.000 0.539 315 G N -1.770 106.068 108.800 -1.603 0.000 2.176 315 G HA2 -0.185 3.771 3.960 -0.007 0.000 0.232 315 G HA3 -0.185 3.771 3.960 -0.007 0.000 0.232 315 G C 0.250 174.713 174.900 -0.729 0.000 0.986 315 G CA 0.752 44.881 45.100 -1.618 0.000 0.643 315 G HN 0.992 nan 8.290 nan 0.000 0.522 316 K N 1.046 121.178 120.400 -0.445 0.000 2.248 316 K HA 0.404 4.720 4.320 -0.007 0.000 0.281 316 K C 1.183 177.959 176.600 0.294 0.000 1.054 316 K CA -0.510 55.755 56.287 -0.035 0.000 0.903 316 K CB 1.444 33.938 32.500 -0.011 0.000 1.077 316 K HN 0.323 nan 8.250 nan 0.000 0.474 317 K N 1.488 122.031 120.400 0.238 0.000 2.281 317 K HA -0.198 4.118 4.320 -0.007 0.000 0.203 317 K C 1.360 178.146 176.600 0.311 0.000 1.046 317 K CA 1.499 57.978 56.287 0.320 0.000 0.938 317 K CB 0.221 32.750 32.500 0.047 0.000 0.737 317 K HN 0.638 nan 8.250 nan 0.000 0.458 318 E N 0.451 120.774 120.200 0.205 0.000 2.427 318 E HA -0.081 4.265 4.350 -0.007 0.000 0.196 318 E C 0.666 177.374 176.600 0.179 0.000 1.028 318 E CA 0.567 57.062 56.400 0.159 0.000 0.864 318 E CB 0.010 29.769 29.700 0.098 0.000 0.813 318 E HN 0.193 nan 8.360 nan 0.000 0.514 319 N N 0.906 119.758 118.700 0.255 0.000 2.251 319 N HA 0.041 4.777 4.740 -0.007 0.000 0.217 319 N C 1.208 176.886 175.510 0.281 0.000 1.124 319 N CA -0.062 53.139 53.050 0.250 0.000 0.843 319 N CB 0.562 39.205 38.487 0.259 0.000 1.024 319 N HN 0.172 nan 8.380 nan 0.000 0.501 320 L N 1.622 123.003 121.223 0.263 0.000 1.956 320 L HA -0.181 4.155 4.340 -0.007 0.000 0.216 320 L C 1.941 178.861 176.870 0.084 0.000 1.073 320 L CA 1.969 56.899 54.840 0.151 0.000 0.762 320 L CB -0.357 41.783 42.059 0.136 0.000 0.889 320 L HN -0.080 nan 8.230 nan 0.000 0.433 321 K N -0.095 120.357 120.400 0.086 0.000 2.074 321 K HA -0.156 4.160 4.320 -0.007 0.000 0.209 321 K C 2.086 178.731 176.600 0.074 0.000 1.048 321 K CA 1.613 57.938 56.287 0.065 0.000 0.926 321 K CB -0.914 31.623 32.500 0.062 0.000 0.713 321 K HN 0.543 nan 8.250 nan 0.000 0.444 322 A N 1.476 124.354 122.820 0.096 0.000 1.902 322 A HA -0.081 4.235 4.320 -0.007 0.000 0.217 322 A C 2.456 180.109 177.584 0.115 0.000 1.181 322 A CA 2.047 54.144 52.037 0.099 0.000 0.623 322 A CB -0.584 18.480 19.000 0.108 0.000 0.818 322 A HN 0.327 nan 8.150 nan 0.000 0.443 323 A N -0.578 122.328 122.820 0.143 0.000 1.858 323 A HA -0.222 4.094 4.320 -0.007 0.000 0.216 323 A C 2.124 179.779 177.584 0.118 0.000 1.190 323 A CA 1.667 53.799 52.037 0.158 0.000 0.617 323 A CB -0.713 18.400 19.000 0.188 0.000 0.827 323 A HN 0.631 nan 8.150 nan 0.000 0.443 324 Q N -1.091 118.753 119.800 0.073 0.000 2.135 324 Q HA -0.246 4.090 4.340 -0.007 0.000 0.204 324 Q C 2.057 178.127 176.000 0.116 0.000 0.981 324 Q CA 1.593 57.451 55.803 0.092 0.000 0.856 324 Q CB -0.178 28.583 28.738 0.038 0.000 0.902 324 Q HN 0.722 nan 8.270 nan 0.000 0.425 325 E N 1.026 121.274 120.200 0.080 0.000 2.118 325 E HA -0.205 4.141 4.350 -0.007 0.000 0.195 325 E C 1.704 178.336 176.600 0.055 0.000 0.992 325 E CA 1.234 57.667 56.400 0.055 0.000 0.804 325 E CB 0.085 29.815 29.700 0.051 0.000 0.741 325 E HN 0.237 nan 8.360 nan 0.000 0.458 326 E N -0.559 119.694 120.200 0.088 0.000 2.072 326 E HA -0.179 4.167 4.350 -0.007 0.000 0.191 326 E C 1.987 178.647 176.600 0.099 0.000 0.985 326 E CA 1.041 57.493 56.400 0.087 0.000 0.801 326 E CB -0.676 29.090 29.700 0.110 0.000 0.750 326 E HN 0.434 nan 8.360 nan 0.000 0.452 327 Y N 2.015 122.322 120.300 0.011 0.000 2.097 327 Y HA -0.226 4.322 4.550 -0.003 0.000 0.282 327 Y C 2.259 178.149 175.900 -0.016 0.000 1.152 327 Y CA 1.153 59.250 58.100 -0.006 0.000 1.136 327 Y CB -0.623 37.819 38.460 -0.030 0.000 0.975 327 Y HN -0.202 nan 8.280 nan 0.000 0.498 328 V N 1.248 121.013 119.914 -0.248 0.000 2.324 328 V HA -0.374 3.743 4.120 -0.007 0.000 0.250 328 V C 2.364 178.321 176.094 -0.228 0.000 1.060 328 V CA 2.461 64.568 62.300 -0.321 0.000 1.042 328 V CB -0.720 31.028 31.823 -0.126 0.000 0.650 328 V HN 0.382 nan 8.190 nan 0.000 0.450 329 K N -0.379 119.951 120.400 -0.117 0.000 2.032 329 K HA -0.175 4.141 4.320 -0.007 0.000 0.209 329 K C 2.395 178.928 176.600 -0.113 0.000 1.048 329 K CA 1.292 57.534 56.287 -0.074 0.000 0.927 329 K CB -0.262 32.227 32.500 -0.018 0.000 0.712 329 K HN 0.278 nan 8.250 nan 0.000 0.441 330 R N 0.410 120.831 120.500 -0.131 0.000 2.115 330 R HA 0.009 4.345 4.340 -0.007 0.000 0.230 330 R C 2.195 178.334 176.300 -0.269 0.000 1.111 330 R CA 1.238 57.241 56.100 -0.161 0.000 0.976 330 R CB -0.917 29.340 30.300 -0.072 0.000 0.870 330 R HN 0.245 nan 8.270 nan 0.000 0.445 331 A N 1.098 123.716 122.820 -0.337 0.000 1.898 331 A HA -0.070 4.246 4.320 -0.007 0.000 0.216 331 A C 2.337 179.782 177.584 -0.231 0.000 1.181 331 A CA 1.032 52.867 52.037 -0.337 0.000 0.620 331 A CB -0.491 18.222 19.000 -0.478 0.000 0.819 331 A HN 0.186 nan 8.150 nan 0.000 0.442 332 L N -0.875 120.235 121.223 -0.189 0.000 2.056 332 L HA -0.144 4.192 4.340 -0.007 0.000 0.207 332 L C 3.109 179.907 176.870 -0.121 0.000 1.078 332 L CA 0.950 55.725 54.840 -0.109 0.000 0.749 332 L CB -0.601 41.419 42.059 -0.066 0.000 0.901 332 L HN 0.423 nan 8.230 nan 0.000 0.433 333 A N 0.456 123.160 122.820 -0.193 0.000 1.865 333 A HA -0.221 4.095 4.320 -0.007 0.000 0.217 333 A C 2.068 179.334 177.584 -0.530 0.000 1.191 333 A CA 1.993 53.803 52.037 -0.378 0.000 0.623 333 A CB -0.627 18.073 19.000 -0.500 0.000 0.826 333 A HN 0.450 nan 8.150 nan 0.000 0.444 334 N N -0.224 118.167 118.700 -0.514 0.000 2.309 334 N HA -0.099 4.637 4.740 -0.007 0.000 0.182 334 N C 1.942 177.314 175.510 -0.229 0.000 1.018 334 N CA 1.287 53.980 53.050 -0.595 0.000 0.876 334 N CB -0.270 37.436 38.487 -1.302 0.000 0.972 334 N HN 0.501 nan 8.380 nan 0.000 0.434 335 S N 0.822 116.470 115.700 -0.087 0.000 2.383 335 S HA 0.062 4.528 4.470 -0.007 0.000 0.227 335 S C 1.980 176.625 174.600 0.075 0.000 1.026 335 S CA 0.513 58.783 58.200 0.116 0.000 0.981 335 S CB -0.029 63.210 63.200 0.066 0.000 0.818 335 S HN 0.204 nan 8.310 nan 0.000 0.472 336 L N 0.866 122.105 121.223 0.027 0.000 2.109 336 L HA 0.045 4.381 4.340 -0.007 0.000 0.207 336 L C 2.975 179.903 176.870 0.098 0.000 1.086 336 L CA 1.028 55.916 54.840 0.080 0.000 0.760 336 L CB -0.754 41.393 42.059 0.147 0.000 0.910 336 L HN 0.386 nan 8.230 nan 0.000 0.437 337 A N 0.352 123.193 122.820 0.035 0.000 1.908 337 A HA -0.267 4.049 4.320 -0.007 0.000 0.218 337 A C 2.288 179.936 177.584 0.107 0.000 1.181 337 A CA 1.747 53.821 52.037 0.061 0.000 0.627 337 A CB -1.205 17.748 19.000 -0.078 0.000 0.818 337 A HN 0.713 nan 8.150 nan 0.000 0.445 338 C N -1.439 117.944 119.300 0.138 0.000 2.526 338 C HA 0.256 4.713 4.460 -0.007 0.000 0.286 338 C C 1.423 176.481 174.990 0.113 0.000 1.416 338 C CA 0.445 59.559 59.018 0.160 0.000 1.671 338 C CB -1.821 26.037 27.740 0.196 0.000 1.650 338 C HN 0.619 nan 8.230 nan 0.000 0.590 339 Q N -0.096 119.764 119.800 0.100 0.000 2.140 339 Q HA 0.264 4.600 4.340 -0.007 0.000 0.227 339 Q C 1.373 177.420 176.000 0.079 0.000 0.798 339 Q CA 0.403 56.253 55.803 0.079 0.000 0.987 339 Q CB 0.914 29.693 28.738 0.067 0.000 1.161 339 Q HN 0.702 nan 8.270 nan 0.000 0.480 340 G N 2.401 111.257 108.800 0.094 0.000 2.198 340 G HA2 -0.305 3.651 3.960 -0.007 0.000 0.260 340 G HA3 -0.305 3.651 3.960 -0.007 0.000 0.260 340 G C 0.291 175.240 174.900 0.081 0.000 1.025 340 G CA 0.594 45.746 45.100 0.088 0.000 0.769 340 G HN 0.248 nan 8.290 nan 0.000 0.507 341 K N -0.819 119.641 120.400 0.100 0.000 2.646 341 K HA 0.243 4.559 4.320 -0.007 0.000 0.206 341 K C -0.305 176.371 176.600 0.126 0.000 1.069 341 K CA -0.610 55.728 56.287 0.085 0.000 1.067 341 K CB 0.848 33.389 32.500 0.068 0.000 0.807 341 K HN 0.341 nan 8.250 nan 0.000 0.482 342 Y N 1.075 121.375 120.300 -0.001 0.000 2.330 342 Y HA 0.268 4.816 4.550 -0.003 0.000 0.336 342 Y C -0.676 175.212 175.900 -0.020 0.000 1.036 342 Y CA -0.235 57.857 58.100 -0.013 0.000 1.125 342 Y CB 1.446 39.894 38.460 -0.020 0.000 1.194 342 Y HN -0.127 nan 8.280 nan 0.000 0.469 343 T N 9.034 123.174 114.554 -0.691 0.000 3.078 343 T HA 0.237 4.583 4.350 -0.007 0.000 0.328 343 T C -1.972 172.285 174.700 -0.738 0.000 0.987 343 T CA -0.883 60.866 62.100 -0.585 0.000 1.049 343 T CB 1.241 69.956 68.868 -0.255 0.000 1.011 343 T HN 0.536 nan 8.240 nan 0.000 0.463 344 P HA 0.010 nan 4.420 nan 0.000 0.207 344 P C 0.321 177.496 177.300 -0.208 0.000 1.072 344 P CA 0.278 63.103 63.100 -0.459 0.000 0.798 344 P CB -0.231 31.325 31.700 -0.241 0.000 0.570 345 S N -0.684 114.943 115.700 -0.122 0.000 3.430 345 S HA 0.054 4.520 4.470 -0.007 0.000 0.442 345 S C 0.103 174.675 174.600 -0.048 0.000 0.845 345 S CA 0.656 58.813 58.200 -0.071 0.000 1.357 345 S CB -1.692 61.461 63.200 -0.078 0.000 0.925 345 S HN 1.049 nan 8.310 nan 0.000 0.642 346 G N 2.633 111.419 108.800 -0.023 0.000 2.435 346 G HA2 0.478 4.434 3.960 -0.007 0.000 0.228 346 G HA3 0.478 4.434 3.960 -0.007 0.000 0.228 346 G C -1.600 173.304 174.900 0.007 0.000 1.198 346 G CA -0.526 44.570 45.100 -0.008 0.000 0.948 346 G HN 0.421 nan 8.290 nan 0.000 0.487 347 Q N 0.850 120.658 119.800 0.014 0.000 2.901 347 Q HA 0.656 4.992 4.340 -0.007 0.000 0.265 347 Q C 1.024 177.042 176.000 0.029 0.000 1.263 347 Q CA 0.308 56.123 55.803 0.020 0.000 1.088 347 Q CB 0.959 29.708 28.738 0.018 0.000 1.339 347 Q HN 0.735 nan 8.270 nan 0.000 0.546 348 A N 0.869 123.709 122.820 0.035 0.000 2.072 348 A HA 0.484 4.801 4.320 -0.007 0.000 0.216 348 A C 0.987 178.594 177.584 0.039 0.000 1.156 348 A CA 0.725 52.789 52.037 0.045 0.000 0.701 348 A CB -0.191 18.846 19.000 0.060 0.000 0.816 348 A HN 0.688 nan 8.150 nan 0.000 0.458 349 G N -2.864 105.956 108.800 0.033 0.000 2.675 349 G HA2 0.278 4.235 3.960 -0.007 0.000 0.686 349 G HA3 0.278 4.235 3.960 -0.007 0.000 0.686 349 G C 0.634 175.552 174.900 0.030 0.000 1.215 349 G CA -0.177 44.942 45.100 0.032 0.000 0.777 349 G HN 1.271 nan 8.290 nan 0.000 0.638 350 A N 0.711 123.548 122.820 0.027 0.000 1.969 350 A HA 0.390 4.706 4.320 -0.007 0.000 0.218 350 A C 2.851 180.452 177.584 0.028 0.000 1.169 350 A CA 2.765 54.817 52.037 0.025 0.000 0.635 350 A CB -0.620 18.393 19.000 0.022 0.000 0.810 350 A HN 2.485 nan 8.150 nan 0.000 0.445 351 A N -0.237 122.602 122.820 0.031 0.000 2.015 351 A HA 0.231 4.547 4.320 -0.007 0.000 0.219 351 A C 2.254 179.858 177.584 0.033 0.000 1.163 351 A CA 1.641 53.698 52.037 0.033 0.000 0.646 351 A CB -0.658 18.366 19.000 0.039 0.000 0.806 351 A HN 1.014 nan 8.150 nan 0.000 0.448 352 A N -1.317 121.523 122.820 0.033 0.000 2.206 352 A HA 0.188 4.504 4.320 -0.007 0.000 0.211 352 A C 2.082 179.682 177.584 0.026 0.000 1.158 352 A CA 1.464 53.518 52.037 0.028 0.000 0.761 352 A CB -0.353 18.666 19.000 0.031 0.000 0.801 352 A HN 0.476 nan 8.150 nan 0.000 0.473 353 S N -0.670 115.048 115.700 0.029 0.000 2.505 353 S HA 0.111 4.577 4.470 -0.007 0.000 0.216 353 S C 0.433 175.053 174.600 0.034 0.000 1.018 353 S CA -0.339 57.880 58.200 0.031 0.000 0.911 353 S CB -0.089 63.129 63.200 0.031 0.000 0.818 353 S HN 0.625 nan 8.310 nan 0.000 0.497 354 E N 2.317 122.537 120.200 0.033 0.000 2.384 354 E HA 0.109 4.455 4.350 -0.007 0.000 0.266 354 E C -0.341 176.289 176.600 0.050 0.000 1.012 354 E CA -0.120 56.304 56.400 0.039 0.000 0.901 354 E CB 0.833 30.554 29.700 0.035 0.000 0.967 354 E HN 0.212 nan 8.360 nan 0.000 0.435 355 S N 3.010 118.753 115.700 0.071 0.000 2.525 355 S HA 0.027 4.493 4.470 -0.007 0.000 0.285 355 S C 0.592 175.254 174.600 0.104 0.000 1.283 355 S CA -0.394 57.871 58.200 0.108 0.000 1.072 355 S CB 0.173 63.473 63.200 0.166 0.000 0.867 355 S HN 0.453 nan 8.310 nan 0.000 0.492 356 L N 5.470 126.748 121.223 0.092 0.000 2.728 356 L HA 0.354 4.690 4.340 -0.007 0.000 0.235 356 L C 0.293 177.196 176.870 0.055 0.000 1.197 356 L CA -0.371 54.501 54.840 0.052 0.000 0.992 356 L CB -0.343 41.725 42.059 0.015 0.000 1.263 356 L HN 0.636 nan 8.230 nan 0.000 0.484 357 F N 2.079 121.996 119.950 -0.054 0.000 2.484 357 F HA 0.389 4.920 4.527 0.007 0.000 0.360 357 F C 0.058 175.766 175.800 -0.152 0.000 1.101 357 F CA -0.112 57.800 58.000 -0.146 0.000 1.251 357 F CB 0.470 39.267 39.000 -0.338 0.000 1.132 357 F HN -0.148 nan 8.300 nan 0.000 0.570 358 I N 5.676 125.619 120.570 -1.046 0.000 2.468 358 I HA 0.130 4.296 4.170 -0.007 0.000 0.285 358 I C -0.179 175.286 176.117 -1.088 0.000 1.039 358 I CA -0.803 60.029 61.300 -0.780 0.000 1.074 358 I CB 1.695 39.462 38.000 -0.388 0.000 1.228 358 I HN 0.553 nan 8.210 nan 0.000 0.436 359 S N 5.251 120.480 115.700 -0.784 0.000 2.558 359 S HA 0.028 4.494 4.470 -0.007 0.000 0.288 359 S C 0.085 174.527 174.600 -0.263 0.000 1.318 359 S CA 0.048 57.998 58.200 -0.416 0.000 1.056 359 S CB 0.310 63.473 63.200 -0.061 0.000 0.853 359 S HN 0.712 nan 8.310 nan 0.000 0.505 360 N N 0.000 118.609 118.700 -0.152 0.000 1.763 360 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 360 N CA 0.000 52.993 53.050 -0.094 0.000 0.885 360 N CB 0.000 38.453 38.487 -0.056 0.000 1.341 360 N HN 0.000 nan 8.380 nan 0.000 0.667