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 1q0u_1_A DATA FIRST_RESID 4 DATA SEQUENCE TQFTRFPFQP FIIEAIKTLR FYKPTEIQER IIPGALRGES XVGQSQTGTG DATA SEQUENCE KTHAYLLPIX EKIKPERAEV QAVITAPTRE LATQIYHETL KITKFCPKDR DATA SEQUENCE XIVARCLIGG TDKQKALEKL NVQPHIVIGT PGRINDFIRE QALDVHTAHI DATA SEQUENCE LVVDEADLXL DXGFITDVDQ IAARXPKDLQ XLVFSATIPE KLKPFLKKYX DATA SEQUENCE ENPTFVHVL 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.702 174.700 0.003 0.000 1.109 4 T CA 0.000 62.186 62.100 0.143 0.000 1.349 4 T CB 0.000 68.955 68.868 0.145 0.000 0.612 5 Q N 0.648 120.360 119.800 -0.146 0.000 2.360 5 Q HA 0.237 4.577 4.340 -0.000 0.000 0.202 5 Q C 0.722 176.653 176.000 -0.114 0.000 0.915 5 Q CA 0.212 55.893 55.803 -0.203 0.000 0.943 5 Q CB -0.162 28.340 28.738 -0.393 0.000 1.064 5 Q HN 0.634 nan 8.270 nan 0.000 0.511 6 F N 0.695 120.631 119.950 -0.023 0.000 2.583 6 F HA -0.091 4.436 4.527 -0.000 0.000 0.297 6 F C 1.923 177.783 175.800 0.099 0.000 1.131 6 F CA 0.830 58.945 58.000 0.192 0.000 1.467 6 F CB -0.288 38.949 39.000 0.395 0.000 1.097 6 F HN 0.013 nan 8.300 nan 0.000 0.586 7 T N -0.734 113.878 114.554 0.096 0.000 3.025 7 T HA -0.137 4.212 4.350 -0.000 0.000 0.270 7 T C 2.112 176.712 174.700 -0.166 0.000 1.126 7 T CA 0.741 62.847 62.100 0.009 0.000 1.105 7 T CB -0.221 68.647 68.868 -0.001 0.000 0.884 7 T HN 0.272 nan 8.240 nan 0.000 0.522 8 R N -0.254 120.000 120.500 -0.410 0.000 2.189 8 R HA 0.052 4.392 4.340 -0.000 0.000 0.223 8 R C -0.151 175.720 176.300 -0.715 0.000 1.092 8 R CA 0.618 56.339 56.100 -0.632 0.000 0.989 8 R CB -0.032 29.739 30.300 -0.882 0.000 0.876 8 R HN 0.374 nan 8.270 nan 0.000 0.457 9 F N 1.006 120.841 119.950 -0.193 0.000 2.422 9 F HA 0.297 4.823 4.527 -0.000 0.000 0.333 9 F C -1.674 173.881 175.800 -0.408 0.000 1.095 9 F CA -3.085 54.661 58.000 -0.422 0.000 1.038 9 F CB 1.038 39.558 39.000 -0.801 0.000 1.156 9 F HN -0.215 nan 8.300 nan 0.000 0.483 10 P HA 0.136 nan 4.420 nan 0.000 0.225 10 P C -0.884 176.356 177.300 -0.100 0.000 1.813 10 P CA 0.052 63.078 63.100 -0.124 0.000 1.013 10 P CB -0.466 31.183 31.700 -0.085 0.000 1.961 11 F N 0.271 120.263 119.950 0.069 0.000 2.378 11 F HA 0.319 4.846 4.527 -0.000 0.000 0.325 11 F C 1.556 177.321 175.800 -0.059 0.000 1.097 11 F CA -0.627 57.369 58.000 -0.006 0.000 1.079 11 F CB 0.605 39.597 39.000 -0.013 0.000 1.240 11 F HN 0.059 nan 8.300 nan 0.000 0.519 12 Q N 3.053 122.912 119.800 0.097 0.000 2.421 12 Q HA 0.072 4.412 4.340 -0.000 0.000 0.255 12 Q C -1.557 174.400 176.000 -0.072 0.000 1.013 12 Q CA -1.208 54.596 55.803 0.002 0.000 0.895 12 Q CB 0.251 28.986 28.738 -0.005 0.000 1.271 12 Q HN 0.278 nan 8.270 nan 0.000 0.460 13 P HA -0.226 nan 4.420 nan 0.000 0.216 13 P C 0.855 178.159 177.300 0.006 0.000 1.153 13 P CA 1.357 64.476 63.100 0.032 0.000 0.858 13 P CB -0.088 31.660 31.700 0.080 0.000 0.789 14 F N -0.875 119.085 119.950 0.016 0.000 2.216 14 F HA -0.107 4.420 4.527 -0.000 0.000 0.300 14 F C 1.877 177.631 175.800 -0.076 0.000 1.085 14 F CA 1.124 59.128 58.000 0.007 0.000 1.326 14 F CB -1.603 37.434 39.000 0.062 0.000 1.027 14 F HN -0.169 nan 8.300 nan 0.000 0.497 15 I N 0.278 120.319 120.570 -0.883 0.000 2.353 15 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 15 I C 2.362 178.199 176.117 -0.468 0.000 1.119 15 I CA 0.569 61.402 61.300 -0.779 0.000 1.417 15 I CB -0.457 36.981 38.000 -0.936 0.000 1.078 15 I HN 0.152 nan 8.210 nan 0.000 0.421 16 I N 0.992 121.390 120.570 -0.288 0.000 2.226 16 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 16 I C 2.540 178.500 176.117 -0.261 0.000 1.100 16 I CA 1.595 62.792 61.300 -0.170 0.000 1.374 16 I CB -1.168 36.810 38.000 -0.036 0.000 1.057 16 I HN 0.290 nan 8.210 nan 0.000 0.413 17 E N 1.169 121.190 120.200 -0.298 0.000 2.110 17 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 17 E C 2.251 178.342 176.600 -0.847 0.000 0.988 17 E CA 1.508 57.637 56.400 -0.453 0.000 0.804 17 E CB -0.068 29.421 29.700 -0.352 0.000 0.745 17 E HN 0.391 nan 8.360 nan 0.000 0.458 18 A N 0.656 122.955 122.820 -0.868 0.000 1.877 18 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 18 A C 2.292 179.509 177.584 -0.612 0.000 1.186 18 A CA 1.518 53.064 52.037 -0.819 0.000 0.620 18 A CB -0.723 18.081 19.000 -0.327 0.000 0.822 18 A HN 0.366 nan 8.150 nan 0.000 0.443 19 I N -0.434 119.805 120.570 -0.551 0.000 2.163 19 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 19 I C 2.499 178.317 176.117 -0.499 0.000 1.085 19 I CA 1.845 62.794 61.300 -0.583 0.000 1.347 19 I CB -0.326 37.341 38.000 -0.555 0.000 1.044 19 I HN 0.317 nan 8.210 nan 0.000 0.408 20 K N 0.142 120.319 120.400 -0.371 0.000 2.063 20 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 20 K C 2.026 178.458 176.600 -0.280 0.000 1.048 20 K CA 1.920 58.060 56.287 -0.246 0.000 0.928 20 K CB -0.365 32.026 32.500 -0.181 0.000 0.713 20 K HN 0.304 nan 8.250 nan 0.000 0.442 21 T N 1.740 116.070 114.554 -0.372 0.000 2.881 21 T HA -0.056 4.294 4.350 -0.000 0.000 0.270 21 T C 1.606 176.119 174.700 -0.313 0.000 1.068 21 T CA 0.847 62.783 62.100 -0.273 0.000 1.131 21 T CB -0.060 68.680 68.868 -0.213 0.000 0.871 21 T HN 0.111 nan 8.240 nan 0.000 0.479 22 L N 0.253 121.149 121.223 -0.545 0.000 2.610 22 L HA 0.193 4.533 4.340 -0.000 0.000 0.232 22 L C 0.925 177.376 176.870 -0.698 0.000 1.149 22 L CA 0.398 54.740 54.840 -0.831 0.000 0.872 22 L CB -0.266 40.783 42.059 -1.682 0.000 0.992 22 L HN 0.193 nan 8.230 nan 0.000 0.447 23 R N -1.805 118.468 120.500 -0.378 0.000 3.654 23 R HA -0.172 4.168 4.340 -0.000 0.000 0.302 23 R C -0.873 175.502 176.300 0.126 0.000 1.166 23 R CA 0.144 56.186 56.100 -0.097 0.000 0.810 23 R CB -2.141 28.138 30.300 -0.034 0.000 1.323 23 R HN 0.039 nan 8.270 nan 0.000 0.478 24 F N 0.342 120.214 119.950 -0.131 0.000 2.390 24 F HA 0.160 4.687 4.527 -0.000 0.000 0.361 24 F C 1.271 177.113 175.800 0.070 0.000 1.124 24 F CA -1.327 56.609 58.000 -0.105 0.000 1.149 24 F CB 0.394 39.111 39.000 -0.472 0.000 1.160 24 F HN -0.003 nan 8.300 nan 0.000 0.501 25 Y N 3.127 123.595 120.300 0.280 0.000 2.301 25 Y HA 0.203 4.753 4.550 -0.000 0.000 0.295 25 Y C 0.544 176.648 175.900 0.339 0.000 1.126 25 Y CA 0.882 59.128 58.100 0.242 0.000 1.154 25 Y CB 0.331 38.875 38.460 0.140 0.000 1.075 25 Y HN 0.423 nan 8.280 nan 0.000 0.534 26 K N 1.587 122.062 120.400 0.125 0.000 2.426 26 K HA 0.364 4.683 4.320 -0.000 0.000 0.254 26 K C -2.981 173.611 176.600 -0.013 0.000 0.936 26 K CA -2.542 53.677 56.287 -0.112 0.000 0.801 26 K CB 1.667 34.105 32.500 -0.104 0.000 1.139 26 K HN -0.128 nan 8.250 nan 0.000 0.424 27 P HA -0.044 nan 4.420 nan 0.000 0.265 27 P C -0.291 176.917 177.300 -0.154 0.000 1.193 27 P CA -0.028 62.746 63.100 -0.543 0.000 0.765 27 P CB 0.534 31.815 31.700 -0.698 0.000 0.823 28 T N -1.007 113.507 114.554 -0.066 0.000 2.788 28 T HA 0.157 4.507 4.350 -0.000 0.000 0.280 28 T C 1.177 175.867 174.700 -0.017 0.000 0.984 28 T CA -0.369 61.709 62.100 -0.037 0.000 0.972 28 T CB 0.612 69.457 68.868 -0.038 0.000 1.039 28 T HN 0.367 nan 8.240 nan 0.000 0.530 29 E N -0.377 119.826 120.200 0.005 0.000 2.049 29 E HA -0.144 4.205 4.350 -0.000 0.000 0.198 29 E C 1.931 178.559 176.600 0.047 0.000 1.007 29 E CA 1.357 57.773 56.400 0.027 0.000 0.809 29 E CB -0.284 29.440 29.700 0.040 0.000 0.749 29 E HN 0.683 nan 8.360 nan 0.000 0.450 30 I N 1.335 121.938 120.570 0.055 0.000 2.208 30 I HA -0.356 3.814 4.170 -0.000 0.000 0.245 30 I C 2.182 178.340 176.117 0.069 0.000 1.097 30 I CA 1.631 62.983 61.300 0.086 0.000 1.363 30 I CB -0.019 38.036 38.000 0.092 0.000 1.051 30 I HN 0.128 nan 8.210 nan 0.000 0.413 31 Q N 0.101 119.916 119.800 0.024 0.000 2.002 31 Q HA -0.286 4.054 4.340 -0.000 0.000 0.204 31 Q C 2.267 178.255 176.000 -0.020 0.000 0.988 31 Q CA 2.213 58.011 55.803 -0.008 0.000 0.843 31 Q CB -0.370 28.361 28.738 -0.012 0.000 0.908 31 Q HN 0.561 nan 8.270 nan 0.000 0.420 32 E N 0.357 120.577 120.200 0.034 0.000 2.147 32 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 32 E C 1.857 178.517 176.600 0.100 0.000 1.005 32 E CA 1.261 57.730 56.400 0.115 0.000 0.810 32 E CB 0.056 29.792 29.700 0.061 0.000 0.736 32 E HN 0.229 nan 8.360 nan 0.000 0.460 33 R N -0.553 119.991 120.500 0.073 0.000 2.280 33 R HA 0.119 4.459 4.340 -0.000 0.000 0.195 33 R C 1.802 178.146 176.300 0.074 0.000 0.935 33 R CA 0.219 56.364 56.100 0.075 0.000 1.033 33 R CB 0.442 30.792 30.300 0.083 0.000 0.964 33 R HN 0.174 nan 8.270 nan 0.000 0.489 34 I N 0.214 120.827 120.570 0.072 0.000 3.172 34 I HA -0.019 4.151 4.170 -0.000 0.000 0.278 34 I C 2.083 178.223 176.117 0.038 0.000 1.174 34 I CA 0.625 61.980 61.300 0.092 0.000 1.445 34 I CB -0.213 37.909 38.000 0.202 0.000 1.175 34 I HN 0.051 nan 8.210 nan 0.000 0.447 35 I N 2.304 122.835 120.570 -0.064 0.000 2.118 35 I HA -0.224 3.945 4.170 -0.000 0.000 0.241 35 I C -0.365 175.689 176.117 -0.106 0.000 1.070 35 I CA 1.982 63.172 61.300 -0.183 0.000 1.327 35 I CB -1.989 35.625 38.000 -0.643 0.000 1.034 35 I HN 0.132 nan 8.210 nan 0.000 0.405 36 P HA -0.129 nan 4.420 nan 0.000 0.215 36 P C 1.637 178.945 177.300 0.014 0.000 1.153 36 P CA 1.870 64.989 63.100 0.031 0.000 0.853 36 P CB -0.291 31.463 31.700 0.091 0.000 0.788 37 G N 0.236 109.046 108.800 0.018 0.000 2.421 37 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 37 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 37 G C 1.723 176.630 174.900 0.013 0.000 1.171 37 G CA 1.103 46.210 45.100 0.012 0.000 0.775 37 G HN 0.322 nan 8.290 nan 0.000 0.543 38 A N 0.719 123.557 122.820 0.030 0.000 1.917 38 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 38 A C 2.449 180.059 177.584 0.043 0.000 1.182 38 A CA 1.501 53.569 52.037 0.051 0.000 0.633 38 A CB -0.511 18.548 19.000 0.099 0.000 0.819 38 A HN 0.366 nan 8.150 nan 0.000 0.448 39 L N -1.320 119.920 121.223 0.027 0.000 2.127 39 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 39 L C 2.720 179.599 176.870 0.014 0.000 1.089 39 L CA 1.394 56.246 54.840 0.021 0.000 0.757 39 L CB -0.409 41.639 42.059 -0.018 0.000 0.899 39 L HN 0.359 nan 8.230 nan 0.000 0.434 40 R N -0.230 120.274 120.500 0.008 0.000 2.280 40 R HA 0.011 4.351 4.340 -0.000 0.000 0.207 40 R C 1.341 177.643 176.300 0.003 0.000 1.043 40 R CA 0.662 56.764 56.100 0.003 0.000 1.006 40 R CB -0.019 30.281 30.300 -0.000 0.000 0.885 40 R HN 0.496 nan 8.270 nan 0.000 0.467 41 G N 1.257 110.062 108.800 0.009 0.000 2.141 41 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.231 41 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.231 41 G C -0.424 174.472 174.900 -0.006 0.000 0.984 41 G CA -0.226 44.878 45.100 0.007 0.000 0.660 41 G HN 0.375 nan 8.290 nan 0.000 0.525 42 E N 0.866 121.058 120.200 -0.015 0.000 2.366 42 E HA 0.561 4.911 4.350 -0.000 0.000 0.266 42 E C 0.608 177.172 176.600 -0.059 0.000 1.051 42 E CA -0.026 56.351 56.400 -0.038 0.000 0.884 42 E CB 1.026 30.698 29.700 -0.047 0.000 1.006 42 E HN 0.178 nan 8.360 nan 0.000 0.417 46 G N 2.936 111.523 108.800 -0.355 0.000 2.370 46 G HA2 0.599 4.559 3.960 -0.000 0.000 0.317 46 G HA3 0.599 4.559 3.960 -0.000 0.000 0.317 46 G C -0.734 174.188 174.900 0.037 0.000 1.162 46 G CA -0.365 44.691 45.100 -0.075 0.000 0.922 46 G HN 0.588 nan 8.290 nan 0.000 0.454 47 Q N 1.086 120.873 119.800 -0.022 0.000 2.349 47 Q HA 0.519 4.859 4.340 -0.000 0.000 0.254 47 Q C -0.461 175.517 176.000 -0.036 0.000 0.980 47 Q CA -0.117 55.602 55.803 -0.140 0.000 0.924 47 Q CB 1.368 29.761 28.738 -0.574 0.000 1.209 47 Q HN 0.497 nan 8.270 nan 0.000 0.445 48 S N 1.917 117.658 115.700 0.067 0.000 2.565 48 S HA 0.262 4.732 4.470 -0.000 0.000 0.269 48 S C -1.418 173.239 174.600 0.094 0.000 1.153 48 S CA -0.812 57.452 58.200 0.106 0.000 0.835 48 S CB 1.377 64.671 63.200 0.157 0.000 1.122 48 S HN 0.472 nan 8.310 nan 0.000 0.462 49 Q N 1.592 121.440 119.800 0.081 0.000 2.394 49 Q HA 0.199 4.539 4.340 -0.000 0.000 0.248 49 Q C 0.600 176.634 176.000 0.058 0.000 0.992 49 Q CA 0.126 55.968 55.803 0.065 0.000 0.888 49 Q CB 0.527 29.299 28.738 0.057 0.000 1.257 49 Q HN 0.739 nan 8.270 nan 0.000 0.462 50 T N -0.073 114.512 114.554 0.051 0.000 2.855 50 T HA 0.392 4.741 4.350 -0.000 0.000 0.322 50 T C 0.116 174.832 174.700 0.026 0.000 1.088 50 T CA 0.819 62.944 62.100 0.041 0.000 1.104 50 T CB 0.106 68.999 68.868 0.041 0.000 0.996 50 T HN 0.746 nan 8.240 nan 0.000 0.549 51 G N 1.320 110.125 108.800 0.008 0.000 2.322 51 G HA2 0.245 4.205 3.960 -0.000 0.000 0.289 51 G HA3 0.245 4.205 3.960 -0.000 0.000 0.289 51 G C 0.570 175.461 174.900 -0.014 0.000 1.687 51 G CA 0.370 45.475 45.100 0.008 0.000 0.944 51 G HN 0.940 nan 8.290 nan 0.000 0.718 52 T N -1.186 113.386 114.554 0.031 0.000 2.881 52 T HA 0.030 4.380 4.350 -0.000 0.000 0.270 52 T C 2.473 177.230 174.700 0.095 0.000 1.068 52 T CA 2.333 64.481 62.100 0.079 0.000 1.131 52 T CB -0.285 68.720 68.868 0.229 0.000 0.871 52 T HN 1.599 nan 8.240 nan 0.000 0.479 53 G N 1.462 110.261 108.800 -0.002 0.000 2.421 53 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.216 53 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.216 53 G C 1.599 176.449 174.900 -0.085 0.000 1.171 53 G CA 0.854 45.900 45.100 -0.090 0.000 0.775 53 G HN 0.528 nan 8.290 nan 0.000 0.543 54 K N 0.197 120.533 120.400 -0.108 0.000 2.097 54 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 54 K C 2.518 178.858 176.600 -0.433 0.000 1.050 54 K CA 1.602 57.773 56.287 -0.194 0.000 0.938 54 K CB -0.571 31.851 32.500 -0.132 0.000 0.718 54 K HN 0.269 nan 8.250 nan 0.000 0.442 55 T N 0.894 115.182 114.554 -0.443 0.000 2.684 55 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 55 T C 1.630 175.689 174.700 -1.067 0.000 1.036 55 T CA 1.245 62.822 62.100 -0.872 0.000 1.148 55 T CB -0.371 68.158 68.868 -0.565 0.000 0.863 55 T HN 0.366 nan 8.240 nan 0.000 0.436 56 H N 0.644 119.464 119.070 -0.416 0.000 2.491 56 H HA 0.160 4.716 4.556 -0.000 0.000 0.290 56 H C 2.508 177.704 175.328 -0.220 0.000 1.050 56 H CA 1.022 56.920 56.048 -0.251 0.000 1.309 56 H CB -0.330 29.420 29.762 -0.021 0.000 1.392 56 H HN 0.393 nan 8.280 nan 0.000 0.554 57 A N 1.156 123.873 122.820 -0.171 0.000 1.972 57 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 57 A C 2.104 179.702 177.584 0.023 0.000 1.169 57 A CA 1.639 53.644 52.037 -0.054 0.000 0.635 57 A CB -0.721 18.265 19.000 -0.023 0.000 0.810 57 A HN 0.605 nan 8.150 nan 0.000 0.446 58 Y N -2.508 117.731 120.300 -0.102 0.000 2.500 58 Y HA 0.374 4.924 4.550 -0.000 0.000 0.284 58 Y C 1.692 177.594 175.900 0.005 0.000 1.118 58 Y CA 0.094 58.193 58.100 -0.002 0.000 1.241 58 Y CB -0.572 37.906 38.460 0.030 0.000 1.171 58 Y HN 0.049 nan 8.280 nan 0.000 0.540 59 L N 0.521 121.606 121.223 -0.229 0.000 2.046 59 L HA -0.160 4.179 4.340 -0.000 0.000 0.208 59 L C 2.394 179.267 176.870 0.005 0.000 1.077 59 L CA 1.315 56.113 54.840 -0.069 0.000 0.747 59 L CB -0.627 41.286 42.059 -0.244 0.000 0.896 59 L HN 0.301 nan 8.230 nan 0.000 0.432 60 L N -0.221 120.993 121.223 -0.015 0.000 2.012 60 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 60 L C -0.130 176.744 176.870 0.006 0.000 1.073 60 L CA 1.409 56.170 54.840 -0.132 0.000 0.748 60 L CB -1.991 39.919 42.059 -0.249 0.000 0.891 60 L HN 0.256 nan 8.230 nan 0.000 0.431 61 P HA -0.068 nan 4.420 nan 0.000 0.219 61 P C 1.027 178.442 177.300 0.191 0.000 1.150 61 P CA 1.117 64.393 63.100 0.294 0.000 0.814 61 P CB 0.189 32.011 31.700 0.202 0.000 0.787 65 K N 0.796 121.272 120.400 0.126 0.000 2.353 65 K HA 0.254 4.574 4.320 -0.000 0.000 0.195 65 K C 0.370 177.021 176.600 0.085 0.000 1.031 65 K CA -0.255 56.091 56.287 0.098 0.000 1.079 65 K CB 0.922 33.474 32.500 0.087 0.000 0.857 65 K HN 0.075 nan 8.250 nan 0.000 0.535 66 I N 2.095 122.718 120.570 0.088 0.000 2.993 66 I HA -0.054 4.116 4.170 -0.000 0.000 0.286 66 I C 0.381 176.520 176.117 0.036 0.000 1.215 66 I CA 0.529 61.862 61.300 0.055 0.000 1.393 66 I CB 0.157 38.155 38.000 -0.003 0.000 1.371 66 I HN -0.042 nan 8.210 nan 0.000 0.602 67 K N 6.346 126.767 120.400 0.035 0.000 2.478 67 K HA 0.267 4.587 4.320 -0.000 0.000 0.236 67 K C -1.718 174.894 176.600 0.019 0.000 1.021 67 K CA -1.384 54.926 56.287 0.038 0.000 1.010 67 K CB 1.391 33.927 32.500 0.060 0.000 1.331 67 K HN 0.280 nan 8.250 nan 0.000 0.470 68 P HA -0.269 nan 4.420 nan 0.000 0.217 68 P C 0.790 178.153 177.300 0.105 0.000 1.148 68 P CA 1.360 64.381 63.100 -0.132 0.000 0.828 68 P CB 0.304 31.902 31.700 -0.170 0.000 0.783 69 E N 0.607 120.853 120.200 0.077 0.000 2.070 69 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 69 E C 1.272 177.939 176.600 0.112 0.000 1.004 69 E CA 0.920 57.370 56.400 0.082 0.000 0.805 69 E CB -1.115 28.617 29.700 0.053 0.000 0.744 69 E HN 0.290 nan 8.360 nan 0.000 0.451 70 R N 1.362 121.941 120.500 0.131 0.000 2.291 70 R HA 0.284 4.623 4.340 -0.000 0.000 0.333 70 R C -0.512 175.861 176.300 0.122 0.000 1.082 70 R CA 0.276 56.444 56.100 0.114 0.000 0.948 70 R CB 0.382 30.744 30.300 0.103 0.000 1.009 70 R HN 0.096 nan 8.270 nan 0.000 0.460 71 A N 5.477 128.309 122.820 0.019 0.000 3.091 71 A HA 0.184 4.504 4.320 -0.000 0.000 0.264 71 A C -0.647 176.863 177.584 -0.124 0.000 1.673 71 A CA -0.154 51.803 52.037 -0.133 0.000 1.362 71 A CB -0.118 18.825 19.000 -0.096 0.000 1.137 71 A HN 0.852 nan 8.150 nan 0.000 0.617 72 E N -0.319 119.819 120.200 -0.104 0.000 2.408 72 E HA 0.402 4.752 4.350 -0.000 0.000 0.275 72 E C -1.111 175.471 176.600 -0.030 0.000 0.935 72 E CA -1.106 55.267 56.400 -0.045 0.000 0.775 72 E CB 2.083 31.795 29.700 0.020 0.000 1.277 72 E HN 0.120 nan 8.360 nan 0.000 0.455 73 V N 2.386 122.290 119.914 -0.016 0.000 2.529 73 V HA -0.059 4.061 4.120 -0.000 0.000 0.292 73 V C 0.621 176.743 176.094 0.048 0.000 1.028 73 V CA 0.885 63.189 62.300 0.007 0.000 1.074 73 V CB 0.637 32.453 31.823 -0.011 0.000 0.958 73 V HN 0.744 nan 8.190 nan 0.000 0.481 74 Q N 2.967 122.821 119.800 0.091 0.000 2.316 74 Q HA 0.481 4.821 4.340 -0.000 0.000 0.235 74 Q C 0.398 176.453 176.000 0.091 0.000 0.863 74 Q CA 0.439 56.309 55.803 0.112 0.000 0.939 74 Q CB 1.341 30.169 28.738 0.150 0.000 1.108 74 Q HN 0.871 nan 8.270 nan 0.000 0.522 75 A N 0.519 123.384 122.820 0.074 0.000 2.455 75 A HA 0.642 4.962 4.320 -0.000 0.000 0.300 75 A C -1.270 176.331 177.584 0.027 0.000 1.040 75 A CA -0.465 51.605 52.037 0.056 0.000 0.697 75 A CB 1.752 20.802 19.000 0.083 0.000 1.265 75 A HN -0.008 nan 8.150 nan 0.000 0.407 76 V N 3.427 123.341 119.914 0.000 0.000 2.444 76 V HA 0.505 4.625 4.120 -0.000 0.000 0.294 76 V C -0.611 175.465 176.094 -0.031 0.000 1.022 76 V CA -0.169 62.117 62.300 -0.023 0.000 0.850 76 V CB 1.394 33.194 31.823 -0.039 0.000 0.992 76 V HN 0.744 nan 8.190 nan 0.000 0.426 77 I N 4.539 125.091 120.570 -0.029 0.000 2.436 77 I HA 0.572 4.742 4.170 -0.000 0.000 0.289 77 I C 0.076 176.167 176.117 -0.043 0.000 1.010 77 I CA -0.309 60.965 61.300 -0.044 0.000 1.098 77 I CB 2.447 40.453 38.000 0.010 0.000 1.266 77 I HN 0.711 nan 8.210 nan 0.000 0.434 78 T N 2.637 117.161 114.554 -0.051 0.000 2.887 78 T HA 0.921 5.270 4.350 -0.000 0.000 0.288 78 T C -0.590 174.104 174.700 -0.009 0.000 1.021 78 T CA -0.757 61.323 62.100 -0.033 0.000 1.000 78 T CB 2.274 71.121 68.868 -0.034 0.000 1.034 78 T HN 0.721 nan 8.240 nan 0.000 0.467 79 A N 2.935 125.761 122.820 0.009 0.000 2.556 79 A HA 0.837 5.157 4.320 -0.000 0.000 0.294 79 A C -2.384 175.241 177.584 0.069 0.000 1.091 79 A CA -1.837 50.223 52.037 0.039 0.000 0.704 79 A CB 1.400 20.423 19.000 0.038 0.000 1.300 79 A HN 0.565 nan 8.150 nan 0.000 0.406 80 P HA 0.037 nan 4.420 nan 0.000 0.225 80 P C 0.648 178.070 177.300 0.203 0.000 1.156 80 P CA 1.611 64.823 63.100 0.187 0.000 0.787 80 P CB 0.005 31.769 31.700 0.107 0.000 0.802 81 T N -4.622 109.998 114.554 0.109 0.000 2.916 81 T HA 0.454 4.803 4.350 -0.000 0.000 0.292 81 T C 1.046 175.772 174.700 0.044 0.000 1.064 81 T CA -0.909 61.245 62.100 0.089 0.000 1.011 81 T CB 2.167 71.075 68.868 0.065 0.000 1.152 81 T HN -0.225 nan 8.240 nan 0.000 0.510 82 R N 0.299 120.818 120.500 0.032 0.000 2.081 82 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 82 R C 2.377 178.675 176.300 -0.004 0.000 1.131 82 R CA 1.922 58.024 56.100 0.004 0.000 0.960 82 R CB -0.315 29.989 30.300 0.006 0.000 0.856 82 R HN 0.914 nan 8.270 nan 0.000 0.436 83 E N 1.105 121.311 120.200 0.011 0.000 2.077 83 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 83 E C 1.902 178.501 176.600 -0.002 0.000 0.989 83 E CA 1.027 57.431 56.400 0.007 0.000 0.800 83 E CB -0.051 29.663 29.700 0.023 0.000 0.746 83 E HN 0.279 nan 8.360 nan 0.000 0.452 84 L N 0.402 121.632 121.223 0.012 0.000 2.093 84 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 84 L C 2.674 179.546 176.870 0.004 0.000 1.085 84 L CA 1.017 55.867 54.840 0.017 0.000 0.755 84 L CB -0.420 41.660 42.059 0.036 0.000 0.904 84 L HN 0.255 nan 8.230 nan 0.000 0.435 85 A N -0.629 122.187 122.820 -0.007 0.000 1.930 85 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 85 A C 2.360 179.913 177.584 -0.051 0.000 1.175 85 A CA 2.163 54.186 52.037 -0.024 0.000 0.627 85 A CB -0.815 18.158 19.000 -0.045 0.000 0.815 85 A HN 0.351 nan 8.150 nan 0.000 0.443 86 T N -0.086 114.415 114.554 -0.088 0.000 2.788 86 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 86 T C 2.081 176.569 174.700 -0.353 0.000 1.044 86 T CA 1.513 63.502 62.100 -0.184 0.000 1.139 86 T CB -0.202 68.566 68.868 -0.168 0.000 0.867 86 T HN 0.412 nan 8.240 nan 0.000 0.454 87 Q N 0.486 120.171 119.800 -0.193 0.000 2.119 87 Q HA 0.108 4.448 4.340 -0.000 0.000 0.201 87 Q C 2.381 178.354 176.000 -0.044 0.000 0.972 87 Q CA 0.965 56.694 55.803 -0.124 0.000 0.847 87 Q CB -0.501 28.236 28.738 -0.001 0.000 0.903 87 Q HN 0.547 nan 8.270 nan 0.000 0.433 88 I N -0.166 120.395 120.570 -0.014 0.000 2.286 88 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 88 I C 2.193 178.352 176.117 0.071 0.000 1.115 88 I CA 1.007 62.316 61.300 0.014 0.000 1.392 88 I CB -0.307 37.738 38.000 0.074 0.000 1.065 88 I HN 0.114 nan 8.210 nan 0.000 0.418 89 Y N 1.280 121.527 120.300 -0.088 0.000 2.242 89 Y HA -0.263 4.287 4.550 -0.000 0.000 0.291 89 Y C 2.501 178.430 175.900 0.049 0.000 1.137 89 Y CA 1.545 59.619 58.100 -0.044 0.000 1.181 89 Y CB -0.753 37.651 38.460 -0.093 0.000 0.989 89 Y HN 0.260 nan 8.280 nan 0.000 0.527 90 H N -0.809 118.261 119.070 -0.000 0.000 2.321 90 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 90 H C 1.984 177.267 175.328 -0.076 0.000 1.087 90 H CA 0.930 56.916 56.048 -0.103 0.000 1.319 90 H CB 0.217 29.962 29.762 -0.029 0.000 1.379 90 H HN 0.227 nan 8.280 nan 0.000 0.501 91 E N 0.221 120.480 120.200 0.098 0.000 2.085 91 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 91 E C 2.334 178.952 176.600 0.030 0.000 0.994 91 E CA 1.172 57.601 56.400 0.049 0.000 0.801 91 E CB -0.564 29.051 29.700 -0.142 0.000 0.743 91 E HN 0.440 nan 8.360 nan 0.000 0.453 92 T N 1.854 116.411 114.554 0.005 0.000 2.746 92 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 92 T C 2.077 176.788 174.700 0.017 0.000 1.039 92 T CA 0.880 62.998 62.100 0.030 0.000 1.142 92 T CB -0.227 68.692 68.868 0.086 0.000 0.866 92 T HN 0.110 nan 8.240 nan 0.000 0.444 93 L N 0.399 121.585 121.223 -0.062 0.000 2.131 93 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 93 L C 2.492 179.341 176.870 -0.036 0.000 1.092 93 L CA 1.264 56.046 54.840 -0.097 0.000 0.759 93 L CB -0.508 41.413 42.059 -0.229 0.000 0.903 93 L HN 0.229 nan 8.230 nan 0.000 0.435 94 K N 0.007 120.408 120.400 0.001 0.000 2.362 94 K HA -0.045 4.275 4.320 -0.000 0.000 0.200 94 K C 1.887 178.576 176.600 0.149 0.000 1.046 94 K CA 0.912 57.228 56.287 0.047 0.000 0.952 94 K CB 0.079 32.589 32.500 0.017 0.000 0.753 94 K HN 0.329 nan 8.250 nan 0.000 0.466 95 I N 0.290 120.938 120.570 0.131 0.000 2.512 95 I HA -0.184 3.986 4.170 -0.000 0.000 0.247 95 I C 2.476 178.750 176.117 0.261 0.000 1.094 95 I CA 1.008 62.421 61.300 0.189 0.000 1.427 95 I CB -0.416 37.656 38.000 0.120 0.000 1.149 95 I HN 0.167 nan 8.210 nan 0.000 0.438 96 T N 0.167 114.806 114.554 0.141 0.000 2.849 96 T HA -0.217 4.133 4.350 -0.000 0.000 0.270 96 T C 1.691 176.382 174.700 -0.013 0.000 1.066 96 T CA 1.356 63.498 62.100 0.070 0.000 1.130 96 T CB -0.604 68.279 68.868 0.025 0.000 0.864 96 T HN 0.451 nan 8.240 nan 0.000 0.481 97 K N 0.100 120.468 120.400 -0.054 0.000 2.360 97 K HA -0.016 4.304 4.320 -0.000 0.000 0.201 97 K C 1.354 177.731 176.600 -0.372 0.000 1.046 97 K CA 1.001 57.149 56.287 -0.232 0.000 0.945 97 K CB -0.568 31.728 32.500 -0.341 0.000 0.750 97 K HN 0.422 nan 8.250 nan 0.000 0.464 98 F N 1.659 121.600 119.950 -0.015 0.000 2.776 98 F HA 0.142 4.669 4.527 -0.000 0.000 0.300 98 F C 0.775 176.507 175.800 -0.114 0.000 1.116 98 F CA -0.782 57.231 58.000 0.021 0.000 1.375 98 F CB 0.163 39.252 39.000 0.148 0.000 1.109 98 F HN -0.050 nan 8.300 nan 0.000 0.585 99 C N 2.573 121.731 119.300 -0.237 0.000 2.665 99 C HA 0.101 4.561 4.460 -0.000 0.000 0.416 99 C C -1.583 173.189 174.990 -0.362 0.000 1.305 99 C CA -1.168 57.444 59.018 -0.677 0.000 1.903 99 C CB -0.340 27.064 27.740 -0.561 0.000 2.704 99 C HN 0.079 nan 8.230 nan 0.000 0.629 100 P HA 0.092 nan 4.420 nan 0.000 0.269 100 P C 0.567 177.778 177.300 -0.148 0.000 1.209 100 P CA -0.008 62.996 63.100 -0.161 0.000 0.776 100 P CB 0.453 32.089 31.700 -0.107 0.000 0.876 101 K N 1.562 121.905 120.400 -0.094 0.000 2.127 101 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 101 K C 0.642 177.203 176.600 -0.065 0.000 1.047 101 K CA 1.681 57.921 56.287 -0.077 0.000 0.927 101 K CB -0.578 31.889 32.500 -0.054 0.000 0.716 101 K HN 0.519 nan 8.250 nan 0.000 0.450 102 D N 0.516 120.883 120.400 -0.056 0.000 2.325 102 D HA 0.065 4.705 4.640 -0.000 0.000 0.225 102 D C 0.480 176.751 176.300 -0.048 0.000 1.096 102 D CA 0.212 54.189 54.000 -0.039 0.000 0.844 102 D CB 0.490 41.276 40.800 -0.023 0.000 0.925 102 D HN 0.165 nan 8.370 nan 0.000 0.513 106 V N 4.517 124.677 119.914 0.410 0.000 2.483 106 V HA 0.875 4.995 4.120 -0.000 0.000 0.295 106 V C 0.087 176.304 176.094 0.205 0.000 1.035 106 V CA -0.317 62.126 62.300 0.240 0.000 0.896 106 V CB 1.708 33.635 31.823 0.173 0.000 0.986 106 V HN 0.786 nan 8.190 nan 0.000 0.447 107 A N 5.843 128.766 122.820 0.171 0.000 2.386 107 A HA 0.963 5.283 4.320 -0.000 0.000 0.311 107 A C -0.708 177.001 177.584 0.208 0.000 1.068 107 A CA -0.814 51.337 52.037 0.189 0.000 0.743 107 A CB 1.626 20.771 19.000 0.242 0.000 1.258 107 A HN 0.625 nan 8.150 nan 0.000 0.429 108 R N 0.250 120.765 120.500 0.026 0.000 2.750 108 R HA 0.514 4.854 4.340 -0.000 0.000 0.281 108 R C -1.457 174.590 176.300 -0.421 0.000 0.972 108 R CA -0.485 55.513 56.100 -0.170 0.000 0.912 108 R CB 1.402 31.596 30.300 -0.176 0.000 1.187 108 R HN 0.743 nan 8.270 nan 0.000 0.464 109 C N 4.941 123.779 119.300 -0.770 0.000 2.271 109 C HA 0.564 5.024 4.460 -0.000 0.000 0.323 109 C C -0.432 174.293 174.990 -0.442 0.000 1.245 109 C CA -0.619 57.965 59.018 -0.724 0.000 1.548 109 C CB -0.815 26.175 27.740 -1.251 0.000 2.214 109 C HN 0.630 nan 8.230 nan 0.000 0.477 110 L N 8.318 129.342 121.223 -0.332 0.000 2.277 110 L HA 0.458 4.798 4.340 -0.000 0.000 0.284 110 L C 0.745 177.535 176.870 -0.133 0.000 1.028 110 L CA -0.009 54.675 54.840 -0.259 0.000 0.835 110 L CB 0.767 42.586 42.059 -0.401 0.000 1.215 110 L HN 0.795 nan 8.230 nan 0.000 0.425 111 I N -1.138 119.383 120.570 -0.082 0.000 4.557 111 I HA 0.517 4.687 4.170 -0.000 0.000 0.333 111 I C 1.025 177.134 176.117 -0.012 0.000 1.332 111 I CA -0.127 61.142 61.300 -0.051 0.000 1.240 111 I CB 0.505 38.468 38.000 -0.062 0.000 1.312 111 I HN 0.660 nan 8.210 nan 0.000 0.457 112 G N 1.864 110.675 108.800 0.020 0.000 2.566 112 G HA2 0.110 4.070 3.960 -0.000 0.000 0.280 112 G HA3 0.110 4.070 3.960 -0.000 0.000 0.280 112 G C 0.397 175.304 174.900 0.012 0.000 1.225 112 G CA 0.383 45.501 45.100 0.029 0.000 0.966 112 G HN 1.581 nan 8.290 nan 0.000 0.560 113 G N -2.932 105.873 108.800 0.008 0.000 2.233 113 G HA2 0.550 4.510 3.960 -0.000 0.000 0.162 113 G HA3 0.550 4.510 3.960 -0.000 0.000 0.162 113 G C 0.639 175.544 174.900 0.007 0.000 1.327 113 G CA 1.123 46.229 45.100 0.009 0.000 1.187 113 G HN 2.742 nan 8.290 nan 0.000 0.479 114 T N -0.768 113.792 114.554 0.009 0.000 2.726 114 T HA 0.410 4.760 4.350 -0.000 0.000 0.294 114 T C 0.876 175.577 174.700 0.002 0.000 1.013 114 T CA 1.073 63.176 62.100 0.006 0.000 0.996 114 T CB 0.732 69.605 68.868 0.007 0.000 1.016 114 T HN 0.367 nan 8.240 nan 0.000 0.529 115 D N 0.031 120.429 120.400 -0.002 0.000 2.178 115 D HA -0.047 4.593 4.640 -0.000 0.000 0.202 115 D C 1.990 178.288 176.300 -0.004 0.000 0.974 115 D CA 1.059 55.055 54.000 -0.007 0.000 0.841 115 D CB -0.039 40.754 40.800 -0.011 0.000 0.953 115 D HN 0.608 nan 8.370 nan 0.000 0.478 116 K N 0.570 120.971 120.400 0.001 0.000 2.148 116 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 116 K C 2.164 178.769 176.600 0.009 0.000 1.050 116 K CA 0.699 56.989 56.287 0.003 0.000 0.942 116 K CB 0.005 32.507 32.500 0.005 0.000 0.724 116 K HN 0.240 nan 8.250 nan 0.000 0.446 117 Q N 0.697 120.504 119.800 0.011 0.000 2.083 117 Q HA -0.080 4.260 4.340 -0.000 0.000 0.198 117 Q C 1.855 177.869 176.000 0.023 0.000 0.969 117 Q CA 1.125 56.938 55.803 0.017 0.000 0.838 117 Q CB 0.073 28.821 28.738 0.017 0.000 0.900 117 Q HN 0.208 nan 8.270 nan 0.000 0.436 118 K N 0.405 120.815 120.400 0.017 0.000 2.152 118 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 118 K C 1.872 178.483 176.600 0.019 0.000 1.048 118 K CA 1.169 57.469 56.287 0.020 0.000 0.933 118 K CB -0.072 32.424 32.500 -0.007 0.000 0.721 118 K HN 0.112 nan 8.250 nan 0.000 0.447 119 A N 0.589 123.413 122.820 0.006 0.000 2.167 119 A HA 0.024 4.344 4.320 -0.000 0.000 0.214 119 A C 1.778 179.373 177.584 0.019 0.000 1.151 119 A CA 0.683 52.720 52.037 0.001 0.000 0.735 119 A CB -0.163 18.833 19.000 -0.006 0.000 0.802 119 A HN 0.152 nan 8.150 nan 0.000 0.467 120 L N -0.674 120.567 121.223 0.029 0.000 2.529 120 L HA 0.100 4.440 4.340 -0.000 0.000 0.223 120 L C 0.278 177.181 176.870 0.054 0.000 1.113 120 L CA 0.155 55.016 54.840 0.034 0.000 0.861 120 L CB 0.041 42.117 42.059 0.028 0.000 1.012 120 L HN 0.348 nan 8.230 nan 0.000 0.461 121 E N 1.987 122.237 120.200 0.084 0.000 2.105 121 E HA 0.211 4.561 4.350 -0.000 0.000 0.285 121 E C -0.543 176.192 176.600 0.226 0.000 1.055 121 E CA 0.054 56.536 56.400 0.136 0.000 0.843 121 E CB 0.707 30.533 29.700 0.210 0.000 1.067 121 E HN 0.044 nan 8.360 nan 0.000 0.398 122 K N 2.897 123.395 120.400 0.163 0.000 2.512 122 K HA 0.470 4.790 4.320 -0.000 0.000 0.263 122 K C -0.828 175.842 176.600 0.118 0.000 0.966 122 K CA -0.865 55.541 56.287 0.200 0.000 0.851 122 K CB 1.876 34.441 32.500 0.107 0.000 1.395 122 K HN 0.350 nan 8.250 nan 0.000 0.440 123 L N 2.815 124.127 121.223 0.148 0.000 2.294 123 L HA 0.289 4.629 4.340 -0.000 0.000 0.283 123 L C 0.838 177.731 176.870 0.037 0.000 1.015 123 L CA -0.619 54.246 54.840 0.042 0.000 0.831 123 L CB 0.907 42.971 42.059 0.009 0.000 1.217 123 L HN 0.497 nan 8.230 nan 0.000 0.420 124 N N 1.665 120.373 118.700 0.013 0.000 2.081 124 N HA -0.020 4.720 4.740 -0.000 0.000 0.191 124 N C 0.474 175.982 175.510 -0.003 0.000 1.053 124 N CA 1.041 54.096 53.050 0.008 0.000 0.846 124 N CB 0.009 38.498 38.487 0.003 0.000 1.032 124 N HN 0.353 nan 8.380 nan 0.000 0.431 125 V N -0.162 119.740 119.914 -0.020 0.000 3.211 125 V HA 0.352 4.471 4.120 -0.000 0.000 0.319 125 V C 0.268 176.329 176.094 -0.056 0.000 1.096 125 V CA -0.949 61.328 62.300 -0.039 0.000 1.029 125 V CB 1.193 32.981 31.823 -0.058 0.000 1.137 125 V HN 0.073 nan 8.190 nan 0.000 0.453 126 Q N 2.109 121.865 119.800 -0.074 0.000 2.423 126 Q HA 0.335 4.675 4.340 -0.000 0.000 0.235 126 Q C -2.467 173.444 176.000 -0.148 0.000 1.100 126 Q CA -1.890 53.862 55.803 -0.085 0.000 0.908 126 Q CB 0.681 29.379 28.738 -0.066 0.000 1.312 126 Q HN 0.520 nan 8.270 nan 0.000 0.497 127 P HA -0.035 nan 4.420 nan 0.000 0.267 127 P C 0.209 177.438 177.300 -0.119 0.000 1.200 127 P CA 0.182 63.208 63.100 -0.123 0.000 0.772 127 P CB 0.671 32.340 31.700 -0.053 0.000 0.855 128 H N 0.674 119.753 119.070 0.016 0.000 2.423 128 H HA 0.097 4.652 4.556 -0.000 0.000 0.297 128 H C 0.690 176.035 175.328 0.029 0.000 1.075 128 H CA 1.015 57.079 56.048 0.027 0.000 1.342 128 H CB -0.133 29.652 29.762 0.038 0.000 1.395 128 H HN 0.300 nan 8.280 nan 0.000 0.530 129 I N 0.740 121.401 120.570 0.153 0.000 2.466 129 I HA 0.236 4.405 4.170 -0.000 0.000 0.289 129 I C -1.033 175.105 176.117 0.036 0.000 1.026 129 I CA -0.771 60.588 61.300 0.098 0.000 1.078 129 I CB 2.974 41.049 38.000 0.125 0.000 1.249 129 I HN -0.180 nan 8.210 nan 0.000 0.429 130 V N 7.393 127.305 119.914 -0.003 0.000 2.409 130 V HA 0.507 4.627 4.120 -0.000 0.000 0.291 130 V C -0.143 175.913 176.094 -0.063 0.000 1.020 130 V CA -0.361 61.898 62.300 -0.068 0.000 0.848 130 V CB 1.934 33.702 31.823 -0.092 0.000 0.990 130 V HN 0.467 nan 8.190 nan 0.000 0.430 131 I N 3.765 124.272 120.570 -0.105 0.000 2.530 131 I HA 0.944 5.114 4.170 -0.000 0.000 0.297 131 I C 0.529 176.560 176.117 -0.144 0.000 1.011 131 I CA -0.126 61.121 61.300 -0.088 0.000 1.107 131 I CB 2.241 40.211 38.000 -0.050 0.000 1.285 131 I HN 0.801 nan 8.210 nan 0.000 0.436 132 G N 2.060 110.799 108.800 -0.102 0.000 2.313 132 G HA2 0.356 4.316 3.960 -0.000 0.000 0.296 132 G HA3 0.356 4.316 3.960 -0.000 0.000 0.296 132 G C -0.958 173.898 174.900 -0.074 0.000 1.356 132 G CA -0.515 44.519 45.100 -0.111 0.000 0.833 132 G HN 0.613 nan 8.290 nan 0.000 0.552 133 T N -0.642 113.867 114.554 -0.076 0.000 2.882 133 T HA 0.604 4.954 4.350 -0.000 0.000 0.287 133 T C -1.259 173.372 174.700 -0.115 0.000 1.014 133 T CA -0.908 61.145 62.100 -0.079 0.000 1.049 133 T CB 2.144 70.951 68.868 -0.102 0.000 1.001 133 T HN 0.249 nan 8.240 nan 0.000 0.525 134 P HA 0.001 nan 4.420 nan 0.000 0.217 134 P C 1.788 178.985 177.300 -0.172 0.000 1.150 134 P CA 1.293 64.313 63.100 -0.134 0.000 0.832 134 P CB -0.514 31.121 31.700 -0.109 0.000 0.787 135 G N -0.213 108.401 108.800 -0.310 0.000 2.422 135 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 135 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 135 G C 1.922 176.745 174.900 -0.128 0.000 1.140 135 G CA 0.403 45.350 45.100 -0.255 0.000 0.775 135 G HN 0.173 nan 8.290 nan 0.000 0.545 136 R N 0.476 120.914 120.500 -0.104 0.000 2.073 136 R HA 0.179 4.519 4.340 -0.000 0.000 0.229 136 R C 2.452 178.828 176.300 0.126 0.000 1.120 136 R CA 0.816 56.924 56.100 0.014 0.000 0.967 136 R CB -0.665 29.643 30.300 0.014 0.000 0.862 136 R HN 0.407 nan 8.270 nan 0.000 0.436 137 I N 0.850 121.442 120.570 0.036 0.000 2.264 137 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 137 I C 1.521 177.693 176.117 0.092 0.000 1.111 137 I CA 1.210 62.540 61.300 0.051 0.000 1.382 137 I CB -0.335 37.648 38.000 -0.028 0.000 1.060 137 I HN 0.225 nan 8.210 nan 0.000 0.418 138 N N 0.684 119.401 118.700 0.028 0.000 2.244 138 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 138 N C 1.386 176.904 175.510 0.012 0.000 1.016 138 N CA 1.192 54.248 53.050 0.011 0.000 0.866 138 N CB -0.339 38.131 38.487 -0.027 0.000 0.980 138 N HN 0.315 nan 8.380 nan 0.000 0.430 139 D N -0.006 120.400 120.400 0.010 0.000 2.117 139 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 139 D C 1.712 177.943 176.300 -0.115 0.000 0.987 139 D CA 0.773 54.731 54.000 -0.069 0.000 0.829 139 D CB -0.373 40.357 40.800 -0.117 0.000 0.961 139 D HN 0.232 nan 8.370 nan 0.000 0.460 140 F N 0.634 120.554 119.950 -0.049 0.000 2.186 140 F HA 0.015 4.542 4.527 -0.000 0.000 0.299 140 F C 2.371 178.151 175.800 -0.033 0.000 1.090 140 F CA 0.400 58.375 58.000 -0.041 0.000 1.307 140 F CB -0.318 38.655 39.000 -0.044 0.000 1.019 140 F HN -0.069 nan 8.300 nan 0.000 0.489 141 I N -0.423 120.226 120.570 0.132 0.000 2.142 141 I HA -0.306 3.864 4.170 -0.000 0.000 0.240 141 I C 2.717 178.846 176.117 0.021 0.000 1.078 141 I CA 1.287 62.627 61.300 0.067 0.000 1.343 141 I CB -0.476 37.553 38.000 0.048 0.000 1.046 141 I HN 0.015 nan 8.210 nan 0.000 0.405 142 R N 1.326 121.823 120.500 -0.004 0.000 2.103 142 R HA -0.213 4.126 4.340 -0.000 0.000 0.242 142 R C 1.579 177.851 176.300 -0.047 0.000 1.142 142 R CA 1.785 57.867 56.100 -0.029 0.000 0.960 142 R CB -0.166 30.108 30.300 -0.043 0.000 0.858 142 R HN 0.468 nan 8.270 nan 0.000 0.439 143 E N 0.493 120.645 120.200 -0.080 0.000 2.485 143 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 143 E C -0.186 176.383 176.600 -0.051 0.000 1.098 143 E CA 0.076 56.417 56.400 -0.098 0.000 0.878 143 E CB 0.164 29.747 29.700 -0.195 0.000 0.939 143 E HN 0.342 nan 8.360 nan 0.000 0.503 144 Q N -1.928 117.862 119.800 -0.017 0.000 2.481 144 Q HA -0.275 4.065 4.340 -0.000 0.000 0.258 144 Q C 0.833 176.848 176.000 0.026 0.000 0.961 144 Q CA 0.544 56.349 55.803 0.004 0.000 1.121 144 Q CB -1.624 27.110 28.738 -0.006 0.000 1.503 144 Q HN 0.435 nan 8.270 nan 0.000 0.544 145 A N -0.342 122.512 122.820 0.056 0.000 2.303 145 A HA 0.456 4.776 4.320 -0.000 0.000 0.217 145 A C 0.323 177.983 177.584 0.126 0.000 1.205 145 A CA 0.314 52.414 52.037 0.105 0.000 0.875 145 A CB 0.685 19.792 19.000 0.179 0.000 0.910 145 A HN 0.236 nan 8.150 nan 0.000 0.501 146 L N -0.566 120.725 121.223 0.114 0.000 2.436 146 L HA 0.625 4.965 4.340 -0.000 0.000 0.268 146 L C -2.064 174.838 176.870 0.053 0.000 0.974 146 L CA -0.458 54.431 54.840 0.081 0.000 0.826 146 L CB 2.256 44.379 42.059 0.106 0.000 1.291 146 L HN 0.001 nan 8.230 nan 0.000 0.406 147 D N 3.057 123.478 120.400 0.035 0.000 2.460 147 D HA 0.278 4.918 4.640 -0.000 0.000 0.232 147 D C 0.647 176.967 176.300 0.033 0.000 1.079 147 D CA -0.168 53.858 54.000 0.042 0.000 0.864 147 D CB 1.494 42.322 40.800 0.046 0.000 1.048 147 D HN 0.404 nan 8.370 nan 0.000 0.523 148 V N 2.084 122.019 119.914 0.034 0.000 3.649 148 V HA 0.069 4.189 4.120 -0.000 0.000 0.275 148 V C 1.771 177.853 176.094 -0.019 0.000 1.281 148 V CA 0.451 62.751 62.300 -0.001 0.000 1.143 148 V CB -0.535 31.281 31.823 -0.012 0.000 0.892 148 V HN 0.623 nan 8.190 nan 0.000 0.441 149 H N 2.442 121.481 119.070 -0.051 0.000 2.491 149 H HA -0.113 4.443 4.556 -0.000 0.000 0.290 149 H C 2.146 177.414 175.328 -0.101 0.000 1.050 149 H CA 2.008 58.013 56.048 -0.073 0.000 1.309 149 H CB 0.183 29.922 29.762 -0.038 0.000 1.392 149 H HN 0.714 nan 8.280 nan 0.000 0.554 150 T N -2.040 112.448 114.554 -0.110 0.000 3.088 150 T HA 0.294 4.644 4.350 -0.000 0.000 0.259 150 T C 0.890 175.548 174.700 -0.071 0.000 1.122 150 T CA 0.230 62.289 62.100 -0.068 0.000 1.095 150 T CB 0.048 68.930 68.868 0.024 0.000 0.930 150 T HN 0.362 nan 8.240 nan 0.000 0.508 151 A N 1.245 123.972 122.820 -0.156 0.000 2.301 151 A HA 0.480 4.800 4.320 -0.000 0.000 0.298 151 A C 0.386 177.818 177.584 -0.253 0.000 1.185 151 A CA -0.686 51.300 52.037 -0.085 0.000 0.830 151 A CB 0.209 19.180 19.000 -0.048 0.000 1.112 151 A HN 0.600 nan 8.150 nan 0.000 0.508 152 H N 2.065 121.107 119.070 -0.047 0.000 2.542 152 H HA 0.310 4.866 4.556 -0.000 0.000 0.283 152 H C -0.800 174.509 175.328 -0.032 0.000 1.059 152 H CA 0.330 56.348 56.048 -0.049 0.000 1.162 152 H CB 0.351 30.088 29.762 -0.041 0.000 1.539 152 H HN 0.506 nan 8.280 nan 0.000 0.543 153 I N 1.828 122.429 120.570 0.052 0.000 2.498 153 I HA 0.176 4.346 4.170 -0.000 0.000 0.290 153 I C -1.157 174.953 176.117 -0.012 0.000 1.032 153 I CA -0.908 60.410 61.300 0.030 0.000 1.073 153 I CB 2.899 40.934 38.000 0.058 0.000 1.251 153 I HN -0.094 nan 8.210 nan 0.000 0.426 154 L N 7.901 129.102 121.223 -0.037 0.000 2.409 154 L HA 0.716 5.055 4.340 -0.000 0.000 0.272 154 L C -1.312 175.519 176.870 -0.065 0.000 0.980 154 L CA -0.476 54.328 54.840 -0.060 0.000 0.826 154 L CB 1.949 43.953 42.059 -0.093 0.000 1.268 154 L HN 0.316 nan 8.230 nan 0.000 0.407 155 V N 5.389 125.252 119.914 -0.084 0.000 2.495 155 V HA 0.589 4.709 4.120 -0.000 0.000 0.298 155 V C -0.618 175.417 176.094 -0.098 0.000 1.031 155 V CA -0.687 61.529 62.300 -0.140 0.000 0.871 155 V CB 1.963 33.567 31.823 -0.365 0.000 0.988 155 V HN 0.499 nan 8.190 nan 0.000 0.432 156 V N 3.514 123.406 119.914 -0.037 0.000 2.304 156 V HA 0.394 4.514 4.120 -0.000 0.000 0.278 156 V C -0.465 175.662 176.094 0.055 0.000 1.018 156 V CA -0.455 61.852 62.300 0.013 0.000 0.814 156 V CB 1.353 33.223 31.823 0.079 0.000 1.021 156 V HN 0.864 nan 8.190 nan 0.000 0.440 157 D N 3.335 123.759 120.400 0.039 0.000 2.193 157 D HA 0.322 4.962 4.640 -0.000 0.000 0.249 157 D C 0.530 176.893 176.300 0.104 0.000 1.034 157 D CA -0.034 54.034 54.000 0.112 0.000 0.902 157 D CB 1.177 42.025 40.800 0.079 0.000 1.182 157 D HN 0.546 nan 8.370 nan 0.000 0.436 158 E N 1.157 121.436 120.200 0.133 0.000 2.297 158 E HA -0.245 4.104 4.350 -0.000 0.000 0.228 158 E C 0.844 177.479 176.600 0.058 0.000 1.213 158 E CA 0.740 57.193 56.400 0.088 0.000 0.712 158 E CB -1.905 27.834 29.700 0.065 0.000 1.202 158 E HN 0.522 nan 8.360 nan 0.000 0.376 159 A N 1.078 123.936 122.820 0.064 0.000 1.903 159 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 159 A C 1.932 179.517 177.584 0.002 0.000 1.191 159 A CA 2.395 54.449 52.037 0.028 0.000 0.638 159 A CB -0.377 18.654 19.000 0.052 0.000 0.823 159 A HN 0.494 nan 8.150 nan 0.000 0.451 160 D N -0.175 120.234 120.400 0.015 0.000 2.104 160 D HA -0.081 4.558 4.640 -0.000 0.000 0.194 160 D C 1.139 177.424 176.300 -0.025 0.000 0.994 160 D CA 0.979 54.978 54.000 -0.001 0.000 0.830 160 D CB -0.873 39.932 40.800 0.010 0.000 0.959 160 D HN 0.428 nan 8.370 nan 0.000 0.452 167 F N 0.493 120.407 119.950 -0.060 0.000 2.695 167 F HA 0.306 4.833 4.527 -0.000 0.000 0.303 167 F C 2.089 177.816 175.800 -0.122 0.000 1.091 167 F CA -0.507 57.448 58.000 -0.075 0.000 1.300 167 F CB 0.387 39.346 39.000 -0.068 0.000 1.071 167 F HN 0.093 nan 8.300 nan 0.000 0.578 168 I N 0.366 120.942 120.570 0.010 0.000 2.567 168 I HA -0.245 3.925 4.170 -0.000 0.000 0.257 168 I C 2.629 178.683 176.117 -0.106 0.000 1.184 168 I CA 1.427 62.630 61.300 -0.161 0.000 1.451 168 I CB -1.028 36.814 38.000 -0.264 0.000 1.089 168 I HN 0.167 nan 8.210 nan 0.000 0.441 169 T N 0.450 115.007 114.554 0.005 0.000 2.867 169 T HA -0.161 4.188 4.350 -0.000 0.000 0.268 169 T C 1.301 176.021 174.700 0.033 0.000 1.057 169 T CA 1.840 63.962 62.100 0.036 0.000 1.136 169 T CB -0.123 68.777 68.868 0.052 0.000 0.874 169 T HN 0.307 nan 8.240 nan 0.000 0.466 170 D N 0.713 121.123 120.400 0.018 0.000 2.117 170 D HA -0.040 4.600 4.640 -0.000 0.000 0.198 170 D C 2.241 178.529 176.300 -0.020 0.000 0.982 170 D CA 0.950 54.941 54.000 -0.016 0.000 0.828 170 D CB -0.408 40.350 40.800 -0.070 0.000 0.967 170 D HN 0.322 nan 8.370 nan 0.000 0.464 171 V N 0.955 120.838 119.914 -0.051 0.000 2.358 171 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 171 V C 2.039 178.157 176.094 0.040 0.000 1.047 171 V CA 1.650 63.909 62.300 -0.067 0.000 1.035 171 V CB -0.433 31.248 31.823 -0.236 0.000 0.658 171 V HN 0.153 nan 8.190 nan 0.000 0.452 172 D N -0.067 120.400 120.400 0.112 0.000 2.104 172 D HA -0.193 4.446 4.640 -0.000 0.000 0.194 172 D C 2.328 178.769 176.300 0.234 0.000 0.994 172 D CA 1.547 55.775 54.000 0.381 0.000 0.830 172 D CB -0.110 40.915 40.800 0.375 0.000 0.959 172 D HN 0.532 nan 8.370 nan 0.000 0.452 173 Q N -0.150 119.730 119.800 0.134 0.000 2.045 173 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 173 Q C 2.612 178.650 176.000 0.064 0.000 0.991 173 Q CA 1.261 57.120 55.803 0.094 0.000 0.851 173 Q CB -0.112 28.659 28.738 0.054 0.000 0.911 173 Q HN 0.415 nan 8.270 nan 0.000 0.418 174 I N 0.634 121.221 120.570 0.029 0.000 2.142 174 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 174 I C 2.463 178.563 176.117 -0.028 0.000 1.078 174 I CA 1.064 62.364 61.300 0.000 0.000 1.343 174 I CB -0.492 37.496 38.000 -0.020 0.000 1.046 174 I HN 0.168 nan 8.210 nan 0.000 0.405 175 A N 0.718 123.482 122.820 -0.092 0.000 2.024 175 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 175 A C 2.522 180.033 177.584 -0.121 0.000 1.164 175 A CA 1.764 53.633 52.037 -0.281 0.000 0.643 175 A CB -0.774 17.738 19.000 -0.813 0.000 0.806 175 A HN 0.468 nan 8.150 nan 0.000 0.451 176 A N 0.059 122.923 122.820 0.074 0.000 1.883 176 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 176 A C 1.759 179.423 177.584 0.133 0.000 1.186 176 A CA 1.008 53.171 52.037 0.210 0.000 0.624 176 A CB -0.344 18.765 19.000 0.183 0.000 0.822 176 A HN 0.556 nan 8.150 nan 0.000 0.444 180 K N -0.136 120.302 120.400 0.064 0.000 2.103 180 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 180 K C 0.763 177.400 176.600 0.061 0.000 1.048 180 K CA 1.405 57.736 56.287 0.073 0.000 0.930 180 K CB -0.063 32.479 32.500 0.069 0.000 0.716 180 K HN 0.462 nan 8.250 nan 0.000 0.444 181 D N 1.474 121.916 120.400 0.070 0.000 2.663 181 D HA 0.009 4.649 4.640 -0.000 0.000 0.243 181 D C -0.454 175.898 176.300 0.087 0.000 1.218 181 D CA -0.104 53.942 54.000 0.077 0.000 0.846 181 D CB -0.410 40.448 40.800 0.097 0.000 1.014 181 D HN 0.077 nan 8.370 nan 0.000 0.476 182 L N 0.654 121.904 121.223 0.045 0.000 2.453 182 L HA 0.147 4.487 4.340 -0.000 0.000 0.272 182 L C 0.380 177.254 176.870 0.007 0.000 1.182 182 L CA -0.218 54.629 54.840 0.012 0.000 0.858 182 L CB 0.805 42.842 42.059 -0.037 0.000 1.120 182 L HN 0.117 nan 8.230 nan 0.000 0.474 186 V N 2.927 122.550 119.914 -0.486 0.000 2.495 186 V HA 0.614 4.733 4.120 -0.000 0.000 0.298 186 V C -0.825 174.875 176.094 -0.656 0.000 1.031 186 V CA -0.364 61.729 62.300 -0.344 0.000 0.871 186 V CB 1.961 33.705 31.823 -0.130 0.000 0.988 186 V HN 0.406 nan 8.190 nan 0.000 0.432 187 F N 2.355 122.305 119.950 0.000 0.000 2.529 187 F HA 0.761 5.288 4.527 -0.000 0.000 0.320 187 F C 0.253 176.070 175.800 0.028 0.000 1.118 187 F CA -0.445 57.573 58.000 0.030 0.000 0.915 187 F CB 2.243 41.288 39.000 0.075 0.000 1.161 187 F HN 0.414 nan 8.300 nan 0.000 0.445 188 S N 0.845 116.650 115.700 0.175 0.000 2.543 188 S HA 0.626 5.096 4.470 -0.000 0.000 0.273 188 S C 0.405 175.042 174.600 0.062 0.000 1.152 188 S CA -0.023 58.238 58.200 0.101 0.000 0.910 188 S CB 1.434 64.670 63.200 0.060 0.000 1.105 188 S HN 0.826 nan 8.310 nan 0.000 0.465 189 A N 2.848 125.702 122.820 0.056 0.000 1.908 189 A HA 0.143 4.463 4.320 -0.000 0.000 0.218 189 A C 1.301 178.889 177.584 0.006 0.000 1.181 189 A CA 2.208 54.267 52.037 0.036 0.000 0.627 189 A CB -0.952 18.073 19.000 0.042 0.000 0.818 189 A HN 1.254 nan 8.150 nan 0.000 0.445 190 T N -4.297 110.264 114.554 0.012 0.000 2.888 190 T HA 0.674 5.024 4.350 -0.000 0.000 0.288 190 T C -0.527 174.179 174.700 0.011 0.000 1.063 190 T CA -0.665 61.439 62.100 0.007 0.000 1.010 190 T CB 1.412 70.291 68.868 0.019 0.000 1.214 190 T HN 0.160 nan 8.240 nan 0.000 0.533 191 I N 2.067 122.646 120.570 0.014 0.000 2.697 191 I HA 0.309 4.479 4.170 -0.000 0.000 0.279 191 I C -2.342 173.791 176.117 0.028 0.000 1.171 191 I CA -2.080 59.236 61.300 0.027 0.000 1.135 191 I CB 0.884 38.901 38.000 0.028 0.000 1.445 191 I HN 0.447 nan 8.210 nan 0.000 0.541 192 P HA -0.008 nan 4.420 nan 0.000 0.269 192 P C 0.867 178.184 177.300 0.028 0.000 1.211 192 P CA 0.039 63.151 63.100 0.021 0.000 0.781 192 P CB 0.971 32.679 31.700 0.012 0.000 0.877 193 E N 1.253 121.466 120.200 0.021 0.000 2.047 193 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 193 E C 1.245 177.864 176.600 0.032 0.000 0.987 193 E CA 1.379 57.793 56.400 0.024 0.000 0.799 193 E CB -0.158 29.551 29.700 0.015 0.000 0.752 193 E HN 0.473 nan 8.360 nan 0.000 0.449 194 K N 0.668 121.084 120.400 0.026 0.000 2.574 194 K HA -0.017 4.303 4.320 -0.000 0.000 0.193 194 K C 1.657 178.287 176.600 0.051 0.000 1.035 194 K CA 0.015 56.321 56.287 0.031 0.000 0.982 194 K CB 0.192 32.701 32.500 0.015 0.000 0.795 194 K HN 0.038 nan 8.250 nan 0.000 0.491 195 L N 0.401 121.662 121.223 0.064 0.000 2.470 195 L HA 0.004 4.344 4.340 -0.000 0.000 0.219 195 L C 1.249 178.212 176.870 0.156 0.000 1.071 195 L CA 1.167 56.069 54.840 0.103 0.000 0.850 195 L CB -0.037 42.070 42.059 0.080 0.000 1.040 195 L HN 0.067 nan 8.230 nan 0.000 0.475 196 K N 0.904 121.371 120.400 0.111 0.000 2.113 196 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 196 K C -0.606 176.059 176.600 0.109 0.000 1.047 196 K CA 1.524 57.875 56.287 0.107 0.000 0.928 196 K CB -1.499 31.043 32.500 0.069 0.000 0.716 196 K HN 0.353 nan 8.250 nan 0.000 0.446 197 P HA -0.189 nan 4.420 nan 0.000 0.216 197 P C 1.350 178.720 177.300 0.118 0.000 1.153 197 P CA 1.090 64.243 63.100 0.089 0.000 0.848 197 P CB -0.104 31.644 31.700 0.081 0.000 0.787 198 F N 0.795 120.781 119.950 0.060 0.000 2.161 198 F HA -0.167 4.360 4.527 -0.000 0.000 0.300 198 F C 2.066 177.956 175.800 0.150 0.000 1.089 198 F CA 1.412 59.484 58.000 0.120 0.000 1.282 198 F CB -0.998 38.073 39.000 0.118 0.000 1.010 198 F HN -0.272 nan 8.300 nan 0.000 0.485 199 L N -0.065 121.187 121.223 0.049 0.000 2.072 199 L HA -0.164 4.176 4.340 -0.000 0.000 0.205 199 L C 2.634 179.459 176.870 -0.074 0.000 1.079 199 L CA 1.265 56.073 54.840 -0.054 0.000 0.752 199 L CB -0.841 41.270 42.059 0.087 0.000 0.906 199 L HN -0.003 nan 8.230 nan 0.000 0.436 200 K N 1.275 121.660 120.400 -0.024 0.000 2.148 200 K HA -0.206 4.114 4.320 -0.000 0.000 0.204 200 K C 2.050 178.587 176.600 -0.104 0.000 1.050 200 K CA 1.437 57.704 56.287 -0.033 0.000 0.942 200 K CB 0.042 32.541 32.500 -0.002 0.000 0.724 200 K HN 0.187 nan 8.250 nan 0.000 0.446 201 K N -0.798 119.500 120.400 -0.170 0.000 2.002 201 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 201 K C 0.510 176.853 176.600 -0.429 0.000 1.048 201 K CA 1.174 57.262 56.287 -0.331 0.000 0.930 201 K CB -0.132 32.094 32.500 -0.457 0.000 0.714 201 K HN -0.011 nan 8.250 nan 0.000 0.438 205 N N 1.987 120.671 118.700 -0.027 0.000 2.862 205 N HA -0.071 4.669 4.740 -0.000 0.000 0.246 205 N C -2.518 172.934 175.510 -0.096 0.000 1.111 205 N CA 0.244 53.279 53.050 -0.025 0.000 0.688 205 N CB -0.339 38.141 38.487 -0.012 0.000 1.018 205 N HN 0.347 nan 8.380 nan 0.000 0.556 206 P HA 0.244 nan 4.420 nan 0.000 0.278 206 P C -0.298 176.699 177.300 -0.506 0.000 1.238 206 P CA 0.124 63.008 63.100 -0.361 0.000 0.794 206 P CB 0.736 32.113 31.700 -0.537 0.000 0.955 207 T N 2.695 117.025 114.554 -0.372 0.000 2.832 207 T HA 0.356 4.706 4.350 -0.000 0.000 0.296 207 T C -0.196 174.271 174.700 -0.388 0.000 0.968 207 T CA 0.337 62.286 62.100 -0.252 0.000 1.107 207 T CB -0.299 68.502 68.868 -0.113 0.000 0.916 207 T HN 0.147 nan 8.240 nan 0.000 0.517 208 F N 2.013 121.953 119.950 -0.016 0.000 2.443 208 F HA 0.630 5.157 4.527 -0.000 0.000 0.335 208 F C 0.091 175.898 175.800 0.011 0.000 1.104 208 F CA -0.893 57.098 58.000 -0.016 0.000 1.013 208 F CB 1.498 40.498 39.000 -0.000 0.000 1.136 208 F HN 0.165 nan 8.300 nan 0.000 0.470 209 V N 2.688 122.718 119.914 0.194 0.000 2.789 209 V HA 0.451 4.571 4.120 -0.000 0.000 0.311 209 V C -1.200 175.000 176.094 0.177 0.000 1.073 209 V CA -0.683 61.715 62.300 0.163 0.000 0.921 209 V CB 2.069 33.963 31.823 0.118 0.000 1.009 209 V HN 0.685 nan 8.190 nan 0.000 0.426 210 H N 2.447 121.577 119.070 0.101 0.000 2.759 210 H HA 0.480 5.036 4.556 -0.000 0.000 0.354 210 H C 0.022 175.392 175.328 0.071 0.000 1.074 210 H CA -0.220 55.878 56.048 0.084 0.000 1.226 210 H CB 2.438 32.237 29.762 0.060 0.000 1.648 210 H HN 0.386 nan 8.280 nan 0.000 0.529 211 V N 2.300 122.513 119.914 0.497 0.000 3.125 211 V HA 0.218 4.338 4.120 -0.000 0.000 0.249 211 V C 1.009 177.199 176.094 0.160 0.000 1.113 211 V CA 0.224 62.674 62.300 0.250 0.000 1.106 211 V CB -0.811 31.113 31.823 0.168 0.000 0.768 211 V HN 0.652 nan 8.190 nan 0.000 0.468 212 L N 0.000 121.328 121.223 0.174 0.000 2.949 212 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 212 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 212 L CB 0.000 41.985 42.059 -0.124 0.000 0.961 212 L HN 0.000 nan 8.230 nan 0.000 0.502