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 3i57_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQKVHVQYID GETDQMLRQD DLDGYTDETI PYSTAEGIKK FEGDGYELFK DATA SEQUENCE DNFPAGEKFD NDDTNDQFYT VIFKHHRENV DPNHSSADGT KGTKTLTETV DATA SEQUENCE HYKYANGTKA AEDQTAQVTF TRNGVLDDVT GIVAWGKWNE ASQSYKALTS DATA SEQUENCE PTIAGYAPSE AVVKRSSNSD AEQGPTLTVI YTAD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.213 176.300 -0.145 0.000 1.140 1 M CA 0.000 55.198 55.300 -0.170 0.000 0.988 1 M CB 0.000 32.452 32.600 -0.247 0.000 1.302 2 Q N 1.357 121.022 119.800 -0.224 0.000 2.215 2 Q HA 0.666 4.547 4.340 -0.765 0.000 0.256 2 Q C -0.886 175.048 176.000 -0.108 0.000 0.972 2 Q CA -0.357 55.387 55.803 -0.098 0.000 0.889 2 Q CB 2.038 30.795 28.738 0.031 0.000 1.281 2 Q HN 0.461 nan 8.270 nan 0.000 0.456 3 K N 0.500 120.887 120.400 -0.023 0.000 2.378 3 K HA 0.680 4.541 4.320 -0.765 0.000 0.252 3 K C -1.070 175.374 176.600 -0.260 0.000 0.931 3 K CA -0.701 55.500 56.287 -0.143 0.000 0.794 3 K CB 2.269 34.647 32.500 -0.204 0.000 1.181 3 K HN 0.228 nan 8.250 nan 0.000 0.425 4 V N 2.777 122.466 119.914 -0.375 0.000 2.823 4 V HA 0.384 4.045 4.120 -0.765 0.000 0.312 4 V C -0.948 174.698 176.094 -0.747 0.000 1.072 4 V CA -0.881 61.151 62.300 -0.446 0.000 0.937 4 V CB 1.992 33.685 31.823 -0.217 0.000 1.013 4 V HN 0.748 nan 8.190 nan 0.000 0.430 5 H N 2.603 121.490 119.070 -0.305 0.000 2.744 5 H HA 0.567 4.664 4.556 -0.765 0.000 0.339 5 H C -1.246 174.018 175.328 -0.107 0.000 1.004 5 H CA -0.466 55.429 56.048 -0.255 0.000 1.257 5 H CB 2.179 31.697 29.762 -0.407 0.000 1.552 5 H HN 0.355 nan 8.280 nan 0.000 0.522 6 V N 4.108 124.010 119.914 -0.021 0.000 2.384 6 V HA 0.213 3.874 4.120 -0.765 0.000 0.287 6 V C -0.096 176.032 176.094 0.057 0.000 1.020 6 V CA -0.672 61.604 62.300 -0.040 0.000 0.850 6 V CB 1.796 33.444 31.823 -0.293 0.000 0.987 6 V HN 0.685 nan 8.190 nan 0.000 0.436 7 Q N 3.863 123.672 119.800 0.015 0.000 2.322 7 Q HA 0.526 4.407 4.340 -0.765 0.000 0.265 7 Q C -1.632 174.324 176.000 -0.074 0.000 0.985 7 Q CA -0.513 55.336 55.803 0.077 0.000 0.849 7 Q CB 2.359 31.158 28.738 0.102 0.000 1.274 7 Q HN 0.708 nan 8.270 nan 0.000 0.449 8 Y N 2.456 122.801 120.300 0.075 0.000 2.335 8 Y HA 0.473 4.564 4.550 -0.765 0.000 0.339 8 Y C -0.081 175.748 175.900 -0.117 0.000 0.987 8 Y CA -0.485 57.638 58.100 0.039 0.000 1.140 8 Y CB 0.914 39.339 38.460 -0.059 0.000 1.173 8 Y HN 0.443 nan 8.280 nan 0.000 0.486 9 I N 2.990 123.604 120.570 0.074 0.000 2.498 9 I HA 0.162 3.873 4.170 -0.765 0.000 0.290 9 I C -0.830 175.302 176.117 0.025 0.000 1.032 9 I CA -0.904 60.401 61.300 0.008 0.000 1.073 9 I CB 1.765 39.781 38.000 0.027 0.000 1.251 9 I HN 0.512 nan 8.210 nan 0.000 0.426 10 D N 4.904 125.277 120.400 -0.046 0.000 2.352 10 D HA 0.133 4.314 4.640 -0.765 0.000 0.245 10 D C 1.112 177.467 176.300 0.092 0.000 1.224 10 D CA 0.043 54.094 54.000 0.084 0.000 0.879 10 D CB 1.635 42.545 40.800 0.182 0.000 1.057 10 D HN 0.749 nan 8.370 nan 0.000 0.491 11 G N 3.454 112.306 108.800 0.086 0.000 2.534 11 G HA2 -0.175 3.326 3.960 -0.765 0.000 0.217 11 G HA3 -0.175 3.326 3.960 -0.765 0.000 0.217 11 G C 1.200 176.056 174.900 -0.073 0.000 1.128 11 G CA 0.214 45.304 45.100 -0.015 0.000 0.784 11 G HN 0.535 nan 8.290 nan 0.000 0.542 12 E N 0.045 120.204 120.200 -0.069 0.000 2.076 12 E HA -0.072 3.819 4.350 -0.765 0.000 0.190 12 E C 2.553 179.092 176.600 -0.102 0.000 0.979 12 E CA 1.450 57.751 56.400 -0.166 0.000 0.807 12 E CB -0.016 29.445 29.700 -0.398 0.000 0.761 12 E HN 0.537 nan 8.360 nan 0.000 0.454 13 T N -2.069 112.472 114.554 -0.021 0.000 3.069 13 T HA 0.049 3.940 4.350 -0.765 0.000 0.252 13 T C 0.013 174.717 174.700 0.007 0.000 1.053 13 T CA -0.108 61.995 62.100 0.005 0.000 0.964 13 T CB 0.175 69.084 68.868 0.068 0.000 1.005 13 T HN -0.144 nan 8.240 nan 0.000 0.532 14 D N 1.364 121.766 120.400 0.003 0.000 2.697 14 D HA -0.129 4.052 4.640 -0.765 0.000 0.238 14 D C -0.206 176.098 176.300 0.006 0.000 1.152 14 D CA 1.004 55.003 54.000 -0.003 0.000 0.666 14 D CB -1.210 39.581 40.800 -0.016 0.000 1.037 14 D HN 0.746 nan 8.370 nan 0.000 0.423 15 Q N 0.039 119.849 119.800 0.018 0.000 2.337 15 Q HA 0.553 4.434 4.340 -0.765 0.000 0.266 15 Q C -0.474 175.524 176.000 -0.004 0.000 1.023 15 Q CA -0.933 54.879 55.803 0.015 0.000 0.829 15 Q CB 1.454 30.213 28.738 0.036 0.000 1.306 15 Q HN 0.232 nan 8.270 nan 0.000 0.449 16 M N 5.445 125.044 119.600 -0.001 0.000 2.194 16 M HA 0.233 4.254 4.480 -0.765 0.000 0.347 16 M C -1.115 175.174 176.300 -0.018 0.000 1.439 16 M CA 0.422 55.721 55.300 -0.002 0.000 1.131 16 M CB 0.331 32.944 32.600 0.021 0.000 1.733 16 M HN 0.964 nan 8.290 nan 0.000 0.467 17 L N 3.266 124.433 121.223 -0.093 0.000 2.127 17 L HA 0.232 4.113 4.340 -0.765 0.000 0.203 17 L C 1.129 178.021 176.870 0.037 0.000 1.080 17 L CA 0.538 55.294 54.840 -0.141 0.000 0.768 17 L CB -0.230 41.437 42.059 -0.654 0.000 0.924 17 L HN 0.755 nan 8.230 nan 0.000 0.444 18 R N -0.079 120.481 120.500 0.101 0.000 2.604 18 R HA 0.289 4.170 4.340 -0.765 0.000 0.261 18 R C -1.666 174.797 176.300 0.271 0.000 1.080 18 R CA -0.529 55.694 56.100 0.205 0.000 0.917 18 R CB 1.566 32.029 30.300 0.271 0.000 1.252 18 R HN -0.051 nan 8.270 nan 0.000 0.456 19 Q N 2.991 122.918 119.800 0.212 0.000 2.325 19 Q HA 0.298 4.179 4.340 -0.765 0.000 0.270 19 Q C -1.511 174.606 176.000 0.195 0.000 1.020 19 Q CA -0.784 55.151 55.803 0.220 0.000 0.785 19 Q CB 1.778 30.610 28.738 0.157 0.000 1.259 19 Q HN 0.510 nan 8.270 nan 0.000 0.452 20 D N 3.362 123.890 120.400 0.213 0.000 2.274 20 D HA 0.276 4.457 4.640 -0.765 0.000 0.239 20 D C -1.086 175.225 176.300 0.020 0.000 1.104 20 D CA -0.014 54.061 54.000 0.126 0.000 0.840 20 D CB 1.317 42.224 40.800 0.178 0.000 1.100 20 D HN 0.392 nan 8.370 nan 0.000 0.477 21 D N 2.175 122.595 120.400 0.033 0.000 2.193 21 D HA 0.400 4.581 4.640 -0.765 0.000 0.244 21 D C -0.010 176.246 176.300 -0.074 0.000 1.064 21 D CA -0.333 53.669 54.000 0.004 0.000 0.845 21 D CB 1.794 42.659 40.800 0.108 0.000 1.148 21 D HN 0.201 nan 8.370 nan 0.000 0.464 22 L N 1.503 122.640 121.223 -0.143 0.000 2.381 22 L HA 0.459 4.340 4.340 -0.765 0.000 0.268 22 L C -0.194 176.681 176.870 0.009 0.000 0.997 22 L CA -0.973 53.844 54.840 -0.039 0.000 0.818 22 L CB 2.338 44.378 42.059 -0.033 0.000 1.310 22 L HN 0.078 nan 8.230 nan 0.000 0.416 23 D N 1.557 121.925 120.400 -0.053 0.000 2.248 23 D HA 0.716 4.897 4.640 -0.765 0.000 0.246 23 D C -0.215 175.708 176.300 -0.629 0.000 1.027 23 D CA -0.111 53.732 54.000 -0.261 0.000 0.853 23 D CB 2.903 43.557 40.800 -0.243 0.000 1.243 23 D HN 0.741 nan 8.370 nan 0.000 0.462 24 G N 0.413 108.444 108.800 -1.282 0.000 2.559 24 G HA2 0.410 3.911 3.960 -0.765 0.000 0.291 24 G HA3 0.410 3.911 3.960 -0.765 0.000 0.291 24 G C -1.764 172.367 174.900 -1.281 0.000 1.424 24 G CA -0.701 43.340 45.100 -1.765 0.000 0.786 24 G HN 0.247 nan 8.290 nan 0.000 0.485 25 Y N 0.287 120.249 120.300 -0.564 0.000 2.307 25 Y HA 0.452 4.543 4.550 -0.765 0.000 0.324 25 Y C 1.493 177.327 175.900 -0.110 0.000 1.238 25 Y CA -0.267 57.682 58.100 -0.250 0.000 1.280 25 Y CB 0.924 39.312 38.460 -0.119 0.000 1.248 25 Y HN 0.355 nan 8.280 nan 0.000 0.508 26 T N 3.739 118.368 114.554 0.126 0.000 2.866 26 T HA -0.044 3.847 4.350 -0.765 0.000 0.293 26 T C 0.072 174.866 174.700 0.158 0.000 1.005 26 T CA 0.938 63.123 62.100 0.141 0.000 1.162 26 T CB -0.279 68.647 68.868 0.096 0.000 0.968 26 T HN 0.757 nan 8.240 nan 0.000 0.530 27 D N 0.038 120.545 120.400 0.179 0.000 2.876 27 D HA -0.139 4.042 4.640 -0.765 0.000 0.196 27 D C 0.387 176.790 176.300 0.172 0.000 1.014 27 D CA 1.218 55.303 54.000 0.142 0.000 1.012 27 D CB -0.825 40.028 40.800 0.089 0.000 1.080 27 D HN 0.853 nan 8.370 nan 0.000 0.438 28 E N 0.967 121.327 120.200 0.267 0.000 2.360 28 E HA 0.224 4.115 4.350 -0.765 0.000 0.269 28 E C -0.494 176.294 176.600 0.314 0.000 1.022 28 E CA 0.104 56.685 56.400 0.301 0.000 0.887 28 E CB 0.648 30.568 29.700 0.365 0.000 0.990 28 E HN -0.074 nan 8.360 nan 0.000 0.426 29 T N 5.431 120.100 114.554 0.192 0.000 2.834 29 T HA 0.155 4.046 4.350 -0.765 0.000 0.298 29 T C 0.494 175.274 174.700 0.134 0.000 0.966 29 T CA -0.165 62.000 62.100 0.108 0.000 1.141 29 T CB 0.008 68.916 68.868 0.067 0.000 0.905 29 T HN 0.385 nan 8.240 nan 0.000 0.535 30 I N 7.194 127.747 120.570 -0.028 0.000 2.671 30 I HA 0.088 3.799 4.170 -0.765 0.000 0.285 30 I C -1.447 174.750 176.117 0.134 0.000 1.148 30 I CA -1.409 59.830 61.300 -0.103 0.000 1.386 30 I CB 0.228 38.026 38.000 -0.336 0.000 1.406 30 I HN 0.375 nan 8.210 nan 0.000 0.540 31 P HA 0.142 nan 4.420 nan 0.000 0.238 31 P C -1.177 176.268 177.300 0.240 0.000 1.794 31 P CA 0.071 63.286 63.100 0.192 0.000 1.088 31 P CB -0.150 31.655 31.700 0.175 0.000 1.923 32 Y N 0.364 120.703 120.300 0.065 0.000 2.565 32 Y HA 0.479 4.570 4.550 -0.765 0.000 0.330 32 Y C -1.512 174.425 175.900 0.063 0.000 1.150 32 Y CA -0.616 57.489 58.100 0.008 0.000 1.055 32 Y CB 1.918 40.301 38.460 -0.129 0.000 1.337 32 Y HN 0.166 nan 8.280 nan 0.000 0.457 33 S N 1.429 116.805 115.700 -0.539 0.000 2.541 33 S HA 0.359 4.371 4.470 -0.765 0.000 0.280 33 S C 0.268 174.533 174.600 -0.559 0.000 1.112 33 S CA 0.025 58.046 58.200 -0.300 0.000 0.925 33 S CB 1.300 64.414 63.200 -0.142 0.000 1.067 33 S HN 0.946 nan 8.310 nan 0.000 0.479 34 T N 1.652 116.120 114.554 -0.143 0.000 3.160 34 T HA 0.179 4.070 4.350 -0.765 0.000 0.257 34 T C 1.836 176.591 174.700 0.093 0.000 1.147 34 T CA 0.683 62.813 62.100 0.049 0.000 1.064 34 T CB -0.341 68.630 68.868 0.173 0.000 0.949 34 T HN 0.741 nan 8.240 nan 0.000 0.526 35 A N 2.391 125.210 122.820 -0.002 0.000 1.883 35 A HA -0.135 3.726 4.320 -0.765 0.000 0.217 35 A C 2.250 179.851 177.584 0.028 0.000 1.186 35 A CA 1.785 53.839 52.037 0.029 0.000 0.624 35 A CB -0.653 18.344 19.000 -0.004 0.000 0.822 35 A HN 0.548 nan 8.150 nan 0.000 0.444 36 E N -0.248 119.928 120.200 -0.039 0.000 2.072 36 E HA 0.000 3.892 4.350 -0.765 0.000 0.191 36 E C 2.096 178.655 176.600 -0.069 0.000 0.985 36 E CA 1.098 57.460 56.400 -0.063 0.000 0.801 36 E CB -0.706 28.931 29.700 -0.106 0.000 0.750 36 E HN 0.541 nan 8.360 nan 0.000 0.452 37 G N 0.715 109.487 108.800 -0.046 0.000 2.408 37 G HA2 -0.216 3.286 3.960 -0.765 0.000 0.217 37 G HA3 -0.216 3.286 3.960 -0.765 0.000 0.217 37 G C 1.644 176.657 174.900 0.188 0.000 1.150 37 G CA 0.650 45.669 45.100 -0.135 0.000 0.776 37 G HN 0.168 nan 8.290 nan 0.000 0.542 38 I N 0.488 121.302 120.570 0.407 0.000 2.179 38 I HA -0.166 3.545 4.170 -0.765 0.000 0.242 38 I C 2.697 179.000 176.117 0.311 0.000 1.088 38 I CA 1.568 63.193 61.300 0.542 0.000 1.357 38 I CB -0.137 38.093 38.000 0.384 0.000 1.051 38 I HN 0.164 nan 8.210 nan 0.000 0.409 39 K N 1.177 121.659 120.400 0.137 0.000 2.057 39 K HA -0.250 3.611 4.320 -0.765 0.000 0.207 39 K C 2.346 178.929 176.600 -0.027 0.000 1.049 39 K CA 1.377 57.697 56.287 0.053 0.000 0.931 39 K CB -0.047 32.459 32.500 0.009 0.000 0.714 39 K HN 0.031 nan 8.250 nan 0.000 0.440 40 K N 0.448 120.761 120.400 -0.145 0.000 2.002 40 K HA -0.149 3.712 4.320 -0.765 0.000 0.209 40 K C 1.938 178.315 176.600 -0.373 0.000 1.048 40 K CA 1.624 57.712 56.287 -0.331 0.000 0.930 40 K CB -0.311 31.855 32.500 -0.557 0.000 0.714 40 K HN 0.131 nan 8.250 nan 0.000 0.438 41 F N 1.899 121.760 119.950 -0.148 0.000 2.259 41 F HA -0.002 4.065 4.527 -0.765 0.000 0.298 41 F C 2.313 178.110 175.800 -0.005 0.000 1.088 41 F CA 0.937 58.801 58.000 -0.227 0.000 1.358 41 F CB -0.275 38.194 39.000 -0.885 0.000 1.040 41 F HN 0.161 nan 8.300 nan 0.000 0.505 42 E N -0.072 120.248 120.200 0.199 0.000 2.153 42 E HA -0.141 3.751 4.350 -0.765 0.000 0.194 42 E C 2.552 179.202 176.600 0.083 0.000 0.988 42 E CA 0.912 57.431 56.400 0.199 0.000 0.811 42 E CB -0.550 29.275 29.700 0.209 0.000 0.746 42 E HN 0.475 nan 8.360 nan 0.000 0.466 43 G N 1.193 110.010 108.800 0.028 0.000 2.471 43 G HA2 -0.193 3.308 3.960 -0.765 0.000 0.219 43 G HA3 -0.193 3.308 3.960 -0.765 0.000 0.219 43 G C 0.926 175.816 174.900 -0.016 0.000 1.125 43 G CA 0.543 45.634 45.100 -0.016 0.000 0.775 43 G HN 0.112 nan 8.290 nan 0.000 0.548 44 D N -0.224 120.190 120.400 0.023 0.000 2.342 44 D HA 0.257 4.438 4.640 -0.765 0.000 0.221 44 D C 1.822 178.073 176.300 -0.082 0.000 1.101 44 D CA 0.685 54.694 54.000 0.015 0.000 0.837 44 D CB 0.270 41.142 40.800 0.121 0.000 0.938 44 D HN 0.354 nan 8.370 nan 0.000 0.508 45 G N 0.031 108.792 108.800 -0.065 0.000 2.179 45 G HA2 -0.269 3.232 3.960 -0.765 0.000 0.220 45 G HA3 -0.269 3.232 3.960 -0.765 0.000 0.220 45 G C 0.076 174.886 174.900 -0.149 0.000 0.990 45 G CA -0.470 44.549 45.100 -0.136 0.000 0.646 45 G HN 0.272 nan 8.290 nan 0.000 0.517 46 Y N 0.626 120.952 120.300 0.043 0.000 2.299 46 Y HA 0.581 4.672 4.550 -0.764 0.000 0.335 46 Y C 0.848 176.911 175.900 0.270 0.000 1.287 46 Y CA 0.170 58.353 58.100 0.139 0.000 1.424 46 Y CB 0.795 39.255 38.460 -0.000 0.000 1.326 46 Y HN 0.229 nan 8.280 nan 0.000 0.567 47 E N 1.404 121.951 120.200 0.578 0.000 2.246 47 E HA 0.348 4.239 4.350 -0.765 0.000 0.266 47 E C -1.746 175.162 176.600 0.512 0.000 0.880 47 E CA -1.102 55.579 56.400 0.468 0.000 0.762 47 E CB 1.129 31.043 29.700 0.356 0.000 1.180 47 E HN 0.547 nan 8.360 nan 0.000 0.416 48 L N 5.250 126.696 121.223 0.370 0.000 2.559 48 L HA 0.101 3.982 4.340 -0.765 0.000 0.274 48 L C -0.412 176.510 176.870 0.086 0.000 1.205 48 L CA 0.887 55.742 54.840 0.025 0.000 0.907 48 L CB 0.249 42.294 42.059 -0.024 0.000 1.153 48 L HN 0.810 nan 8.230 nan 0.000 0.490 49 F N 4.362 124.224 119.950 -0.146 0.000 2.514 49 F HA 0.357 4.425 4.527 -0.765 0.000 0.281 49 F C 0.486 176.233 175.800 -0.089 0.000 1.060 49 F CA 0.153 58.115 58.000 -0.063 0.000 1.397 49 F CB 0.320 39.309 39.000 -0.018 0.000 1.129 49 F HN 0.538 nan 8.300 nan 0.000 0.620 50 K N 0.838 121.153 120.400 -0.142 0.000 2.606 50 K HA 0.170 4.031 4.320 -0.765 0.000 0.259 50 K C -2.264 174.257 176.600 -0.131 0.000 1.001 50 K CA -0.534 55.644 56.287 -0.182 0.000 0.881 50 K CB 0.873 33.291 32.500 -0.136 0.000 1.288 50 K HN -0.006 nan 8.250 nan 0.000 0.452 51 D N 3.238 123.570 120.400 -0.113 0.000 2.440 51 D HA 0.172 4.353 4.640 -0.765 0.000 0.239 51 D C -0.046 176.253 176.300 -0.001 0.000 1.084 51 D CA -0.501 53.460 54.000 -0.065 0.000 0.843 51 D CB 1.110 41.878 40.800 -0.052 0.000 1.097 51 D HN 0.612 nan 8.370 nan 0.000 0.531 52 N N 3.689 122.421 118.700 0.054 0.000 2.235 52 N HA 0.037 4.318 4.740 -0.765 0.000 0.209 52 N C -0.389 175.223 175.510 0.169 0.000 1.122 52 N CA -0.551 52.554 53.050 0.092 0.000 0.845 52 N CB -0.432 38.114 38.487 0.098 0.000 1.004 52 N HN 0.227 nan 8.380 nan 0.000 0.499 53 F N 2.750 122.690 119.950 -0.017 0.000 2.471 53 F HA 0.474 4.542 4.527 -0.765 0.000 0.365 53 F C -2.343 173.345 175.800 -0.187 0.000 1.095 53 F CA -2.622 55.263 58.000 -0.192 0.000 1.174 53 F CB 0.523 39.417 39.000 -0.175 0.000 1.105 53 F HN -0.052 nan 8.300 nan 0.000 0.535 54 P HA 0.287 nan 4.420 nan 0.000 0.280 54 P C -1.114 175.750 177.300 -0.725 0.000 1.244 54 P CA -0.443 62.317 63.100 -0.568 0.000 0.784 54 P CB 1.022 32.474 31.700 -0.414 0.000 0.913 55 A N 2.899 125.492 122.820 -0.379 0.000 2.546 55 A HA 0.404 4.265 4.320 -0.765 0.000 0.243 55 A C 1.520 178.944 177.584 -0.267 0.000 1.063 55 A CA 0.851 52.728 52.037 -0.267 0.000 0.757 55 A CB -1.362 17.559 19.000 -0.132 0.000 0.991 55 A HN 0.904 nan 8.150 nan 0.000 0.503 56 G N 1.387 110.049 108.800 -0.229 0.000 2.176 56 G HA2 -0.228 3.273 3.960 -0.765 0.000 0.253 56 G HA3 -0.228 3.273 3.960 -0.765 0.000 0.253 56 G C 0.174 174.955 174.900 -0.198 0.000 0.979 56 G CA 0.548 45.553 45.100 -0.158 0.000 0.641 56 G HN 1.150 nan 8.290 nan 0.000 0.530 57 E N 1.071 121.054 120.200 -0.362 0.000 2.481 57 E HA 0.452 4.343 4.350 -0.765 0.000 0.263 57 E C 0.805 177.270 176.600 -0.225 0.000 0.992 57 E CA 0.639 56.826 56.400 -0.355 0.000 0.938 57 E CB 0.299 29.592 29.700 -0.679 0.000 0.933 57 E HN 0.507 nan 8.360 nan 0.000 0.453 58 K N 2.409 122.726 120.400 -0.139 0.000 2.258 58 K HA 0.369 4.230 4.320 -0.765 0.000 0.236 58 K C -0.685 175.862 176.600 -0.089 0.000 1.008 58 K CA -0.951 55.292 56.287 -0.075 0.000 0.869 58 K CB 0.825 33.345 32.500 0.034 0.000 1.171 58 K HN 0.338 nan 8.250 nan 0.000 0.447 59 F N 2.347 122.325 119.950 0.046 0.000 2.495 59 F HA -0.011 4.057 4.527 -0.765 0.000 0.365 59 F C 1.126 176.951 175.800 0.041 0.000 1.090 59 F CA -0.104 57.919 58.000 0.040 0.000 1.235 59 F CB 0.273 39.286 39.000 0.022 0.000 1.119 59 F HN 0.581 nan 8.300 nan 0.000 0.562 60 D N 0.900 121.428 120.400 0.214 0.000 2.425 60 D HA 0.035 4.216 4.640 -0.765 0.000 0.274 60 D C 0.204 176.576 176.300 0.120 0.000 1.242 60 D CA -0.378 53.703 54.000 0.134 0.000 1.060 60 D CB 0.257 41.115 40.800 0.097 0.000 1.112 60 D HN 0.359 nan 8.370 nan 0.000 0.561 61 N N -1.429 117.321 118.700 0.083 0.000 2.275 61 N HA 0.080 4.362 4.740 -0.765 0.000 0.236 61 N C -1.530 174.012 175.510 0.053 0.000 1.154 61 N CA -0.373 52.716 53.050 0.066 0.000 0.866 61 N CB 0.043 38.562 38.487 0.053 0.000 1.093 61 N HN 0.354 nan 8.380 nan 0.000 0.515 62 D N -0.125 120.309 120.400 0.057 0.000 2.453 62 D HA 0.186 4.367 4.640 -0.765 0.000 0.238 62 D C -0.221 176.106 176.300 0.046 0.000 1.088 62 D CA -0.433 53.596 54.000 0.048 0.000 0.854 62 D CB 0.989 41.818 40.800 0.048 0.000 1.076 62 D HN 0.067 nan 8.370 nan 0.000 0.533 63 D N 1.260 121.683 120.400 0.037 0.000 2.348 63 D HA -0.088 4.093 4.640 -0.765 0.000 0.216 63 D C 1.675 177.997 176.300 0.037 0.000 0.970 63 D CA 0.540 54.559 54.000 0.032 0.000 0.889 63 D CB 0.055 40.869 40.800 0.023 0.000 0.912 63 D HN 0.407 nan 8.370 nan 0.000 0.524 64 T N -1.426 113.152 114.554 0.040 0.000 3.043 64 T HA 0.030 3.921 4.350 -0.765 0.000 0.263 64 T C 0.251 174.985 174.700 0.058 0.000 1.094 64 T CA 0.324 62.450 62.100 0.042 0.000 1.127 64 T CB -0.145 68.745 68.868 0.036 0.000 0.905 64 T HN 0.052 nan 8.240 nan 0.000 0.490 65 N N 0.892 119.632 118.700 0.067 0.000 2.262 65 N HA 0.474 4.755 4.740 -0.765 0.000 0.295 65 N C -1.839 173.729 175.510 0.096 0.000 1.161 65 N CA -0.948 52.160 53.050 0.096 0.000 0.767 65 N CB 1.782 40.324 38.487 0.091 0.000 1.499 65 N HN 0.067 nan 8.380 nan 0.000 0.476 66 D N 0.666 121.146 120.400 0.134 0.000 2.385 66 D HA 0.245 4.426 4.640 -0.765 0.000 0.254 66 D C -0.459 175.830 176.300 -0.019 0.000 1.053 66 D CA -0.234 53.777 54.000 0.017 0.000 0.992 66 D CB 0.919 41.700 40.800 -0.031 0.000 1.145 66 D HN 0.332 nan 8.370 nan 0.000 0.523 67 Q N 0.167 119.867 119.800 -0.167 0.000 2.257 67 Q HA 0.489 4.370 4.340 -0.765 0.000 0.255 67 Q C -0.940 174.803 176.000 -0.429 0.000 0.920 67 Q CA -0.399 55.290 55.803 -0.190 0.000 0.927 67 Q CB 1.285 29.994 28.738 -0.048 0.000 1.229 67 Q HN 0.277 nan 8.270 nan 0.000 0.433 68 F N 1.725 121.434 119.950 -0.403 0.000 2.495 68 F HA 0.528 4.596 4.527 -0.765 0.000 0.327 68 F C -0.720 174.669 175.800 -0.684 0.000 1.103 68 F CA -0.735 57.077 58.000 -0.314 0.000 0.949 68 F CB 1.202 40.124 39.000 -0.130 0.000 1.142 68 F HN 0.433 nan 8.300 nan 0.000 0.457 69 Y N -0.442 119.975 120.300 0.194 0.000 2.581 69 Y HA 0.643 4.734 4.550 -0.765 0.000 0.345 69 Y C -0.075 175.858 175.900 0.055 0.000 1.036 69 Y CA -1.244 56.936 58.100 0.133 0.000 1.042 69 Y CB 2.429 41.011 38.460 0.204 0.000 1.289 69 Y HN 0.554 nan 8.280 nan 0.000 0.471 70 T N -1.410 113.243 114.554 0.165 0.000 2.893 70 T HA 0.782 4.673 4.350 -0.765 0.000 0.291 70 T C -1.526 173.134 174.700 -0.067 0.000 1.028 70 T CA -0.840 61.270 62.100 0.017 0.000 0.995 70 T CB 1.453 70.333 68.868 0.021 0.000 1.051 70 T HN 0.368 nan 8.240 nan 0.000 0.470 71 V N 3.944 123.735 119.914 -0.205 0.000 2.380 71 V HA 0.416 4.077 4.120 -0.765 0.000 0.286 71 V C -0.639 175.299 176.094 -0.260 0.000 1.015 71 V CA -0.872 61.251 62.300 -0.294 0.000 0.834 71 V CB 0.952 32.495 31.823 -0.467 0.000 1.009 71 V HN 0.819 nan 8.190 nan 0.000 0.428 72 I N 5.086 125.504 120.570 -0.254 0.000 2.359 72 I HA 0.561 4.272 4.170 -0.765 0.000 0.294 72 I C -0.349 175.660 176.117 -0.179 0.000 0.987 72 I CA -0.261 60.995 61.300 -0.073 0.000 1.225 72 I CB 1.292 39.346 38.000 0.090 0.000 1.366 72 I HN 0.375 nan 8.210 nan 0.000 0.466 73 F N 4.489 124.492 119.950 0.089 0.000 2.579 73 F HA 0.548 4.616 4.527 -0.765 0.000 0.324 73 F C 0.527 176.455 175.800 0.213 0.000 1.058 73 F CA -0.811 57.299 58.000 0.183 0.000 0.944 73 F CB 1.942 41.011 39.000 0.114 0.000 1.245 73 F HN 0.261 nan 8.300 nan 0.000 0.477 74 K N -0.384 120.298 120.400 0.470 0.000 2.303 74 K HA 0.445 4.306 4.320 -0.765 0.000 0.233 74 K C -1.167 175.739 176.600 0.511 0.000 1.046 74 K CA -1.028 55.457 56.287 0.330 0.000 0.895 74 K CB 1.361 33.933 32.500 0.120 0.000 1.220 74 K HN 0.652 nan 8.250 nan 0.000 0.470 75 H N 0.766 119.907 119.070 0.119 0.000 2.562 75 H HA 0.045 4.142 4.556 -0.765 0.000 0.314 75 H C -0.245 175.105 175.328 0.037 0.000 1.079 75 H CA -0.482 55.566 56.048 -0.001 0.000 1.349 75 H CB 0.801 30.513 29.762 -0.083 0.000 1.432 75 H HN 0.399 nan 8.280 nan 0.000 0.479 76 H N 4.394 123.503 119.070 0.066 0.000 2.764 76 H HA 0.163 4.261 4.556 -0.765 0.000 0.341 76 H C -0.306 175.020 175.328 -0.003 0.000 1.072 76 H CA 0.200 56.272 56.048 0.041 0.000 1.444 76 H CB 0.587 30.364 29.762 0.025 0.000 1.458 76 H HN 0.684 nan 8.280 nan 0.000 0.572 77 R N 2.386 122.546 120.500 -0.567 0.000 2.888 77 R HA 0.335 4.216 4.340 -0.765 0.000 0.266 77 R C -0.708 175.290 176.300 -0.503 0.000 1.020 77 R CA -0.916 54.947 56.100 -0.394 0.000 0.963 77 R CB 2.173 32.330 30.300 -0.237 0.000 1.197 77 R HN 0.785 nan 8.270 nan 0.000 0.481 78 E N 0.542 120.573 120.200 -0.281 0.000 2.412 78 E HA 0.306 4.197 4.350 -0.765 0.000 0.279 78 E C -1.295 175.200 176.600 -0.175 0.000 0.984 78 E CA -1.094 55.191 56.400 -0.192 0.000 0.788 78 E CB 1.159 30.811 29.700 -0.079 0.000 1.277 78 E HN 0.280 nan 8.360 nan 0.000 0.455 79 N N 0.713 119.340 118.700 -0.122 0.000 2.530 79 N HA 0.340 4.621 4.740 -0.765 0.000 0.273 79 N C -0.287 175.157 175.510 -0.111 0.000 1.173 79 N CA -0.131 52.851 53.050 -0.113 0.000 0.967 79 N CB 1.614 40.065 38.487 -0.061 0.000 1.109 79 N HN 0.482 nan 8.380 nan 0.000 0.453 80 V N -1.816 118.017 119.914 -0.135 0.000 3.040 80 V HA 0.600 4.261 4.120 -0.765 0.000 0.312 80 V C -0.314 175.812 176.094 0.053 0.000 1.115 80 V CA -1.194 61.054 62.300 -0.087 0.000 0.998 80 V CB 1.960 33.590 31.823 -0.322 0.000 1.042 80 V HN 0.626 nan 8.190 nan 0.000 0.433 81 D N 1.501 121.991 120.400 0.150 0.000 2.466 81 D HA 0.517 4.698 4.640 -0.765 0.000 0.262 81 D C -2.202 174.288 176.300 0.317 0.000 1.177 81 D CA -2.299 51.816 54.000 0.191 0.000 1.035 81 D CB 0.769 41.651 40.800 0.137 0.000 1.105 81 D HN 0.312 nan 8.370 nan 0.000 0.551 82 P HA 0.014 nan 4.420 nan 0.000 0.228 82 P C 0.100 177.503 177.300 0.171 0.000 1.151 82 P CA 0.959 64.180 63.100 0.202 0.000 0.770 82 P CB -0.050 31.710 31.700 0.100 0.000 0.786 83 N N -2.486 116.332 118.700 0.197 0.000 2.353 83 N HA -0.052 4.229 4.740 -0.765 0.000 0.185 83 N C 0.682 176.316 175.510 0.207 0.000 1.098 83 N CA -0.141 52.998 53.050 0.150 0.000 0.872 83 N CB -0.181 38.362 38.487 0.094 0.000 0.970 83 N HN 0.213 nan 8.380 nan 0.000 0.467 84 H N 1.405 120.627 119.070 0.254 0.000 2.815 84 H HA 0.068 4.164 4.556 -0.767 0.000 0.350 84 H C 0.196 175.704 175.328 0.301 0.000 1.080 84 H CA 0.131 56.316 56.048 0.228 0.000 1.433 84 H CB 0.797 30.659 29.762 0.167 0.000 1.432 84 H HN 0.123 nan 8.280 nan 0.000 0.592 85 S N 2.710 118.496 115.700 0.143 0.000 2.632 85 S HA 0.298 4.309 4.470 -0.765 0.000 0.267 85 S C 0.195 175.024 174.600 0.382 0.000 1.276 85 S CA -0.838 57.508 58.200 0.244 0.000 0.998 85 S CB 1.677 64.918 63.200 0.068 0.000 0.953 85 S HN 0.525 nan 8.310 nan 0.000 0.547 86 S N -0.612 115.266 115.700 0.296 0.000 2.538 86 S HA 0.620 4.631 4.470 -0.765 0.000 0.288 86 S C 0.810 175.490 174.600 0.135 0.000 1.108 86 S CA -0.284 58.041 58.200 0.207 0.000 0.971 86 S CB 1.179 64.540 63.200 0.268 0.000 1.041 86 S HN 1.105 nan 8.310 nan 0.000 0.483 87 A N 2.769 125.636 122.820 0.079 0.000 2.024 87 A HA -0.096 3.765 4.320 -0.765 0.000 0.220 87 A C 1.434 179.054 177.584 0.060 0.000 1.164 87 A CA 2.073 54.144 52.037 0.056 0.000 0.643 87 A CB -0.652 18.364 19.000 0.028 0.000 0.806 87 A HN 0.919 nan 8.150 nan 0.000 0.451 88 D N -2.290 118.152 120.400 0.070 0.000 2.349 88 D HA 0.265 4.446 4.640 -0.765 0.000 0.224 88 D C 1.198 177.552 176.300 0.090 0.000 1.029 88 D CA 0.939 54.982 54.000 0.071 0.000 0.879 88 D CB -0.583 40.257 40.800 0.066 0.000 0.906 88 D HN 0.763 nan 8.370 nan 0.000 0.528 89 G N 0.274 109.140 108.800 0.110 0.000 2.199 89 G HA2 -0.297 3.204 3.960 -0.765 0.000 0.254 89 G HA3 -0.297 3.204 3.960 -0.765 0.000 0.254 89 G C 0.582 175.563 174.900 0.135 0.000 0.982 89 G CA 0.531 45.695 45.100 0.107 0.000 0.632 89 G HN 0.791 nan 8.290 nan 0.000 0.529 90 T N -0.895 113.775 114.554 0.194 0.000 2.856 90 T HA 0.559 4.450 4.350 -0.765 0.000 0.306 90 T C 0.118 174.955 174.700 0.228 0.000 1.062 90 T CA 0.441 62.673 62.100 0.221 0.000 1.083 90 T CB 1.719 70.795 68.868 0.347 0.000 0.984 90 T HN 0.509 nan 8.240 nan 0.000 0.542 91 K N 0.329 120.668 120.400 -0.102 0.000 2.385 91 K HA 0.546 4.407 4.320 -0.765 0.000 0.248 91 K C 1.158 177.104 176.600 -1.089 0.000 0.955 91 K CA -0.990 55.117 56.287 -0.300 0.000 0.816 91 K CB 1.904 34.332 32.500 -0.119 0.000 1.250 91 K HN 0.738 nan 8.250 nan 0.000 0.434 92 G N 0.540 108.609 108.800 -1.217 0.000 2.920 92 G HA2 -0.043 3.458 3.960 -0.765 0.000 0.208 92 G HA3 -0.043 3.458 3.960 -0.765 0.000 0.208 92 G C 0.278 174.967 174.900 -0.353 0.000 1.159 92 G CA 0.520 44.834 45.100 -1.311 0.000 0.784 92 G HN 0.604 nan 8.290 nan 0.000 0.535 93 T N -2.935 111.549 114.554 -0.116 0.000 2.901 93 T HA 0.693 4.584 4.350 -0.765 0.000 0.293 93 T C -1.081 173.717 174.700 0.163 0.000 1.084 93 T CA -0.996 61.185 62.100 0.137 0.000 1.008 93 T CB 3.107 72.001 68.868 0.043 0.000 1.170 93 T HN 0.079 nan 8.240 nan 0.000 0.509 94 K N 0.553 120.992 120.400 0.066 0.000 2.501 94 K HA 0.587 4.448 4.320 -0.765 0.000 0.252 94 K C -1.567 175.016 176.600 -0.029 0.000 0.934 94 K CA -0.503 55.752 56.287 -0.052 0.000 0.797 94 K CB 2.287 34.579 32.500 -0.348 0.000 1.270 94 K HN 0.757 nan 8.250 nan 0.000 0.431 95 T N 4.493 119.039 114.554 -0.013 0.000 2.812 95 T HA 0.451 4.342 4.350 -0.765 0.000 0.282 95 T C -0.697 174.017 174.700 0.024 0.000 0.990 95 T CA -0.652 61.445 62.100 -0.005 0.000 0.960 95 T CB 0.594 69.456 68.868 -0.010 0.000 0.948 95 T HN 0.377 nan 8.240 nan 0.000 0.438 96 L N 2.517 123.778 121.223 0.064 0.000 2.334 96 L HA 0.643 4.525 4.340 -0.765 0.000 0.273 96 L C 0.116 177.104 176.870 0.198 0.000 1.013 96 L CA -0.904 54.010 54.840 0.123 0.000 0.816 96 L CB 2.034 44.209 42.059 0.194 0.000 1.278 96 L HN 0.553 nan 8.230 nan 0.000 0.431 97 T N 0.854 115.483 114.554 0.127 0.000 2.807 97 T HA 0.235 4.126 4.350 -0.765 0.000 0.279 97 T C -0.489 174.137 174.700 -0.123 0.000 0.993 97 T CA -0.532 61.603 62.100 0.058 0.000 0.970 97 T CB 1.816 70.683 68.868 -0.002 0.000 0.950 97 T HN 0.551 nan 8.240 nan 0.000 0.441 98 E N 2.329 122.272 120.200 -0.428 0.000 2.227 98 E HA 0.404 4.295 4.350 -0.765 0.000 0.282 98 E C -0.967 175.407 176.600 -0.376 0.000 1.015 98 E CA -0.458 55.553 56.400 -0.649 0.000 0.823 98 E CB 0.714 29.629 29.700 -1.309 0.000 1.081 98 E HN 0.457 nan 8.360 nan 0.000 0.396 99 T N 3.465 117.816 114.554 -0.340 0.000 2.824 99 T HA 0.374 4.265 4.350 -0.765 0.000 0.282 99 T C -0.979 173.450 174.700 -0.452 0.000 0.993 99 T CA -0.594 61.298 62.100 -0.347 0.000 0.967 99 T CB 1.429 70.085 68.868 -0.352 0.000 0.960 99 T HN 0.278 nan 8.240 nan 0.000 0.441 100 V N 4.949 124.593 119.914 -0.451 0.000 2.407 100 V HA 0.359 4.020 4.120 -0.765 0.000 0.291 100 V C -0.308 175.358 176.094 -0.712 0.000 1.018 100 V CA -0.981 60.998 62.300 -0.534 0.000 0.842 100 V CB 1.003 32.573 31.823 -0.423 0.000 0.996 100 V HN 0.841 nan 8.190 nan 0.000 0.426 101 H N 3.739 122.523 119.070 -0.476 0.000 2.511 101 H HA 0.483 4.583 4.556 -0.761 0.000 0.346 101 H C -1.252 173.668 175.328 -0.679 0.000 1.128 101 H CA -0.176 55.611 56.048 -0.435 0.000 1.342 101 H CB 1.243 30.878 29.762 -0.211 0.000 1.470 101 H HN 0.530 nan 8.280 nan 0.000 0.546 102 Y N 1.063 121.434 120.300 0.118 0.000 2.328 102 Y HA 0.374 4.465 4.550 -0.766 0.000 0.336 102 Y C 0.373 176.272 175.900 -0.001 0.000 0.960 102 Y CA -0.583 57.580 58.100 0.106 0.000 1.134 102 Y CB 1.376 39.918 38.460 0.136 0.000 1.166 102 Y HN 0.325 nan 8.280 nan 0.000 0.464 103 K N 1.961 122.424 120.400 0.105 0.000 2.512 103 K HA 0.482 4.343 4.320 -0.765 0.000 0.263 103 K C -1.520 175.001 176.600 -0.131 0.000 0.966 103 K CA -1.153 55.095 56.287 -0.064 0.000 0.851 103 K CB 2.284 34.779 32.500 -0.009 0.000 1.395 103 K HN 0.366 nan 8.250 nan 0.000 0.440 104 Y N 0.099 120.445 120.300 0.076 0.000 2.295 104 Y HA 0.172 4.264 4.550 -0.763 0.000 0.331 104 Y C 1.542 177.486 175.900 0.073 0.000 1.311 104 Y CA 0.009 58.150 58.100 0.069 0.000 1.430 104 Y CB 0.576 39.035 38.460 -0.003 0.000 1.339 104 Y HN 0.835 nan 8.280 nan 0.000 0.552 105 A N 0.931 123.919 122.820 0.279 0.000 2.070 105 A HA -0.198 3.664 4.320 -0.765 0.000 0.220 105 A C 1.586 179.240 177.584 0.117 0.000 1.159 105 A CA 1.636 53.769 52.037 0.160 0.000 0.656 105 A CB -0.909 18.177 19.000 0.144 0.000 0.800 105 A HN 0.797 nan 8.150 nan 0.000 0.453 106 N N -1.050 117.730 118.700 0.132 0.000 2.383 106 N HA 0.222 4.503 4.740 -0.765 0.000 0.192 106 N C 0.981 176.533 175.510 0.070 0.000 1.141 106 N CA 1.066 54.166 53.050 0.084 0.000 0.851 106 N CB -0.321 38.206 38.487 0.067 0.000 0.976 106 N HN 0.707 nan 8.380 nan 0.000 0.465 107 G N -0.405 108.444 108.800 0.080 0.000 2.176 107 G HA2 -0.306 3.195 3.960 -0.765 0.000 0.253 107 G HA3 -0.306 3.195 3.960 -0.765 0.000 0.253 107 G C 0.215 175.137 174.900 0.036 0.000 0.979 107 G CA 0.579 45.701 45.100 0.038 0.000 0.641 107 G HN 0.805 nan 8.290 nan 0.000 0.530 108 T N -1.391 113.217 114.554 0.089 0.000 2.868 108 T HA 0.522 4.413 4.350 -0.765 0.000 0.292 108 T C 0.325 175.078 174.700 0.089 0.000 1.028 108 T CA 0.215 62.373 62.100 0.097 0.000 1.059 108 T CB 2.073 71.020 68.868 0.133 0.000 0.991 108 T HN 0.454 nan 8.240 nan 0.000 0.531 109 K N 0.650 121.076 120.400 0.044 0.000 2.322 109 K HA 0.466 4.327 4.320 -0.765 0.000 0.283 109 K C 0.786 177.329 176.600 -0.094 0.000 1.042 109 K CA -0.398 55.877 56.287 -0.021 0.000 0.958 109 K CB 0.517 33.012 32.500 -0.008 0.000 0.984 109 K HN 0.785 nan 8.250 nan 0.000 0.473 110 A N 3.365 126.002 122.820 -0.306 0.000 2.140 110 A HA 0.379 4.240 4.320 -0.765 0.000 0.209 110 A C 0.151 177.528 177.584 -0.345 0.000 1.181 110 A CA 0.785 52.446 52.037 -0.627 0.000 0.824 110 A CB 0.275 18.560 19.000 -1.191 0.000 0.879 110 A HN 0.739 nan 8.150 nan 0.000 0.480 111 A N -0.764 121.982 122.820 -0.122 0.000 2.601 111 A HA 0.564 4.425 4.320 -0.765 0.000 0.291 111 A C -1.469 176.174 177.584 0.099 0.000 1.075 111 A CA -0.746 51.247 52.037 -0.073 0.000 0.671 111 A CB 0.372 19.229 19.000 -0.239 0.000 1.277 111 A HN 0.005 nan 8.150 nan 0.000 0.417 112 E N 1.504 121.743 120.200 0.065 0.000 2.442 112 E HA 0.137 4.029 4.350 -0.765 0.000 0.262 112 E C -0.552 176.201 176.600 0.255 0.000 1.004 112 E CA 0.154 56.621 56.400 0.113 0.000 0.928 112 E CB 0.293 30.023 29.700 0.051 0.000 0.937 112 E HN 0.498 nan 8.360 nan 0.000 0.446 113 D N 2.039 122.555 120.400 0.193 0.000 2.419 113 D HA -0.014 4.167 4.640 -0.765 0.000 0.236 113 D C 0.158 176.562 176.300 0.173 0.000 1.165 113 D CA 0.601 54.693 54.000 0.153 0.000 0.882 113 D CB 0.512 41.341 40.800 0.048 0.000 1.201 113 D HN 0.201 nan 8.370 nan 0.000 0.443 114 Q N -0.074 119.828 119.800 0.170 0.000 2.345 114 Q HA 0.607 4.489 4.340 -0.765 0.000 0.268 114 Q C -0.286 175.700 176.000 -0.023 0.000 1.054 114 Q CA -0.828 55.038 55.803 0.105 0.000 0.835 114 Q CB 2.158 31.006 28.738 0.184 0.000 1.339 114 Q HN 0.557 nan 8.270 nan 0.000 0.447 115 T N -2.232 112.305 114.554 -0.028 0.000 2.883 115 T HA 0.927 4.818 4.350 -0.765 0.000 0.296 115 T C -1.051 173.623 174.700 -0.042 0.000 1.117 115 T CA -0.816 61.239 62.100 -0.074 0.000 1.006 115 T CB 1.968 70.799 68.868 -0.062 0.000 1.191 115 T HN 0.707 nan 8.240 nan 0.000 0.508 116 A N 0.741 123.528 122.820 -0.055 0.000 2.609 116 A HA 0.790 4.651 4.320 -0.765 0.000 0.291 116 A C -1.410 176.280 177.584 0.177 0.000 1.096 116 A CA -0.975 51.098 52.037 0.059 0.000 0.684 116 A CB 1.726 20.790 19.000 0.107 0.000 1.282 116 A HN 0.859 nan 8.150 nan 0.000 0.412 117 Q N -0.526 119.412 119.800 0.231 0.000 2.433 117 Q HA 0.705 4.586 4.340 -0.765 0.000 0.279 117 Q C -0.905 175.117 176.000 0.037 0.000 1.105 117 Q CA -1.044 54.887 55.803 0.213 0.000 0.815 117 Q CB 2.771 31.550 28.738 0.070 0.000 1.403 117 Q HN 1.143 nan 8.270 nan 0.000 0.435 118 V N -2.357 117.477 119.914 -0.133 0.000 3.102 118 V HA 0.843 4.504 4.120 -0.765 0.000 0.312 118 V C -0.829 175.067 176.094 -0.329 0.000 1.135 118 V CA -0.575 61.484 62.300 -0.401 0.000 1.022 118 V CB 2.243 33.591 31.823 -0.792 0.000 1.056 118 V HN 0.748 nan 8.190 nan 0.000 0.436 119 T N 2.723 117.017 114.554 -0.434 0.000 2.881 119 T HA 0.727 4.618 4.350 -0.765 0.000 0.290 119 T C -1.104 173.308 174.700 -0.480 0.000 1.000 119 T CA 0.018 61.930 62.100 -0.314 0.000 0.978 119 T CB 1.103 69.878 68.868 -0.156 0.000 0.997 119 T HN 0.535 nan 8.240 nan 0.000 0.443 120 F N 2.005 121.832 119.950 -0.204 0.000 2.470 120 F HA 0.693 5.102 4.527 -0.197 0.000 0.329 120 F C 1.146 176.990 175.800 0.073 0.000 1.072 120 F CA -0.640 57.262 58.000 -0.163 0.000 0.989 120 F CB 1.880 40.553 39.000 -0.544 0.000 1.193 120 F HN 0.535 nan 8.300 nan 0.000 0.481 121 T N 0.057 114.870 114.554 0.432 0.000 2.906 121 T HA 0.848 4.739 4.350 -0.765 0.000 0.295 121 T C -1.003 173.929 174.700 0.387 0.000 1.075 121 T CA -1.118 61.200 62.100 0.363 0.000 1.005 121 T CB 2.320 71.289 68.868 0.168 0.000 1.136 121 T HN 0.822 nan 8.240 nan 0.000 0.498 122 R N 1.156 121.730 120.500 0.123 0.000 2.626 122 R HA 0.619 4.500 4.340 -0.765 0.000 0.274 122 R C -1.395 174.986 176.300 0.136 0.000 1.031 122 R CA -0.943 55.158 56.100 0.001 0.000 0.898 122 R CB 0.940 30.983 30.300 -0.428 0.000 1.222 122 R HN 0.496 nan 8.270 nan 0.000 0.455 123 N N -0.355 118.451 118.700 0.176 0.000 2.413 123 N HA 0.680 4.961 4.740 -0.765 0.000 0.266 123 N C -0.325 175.355 175.510 0.282 0.000 1.238 123 N CA 0.100 53.294 53.050 0.239 0.000 0.972 123 N CB 1.407 39.962 38.487 0.113 0.000 1.210 123 N HN 0.818 nan 8.380 nan 0.000 0.547 124 G N -1.768 107.073 108.800 0.068 0.000 2.687 124 G HA2 0.547 4.048 3.960 -0.765 0.000 0.291 124 G HA3 0.547 4.048 3.960 -0.765 0.000 0.291 124 G C -1.809 172.910 174.900 -0.301 0.000 1.420 124 G CA -0.395 44.563 45.100 -0.236 0.000 0.796 124 G HN 0.332 nan 8.290 nan 0.000 0.485 125 V N 0.773 120.468 119.914 -0.365 0.000 2.407 125 V HA 0.436 4.097 4.120 -0.765 0.000 0.291 125 V C -0.482 175.390 176.094 -0.369 0.000 1.018 125 V CA -0.643 61.476 62.300 -0.302 0.000 0.842 125 V CB 1.244 32.941 31.823 -0.210 0.000 0.996 125 V HN 0.716 nan 8.190 nan 0.000 0.426 126 L N 4.565 125.565 121.223 -0.373 0.000 2.331 126 L HA 0.498 4.379 4.340 -0.765 0.000 0.278 126 L C 0.056 176.787 176.870 -0.232 0.000 1.106 126 L CA 0.449 55.074 54.840 -0.358 0.000 0.824 126 L CB 1.022 42.824 42.059 -0.428 0.000 1.142 126 L HN 0.670 nan 8.230 nan 0.000 0.443 127 D N 3.389 123.679 120.400 -0.182 0.000 2.359 127 D HA 0.076 4.257 4.640 -0.765 0.000 0.230 127 D C 0.184 176.418 176.300 -0.111 0.000 1.118 127 D CA -0.123 53.813 54.000 -0.107 0.000 0.844 127 D CB 0.974 41.749 40.800 -0.043 0.000 1.059 127 D HN 0.591 nan 8.370 nan 0.000 0.493 128 D N 2.782 123.130 120.400 -0.087 0.000 2.310 128 D HA -0.083 4.098 4.640 -0.765 0.000 0.212 128 D C 1.873 178.066 176.300 -0.178 0.000 0.965 128 D CA 0.542 54.499 54.000 -0.072 0.000 0.879 128 D CB 0.782 41.613 40.800 0.052 0.000 0.921 128 D HN 0.276 nan 8.370 nan 0.000 0.510 129 V N 0.862 120.574 119.914 -0.337 0.000 2.346 129 V HA -0.148 3.513 4.120 -0.765 0.000 0.244 129 V C 2.643 178.553 176.094 -0.308 0.000 1.037 129 V CA 2.067 64.043 62.300 -0.539 0.000 1.029 129 V CB -0.453 30.651 31.823 -1.199 0.000 0.663 129 V HN 0.319 nan 8.190 nan 0.000 0.454 130 T N -2.880 111.545 114.554 -0.215 0.000 3.057 130 T HA 0.240 4.131 4.350 -0.765 0.000 0.254 130 T C 1.663 176.324 174.700 -0.065 0.000 1.094 130 T CA 0.975 63.013 62.100 -0.103 0.000 1.088 130 T CB 0.507 69.349 68.868 -0.044 0.000 0.934 130 T HN 0.936 nan 8.240 nan 0.000 0.497 131 G N 1.597 110.353 108.800 -0.073 0.000 2.175 131 G HA2 -0.236 3.265 3.960 -0.765 0.000 0.265 131 G HA3 -0.236 3.265 3.960 -0.765 0.000 0.265 131 G C 0.059 174.936 174.900 -0.038 0.000 0.979 131 G CA 0.371 45.450 45.100 -0.036 0.000 0.663 131 G HN 0.684 nan 8.290 nan 0.000 0.533 132 I N 0.807 121.337 120.570 -0.068 0.000 2.395 132 I HA 0.369 4.080 4.170 -0.765 0.000 0.289 132 I C 0.645 176.641 176.117 -0.202 0.000 1.023 132 I CA -0.881 60.367 61.300 -0.086 0.000 1.350 132 I CB 1.622 39.588 38.000 -0.056 0.000 1.409 132 I HN -0.137 nan 8.210 nan 0.000 0.507 133 V N 6.006 125.727 119.914 -0.321 0.000 2.407 133 V HA 0.351 4.012 4.120 -0.765 0.000 0.278 133 V C 0.590 176.271 176.094 -0.688 0.000 1.037 133 V CA -0.643 61.252 62.300 -0.676 0.000 0.900 133 V CB 1.376 32.423 31.823 -1.294 0.000 0.983 133 V HN 0.847 nan 8.190 nan 0.000 0.459 134 A N 5.896 128.405 122.820 -0.519 0.000 2.415 134 A HA 0.419 4.280 4.320 -0.765 0.000 0.309 134 A C -0.532 176.836 177.584 -0.359 0.000 1.356 134 A CA -0.430 51.406 52.037 -0.335 0.000 0.998 134 A CB -0.280 18.595 19.000 -0.208 0.000 1.145 134 A HN 0.833 nan 8.150 nan 0.000 0.545 135 W N 2.164 123.389 121.300 -0.125 0.000 2.238 135 W HA 0.458 4.667 4.660 -0.751 0.000 0.321 135 W C 1.062 177.457 176.519 -0.207 0.000 1.293 135 W CA 0.372 57.610 57.345 -0.179 0.000 1.204 135 W CB 1.039 30.355 29.460 -0.239 0.000 1.167 135 W HN 0.849 nan 8.180 nan 0.000 0.553 136 G N 1.906 110.747 108.800 0.067 0.000 2.510 136 G HA2 0.304 3.805 3.960 -0.765 0.000 0.280 136 G HA3 0.304 3.805 3.960 -0.765 0.000 0.280 136 G C -0.455 174.357 174.900 -0.146 0.000 1.386 136 G CA -1.020 44.057 45.100 -0.037 0.000 1.047 136 G HN 0.520 nan 8.290 nan 0.000 0.527 137 K N -1.056 119.279 120.400 -0.109 0.000 2.469 137 K HA 0.009 3.870 4.320 -0.765 0.000 0.274 137 K C -0.871 175.644 176.600 -0.142 0.000 0.983 137 K CA -0.333 55.880 56.287 -0.125 0.000 0.974 137 K CB 0.560 33.054 32.500 -0.010 0.000 0.913 137 K HN 0.453 nan 8.250 nan 0.000 0.493 138 W N 2.243 123.553 121.300 0.017 0.000 2.257 138 W HA -0.014 4.209 4.660 -0.729 0.000 0.337 138 W C 1.165 177.722 176.519 0.064 0.000 1.321 138 W CA -0.417 56.946 57.345 0.030 0.000 1.267 138 W CB 0.032 29.471 29.460 -0.034 0.000 1.187 138 W HN 0.657 nan 8.180 nan 0.000 0.565 139 N N 1.640 120.541 118.700 0.336 0.000 2.354 139 N HA -0.075 4.206 4.740 -0.765 0.000 0.179 139 N C -0.442 175.186 175.510 0.198 0.000 1.021 139 N CA 0.910 54.084 53.050 0.207 0.000 0.887 139 N CB 0.088 38.674 38.487 0.166 0.000 0.974 139 N HN 0.479 nan 8.380 nan 0.000 0.437 140 E N -0.454 119.913 120.200 0.278 0.000 2.129 140 E HA 0.464 4.355 4.350 -0.765 0.000 0.268 140 E C 0.180 176.951 176.600 0.285 0.000 0.900 140 E CA -0.371 56.163 56.400 0.224 0.000 0.755 140 E CB 1.542 31.330 29.700 0.146 0.000 1.117 140 E HN 0.026 nan 8.360 nan 0.000 0.410 141 A N 2.646 125.573 122.820 0.177 0.000 2.019 141 A HA -0.024 3.838 4.320 -0.765 0.000 0.219 141 A C 1.048 178.738 177.584 0.176 0.000 1.164 141 A CA 1.131 53.254 52.037 0.142 0.000 0.644 141 A CB 0.222 19.274 19.000 0.086 0.000 0.805 141 A HN 0.392 nan 8.150 nan 0.000 0.449 142 S N -1.479 114.340 115.700 0.199 0.000 2.537 142 S HA 0.565 4.576 4.470 -0.765 0.000 0.270 142 S C -1.841 172.783 174.600 0.040 0.000 1.142 142 S CA -0.745 57.555 58.200 0.168 0.000 0.870 142 S CB 1.161 64.401 63.200 0.067 0.000 1.112 142 S HN 0.297 nan 8.310 nan 0.000 0.466 143 Q N 1.552 121.292 119.800 -0.100 0.000 2.389 143 Q HA 0.507 4.388 4.340 -0.765 0.000 0.277 143 Q C -1.359 174.439 176.000 -0.336 0.000 1.082 143 Q CA -0.657 54.940 55.803 -0.345 0.000 0.810 143 Q CB 2.322 30.595 28.738 -0.775 0.000 1.374 143 Q HN 0.658 nan 8.270 nan 0.000 0.422 144 S N 1.335 116.860 115.700 -0.292 0.000 2.475 144 S HA 0.550 4.561 4.470 -0.765 0.000 0.298 144 S C -0.718 173.719 174.600 -0.272 0.000 1.119 144 S CA -0.530 57.538 58.200 -0.219 0.000 1.085 144 S CB 0.420 63.565 63.200 -0.092 0.000 1.028 144 S HN 0.300 nan 8.310 nan 0.000 0.489 145 Y N 2.555 122.819 120.300 -0.060 0.000 2.326 145 Y HA 0.197 4.375 4.550 -0.621 0.000 0.333 145 Y C 1.178 177.052 175.900 -0.044 0.000 1.240 145 Y CA -0.548 57.518 58.100 -0.056 0.000 1.365 145 Y CB 0.584 39.016 38.460 -0.047 0.000 1.289 145 Y HN 0.535 nan 8.280 nan 0.000 0.548 146 K N 1.420 121.889 120.400 0.115 0.000 2.414 146 K HA 0.497 4.358 4.320 -0.765 0.000 0.272 146 K C -0.342 176.300 176.600 0.070 0.000 0.993 146 K CA -0.419 55.904 56.287 0.061 0.000 0.964 146 K CB 0.493 33.018 32.500 0.041 0.000 0.925 146 K HN 0.663 nan 8.250 nan 0.000 0.487 147 A N 4.032 126.878 122.820 0.043 0.000 2.477 147 A HA 0.279 4.140 4.320 -0.765 0.000 0.246 147 A C -0.234 177.371 177.584 0.035 0.000 1.078 147 A CA -0.592 51.467 52.037 0.038 0.000 0.770 147 A CB -0.102 18.913 19.000 0.026 0.000 1.011 147 A HN 0.686 nan 8.150 nan 0.000 0.494 148 L N 2.923 124.168 121.223 0.036 0.000 2.298 148 L HA 0.310 4.191 4.340 -0.765 0.000 0.284 148 L C 0.010 176.917 176.870 0.062 0.000 1.013 148 L CA -0.392 54.477 54.840 0.049 0.000 0.824 148 L CB 1.703 43.794 42.059 0.053 0.000 1.221 148 L HN 0.673 nan 8.230 nan 0.000 0.418 149 T N 1.458 116.039 114.554 0.046 0.000 2.761 149 T HA 0.152 4.044 4.350 -0.765 0.000 0.296 149 T C 0.453 175.170 174.700 0.027 0.000 0.934 149 T CA -0.321 61.799 62.100 0.034 0.000 1.091 149 T CB 0.728 69.604 68.868 0.013 0.000 0.896 149 T HN 0.519 nan 8.240 nan 0.000 0.515 150 S N 6.128 121.858 115.700 0.050 0.000 2.549 150 S HA 0.181 4.192 4.470 -0.765 0.000 0.286 150 S C -1.673 172.881 174.600 -0.077 0.000 1.314 150 S CA -1.032 57.165 58.200 -0.005 0.000 1.062 150 S CB 0.032 63.291 63.200 0.099 0.000 0.865 150 S HN 0.564 nan 8.310 nan 0.000 0.498 151 P HA 0.108 nan 4.420 nan 0.000 0.271 151 P C -0.515 176.771 177.300 -0.024 0.000 1.233 151 P CA -0.292 62.712 63.100 -0.160 0.000 0.789 151 P CB 0.268 31.785 31.700 -0.305 0.000 0.951 152 T N 2.092 116.625 114.554 -0.035 0.000 2.771 152 T HA 0.491 4.382 4.350 -0.765 0.000 0.291 152 T C 0.256 174.929 174.700 -0.044 0.000 0.954 152 T CA -0.063 62.045 62.100 0.013 0.000 1.045 152 T CB -0.226 68.652 68.868 0.015 0.000 0.917 152 T HN 0.204 nan 8.240 nan 0.000 0.484 153 I N 2.640 123.198 120.570 -0.021 0.000 2.447 153 I HA 0.468 4.179 4.170 -0.765 0.000 0.287 153 I C 0.462 176.635 176.117 0.095 0.000 1.023 153 I CA -1.253 60.010 61.300 -0.060 0.000 1.083 153 I CB 1.660 39.487 38.000 -0.288 0.000 1.245 153 I HN 0.622 nan 8.210 nan 0.000 0.434 154 A N 4.307 127.180 122.820 0.089 0.000 2.546 154 A HA 0.449 4.311 4.320 -0.765 0.000 0.243 154 A C 1.286 178.999 177.584 0.214 0.000 1.063 154 A CA 0.992 53.099 52.037 0.117 0.000 0.757 154 A CB -0.321 18.723 19.000 0.072 0.000 0.991 154 A HN 1.319 nan 8.150 nan 0.000 0.503 155 G N 0.977 109.863 108.800 0.144 0.000 2.241 155 G HA2 -0.251 3.250 3.960 -0.765 0.000 0.244 155 G HA3 -0.251 3.250 3.960 -0.765 0.000 0.244 155 G C 0.013 174.881 174.900 -0.053 0.000 0.998 155 G CA 0.666 45.789 45.100 0.039 0.000 0.621 155 G HN 0.899 nan 8.290 nan 0.000 0.519 156 Y N 0.643 121.015 120.300 0.119 0.000 2.524 156 Y HA 0.714 4.805 4.550 -0.765 0.000 0.344 156 Y C 0.431 176.465 175.900 0.224 0.000 1.012 156 Y CA -0.353 57.867 58.100 0.199 0.000 1.068 156 Y CB 2.245 40.891 38.460 0.310 0.000 1.249 156 Y HN 0.494 nan 8.280 nan 0.000 0.468 157 A N 3.207 126.240 122.820 0.355 0.000 2.350 157 A HA 0.769 4.630 4.320 -0.765 0.000 0.324 157 A C -2.921 174.727 177.584 0.108 0.000 1.118 157 A CA -2.022 50.150 52.037 0.226 0.000 0.783 157 A CB 1.093 20.155 19.000 0.105 0.000 1.236 157 A HN 0.386 nan 8.150 nan 0.000 0.457 158 P HA 0.189 nan 4.420 nan 0.000 0.281 158 P C 0.770 177.913 177.300 -0.262 0.000 1.249 158 P CA -0.198 62.536 63.100 -0.610 0.000 0.810 158 P CB 1.498 32.760 31.700 -0.730 0.000 1.008 159 S N 0.559 116.115 115.700 -0.241 0.000 2.399 159 S HA -0.149 3.863 4.470 -0.765 0.000 0.231 159 S C 0.584 175.133 174.600 -0.086 0.000 1.022 159 S CA 0.876 59.008 58.200 -0.112 0.000 0.983 159 S CB -0.479 62.669 63.200 -0.087 0.000 0.803 159 S HN 0.677 nan 8.310 nan 0.000 0.480 160 E N -0.627 119.513 120.200 -0.101 0.000 2.260 160 E HA 0.641 4.532 4.350 -0.765 0.000 0.266 160 E C 0.245 176.821 176.600 -0.041 0.000 0.887 160 E CA -0.155 56.213 56.400 -0.054 0.000 0.777 160 E CB 1.613 31.290 29.700 -0.039 0.000 1.205 160 E HN 0.148 nan 8.360 nan 0.000 0.414 161 A N 3.883 126.690 122.820 -0.022 0.000 1.930 161 A HA 0.151 4.012 4.320 -0.765 0.000 0.215 161 A C 0.390 177.984 177.584 0.016 0.000 1.176 161 A CA 0.716 52.751 52.037 -0.004 0.000 0.632 161 A CB 0.462 19.462 19.000 0.001 0.000 0.819 161 A HN 0.314 nan 8.150 nan 0.000 0.445 162 V N 0.528 120.450 119.914 0.014 0.000 2.525 162 V HA 0.374 4.035 4.120 -0.765 0.000 0.299 162 V C -0.970 175.134 176.094 0.017 0.000 1.034 162 V CA -0.652 61.661 62.300 0.021 0.000 0.863 162 V CB 1.735 33.568 31.823 0.017 0.000 0.999 162 V HN 0.031 nan 8.190 nan 0.000 0.423 163 V N 5.466 125.394 119.914 0.023 0.000 2.350 163 V HA 0.442 4.103 4.120 -0.765 0.000 0.276 163 V C 0.042 176.143 176.094 0.011 0.000 1.028 163 V CA -0.600 61.703 62.300 0.005 0.000 0.860 163 V CB 1.307 33.121 31.823 -0.015 0.000 0.990 163 V HN 0.795 nan 8.190 nan 0.000 0.453 164 K N 5.979 126.389 120.400 0.016 0.000 2.358 164 K HA 0.707 4.568 4.320 -0.765 0.000 0.260 164 K C -0.684 175.945 176.600 0.049 0.000 0.956 164 K CA -0.844 55.465 56.287 0.038 0.000 0.834 164 K CB 1.973 34.491 32.500 0.030 0.000 1.102 164 K HN 0.497 nan 8.250 nan 0.000 0.431 165 R N 0.810 121.371 120.500 0.102 0.000 2.817 165 R HA 0.558 4.440 4.340 -0.765 0.000 0.268 165 R C -0.771 175.684 176.300 0.259 0.000 1.027 165 R CA -0.923 55.258 56.100 0.135 0.000 0.928 165 R CB 2.095 32.444 30.300 0.083 0.000 1.228 165 R HN 0.554 nan 8.270 nan 0.000 0.469 166 S N -0.494 115.327 115.700 0.202 0.000 2.661 166 S HA 0.650 4.661 4.470 -0.765 0.000 0.285 166 S C -0.950 173.753 174.600 0.171 0.000 1.138 166 S CA -0.658 57.614 58.200 0.119 0.000 0.855 166 S CB 2.334 65.549 63.200 0.023 0.000 1.136 166 S HN 0.464 nan 8.310 nan 0.000 0.484 167 S N 1.361 117.118 115.700 0.094 0.000 2.542 167 S HA 0.540 4.551 4.470 -0.765 0.000 0.293 167 S C -0.853 173.860 174.600 0.188 0.000 1.089 167 S CA -0.891 57.411 58.200 0.170 0.000 0.961 167 S CB 0.975 64.321 63.200 0.244 0.000 1.062 167 S HN 0.612 nan 8.310 nan 0.000 0.483 168 N N 1.263 120.009 118.700 0.077 0.000 2.515 168 N HA 0.164 4.445 4.740 -0.765 0.000 0.279 168 N C 1.209 176.530 175.510 -0.315 0.000 1.164 168 N CA -0.201 52.843 53.050 -0.009 0.000 0.982 168 N CB 1.177 39.642 38.487 -0.037 0.000 1.170 168 N HN 0.674 nan 8.380 nan 0.000 0.474 169 S N -0.302 115.112 115.700 -0.477 0.000 2.469 169 S HA -0.165 3.846 4.470 -0.765 0.000 0.238 169 S C 0.824 174.907 174.600 -0.862 0.000 0.998 169 S CA 1.012 58.484 58.200 -1.214 0.000 0.957 169 S CB -0.195 62.678 63.200 -0.544 0.000 0.764 169 S HN 0.673 nan 8.310 nan 0.000 0.514 170 D N 1.777 121.944 120.400 -0.389 0.000 2.340 170 D HA 0.289 4.470 4.640 -0.765 0.000 0.220 170 D C 0.653 176.826 176.300 -0.211 0.000 1.039 170 D CA 0.324 54.202 54.000 -0.205 0.000 0.866 170 D CB -0.431 40.327 40.800 -0.071 0.000 0.913 170 D HN 0.528 nan 8.370 nan 0.000 0.523 171 A N 0.754 123.405 122.820 -0.283 0.000 2.425 171 A HA 0.177 4.038 4.320 -0.765 0.000 0.249 171 A C 1.080 178.558 177.584 -0.178 0.000 1.084 171 A CA -0.292 51.642 52.037 -0.173 0.000 0.781 171 A CB 0.562 19.494 19.000 -0.113 0.000 1.019 171 A HN 0.001 nan 8.150 nan 0.000 0.490 172 E N 0.692 120.836 120.200 -0.094 0.000 2.364 172 E HA 0.034 3.925 4.350 -0.765 0.000 0.196 172 E C 0.044 176.617 176.600 -0.046 0.000 0.990 172 E CA 0.711 57.068 56.400 -0.073 0.000 0.886 172 E CB 0.398 30.076 29.700 -0.036 0.000 0.866 172 E HN 0.801 nan 8.360 nan 0.000 0.493 173 Q N -0.815 118.968 119.800 -0.029 0.000 2.421 173 Q HA 0.541 4.422 4.340 -0.765 0.000 0.280 173 Q C -0.098 175.915 176.000 0.021 0.000 1.085 173 Q CA -0.660 55.140 55.803 -0.005 0.000 0.807 173 Q CB 2.195 30.926 28.738 -0.011 0.000 1.405 173 Q HN 0.070 nan 8.270 nan 0.000 0.419 174 G N 1.283 110.114 108.800 0.051 0.000 2.651 174 G HA2 0.384 3.885 3.960 -0.765 0.000 0.260 174 G HA3 0.384 3.885 3.960 -0.765 0.000 0.260 174 G C -2.294 172.582 174.900 -0.040 0.000 1.216 174 G CA -0.705 44.441 45.100 0.077 0.000 0.913 174 G HN 0.391 nan 8.290 nan 0.000 0.535 175 P HA 0.252 nan 4.420 nan 0.000 0.279 175 P C -0.592 176.601 177.300 -0.178 0.000 1.239 175 P CA -0.036 62.995 63.100 -0.115 0.000 0.789 175 P CB 1.320 32.952 31.700 -0.112 0.000 0.933 176 T N 3.467 117.937 114.554 -0.140 0.000 2.807 176 T HA 0.628 4.519 4.350 -0.765 0.000 0.279 176 T C -0.003 174.605 174.700 -0.153 0.000 0.993 176 T CA -0.275 61.712 62.100 -0.189 0.000 0.970 176 T CB 0.538 69.329 68.868 -0.127 0.000 0.950 176 T HN 0.404 nan 8.240 nan 0.000 0.441 177 L N 0.284 121.380 121.223 -0.212 0.000 2.491 177 L HA 0.959 4.840 4.340 -0.765 0.000 0.254 177 L C -0.795 175.981 176.870 -0.155 0.000 1.048 177 L CA -0.800 53.959 54.840 -0.135 0.000 0.855 177 L CB 1.831 43.813 42.059 -0.129 0.000 1.466 177 L HN 0.398 nan 8.230 nan 0.000 0.409 178 T N 0.572 115.071 114.554 -0.093 0.000 2.848 178 T HA 0.663 4.554 4.350 -0.765 0.000 0.285 178 T C -0.885 173.751 174.700 -0.108 0.000 0.995 178 T CA -0.460 61.588 62.100 -0.087 0.000 0.970 178 T CB 1.907 70.774 68.868 -0.001 0.000 0.976 178 T HN 0.515 nan 8.240 nan 0.000 0.441 179 V N 4.804 124.627 119.914 -0.152 0.000 2.407 179 V HA 0.482 4.143 4.120 -0.765 0.000 0.278 179 V C -0.074 175.969 176.094 -0.085 0.000 1.037 179 V CA -0.637 61.595 62.300 -0.113 0.000 0.900 179 V CB 1.089 32.879 31.823 -0.055 0.000 0.983 179 V HN 0.758 nan 8.190 nan 0.000 0.459 180 I N 4.933 125.435 120.570 -0.113 0.000 2.412 180 I HA 0.409 4.120 4.170 -0.765 0.000 0.296 180 I C -0.928 175.124 176.117 -0.109 0.000 0.987 180 I CA -0.595 60.683 61.300 -0.036 0.000 1.180 180 I CB 1.521 39.529 38.000 0.014 0.000 1.340 180 I HN 0.474 nan 8.210 nan 0.000 0.455 181 Y N 3.650 123.975 120.300 0.041 0.000 2.320 181 Y HA 0.376 4.467 4.550 -0.765 0.000 0.334 181 Y C 0.410 176.525 175.900 0.359 0.000 1.055 181 Y CA -0.190 57.993 58.100 0.139 0.000 1.143 181 Y CB 1.733 40.171 38.460 -0.037 0.000 1.193 181 Y HN 0.396 nan 8.280 nan 0.000 0.477 182 T N 2.936 117.773 114.554 0.472 0.000 2.841 182 T HA 0.608 4.499 4.350 -0.765 0.000 0.283 182 T C -0.370 174.485 174.700 0.258 0.000 1.000 182 T CA -0.835 61.484 62.100 0.364 0.000 0.977 182 T CB 1.135 70.101 68.868 0.163 0.000 0.979 182 T HN 0.760 nan 8.240 nan 0.000 0.446 183 A N 3.310 126.117 122.820 -0.021 0.000 2.520 183 A HA 0.271 4.132 4.320 -0.765 0.000 0.245 183 A C 0.614 178.074 177.584 -0.207 0.000 1.072 183 A CA -0.152 51.579 52.037 -0.509 0.000 0.761 183 A CB -0.045 18.654 19.000 -0.502 0.000 1.004 183 A HN 0.796 nan 8.150 nan 0.000 0.499 184 D N 0.000 120.284 120.400 -0.194 0.000 6.856 184 D HA 0.000 4.181 4.640 -0.765 0.000 0.175 184 D CA 0.000 53.951 54.000 -0.082 0.000 0.868 184 D CB 0.000 40.773 40.800 -0.044 0.000 0.688 184 D HN 0.000 nan 8.370 nan 0.000 0.683