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 2a0f_1_B DATA FIRST_RESID 8 DATA SEQUENCE QVEAIKRGTV IDHIPAQIGF KLLSLFKLTE TDQRITIGLN LPSGEMGRKD DATA SEQUENCE LIKIENTFLS EDQVDQLALY APQATVNRID NYEVVGKSRP SLPERIDNVL DATA SEQUENCE VCPNSNcISH AEPVSSSFAV RKRANDIALK CKYcEKEFSH NVVLAN 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 8 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 8 Q CB 0.000 nan 28.738 nan 0.000 1.108 9 V N -0.529 119.384 119.914 -0.002 0.000 0.661 9 V HA -0.450 3.669 4.120 -0.000 0.000 0.092 9 V C 0.932 177.024 176.094 -0.003 0.000 1.201 9 V CA 3.216 65.513 62.300 -0.005 0.000 3.194 9 V CB -1.431 30.384 31.823 -0.014 0.000 0.411 9 V HN 1.069 nan 8.190 nan 0.000 0.399 10 E N -1.634 118.564 120.200 -0.003 0.000 1.399 10 E HA 0.542 4.892 4.350 -0.000 0.000 0.133 10 E C -1.208 175.398 176.600 0.010 0.000 2.407 10 E CA 0.209 56.612 56.400 0.006 0.000 1.448 10 E CB 0.709 30.413 29.700 0.006 0.000 0.887 10 E HN 2.044 nan 8.360 nan 0.000 0.894 11 A N 1.716 124.544 122.820 0.014 0.000 2.521 11 A HA 0.478 4.798 4.320 -0.000 0.000 0.298 11 A C -1.195 176.389 177.584 -0.001 0.000 1.044 11 A CA -0.489 51.563 52.037 0.024 0.000 0.911 11 A CB 0.268 19.312 19.000 0.074 0.000 1.376 11 A HN 0.449 nan 8.150 nan 0.000 0.392 12 I N 1.973 122.502 120.570 -0.068 0.000 3.211 12 I HA 0.340 4.510 4.170 -0.000 0.000 0.297 12 I C 1.051 176.944 176.117 -0.375 0.000 1.095 12 I CA -0.189 61.013 61.300 -0.163 0.000 1.239 12 I CB 1.206 39.113 38.000 -0.155 0.000 1.455 12 I HN 0.921 nan 8.210 nan 0.000 0.630 13 K N 2.291 122.395 120.400 -0.493 0.000 2.409 13 K HA 0.240 4.560 4.320 -0.000 0.000 0.237 13 K C 0.111 176.449 176.600 -0.437 0.000 1.083 13 K CA -0.290 55.477 56.287 -0.867 0.000 0.914 13 K CB 0.314 32.418 32.500 -0.659 0.000 1.300 13 K HN 0.574 nan 8.250 nan 0.000 0.454 14 R N -0.075 120.279 120.500 -0.243 0.000 2.514 14 R HA 0.425 4.764 4.340 -0.000 0.000 0.296 14 R C -1.195 175.018 176.300 -0.146 0.000 1.012 14 R CA -0.118 55.922 56.100 -0.101 0.000 0.897 14 R CB 1.826 32.142 30.300 0.026 0.000 1.184 14 R HN 0.603 nan 8.270 nan 0.000 0.440 15 G N 1.148 109.749 108.800 -0.332 0.000 2.344 15 G HA2 0.101 4.061 3.960 -0.000 0.000 0.282 15 G HA3 0.101 4.061 3.960 -0.000 0.000 0.282 15 G C -1.377 173.090 174.900 -0.721 0.000 1.281 15 G CA -0.684 44.002 45.100 -0.690 0.000 0.877 15 G HN 0.463 nan 8.290 nan 0.000 0.494 16 T N -0.571 113.627 114.554 -0.594 0.000 2.945 16 T HA 0.743 5.093 4.350 -0.000 0.000 0.286 16 T C -0.668 173.890 174.700 -0.237 0.000 1.025 16 T CA -0.455 61.415 62.100 -0.384 0.000 1.039 16 T CB 1.840 70.515 68.868 -0.322 0.000 1.068 16 T HN 0.989 nan 8.240 nan 0.000 0.497 17 V N 2.018 121.827 119.914 -0.175 0.000 2.851 17 V HA 0.409 4.529 4.120 -0.000 0.000 0.307 17 V C -1.215 174.807 176.094 -0.120 0.000 1.129 17 V CA -0.818 61.400 62.300 -0.138 0.000 0.932 17 V CB 1.956 33.704 31.823 -0.125 0.000 1.024 17 V HN 0.743 nan 8.190 nan 0.000 0.426 18 I N 3.178 123.682 120.570 -0.110 0.000 2.417 18 I HA 0.326 4.495 4.170 -0.000 0.000 0.283 18 I C 0.253 176.309 176.117 -0.102 0.000 1.121 18 I CA 0.001 61.244 61.300 -0.096 0.000 1.211 18 I CB 0.411 38.359 38.000 -0.086 0.000 1.492 18 I HN 0.471 nan 8.210 nan 0.000 0.522 19 D N 4.530 124.830 120.400 -0.167 0.000 2.443 19 D HA 0.046 4.686 4.640 -0.000 0.000 0.239 19 D C 0.136 176.297 176.300 -0.232 0.000 1.136 19 D CA 0.524 54.345 54.000 -0.298 0.000 0.879 19 D CB 0.276 40.764 40.800 -0.521 0.000 1.195 19 D HN 0.559 nan 8.370 nan 0.000 0.443 20 H N 0.655 119.720 119.070 -0.008 0.000 3.302 20 H HA -0.126 4.430 4.556 -0.000 0.000 0.341 20 H C -0.625 174.703 175.328 0.001 0.000 1.049 20 H CA -0.169 55.879 56.048 -0.001 0.000 1.073 20 H CB -1.257 28.505 29.762 0.001 0.000 1.565 20 H HN 0.279 nan 8.280 nan 0.000 0.375 21 I N 3.509 124.146 120.570 0.113 0.000 2.468 21 I HA 0.253 4.423 4.170 -0.000 0.000 0.285 21 I C -2.280 173.877 176.117 0.067 0.000 1.039 21 I CA -2.144 59.197 61.300 0.069 0.000 1.074 21 I CB 1.938 39.957 38.000 0.032 0.000 1.228 21 I HN 0.062 nan 8.210 nan 0.000 0.436 22 P HA -0.129 nan 4.420 nan 0.000 0.259 22 P C -0.074 177.264 177.300 0.064 0.000 1.155 22 P CA 0.266 63.404 63.100 0.063 0.000 0.759 22 P CB 0.385 32.129 31.700 0.074 0.000 0.753 23 A N 4.197 127.050 122.820 0.055 0.000 2.586 23 A HA -0.034 4.286 4.320 -0.000 0.000 0.231 23 A C 1.144 178.770 177.584 0.069 0.000 1.055 23 A CA 0.456 52.526 52.037 0.055 0.000 0.756 23 A CB -0.531 18.494 19.000 0.041 0.000 0.988 23 A HN 0.600 nan 8.150 nan 0.000 0.509 24 Q N -0.688 119.159 119.800 0.078 0.000 2.284 24 Q HA -0.204 4.136 4.340 -0.000 0.000 0.205 24 Q C 0.648 176.742 176.000 0.158 0.000 0.682 24 Q CA 1.756 57.625 55.803 0.109 0.000 1.401 24 Q CB -1.217 27.569 28.738 0.080 0.000 1.643 24 Q HN 0.714 nan 8.270 nan 0.000 0.717 25 I N -2.061 118.581 120.570 0.120 0.000 3.941 25 I HA 0.152 4.322 4.170 -0.000 0.000 0.321 25 I C 1.963 178.120 176.117 0.066 0.000 1.284 25 I CA 1.274 62.637 61.300 0.106 0.000 1.226 25 I CB -0.528 37.533 38.000 0.102 0.000 1.045 25 I HN 0.268 nan 8.210 nan 0.000 0.420 26 G N 0.457 109.306 108.800 0.081 0.000 2.494 26 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.216 26 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.216 26 G C 1.590 176.531 174.900 0.069 0.000 1.140 26 G CA 0.022 45.148 45.100 0.044 0.000 0.801 26 G HN 0.368 nan 8.290 nan 0.000 0.536 27 F N 1.658 121.606 119.950 -0.003 0.000 2.113 27 F HA 0.094 4.620 4.527 -0.000 0.000 0.297 27 F C 2.565 178.369 175.800 0.008 0.000 1.103 27 F CA 1.509 59.510 58.000 0.001 0.000 1.248 27 F CB 0.058 39.062 39.000 0.007 0.000 0.999 27 F HN 0.020 nan 8.300 nan 0.000 0.475 28 K N 0.925 121.100 120.400 -0.375 0.000 2.001 28 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 28 K C 1.886 178.329 176.600 -0.261 0.000 1.048 28 K CA 1.783 57.794 56.287 -0.460 0.000 0.932 28 K CB -0.556 31.860 32.500 -0.141 0.000 0.715 28 K HN 0.341 nan 8.250 nan 0.000 0.437 29 L N 1.205 122.320 121.223 -0.180 0.000 2.642 29 L HA -0.116 4.224 4.340 -0.000 0.000 0.236 29 L C 1.957 178.718 176.870 -0.182 0.000 1.169 29 L CA 0.180 54.895 54.840 -0.209 0.000 0.851 29 L CB -0.193 41.689 42.059 -0.296 0.000 0.968 29 L HN 0.192 nan 8.230 nan 0.000 0.453 30 L N -1.771 119.370 121.223 -0.138 0.000 2.515 30 L HA 0.034 4.373 4.340 -0.000 0.000 0.202 30 L C 2.530 179.354 176.870 -0.076 0.000 1.056 30 L CA 1.182 55.967 54.840 -0.092 0.000 0.847 30 L CB -0.069 41.940 42.059 -0.083 0.000 1.131 30 L HN 0.151 nan 8.230 nan 0.000 0.484 31 S N -0.269 115.268 115.700 -0.271 0.000 2.402 31 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 31 S C 1.930 176.426 174.600 -0.174 0.000 1.021 31 S CA 1.305 59.331 58.200 -0.290 0.000 0.974 31 S CB -0.876 61.892 63.200 -0.722 0.000 0.800 31 S HN 0.351 nan 8.310 nan 0.000 0.484 32 L N 0.296 121.426 121.223 -0.156 0.000 2.072 32 L HA 0.348 4.688 4.340 -0.000 0.000 0.205 32 L C 0.198 176.953 176.870 -0.191 0.000 1.079 32 L CA 1.152 55.894 54.840 -0.164 0.000 0.752 32 L CB -0.539 41.418 42.059 -0.170 0.000 0.906 32 L HN 0.231 nan 8.230 nan 0.000 0.436 33 F N 0.109 119.969 119.950 -0.151 0.000 2.370 33 F HA 0.271 4.798 4.527 -0.000 0.000 0.324 33 F C 1.303 177.053 175.800 -0.083 0.000 1.116 33 F CA -0.444 57.493 58.000 -0.105 0.000 1.123 33 F CB 0.342 39.277 39.000 -0.109 0.000 1.238 33 F HN -0.264 nan 8.300 nan 0.000 0.536 34 K N 1.995 122.470 120.400 0.126 0.000 2.968 34 K HA 0.170 4.489 4.320 -0.000 0.000 0.249 34 K C 0.667 177.304 176.600 0.060 0.000 1.062 34 K CA 0.098 56.422 56.287 0.061 0.000 1.215 34 K CB -0.438 32.083 32.500 0.034 0.000 1.097 34 K HN 0.541 nan 8.250 nan 0.000 0.462 35 L N 0.566 121.830 121.223 0.067 0.000 2.737 35 L HA -0.093 4.247 4.340 -0.000 0.000 0.246 35 L C 2.001 178.877 176.870 0.011 0.000 1.153 35 L CA 0.664 55.516 54.840 0.021 0.000 0.920 35 L CB -0.591 41.460 42.059 -0.013 0.000 1.090 35 L HN 0.354 nan 8.230 nan 0.000 0.430 36 T N -2.598 111.967 114.554 0.019 0.000 3.114 36 T HA -0.032 4.317 4.350 -0.000 0.000 0.240 36 T C 1.569 176.277 174.700 0.013 0.000 0.983 36 T CA 0.301 62.410 62.100 0.015 0.000 1.151 36 T CB 0.188 69.067 68.868 0.018 0.000 0.974 36 T HN 0.126 nan 8.240 nan 0.000 0.442 37 E N 1.427 121.637 120.200 0.016 0.000 2.164 37 E HA -0.109 4.241 4.350 -0.000 0.000 0.206 37 E C 0.861 177.468 176.600 0.012 0.000 1.032 37 E CA 1.548 57.956 56.400 0.013 0.000 0.832 37 E CB -0.472 29.237 29.700 0.016 0.000 0.742 37 E HN 0.574 nan 8.360 nan 0.000 0.460 38 T N 0.273 114.834 114.554 0.012 0.000 2.793 38 T HA -0.046 4.303 4.350 -0.000 0.000 0.289 38 T C 0.216 174.918 174.700 0.003 0.000 0.956 38 T CA -0.287 61.817 62.100 0.007 0.000 1.177 38 T CB 0.423 69.292 68.868 0.002 0.000 0.897 38 T HN -0.015 nan 8.240 nan 0.000 0.533 39 D N 2.961 123.364 120.400 0.004 0.000 2.137 39 D HA -0.024 4.616 4.640 -0.000 0.000 0.202 39 D C 0.982 177.281 176.300 -0.001 0.000 0.970 39 D CA 0.860 54.862 54.000 0.003 0.000 0.837 39 D CB -0.079 40.724 40.800 0.005 0.000 0.981 39 D HN 0.719 nan 8.370 nan 0.000 0.475 40 Q N 1.978 121.776 119.800 -0.003 0.000 2.275 40 Q HA -0.055 4.285 4.340 -0.000 0.000 0.293 40 Q C 0.267 176.256 176.000 -0.017 0.000 1.129 40 Q CA 0.046 55.844 55.803 -0.008 0.000 0.971 40 Q CB 0.148 28.882 28.738 -0.007 0.000 1.098 40 Q HN 0.214 nan 8.270 nan 0.000 0.386 41 R N 3.046 123.536 120.500 -0.016 0.000 3.292 41 R HA -0.184 4.156 4.340 -0.000 0.000 0.196 41 R C -1.026 175.257 176.300 -0.030 0.000 0.751 41 R CA 0.717 56.806 56.100 -0.019 0.000 0.961 41 R CB -0.056 30.233 30.300 -0.019 0.000 1.003 41 R HN 0.592 nan 8.270 nan 0.000 0.353 42 I N 3.915 124.471 120.570 -0.024 0.000 2.533 42 I HA 0.199 4.369 4.170 -0.000 0.000 0.290 42 I C -0.353 175.750 176.117 -0.022 0.000 1.056 42 I CA -0.788 60.494 61.300 -0.030 0.000 1.057 42 I CB 2.537 40.522 38.000 -0.026 0.000 1.240 42 I HN 0.544 nan 8.210 nan 0.000 0.423 43 T N 6.662 121.198 114.554 -0.029 0.000 3.253 43 T HA 0.368 4.718 4.350 -0.000 0.000 0.391 43 T C -0.095 174.594 174.700 -0.019 0.000 1.527 43 T CA -0.220 61.868 62.100 -0.020 0.000 1.268 43 T CB 0.072 68.926 68.868 -0.023 0.000 1.126 43 T HN 0.435 nan 8.240 nan 0.000 0.620 44 I N 1.732 122.297 120.570 -0.009 0.000 2.452 44 I HA 0.510 4.680 4.170 -0.000 0.000 0.287 44 I C 0.591 176.712 176.117 0.005 0.000 1.079 44 I CA -0.086 61.212 61.300 -0.003 0.000 1.387 44 I CB 0.350 38.357 38.000 0.012 0.000 1.404 44 I HN 0.546 nan 8.210 nan 0.000 0.522 45 G N 8.771 117.572 108.800 0.001 0.000 3.161 45 G HA2 0.277 4.237 3.960 -0.000 0.000 0.328 45 G HA3 0.277 4.237 3.960 -0.000 0.000 0.328 45 G C -0.270 174.641 174.900 0.017 0.000 1.037 45 G CA -0.530 44.574 45.100 0.006 0.000 1.416 45 G HN 0.520 nan 8.290 nan 0.000 0.486 46 L N 1.796 123.035 121.223 0.027 0.000 2.410 46 L HA 0.250 4.589 4.340 -0.000 0.000 0.273 46 L C 0.269 177.155 176.870 0.027 0.000 1.152 46 L CA 0.207 55.071 54.840 0.040 0.000 0.855 46 L CB -0.185 41.907 42.059 0.055 0.000 1.129 46 L HN 0.668 nan 8.230 nan 0.000 0.463 47 N N 3.401 122.120 118.700 0.031 0.000 2.402 47 N HA -0.196 4.544 4.740 -0.000 0.000 0.292 47 N C -1.590 173.932 175.510 0.020 0.000 1.488 47 N CA 0.728 53.793 53.050 0.024 0.000 0.667 47 N CB -0.346 38.149 38.487 0.014 0.000 0.954 47 N HN 0.527 nan 8.380 nan 0.000 0.478 48 L N 2.109 123.347 121.223 0.024 0.000 2.671 48 L HA 0.669 5.009 4.340 -0.000 0.000 0.259 48 L C -2.218 174.669 176.870 0.027 0.000 1.021 48 L CA -1.792 53.062 54.840 0.022 0.000 0.871 48 L CB 2.036 44.108 42.059 0.021 0.000 1.472 48 L HN 0.183 nan 8.230 nan 0.000 0.410 49 P HA 0.048 nan 4.420 nan 0.000 0.268 49 P C -0.183 177.142 177.300 0.043 0.000 1.205 49 P CA 0.106 63.222 63.100 0.027 0.000 0.771 49 P CB 1.826 33.539 31.700 0.021 0.000 0.858 50 S N 1.931 117.658 115.700 0.045 0.000 2.370 50 S HA 0.262 4.732 4.470 -0.000 0.000 0.214 50 S C 1.561 176.206 174.600 0.074 0.000 1.033 50 S CA 1.475 59.719 58.200 0.072 0.000 0.941 50 S CB -0.909 62.313 63.200 0.036 0.000 0.886 50 S HN 0.752 nan 8.310 nan 0.000 0.521 51 G N 0.697 109.520 108.800 0.039 0.000 2.527 51 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 51 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 51 G C 0.755 175.671 174.900 0.025 0.000 1.177 51 G CA 0.756 45.878 45.100 0.037 0.000 0.695 51 G HN 0.557 nan 8.290 nan 0.000 0.517 52 E N 0.009 120.226 120.200 0.028 0.000 2.140 52 E HA 0.455 4.805 4.350 -0.000 0.000 0.191 52 E C 1.610 178.164 176.600 -0.076 0.000 0.973 52 E CA 0.985 57.374 56.400 -0.018 0.000 0.829 52 E CB 0.217 29.901 29.700 -0.026 0.000 0.781 52 E HN 0.524 nan 8.360 nan 0.000 0.466 53 M N -0.866 118.677 119.600 -0.095 0.000 2.739 53 M HA 0.507 4.987 4.480 -0.000 0.000 0.284 53 M C 0.829 177.108 176.300 -0.034 0.000 1.103 53 M CA -0.223 55.024 55.300 -0.089 0.000 0.809 53 M CB 1.212 33.724 32.600 -0.147 0.000 1.708 53 M HN 0.139 nan 8.290 nan 0.000 0.481 54 G N 0.850 109.635 108.800 -0.024 0.000 2.615 54 G HA2 0.154 4.113 3.960 -0.000 0.000 0.213 54 G HA3 0.154 4.113 3.960 -0.000 0.000 0.213 54 G C 0.285 175.188 174.900 0.005 0.000 1.215 54 G CA -0.146 44.950 45.100 -0.006 0.000 0.843 54 G HN 0.683 nan 8.290 nan 0.000 0.571 55 R N -0.147 120.357 120.500 0.007 0.000 2.828 55 R HA 0.786 5.126 4.340 -0.000 0.000 0.264 55 R C -0.531 175.786 176.300 0.027 0.000 1.022 55 R CA -0.773 55.338 56.100 0.018 0.000 1.021 55 R CB 1.652 31.961 30.300 0.016 0.000 1.163 55 R HN 0.465 nan 8.270 nan 0.000 0.494 56 K N -0.183 120.241 120.400 0.040 0.000 2.872 56 K HA 0.335 4.655 4.320 -0.000 0.000 0.291 56 K C -1.892 174.740 176.600 0.054 0.000 1.000 56 K CA -0.993 55.328 56.287 0.056 0.000 0.750 56 K CB 0.595 33.150 32.500 0.092 0.000 1.415 56 K HN 0.495 nan 8.250 nan 0.000 0.361 57 D N 0.186 120.622 120.400 0.059 0.000 2.819 57 D HA 0.498 5.138 4.640 -0.000 0.000 0.232 57 D C -1.558 174.759 176.300 0.028 0.000 1.160 57 D CA -0.431 53.594 54.000 0.042 0.000 0.858 57 D CB 2.203 43.029 40.800 0.043 0.000 1.610 57 D HN 0.520 nan 8.370 nan 0.000 0.481 58 L N 2.733 123.960 121.223 0.007 0.000 2.404 58 L HA 0.475 4.815 4.340 -0.000 0.000 0.272 58 L C -1.361 175.489 176.870 -0.034 0.000 0.980 58 L CA -0.664 54.163 54.840 -0.022 0.000 0.836 58 L CB 0.941 42.983 42.059 -0.028 0.000 1.238 58 L HN 0.231 nan 8.230 nan 0.000 0.408 59 I N 4.085 124.623 120.570 -0.053 0.000 2.566 59 I HA 0.350 4.520 4.170 -0.000 0.000 0.303 59 I C 0.072 176.140 176.117 -0.081 0.000 0.983 59 I CA -0.447 60.815 61.300 -0.065 0.000 1.235 59 I CB 1.668 39.617 38.000 -0.084 0.000 1.386 59 I HN 0.618 nan 8.210 nan 0.000 0.494 60 K N 5.149 125.500 120.400 -0.083 0.000 3.262 60 K HA 0.360 4.680 4.320 -0.000 0.000 0.166 60 K C -0.539 175.996 176.600 -0.108 0.000 1.091 60 K CA -0.317 55.911 56.287 -0.099 0.000 0.798 60 K CB 1.361 33.812 32.500 -0.082 0.000 0.953 60 K HN 0.464 nan 8.250 nan 0.000 0.588 61 I N 1.899 122.395 120.570 -0.122 0.000 2.421 61 I HA 0.024 4.193 4.170 -0.000 0.000 0.291 61 I C 0.461 176.482 176.117 -0.159 0.000 1.089 61 I CA 0.236 61.464 61.300 -0.120 0.000 1.354 61 I CB 0.316 38.249 38.000 -0.112 0.000 1.413 61 I HN 0.405 nan 8.210 nan 0.000 0.513 62 E N 6.305 126.425 120.200 -0.133 0.000 2.342 62 E HA 0.102 4.452 4.350 -0.000 0.000 0.257 62 E C 0.647 177.173 176.600 -0.123 0.000 1.150 62 E CA -0.376 55.934 56.400 -0.150 0.000 0.926 62 E CB 0.669 30.299 29.700 -0.116 0.000 1.074 62 E HN 0.763 nan 8.360 nan 0.000 0.449 63 N N -0.302 118.334 118.700 -0.106 0.000 2.908 63 N HA -0.183 4.556 4.740 -0.000 0.000 0.227 63 N C -0.640 174.878 175.510 0.013 0.000 0.834 63 N CA 1.820 54.864 53.050 -0.010 0.000 1.118 63 N CB -1.324 37.166 38.487 0.005 0.000 1.008 63 N HN 0.447 nan 8.380 nan 0.000 0.623 64 T N 1.503 115.997 114.554 -0.099 0.000 2.749 64 T HA 0.481 4.831 4.350 -0.000 0.000 0.295 64 T C -0.111 174.461 174.700 -0.213 0.000 0.936 64 T CA -0.083 61.969 62.100 -0.079 0.000 1.060 64 T CB 0.363 69.178 68.868 -0.089 0.000 0.904 64 T HN 0.030 nan 8.240 nan 0.000 0.500 65 F N 2.981 122.916 119.950 -0.024 0.000 2.467 65 F HA 0.498 5.024 4.527 -0.000 0.000 0.336 65 F C -0.137 175.652 175.800 -0.019 0.000 1.123 65 F CA -1.144 56.842 58.000 -0.023 0.000 0.964 65 F CB 1.405 40.394 39.000 -0.019 0.000 1.136 65 F HN 0.286 nan 8.300 nan 0.000 0.447 66 L N 3.758 125.056 121.223 0.125 0.000 2.366 66 L HA 0.313 4.653 4.340 -0.000 0.000 0.266 66 L C 0.911 177.838 176.870 0.094 0.000 1.010 66 L CA -0.296 54.590 54.840 0.077 0.000 0.879 66 L CB 1.188 43.248 42.059 0.002 0.000 1.228 66 L HN 0.670 nan 8.230 nan 0.000 0.439 67 S N 2.333 118.093 115.700 0.100 0.000 2.482 67 S HA -0.213 4.257 4.470 -0.000 0.000 0.226 67 S C 1.321 175.954 174.600 0.054 0.000 1.048 67 S CA 2.294 60.540 58.200 0.077 0.000 1.158 67 S CB 0.172 63.403 63.200 0.051 0.000 1.130 67 S HN 0.841 nan 8.310 nan 0.000 0.413 68 E N -1.781 118.445 120.200 0.043 0.000 2.671 68 E HA 0.084 4.433 4.350 -0.000 0.000 0.204 68 E C 0.542 177.165 176.600 0.038 0.000 0.940 68 E CA 0.171 56.593 56.400 0.036 0.000 1.328 68 E CB 0.100 29.818 29.700 0.031 0.000 1.214 68 E HN 0.428 nan 8.360 nan 0.000 0.624 69 D N 0.549 120.975 120.400 0.043 0.000 2.120 69 D HA -0.121 4.519 4.640 -0.000 0.000 0.202 69 D C 1.363 177.702 176.300 0.064 0.000 0.972 69 D CA 1.186 55.217 54.000 0.052 0.000 0.837 69 D CB 0.386 41.217 40.800 0.052 0.000 0.989 69 D HN 0.022 nan 8.370 nan 0.000 0.469 70 Q N -0.382 119.451 119.800 0.055 0.000 2.415 70 Q HA 0.141 4.481 4.340 -0.000 0.000 0.206 70 Q C 1.455 177.457 176.000 0.003 0.000 0.946 70 Q CA 0.038 55.867 55.803 0.044 0.000 0.951 70 Q CB 0.661 29.414 28.738 0.025 0.000 1.026 70 Q HN 0.209 nan 8.270 nan 0.000 0.510 71 V N 0.147 120.073 119.914 0.021 0.000 2.391 71 V HA -0.140 3.980 4.120 -0.000 0.000 0.237 71 V C 1.179 177.293 176.094 0.033 0.000 1.046 71 V CA 1.479 63.787 62.300 0.013 0.000 1.053 71 V CB -0.262 31.573 31.823 0.020 0.000 0.704 71 V HN 0.243 nan 8.190 nan 0.000 0.475 72 D N 0.345 120.773 120.400 0.046 0.000 2.149 72 D HA -0.210 4.430 4.640 -0.000 0.000 0.198 72 D C 2.158 178.510 176.300 0.088 0.000 0.990 72 D CA 1.115 55.149 54.000 0.057 0.000 0.839 72 D CB -0.434 40.397 40.800 0.051 0.000 0.948 72 D HN 0.517 nan 8.370 nan 0.000 0.460 73 Q N -0.285 119.583 119.800 0.113 0.000 2.522 73 Q HA -0.095 4.245 4.340 -0.000 0.000 0.216 73 Q C 1.647 177.804 176.000 0.263 0.000 0.986 73 Q CA 0.516 56.432 55.803 0.187 0.000 0.901 73 Q CB -0.143 28.726 28.738 0.219 0.000 0.954 73 Q HN 0.390 nan 8.270 nan 0.000 0.502 74 L N -1.049 120.282 121.223 0.181 0.000 2.585 74 L HA 0.153 4.493 4.340 -0.000 0.000 0.226 74 L C 2.238 179.217 176.870 0.180 0.000 1.113 74 L CA 0.089 55.062 54.840 0.222 0.000 0.876 74 L CB -0.292 41.821 42.059 0.089 0.000 1.072 74 L HN 0.117 nan 8.230 nan 0.000 0.468 75 A N 1.914 124.801 122.820 0.111 0.000 1.869 75 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 75 A C 2.243 179.840 177.584 0.020 0.000 1.203 75 A CA 2.455 54.524 52.037 0.054 0.000 0.638 75 A CB -0.913 18.108 19.000 0.035 0.000 0.831 75 A HN 0.479 nan 8.150 nan 0.000 0.450 76 L N -3.213 117.993 121.223 -0.028 0.000 1.989 76 L HA -0.184 4.155 4.340 -0.000 0.000 0.211 76 L C 2.524 179.277 176.870 -0.196 0.000 1.071 76 L CA 1.915 56.657 54.840 -0.163 0.000 0.749 76 L CB -1.384 40.493 42.059 -0.302 0.000 0.890 76 L HN 0.381 nan 8.230 nan 0.000 0.431 77 Y N 1.496 121.846 120.300 0.083 0.000 2.271 77 Y HA 0.097 4.647 4.550 -0.000 0.000 0.244 77 Y C 1.947 177.878 175.900 0.050 0.000 1.040 77 Y CA 0.656 58.798 58.100 0.071 0.000 1.040 77 Y CB -0.959 37.540 38.460 0.064 0.000 1.009 77 Y HN 0.152 nan 8.280 nan 0.000 0.478 78 A N 2.566 125.523 122.820 0.228 0.000 2.527 78 A HA 0.199 4.519 4.320 -0.000 0.000 0.313 78 A C -1.629 176.007 177.584 0.086 0.000 1.410 78 A CA -1.362 50.750 52.037 0.124 0.000 1.060 78 A CB -0.576 18.482 19.000 0.097 0.000 1.137 78 A HN 0.268 nan 8.150 nan 0.000 0.542 79 P HA -0.154 nan 4.420 nan 0.000 0.211 79 P C -0.194 177.127 177.300 0.034 0.000 1.179 79 P CA 1.323 64.444 63.100 0.035 0.000 0.910 79 P CB 0.082 31.794 31.700 0.020 0.000 0.785 80 Q N 0.597 120.415 119.800 0.031 0.000 2.314 80 Q HA 0.646 4.986 4.340 -0.000 0.000 0.259 80 Q C -0.063 175.972 176.000 0.058 0.000 0.951 80 Q CA -0.377 55.444 55.803 0.030 0.000 0.909 80 Q CB 2.009 30.748 28.738 0.001 0.000 1.236 80 Q HN 0.226 nan 8.270 nan 0.000 0.444 81 A N 1.755 124.627 122.820 0.087 0.000 2.524 81 A HA 0.910 5.230 4.320 -0.000 0.000 0.303 81 A C -0.975 176.689 177.584 0.134 0.000 1.195 81 A CA -0.536 51.581 52.037 0.133 0.000 0.651 81 A CB 1.855 20.903 19.000 0.080 0.000 1.323 81 A HN 0.507 nan 8.150 nan 0.000 0.479 82 T N -0.014 114.583 114.554 0.072 0.000 2.982 82 T HA 0.518 4.868 4.350 -0.000 0.000 0.321 82 T C -1.491 173.178 174.700 -0.052 0.000 1.229 82 T CA -0.312 61.791 62.100 0.006 0.000 1.044 82 T CB 1.642 70.485 68.868 -0.041 0.000 1.184 82 T HN 0.922 nan 8.240 nan 0.000 0.477 83 V N 3.727 123.618 119.914 -0.038 0.000 2.220 83 V HA 0.281 4.401 4.120 -0.000 0.000 0.265 83 V C 0.161 176.223 176.094 -0.053 0.000 1.078 83 V CA -0.965 61.304 62.300 -0.051 0.000 0.872 83 V CB 0.193 31.997 31.823 -0.030 0.000 1.121 83 V HN 0.740 nan 8.190 nan 0.000 0.460 84 N N 3.282 121.935 118.700 -0.078 0.000 3.027 84 N HA 0.018 4.758 4.740 -0.000 0.000 0.309 84 N C 0.966 176.438 175.510 -0.062 0.000 1.222 84 N CA 0.022 53.033 53.050 -0.065 0.000 1.187 84 N CB -0.250 38.188 38.487 -0.083 0.000 1.458 84 N HN 0.497 nan 8.380 nan 0.000 0.535 85 R N 1.543 122.017 120.500 -0.044 0.000 3.770 85 R HA -0.022 4.318 4.340 -0.000 0.000 0.170 85 R C -0.139 176.149 176.300 -0.020 0.000 1.795 85 R CA 0.042 56.119 56.100 -0.039 0.000 1.228 85 R CB -0.949 29.368 30.300 0.028 0.000 1.290 85 R HN 0.357 nan 8.270 nan 0.000 0.709 86 I N 2.534 123.068 120.570 -0.059 0.000 2.576 86 I HA -0.073 4.097 4.170 -0.000 0.000 0.288 86 I C 0.477 176.573 176.117 -0.036 0.000 1.126 86 I CA 0.532 61.807 61.300 -0.041 0.000 1.362 86 I CB 0.218 38.179 38.000 -0.065 0.000 1.419 86 I HN 0.383 nan 8.210 nan 0.000 0.533 87 D N 8.210 128.632 120.400 0.037 0.000 2.473 87 D HA 0.067 4.707 4.640 -0.000 0.000 0.226 87 D C -0.017 176.319 176.300 0.059 0.000 1.089 87 D CA -0.439 53.616 54.000 0.091 0.000 0.883 87 D CB 0.390 41.291 40.800 0.168 0.000 1.029 87 D HN 0.625 nan 8.370 nan 0.000 0.517 88 N N 4.279 122.976 118.700 -0.005 0.000 2.929 88 N HA -0.256 4.484 4.740 -0.000 0.000 0.249 88 N C -0.632 174.987 175.510 0.182 0.000 1.095 88 N CA 0.917 53.989 53.050 0.036 0.000 0.670 88 N CB -2.049 36.521 38.487 0.138 0.000 0.968 88 N HN 0.596 nan 8.380 nan 0.000 0.564 89 Y N -3.288 117.019 120.300 0.011 0.000 4.784 89 Y HA -0.308 4.242 4.550 -0.000 0.000 0.278 89 Y C 0.464 176.366 175.900 0.002 0.000 0.980 89 Y CA 1.479 59.581 58.100 0.003 0.000 1.845 89 Y CB -1.199 37.263 38.460 0.004 0.000 1.177 89 Y HN 0.398 nan 8.280 nan 0.000 0.460 90 E N 1.059 121.332 120.200 0.122 0.000 2.158 90 E HA 0.499 4.849 4.350 -0.000 0.000 0.271 90 E C -0.307 176.317 176.600 0.040 0.000 0.911 90 E CA -0.622 55.824 56.400 0.077 0.000 0.767 90 E CB 1.850 31.595 29.700 0.076 0.000 1.120 90 E HN 0.004 nan 8.360 nan 0.000 0.405 91 V N 2.970 122.900 119.914 0.026 0.000 2.585 91 V HA 0.080 4.200 4.120 -0.000 0.000 0.296 91 V C 0.586 176.691 176.094 0.019 0.000 1.035 91 V CA -0.149 62.156 62.300 0.010 0.000 1.084 91 V CB 0.640 32.463 31.823 -0.000 0.000 0.953 91 V HN 0.421 nan 8.190 nan 0.000 0.483 92 V N 3.629 123.556 119.914 0.022 0.000 2.786 92 V HA 0.575 4.695 4.120 -0.000 0.000 0.326 92 V C 0.434 176.549 176.094 0.035 0.000 1.185 92 V CA 0.026 62.346 62.300 0.033 0.000 1.355 92 V CB 0.689 32.542 31.823 0.050 0.000 1.275 92 V HN 1.017 nan 8.190 nan 0.000 0.611 93 G N 0.613 109.425 108.800 0.019 0.000 2.643 93 G HA2 0.670 4.630 3.960 -0.000 0.000 0.305 93 G HA3 0.670 4.630 3.960 -0.000 0.000 0.305 93 G C -1.052 173.857 174.900 0.015 0.000 1.387 93 G CA -0.768 44.344 45.100 0.019 0.000 0.982 93 G HN 0.166 nan 8.290 nan 0.000 0.501 94 K N 0.955 121.367 120.400 0.020 0.000 2.920 94 K HA 0.462 4.782 4.320 -0.000 0.000 0.175 94 K C -0.431 176.181 176.600 0.020 0.000 1.099 94 K CA -0.563 55.735 56.287 0.018 0.000 0.939 94 K CB 0.416 32.927 32.500 0.018 0.000 1.148 94 K HN 0.664 nan 8.250 nan 0.000 0.613 95 S N 0.822 116.533 115.700 0.018 0.000 2.547 95 S HA 0.734 5.203 4.470 -0.000 0.000 0.281 95 S C -0.906 173.705 174.600 0.019 0.000 1.118 95 S CA -1.008 57.203 58.200 0.019 0.000 0.947 95 S CB 2.194 65.406 63.200 0.021 0.000 1.053 95 S HN 0.348 nan 8.310 nan 0.000 0.482 96 R N 1.487 122.000 120.500 0.021 0.000 2.664 96 R HA 0.662 5.001 4.340 -0.000 0.000 0.286 96 R C -2.974 173.342 176.300 0.026 0.000 0.967 96 R CA -1.982 54.132 56.100 0.024 0.000 0.933 96 R CB 0.899 31.213 30.300 0.023 0.000 1.146 96 R HN 0.424 nan 8.270 nan 0.000 0.468 97 P HA 0.175 nan 4.420 nan 0.000 0.225 97 P C -0.945 176.377 177.300 0.037 0.000 1.768 97 P CA 0.047 63.170 63.100 0.038 0.000 0.943 97 P CB 0.329 32.056 31.700 0.046 0.000 1.936 98 S N 0.752 116.470 115.700 0.031 0.000 2.560 98 S HA -0.002 4.468 4.470 -0.000 0.000 0.276 98 S C 0.495 175.112 174.600 0.029 0.000 1.350 98 S CA -0.078 58.137 58.200 0.025 0.000 1.024 98 S CB 0.173 63.386 63.200 0.022 0.000 0.864 98 S HN 0.154 nan 8.310 nan 0.000 0.536 99 L N 4.300 125.534 121.223 0.019 0.000 2.331 99 L HA 0.380 4.720 4.340 -0.000 0.000 0.278 99 L C -1.517 175.368 176.870 0.025 0.000 1.106 99 L CA -0.992 53.859 54.840 0.019 0.000 0.824 99 L CB 0.334 42.393 42.059 0.000 0.000 1.142 99 L HN 0.482 nan 8.230 nan 0.000 0.443 100 P HA 0.322 nan 4.420 nan 0.000 0.289 100 P C 0.004 177.323 177.300 0.032 0.000 1.300 100 P CA -0.628 62.494 63.100 0.036 0.000 0.828 100 P CB 1.252 32.982 31.700 0.050 0.000 1.235 101 E N 0.210 120.426 120.200 0.026 0.000 1.992 101 E HA -0.157 4.193 4.350 -0.000 0.000 0.202 101 E C -0.003 176.615 176.600 0.031 0.000 1.007 101 E CA 1.522 57.934 56.400 0.021 0.000 0.857 101 E CB -0.122 29.585 29.700 0.011 0.000 0.796 101 E HN 0.418 nan 8.360 nan 0.000 0.486 102 R N 0.430 120.949 120.500 0.032 0.000 2.538 102 R HA 0.369 4.709 4.340 -0.000 0.000 0.292 102 R C -0.719 175.614 176.300 0.056 0.000 1.008 102 R CA -0.394 55.733 56.100 0.046 0.000 0.896 102 R CB -0.071 30.239 30.300 0.016 0.000 1.187 102 R HN 0.220 nan 8.270 nan 0.000 0.440 103 I N 0.283 120.912 120.570 0.097 0.000 2.294 103 I HA 0.320 4.490 4.170 -0.000 0.000 0.295 103 I C -0.504 175.668 176.117 0.091 0.000 1.098 103 I CA -0.637 60.730 61.300 0.112 0.000 1.277 103 I CB 0.393 38.493 38.000 0.167 0.000 1.434 103 I HN 0.583 nan 8.210 nan 0.000 0.498 104 D N 4.864 125.289 120.400 0.041 0.000 2.387 104 D HA 0.100 4.740 4.640 -0.000 0.000 0.251 104 D C -0.175 176.132 176.300 0.011 0.000 1.141 104 D CA -0.653 53.344 54.000 -0.004 0.000 0.987 104 D CB 0.467 41.247 40.800 -0.033 0.000 1.116 104 D HN 0.808 nan 8.370 nan 0.000 0.491 105 N N -0.702 117.988 118.700 -0.017 0.000 2.580 105 N HA -0.195 4.545 4.740 -0.000 0.000 0.301 105 N C 0.180 175.684 175.510 -0.010 0.000 1.276 105 N CA 1.222 54.264 53.050 -0.012 0.000 0.711 105 N CB -1.385 37.096 38.487 -0.009 0.000 0.978 105 N HN 0.602 nan 8.380 nan 0.000 0.538 106 V N -3.053 116.862 119.914 0.002 0.000 6.331 106 V HA 0.130 4.250 4.120 -0.000 0.000 0.086 106 V C 0.913 177.017 176.094 0.015 0.000 1.014 106 V CA -0.181 62.092 62.300 -0.045 0.000 0.611 106 V CB -0.572 31.226 31.823 -0.041 0.000 0.828 106 V HN 0.335 nan 8.190 nan 0.000 0.727 107 L N 1.797 123.112 121.223 0.153 0.000 2.468 107 L HA 0.502 4.842 4.340 -0.000 0.000 0.253 107 L C -0.186 176.843 176.870 0.264 0.000 1.237 107 L CA -0.101 54.862 54.840 0.204 0.000 0.823 107 L CB 0.499 42.722 42.059 0.274 0.000 1.124 107 L HN 0.254 nan 8.230 nan 0.000 0.504 108 V N 0.357 120.370 119.914 0.165 0.000 2.407 108 V HA 0.129 4.249 4.120 -0.000 0.000 0.291 108 V C 0.008 176.182 176.094 0.133 0.000 1.018 108 V CA -0.773 61.626 62.300 0.165 0.000 0.842 108 V CB 1.490 33.353 31.823 0.065 0.000 0.996 108 V HN 0.900 nan 8.190 nan 0.000 0.426 109 C N 8.882 128.390 119.300 0.347 0.000 2.634 109 C HA 0.185 4.644 4.460 -0.000 0.000 0.417 109 C C 0.208 175.195 174.990 -0.005 0.000 1.334 109 C CA -0.278 58.881 59.018 0.234 0.000 1.829 109 C CB 0.553 28.507 27.740 0.357 0.000 2.665 109 C HN 0.869 nan 8.230 nan 0.000 0.614 110 P HA -0.059 nan 4.420 nan 0.000 0.220 110 P C 0.187 177.282 177.300 -0.342 0.000 1.154 110 P CA 0.756 63.603 63.100 -0.420 0.000 0.830 110 P CB -0.244 30.925 31.700 -0.885 0.000 0.803 111 N N 1.268 119.781 118.700 -0.312 0.000 2.406 111 N HA -0.015 4.725 4.740 -0.000 0.000 0.269 111 N C 1.172 176.761 175.510 0.132 0.000 1.210 111 N CA 0.274 53.301 53.050 -0.038 0.000 0.966 111 N CB 0.306 38.865 38.487 0.120 0.000 1.293 111 N HN -0.081 nan 8.380 nan 0.000 0.491 112 S N 3.862 119.610 115.700 0.080 0.000 2.359 112 S HA -0.259 4.210 4.470 -0.000 0.000 0.223 112 S C 1.646 176.322 174.600 0.126 0.000 1.039 112 S CA 2.000 60.236 58.200 0.060 0.000 1.042 112 S CB -0.248 62.941 63.200 -0.019 0.000 0.915 112 S HN 0.846 nan 8.310 nan 0.000 0.439 113 N N 0.564 119.332 118.700 0.114 0.000 2.289 113 N HA -0.076 4.663 4.740 -0.000 0.000 0.184 113 N C 0.800 176.403 175.510 0.156 0.000 1.016 113 N CA 1.012 54.130 53.050 0.112 0.000 0.872 113 N CB -0.929 37.608 38.487 0.085 0.000 0.973 113 N HN 0.479 nan 8.380 nan 0.000 0.433 114 c N -0.045 118.661 118.600 0.178 0.000 2.674 114 c HA -0.029 4.540 4.570 -0.000 0.000 0.405 114 c C 1.655 175.784 174.090 0.066 0.000 1.285 114 c CA -0.286 56.103 56.329 0.100 0.000 1.845 114 c CB -0.986 41.558 42.510 0.057 0.000 2.689 114 c HN 0.583 nan 8.230 nan 0.000 0.643 115 I N 3.557 124.087 120.570 -0.067 0.000 3.864 115 I HA 0.119 4.288 4.170 -0.000 0.000 0.326 115 I C 1.681 177.561 176.117 -0.395 0.000 1.444 115 I CA 0.748 61.969 61.300 -0.132 0.000 1.195 115 I CB -0.069 37.858 38.000 -0.123 0.000 1.124 115 I HN 0.776 nan 8.210 nan 0.000 0.407 116 S N -1.266 114.076 115.700 -0.597 0.000 2.593 116 S HA 0.048 4.518 4.470 -0.000 0.000 0.217 116 S C 1.068 175.360 174.600 -0.513 0.000 0.966 116 S CA 0.521 58.293 58.200 -0.712 0.000 0.914 116 S CB -0.504 62.427 63.200 -0.449 0.000 0.776 116 S HN 0.658 nan 8.310 nan 0.000 0.523 117 H N 0.088 119.076 119.070 -0.137 0.000 1.955 117 H HA 0.580 5.135 4.556 -0.000 0.000 0.196 117 H C 1.999 177.278 175.328 -0.082 0.000 0.891 117 H CA -0.027 55.972 56.048 -0.083 0.000 1.001 117 H CB -1.128 28.610 29.762 -0.039 0.000 1.195 117 H HN 0.260 nan 8.280 nan 0.000 0.384 118 A N 1.159 124.127 122.820 0.248 0.000 2.159 118 A HA -0.173 4.147 4.320 -0.000 0.000 0.222 118 A C 0.751 178.342 177.584 0.010 0.000 1.163 118 A CA 1.601 53.676 52.037 0.064 0.000 0.664 118 A CB -0.509 18.523 19.000 0.054 0.000 0.803 118 A HN 0.467 nan 8.150 nan 0.000 0.470 119 E N -1.540 118.651 120.200 -0.016 0.000 2.281 119 E HA 0.273 4.622 4.350 -0.000 0.000 0.262 119 E C -1.958 174.616 176.600 -0.042 0.000 0.933 119 E CA -2.036 54.338 56.400 -0.044 0.000 0.809 119 E CB 1.023 30.675 29.700 -0.080 0.000 1.242 119 E HN 0.005 nan 8.360 nan 0.000 0.418 120 P HA -0.080 nan 4.420 nan 0.000 0.229 120 P C 0.915 178.198 177.300 -0.028 0.000 1.150 120 P CA 0.596 63.682 63.100 -0.024 0.000 0.765 120 P CB -0.212 31.478 31.700 -0.017 0.000 0.783 121 V N -2.180 117.702 119.914 -0.052 0.000 2.999 121 V HA 0.155 4.275 4.120 -0.000 0.000 0.307 121 V C 0.737 176.807 176.094 -0.040 0.000 1.084 121 V CA -0.288 61.983 62.300 -0.050 0.000 1.155 121 V CB -0.137 31.610 31.823 -0.126 0.000 0.975 121 V HN -0.058 nan 8.190 nan 0.000 0.490 122 S N 2.163 117.864 115.700 0.002 0.000 2.646 122 S HA 0.629 5.099 4.470 -0.000 0.000 0.273 122 S C 0.380 174.982 174.600 0.003 0.000 1.168 122 S CA -0.085 58.114 58.200 -0.002 0.000 1.013 122 S CB 1.046 64.248 63.200 0.003 0.000 1.098 122 S HN 1.317 nan 8.310 nan 0.000 0.544 123 S N -0.441 115.236 115.700 -0.039 0.000 2.726 123 S HA 0.839 5.309 4.470 -0.000 0.000 0.308 123 S C -0.651 173.797 174.600 -0.253 0.000 1.115 123 S CA -0.739 57.373 58.200 -0.147 0.000 0.965 123 S CB 1.569 64.667 63.200 -0.171 0.000 1.145 123 S HN 0.712 nan 8.310 nan 0.000 0.532 124 S N 0.168 115.502 115.700 -0.611 0.000 2.551 124 S HA 0.450 4.920 4.470 -0.000 0.000 0.325 124 S C -2.098 172.096 174.600 -0.676 0.000 0.963 124 S CA -0.794 57.112 58.200 -0.489 0.000 0.876 124 S CB -0.386 62.652 63.200 -0.269 0.000 1.132 124 S HN 0.586 nan 8.310 nan 0.000 0.458 125 F N 2.934 122.891 119.950 0.013 0.000 2.495 125 F HA 0.773 5.300 4.527 -0.000 0.000 0.327 125 F C 0.690 176.500 175.800 0.015 0.000 1.103 125 F CA -0.731 57.281 58.000 0.020 0.000 0.949 125 F CB 1.861 40.887 39.000 0.044 0.000 1.142 125 F HN 0.704 nan 8.300 nan 0.000 0.457 126 A N 2.670 125.591 122.820 0.168 0.000 2.409 126 A HA 0.594 4.914 4.320 -0.000 0.000 0.267 126 A C -0.440 177.203 177.584 0.099 0.000 1.127 126 A CA -0.498 51.596 52.037 0.094 0.000 0.795 126 A CB 0.034 19.065 19.000 0.051 0.000 1.061 126 A HN 0.584 nan 8.150 nan 0.000 0.502 127 V N 3.496 123.454 119.914 0.074 0.000 2.509 127 V HA 0.681 4.800 4.120 -0.000 0.000 0.284 127 V C 0.541 176.652 176.094 0.028 0.000 1.047 127 V CA -0.371 61.962 62.300 0.056 0.000 0.952 127 V CB 0.918 32.774 31.823 0.055 0.000 0.988 127 V HN 0.999 nan 8.190 nan 0.000 0.469 128 R N 2.168 122.675 120.500 0.011 0.000 2.687 128 R HA 0.306 4.646 4.340 -0.000 0.000 0.265 128 R C -1.489 174.794 176.300 -0.028 0.000 1.048 128 R CA -0.871 55.226 56.100 -0.004 0.000 0.884 128 R CB 1.795 32.097 30.300 0.004 0.000 1.258 128 R HN 0.608 nan 8.270 nan 0.000 0.469 129 K N 3.567 123.945 120.400 -0.036 0.000 2.264 129 K HA 0.218 4.538 4.320 -0.000 0.000 0.277 129 K C 0.373 176.944 176.600 -0.048 0.000 1.067 129 K CA -0.041 56.212 56.287 -0.058 0.000 0.900 129 K CB 1.235 33.702 32.500 -0.055 0.000 1.124 129 K HN 0.593 nan 8.250 nan 0.000 0.469 130 R N 2.231 122.698 120.500 -0.055 0.000 2.062 130 R HA 0.050 4.389 4.340 -0.000 0.000 0.213 130 R C 0.993 177.271 176.300 -0.038 0.000 1.214 130 R CA 1.684 57.760 56.100 -0.039 0.000 0.951 130 R CB 0.047 30.327 30.300 -0.033 0.000 0.804 130 R HN 0.664 nan 8.270 nan 0.000 0.473 131 A N -0.558 122.237 122.820 -0.041 0.000 2.522 131 A HA 0.210 4.530 4.320 -0.000 0.000 0.204 131 A C 1.161 178.722 177.584 -0.039 0.000 1.826 131 A CA 0.028 52.045 52.037 -0.033 0.000 1.652 131 A CB -0.361 18.626 19.000 -0.022 0.000 1.452 131 A HN 0.485 nan 8.150 nan 0.000 0.477 132 N N -0.107 118.576 118.700 -0.029 0.000 2.396 132 N HA 0.001 4.741 4.740 -0.000 0.000 0.180 132 N C -0.690 174.794 175.510 -0.043 0.000 1.028 132 N CA 0.710 53.744 53.050 -0.026 0.000 0.893 132 N CB 0.173 38.655 38.487 -0.009 0.000 0.967 132 N HN 0.402 nan 8.380 nan 0.000 0.440 133 D N -0.716 119.650 120.400 -0.057 0.000 2.493 133 D HA 0.419 5.059 4.640 -0.000 0.000 0.239 133 D C -0.561 175.609 176.300 -0.217 0.000 1.049 133 D CA -0.586 53.342 54.000 -0.120 0.000 1.008 133 D CB 1.968 42.780 40.800 0.019 0.000 1.398 133 D HN -0.137 nan 8.370 nan 0.000 0.513 134 I N -0.087 120.175 120.570 -0.515 0.000 2.566 134 I HA 0.754 4.923 4.170 -0.000 0.000 0.303 134 I C -0.138 175.904 176.117 -0.125 0.000 0.983 134 I CA -0.993 60.083 61.300 -0.374 0.000 1.235 134 I CB 1.638 39.337 38.000 -0.501 0.000 1.386 134 I HN 0.236 nan 8.210 nan 0.000 0.494 135 A N 5.515 128.323 122.820 -0.020 0.000 2.459 135 A HA 0.787 5.107 4.320 -0.000 0.000 0.296 135 A C -1.022 176.598 177.584 0.060 0.000 1.039 135 A CA -0.520 51.552 52.037 0.059 0.000 0.698 135 A CB 1.250 20.273 19.000 0.039 0.000 1.261 135 A HN 0.663 nan 8.150 nan 0.000 0.405 136 L N 1.306 122.581 121.223 0.087 0.000 2.344 136 L HA 0.634 4.974 4.340 -0.000 0.000 0.272 136 L C 0.308 177.267 176.870 0.148 0.000 1.035 136 L CA -0.665 54.238 54.840 0.105 0.000 0.807 136 L CB 1.734 43.845 42.059 0.086 0.000 1.237 136 L HN 0.725 nan 8.230 nan 0.000 0.442 137 K N 1.281 121.790 120.400 0.181 0.000 2.413 137 K HA 0.323 4.643 4.320 -0.000 0.000 0.257 137 K C -1.327 175.441 176.600 0.282 0.000 0.946 137 K CA -0.581 55.825 56.287 0.199 0.000 0.823 137 K CB 1.717 34.284 32.500 0.111 0.000 1.109 137 K HN 0.678 nan 8.250 nan 0.000 0.427 138 C N 6.207 125.736 119.300 0.382 0.000 2.555 138 C HA 0.109 4.569 4.460 -0.000 0.000 0.385 138 C C 1.709 176.757 174.990 0.095 0.000 1.296 138 C CA -0.274 58.948 59.018 0.339 0.000 1.757 138 C CB -0.705 27.303 27.740 0.447 0.000 2.445 138 C HN 1.056 nan 8.230 nan 0.000 0.571 139 K N 4.502 124.856 120.400 -0.077 0.000 2.074 139 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 139 K C 1.047 177.552 176.600 -0.158 0.000 1.048 139 K CA 2.079 58.270 56.287 -0.160 0.000 0.926 139 K CB -0.455 31.864 32.500 -0.302 0.000 0.713 139 K HN 0.759 nan 8.250 nan 0.000 0.444 140 Y N 1.956 122.225 120.300 -0.052 0.000 2.014 140 Y HA -0.224 4.326 4.550 -0.000 0.000 0.270 140 Y C 2.392 178.290 175.900 -0.004 0.000 1.145 140 Y CA 1.258 59.332 58.100 -0.043 0.000 1.106 140 Y CB -0.713 37.699 38.460 -0.080 0.000 0.968 140 Y HN 0.452 nan 8.280 nan 0.000 0.484 141 c N -0.459 118.265 118.600 0.206 0.000 2.285 141 c HA 0.445 5.014 4.570 -0.000 0.000 0.361 141 c C 0.720 174.886 174.090 0.127 0.000 1.361 141 c CA -0.984 55.435 56.329 0.150 0.000 1.775 141 c CB -1.826 40.778 42.510 0.156 0.000 2.409 141 c HN 0.517 nan 8.230 nan 0.000 0.572 142 E N 0.132 120.388 120.200 0.093 0.000 2.864 142 E HA -0.251 4.099 4.350 -0.000 0.000 0.262 142 E C 0.392 177.044 176.600 0.087 0.000 1.227 142 E CA 1.327 57.770 56.400 0.071 0.000 0.706 142 E CB -0.496 29.231 29.700 0.046 0.000 1.340 142 E HN 0.711 nan 8.360 nan 0.000 0.443 143 K N 0.693 121.176 120.400 0.139 0.000 2.270 143 K HA 0.215 4.535 4.320 -0.000 0.000 0.276 143 K C 0.142 176.842 176.600 0.168 0.000 1.023 143 K CA -0.088 56.286 56.287 0.145 0.000 0.955 143 K CB 1.081 33.743 32.500 0.270 0.000 0.975 143 K HN 0.105 nan 8.250 nan 0.000 0.471 144 E N 2.854 123.088 120.200 0.058 0.000 2.916 144 E HA 0.189 4.539 4.350 -0.000 0.000 0.217 144 E C -1.027 175.589 176.600 0.026 0.000 1.100 144 E CA -0.327 56.116 56.400 0.072 0.000 0.891 144 E CB 0.012 29.729 29.700 0.028 0.000 1.311 144 E HN 0.270 nan 8.360 nan 0.000 0.421 145 F N 0.885 120.842 119.950 0.012 0.000 2.444 145 F HA 0.186 4.713 4.527 0.000 0.000 0.331 145 F C 1.255 177.044 175.800 -0.018 0.000 1.167 145 F CA -0.025 57.967 58.000 -0.014 0.000 1.262 145 F CB 1.036 40.008 39.000 -0.046 0.000 1.196 145 F HN 0.157 nan 8.300 nan 0.000 0.583 146 S N 1.321 117.132 115.700 0.185 0.000 2.573 146 S HA -0.078 4.392 4.470 -0.000 0.000 0.277 146 S C 1.232 175.906 174.600 0.123 0.000 1.346 146 S CA -0.416 57.865 58.200 0.136 0.000 1.034 146 S CB 0.192 63.462 63.200 0.116 0.000 0.879 146 S HN 0.744 nan 8.310 nan 0.000 0.528 147 H N 2.235 121.295 119.070 -0.016 0.000 2.568 147 H HA 0.080 4.636 4.556 -0.000 0.000 0.275 147 H C 0.480 175.773 175.328 -0.058 0.000 1.028 147 H CA 0.787 56.803 56.048 -0.054 0.000 1.173 147 H CB -0.196 29.524 29.762 -0.070 0.000 1.335 147 H HN 0.402 nan 8.280 nan 0.000 0.614 148 N N 0.554 119.096 118.700 -0.263 0.000 2.607 148 N HA -0.060 4.679 4.740 -0.000 0.000 0.207 148 N C 2.196 177.618 175.510 -0.146 0.000 1.040 148 N CA 1.540 54.410 53.050 -0.300 0.000 0.947 148 N CB -0.111 38.244 38.487 -0.219 0.000 1.293 148 N HN 0.295 nan 8.380 nan 0.000 0.446 149 V N 0.533 120.408 119.914 -0.064 0.000 2.944 149 V HA -0.054 4.066 4.120 -0.000 0.000 0.265 149 V C 1.280 177.289 176.094 -0.141 0.000 1.125 149 V CA 0.868 63.137 62.300 -0.051 0.000 1.145 149 V CB -1.427 30.437 31.823 0.069 0.000 0.725 149 V HN -0.040 nan 8.190 nan 0.000 0.510 150 V N 3.968 123.772 119.914 -0.184 0.000 2.159 150 V HA 0.392 4.512 4.120 -0.000 0.000 0.296 150 V C 0.123 176.095 176.094 -0.202 0.000 1.762 150 V CA 0.603 62.730 62.300 -0.289 0.000 1.708 150 V CB -1.342 30.226 31.823 -0.425 0.000 1.484 150 V HN 0.680 nan 8.190 nan 0.000 0.512 151 L N -0.784 120.352 121.223 -0.145 0.000 2.502 151 L HA 1.013 5.353 4.340 -0.000 0.000 0.253 151 L C -0.507 176.322 176.870 -0.068 0.000 1.070 151 L CA -1.065 53.724 54.840 -0.085 0.000 0.871 151 L CB 2.188 44.211 42.059 -0.059 0.000 1.487 151 L HN 0.032 nan 8.230 nan 0.000 0.408 152 A N 2.633 125.428 122.820 -0.042 0.000 2.582 152 A HA 0.451 4.770 4.320 -0.000 0.000 0.336 152 A C -0.403 177.165 177.584 -0.027 0.000 1.445 152 A CA -0.616 51.400 52.037 -0.034 0.000 0.997 152 A CB -0.709 18.277 19.000 -0.024 0.000 1.148 152 A HN 0.806 nan 8.150 nan 0.000 0.514 153 N N 0.000 118.683 118.700 -0.029 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 153 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667