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 3o0r_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPPY LAASPGETIT INcRASKSIR KYLAWYQEKP GKTNKLLIYS DATA SEQUENCE GSTLQFGIPS RFSGSGSGTE FTLTISSLEP EDFAMYYcQQ HNEYPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.281 176.300 -0.032 0.000 2.045 1 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 1 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 2 I N 0.090 120.634 120.570 -0.044 0.000 2.465 2 I HA 0.561 4.729 4.170 -0.002 0.000 0.291 2 I C -1.057 175.039 176.117 -0.036 0.000 1.014 2 I CA -0.310 60.971 61.300 -0.031 0.000 1.093 2 I CB 1.520 39.502 38.000 -0.029 0.000 1.267 2 I HN 0.243 nan 8.210 nan 0.000 0.431 3 Q N 5.755 125.544 119.800 -0.017 0.000 2.309 3 Q HA 0.603 4.941 4.340 -0.002 0.000 0.264 3 Q C -1.445 174.554 176.000 -0.003 0.000 1.008 3 Q CA -0.980 54.818 55.803 -0.009 0.000 0.853 3 Q CB 2.419 31.159 28.738 0.004 0.000 1.314 3 Q HN 0.775 nan 8.270 nan 0.000 0.448 4 M N 2.381 121.982 119.600 0.000 0.000 2.268 4 M HA 0.333 4.812 4.480 -0.002 0.000 0.344 4 M C -1.028 175.293 176.300 0.034 0.000 1.106 4 M CA -0.004 55.298 55.300 0.002 0.000 1.010 4 M CB 2.194 34.785 32.600 -0.016 0.000 1.649 4 M HN 0.827 nan 8.290 nan 0.000 0.443 5 T N 1.534 116.114 114.554 0.044 0.000 2.840 5 T HA 0.587 4.935 4.350 -0.002 0.000 0.287 5 T C -0.718 174.030 174.700 0.080 0.000 0.991 5 T CA -0.984 61.153 62.100 0.062 0.000 0.964 5 T CB 1.023 69.924 68.868 0.054 0.000 0.954 5 T HN 0.681 nan 8.240 nan 0.000 0.438 6 Q N 1.920 121.781 119.800 0.101 0.000 2.227 6 Q HA 0.705 5.043 4.340 -0.002 0.000 0.245 6 Q C -0.473 175.596 176.000 0.116 0.000 0.926 6 Q CA -0.945 54.939 55.803 0.135 0.000 0.895 6 Q CB 1.775 30.620 28.738 0.178 0.000 1.230 6 Q HN 0.936 nan 8.270 nan 0.000 0.450 7 S N 0.615 116.387 115.700 0.119 0.000 2.541 7 S HA 0.641 5.109 4.470 -0.002 0.000 0.271 7 S C -2.797 171.838 174.600 0.058 0.000 1.133 7 S CA -1.406 56.836 58.200 0.069 0.000 0.876 7 S CB 1.851 65.079 63.200 0.047 0.000 1.105 7 S HN 0.372 nan 8.310 nan 0.000 0.470 8 P HA 0.439 nan 4.420 nan 0.000 0.279 8 P C -2.226 175.069 177.300 -0.007 0.000 1.276 8 P CA -1.593 61.484 63.100 -0.039 0.000 0.801 8 P CB -0.060 31.556 31.700 -0.139 0.000 1.127 9 P HA -0.112 nan 4.420 nan 0.000 0.215 9 P C 0.051 177.434 177.300 0.137 0.000 1.157 9 P CA 1.838 64.981 63.100 0.072 0.000 0.874 9 P CB -0.332 31.425 31.700 0.094 0.000 0.790 10 Y N -2.669 117.664 120.300 0.055 0.000 2.609 10 Y HA 0.770 5.318 4.550 -0.003 0.000 0.342 10 Y C -1.392 174.553 175.900 0.075 0.000 1.058 10 Y CA -2.021 56.120 58.100 0.069 0.000 1.055 10 Y CB 0.937 39.429 38.460 0.053 0.000 1.292 10 Y HN -0.223 nan 8.280 nan 0.000 0.476 11 L N 2.414 123.745 121.223 0.181 0.000 2.482 11 L HA 0.910 5.248 4.340 -0.002 0.000 0.263 11 L C -1.456 175.589 176.870 0.291 0.000 0.957 11 L CA -0.937 53.963 54.840 0.101 0.000 0.836 11 L CB 1.927 44.020 42.059 0.056 0.000 1.324 11 L HN 1.059 nan 8.230 nan 0.000 0.406 12 A N 3.514 126.502 122.820 0.280 0.000 2.305 12 A HA 1.015 5.334 4.320 -0.002 0.000 0.322 12 A C -0.478 177.253 177.584 0.245 0.000 1.187 12 A CA 0.287 52.508 52.037 0.306 0.000 0.825 12 A CB 1.025 20.226 19.000 0.334 0.000 1.164 12 A HN 1.453 nan 8.150 nan 0.000 0.498 13 A N 1.237 124.244 122.820 0.311 0.000 2.567 13 A HA 0.865 5.184 4.320 -0.002 0.000 0.289 13 A C -0.221 177.535 177.584 0.288 0.000 1.177 13 A CA -0.461 51.739 52.037 0.271 0.000 0.694 13 A CB 0.979 20.117 19.000 0.230 0.000 1.292 13 A HN 0.926 nan 8.150 nan 0.000 0.425 14 S N 0.907 116.738 115.700 0.218 0.000 2.578 14 S HA 0.710 5.178 4.470 -0.002 0.000 0.301 14 S C -2.749 172.003 174.600 0.252 0.000 1.091 14 S CA -1.086 57.219 58.200 0.176 0.000 1.032 14 S CB 1.360 64.602 63.200 0.070 0.000 1.064 14 S HN 0.490 nan 8.310 nan 0.000 0.508 15 P HA 0.199 nan 4.420 nan 0.000 0.265 15 P C 0.857 178.205 177.300 0.080 0.000 1.193 15 P CA 0.979 64.196 63.100 0.195 0.000 0.765 15 P CB 0.223 32.014 31.700 0.152 0.000 0.823 16 G N 1.617 110.434 108.800 0.030 0.000 2.234 16 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.235 16 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.235 16 G C 0.158 175.047 174.900 -0.018 0.000 0.997 16 G CA -0.258 44.840 45.100 -0.004 0.000 0.623 16 G HN 0.545 nan 8.290 nan 0.000 0.514 17 E N 0.500 120.697 120.200 -0.004 0.000 2.369 17 E HA 0.524 4.872 4.350 -0.002 0.000 0.255 17 E C -0.219 176.342 176.600 -0.065 0.000 1.172 17 E CA 0.141 56.530 56.400 -0.019 0.000 0.932 17 E CB 0.607 30.315 29.700 0.014 0.000 1.040 17 E HN 0.130 nan 8.360 nan 0.000 0.454 18 T N 1.536 116.048 114.554 -0.070 0.000 2.794 18 T HA 0.481 4.830 4.350 -0.002 0.000 0.280 18 T C -0.362 174.278 174.700 -0.100 0.000 0.987 18 T CA -0.601 61.435 62.100 -0.107 0.000 0.993 18 T CB 0.325 69.135 68.868 -0.097 0.000 0.939 18 T HN 0.330 nan 8.240 nan 0.000 0.449 19 I N 0.038 120.523 120.570 -0.141 0.000 2.785 19 I HA 0.898 5.066 4.170 -0.002 0.000 0.302 19 I C -0.244 175.775 176.117 -0.163 0.000 1.069 19 I CA -0.898 60.327 61.300 -0.126 0.000 1.045 19 I CB 2.248 40.177 38.000 -0.118 0.000 1.236 19 I HN 0.570 nan 8.210 nan 0.000 0.429 20 T N 5.017 119.492 114.554 -0.132 0.000 2.952 20 T HA 0.796 5.145 4.350 -0.002 0.000 0.305 20 T C -0.693 173.935 174.700 -0.119 0.000 1.064 20 T CA -0.610 61.398 62.100 -0.153 0.000 1.008 20 T CB 0.956 69.745 68.868 -0.131 0.000 1.078 20 T HN 0.963 nan 8.240 nan 0.000 0.459 21 I N 1.312 121.789 120.570 -0.155 0.000 2.740 21 I HA 0.735 4.904 4.170 -0.002 0.000 0.303 21 I C -0.857 175.300 176.117 0.067 0.000 1.044 21 I CA -1.314 59.955 61.300 -0.053 0.000 1.064 21 I CB 2.166 40.135 38.000 -0.052 0.000 1.249 21 I HN 0.595 nan 8.210 nan 0.000 0.433 22 N N 2.625 121.430 118.700 0.176 0.000 2.370 22 N HA 0.663 5.402 4.740 -0.002 0.000 0.303 22 N C -1.532 174.190 175.510 0.353 0.000 1.103 22 N CA -0.553 52.644 53.050 0.245 0.000 0.848 22 N CB 2.148 40.718 38.487 0.138 0.000 1.235 22 N HN 0.728 nan 8.380 nan 0.000 0.496 23 c N 1.931 120.750 118.600 0.366 0.000 2.516 23 c HA 0.604 5.172 4.570 -0.002 0.000 0.338 23 c C -0.840 173.388 174.090 0.230 0.000 1.132 23 c CA -0.714 55.751 56.329 0.227 0.000 1.310 23 c CB -0.055 42.477 42.510 0.036 0.000 1.898 23 c HN 0.969 nan 8.230 nan 0.000 0.452 24 R N 4.617 125.206 120.500 0.148 0.000 2.589 24 R HA 0.850 5.189 4.340 -0.002 0.000 0.293 24 R C -0.697 175.661 176.300 0.097 0.000 0.963 24 R CA -0.098 56.090 56.100 0.147 0.000 0.905 24 R CB 1.551 31.911 30.300 0.099 0.000 1.144 24 R HN 0.903 nan 8.270 nan 0.000 0.459 25 A N 2.179 125.069 122.820 0.116 0.000 2.317 25 A HA 0.311 4.629 4.320 -0.002 0.000 0.327 25 A C 0.959 178.574 177.584 0.052 0.000 1.178 25 A CA -0.283 51.792 52.037 0.062 0.000 0.817 25 A CB 1.358 20.400 19.000 0.070 0.000 1.189 25 A HN 1.054 nan 8.150 nan 0.000 0.489 26 S N 1.601 117.318 115.700 0.029 0.000 2.402 26 S HA -0.166 4.302 4.470 -0.002 0.000 0.233 26 S C 0.714 175.329 174.600 0.025 0.000 1.030 26 S CA 1.756 59.970 58.200 0.023 0.000 1.003 26 S CB -0.614 62.593 63.200 0.013 0.000 0.813 26 S HN 1.015 nan 8.310 nan 0.000 0.477 27 K N 0.132 120.548 120.400 0.028 0.000 2.495 27 K HA 0.657 4.976 4.320 -0.002 0.000 0.268 27 K C -0.607 176.020 176.600 0.045 0.000 1.008 27 K CA -0.612 55.693 56.287 0.030 0.000 0.882 27 K CB 1.064 33.577 32.500 0.022 0.000 1.443 27 K HN -0.090 nan 8.250 nan 0.000 0.447 28 S N 0.416 116.142 115.700 0.043 0.000 2.537 28 S HA 0.182 4.651 4.470 -0.002 0.000 0.286 28 S C 0.617 175.257 174.600 0.068 0.000 1.299 28 S CA -0.448 57.786 58.200 0.057 0.000 1.067 28 S CB -0.475 62.749 63.200 0.039 0.000 0.864 28 S HN 0.669 nan 8.310 nan 0.000 0.494 29 I N 1.673 122.303 120.570 0.101 0.000 3.817 29 I HA 0.452 4.620 4.170 -0.002 0.000 0.325 29 I C 0.479 176.662 176.117 0.110 0.000 1.550 29 I CA -0.983 60.372 61.300 0.092 0.000 1.100 29 I CB 0.005 38.021 38.000 0.026 0.000 1.216 29 I HN 0.680 nan 8.210 nan 0.000 0.481 30 R N 2.788 123.338 120.500 0.082 0.000 3.772 30 R HA -0.289 4.050 4.340 -0.002 0.000 0.480 30 R C 0.928 177.191 176.300 -0.063 0.000 0.241 30 R CA 2.542 58.632 56.100 -0.016 0.000 1.508 30 R CB -1.210 29.065 30.300 -0.041 0.000 0.956 30 R HN 0.632 nan 8.270 nan 0.000 0.583 31 K N 0.107 120.239 120.400 -0.446 0.000 2.358 31 K HA 0.128 4.446 4.320 -0.002 0.000 0.197 31 K C -0.197 176.160 176.600 -0.405 0.000 1.025 31 K CA 0.454 56.531 56.287 -0.349 0.000 1.104 31 K CB 0.534 32.779 32.500 -0.425 0.000 0.855 31 K HN 0.377 nan 8.250 nan 0.000 0.531 32 Y N 2.079 122.268 120.300 -0.185 0.000 2.767 32 Y HA 0.305 4.854 4.550 -0.001 0.000 0.354 32 Y C -0.421 174.982 175.900 -0.828 0.000 1.292 32 Y CA -1.166 56.529 58.100 -0.675 0.000 1.749 32 Y CB 0.056 38.090 38.460 -0.710 0.000 1.841 32 Y HN 0.056 nan 8.280 nan 0.000 0.454 33 L N 1.443 122.375 121.223 -0.485 0.000 2.346 33 L HA 0.944 5.283 4.340 -0.002 0.000 0.276 33 L C -0.498 176.294 176.870 -0.130 0.000 1.006 33 L CA -0.562 53.968 54.840 -0.516 0.000 0.817 33 L CB 1.362 42.721 42.059 -1.167 0.000 1.272 33 L HN 0.305 nan 8.230 nan 0.000 0.421 34 A N 3.391 126.128 122.820 -0.138 0.000 2.386 34 A HA 0.856 5.174 4.320 -0.002 0.000 0.308 34 A C -2.055 175.306 177.584 -0.372 0.000 1.128 34 A CA -0.486 51.489 52.037 -0.104 0.000 0.789 34 A CB 0.896 19.844 19.000 -0.087 0.000 1.325 34 A HN 0.725 nan 8.150 nan 0.000 0.437 35 W N -0.510 120.625 121.300 -0.275 0.000 2.915 35 W HA 0.668 5.327 4.660 -0.001 0.000 0.337 35 W C -1.396 174.934 176.519 -0.315 0.000 1.102 35 W CA 0.025 57.281 57.345 -0.147 0.000 1.224 35 W CB 1.637 31.095 29.460 -0.004 0.000 1.416 35 W HN 0.616 nan 8.180 nan 0.000 0.503 36 Y N 0.923 121.496 120.300 0.455 0.000 2.536 36 Y HA 0.445 4.994 4.550 -0.002 0.000 0.347 36 Y C -0.099 175.943 175.900 0.236 0.000 1.000 36 Y CA -1.419 56.864 58.100 0.305 0.000 1.051 36 Y CB 2.169 40.798 38.460 0.281 0.000 1.259 36 Y HN 0.302 nan 8.280 nan 0.000 0.468 37 Q N 2.255 122.195 119.800 0.234 0.000 2.337 37 Q HA 0.349 4.688 4.340 -0.002 0.000 0.266 37 Q C -1.400 174.573 176.000 -0.044 0.000 1.023 37 Q CA -0.738 54.992 55.803 -0.122 0.000 0.829 37 Q CB 1.962 30.587 28.738 -0.188 0.000 1.306 37 Q HN 0.828 nan 8.270 nan 0.000 0.449 38 E N 4.015 124.124 120.200 -0.151 0.000 2.199 38 E HA 0.392 4.740 4.350 -0.002 0.000 0.265 38 E C -1.502 175.054 176.600 -0.073 0.000 0.882 38 E CA -0.483 55.897 56.400 -0.034 0.000 0.759 38 E CB 1.234 30.994 29.700 0.100 0.000 1.148 38 E HN 0.513 nan 8.360 nan 0.000 0.412 39 K N 4.082 124.467 120.400 -0.025 0.000 2.435 39 K HA 0.471 4.789 4.320 -0.002 0.000 0.251 39 K C -2.689 173.916 176.600 0.009 0.000 0.954 39 K CA -2.235 54.047 56.287 -0.010 0.000 0.820 39 K CB 1.922 34.422 32.500 0.000 0.000 1.292 39 K HN 0.337 nan 8.250 nan 0.000 0.436 40 P HA 0.059 nan 4.420 nan 0.000 0.271 40 P C 0.414 177.722 177.300 0.013 0.000 1.220 40 P CA 0.509 63.619 63.100 0.016 0.000 0.768 40 P CB 0.528 32.239 31.700 0.019 0.000 0.848 41 G N 1.590 110.397 108.800 0.011 0.000 2.153 41 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.252 41 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.252 41 G C -0.015 174.891 174.900 0.009 0.000 0.994 41 G CA 0.034 45.139 45.100 0.008 0.000 0.698 41 G HN 0.560 nan 8.290 nan 0.000 0.521 42 K N -0.026 120.379 120.400 0.009 0.000 2.443 42 K HA 0.609 4.927 4.320 -0.002 0.000 0.251 42 K C 0.269 176.873 176.600 0.007 0.000 0.972 42 K CA -0.331 55.962 56.287 0.011 0.000 0.833 42 K CB 1.524 34.033 32.500 0.015 0.000 1.317 42 K HN 0.194 nan 8.250 nan 0.000 0.441 43 T N 0.081 114.640 114.554 0.008 0.000 2.907 43 T HA 0.174 4.522 4.350 -0.002 0.000 0.298 43 T C 0.322 175.029 174.700 0.013 0.000 1.017 43 T CA -0.926 61.175 62.100 0.002 0.000 1.118 43 T CB 0.199 69.068 68.868 0.001 0.000 0.948 43 T HN 0.350 nan 8.240 nan 0.000 0.531 44 N N 2.154 120.854 118.700 0.001 0.000 2.232 44 N HA 0.001 4.740 4.740 -0.002 0.000 0.251 44 N C -0.185 175.378 175.510 0.088 0.000 1.242 44 N CA 0.498 53.565 53.050 0.029 0.000 0.837 44 N CB 0.188 38.636 38.487 -0.065 0.000 1.079 44 N HN 0.769 nan 8.380 nan 0.000 0.461 45 K N 2.388 122.890 120.400 0.170 0.000 2.463 45 K HA 0.311 4.630 4.320 -0.002 0.000 0.255 45 K C -0.762 176.004 176.600 0.277 0.000 0.942 45 K CA -0.604 55.786 56.287 0.172 0.000 0.814 45 K CB 0.887 33.433 32.500 0.076 0.000 1.122 45 K HN 0.418 nan 8.250 nan 0.000 0.425 46 L N 6.708 128.099 121.223 0.281 0.000 2.513 46 L HA 0.035 4.374 4.340 -0.002 0.000 0.272 46 L C 0.453 177.338 176.870 0.026 0.000 1.187 46 L CA 0.143 55.070 54.840 0.144 0.000 0.895 46 L CB 0.486 42.624 42.059 0.132 0.000 1.147 46 L HN 0.896 nan 8.230 nan 0.000 0.483 47 L N 5.551 126.753 121.223 -0.035 0.000 2.262 47 L HA 0.233 4.572 4.340 -0.002 0.000 0.197 47 L C 0.172 177.002 176.870 -0.065 0.000 1.073 47 L CA 0.408 55.179 54.840 -0.116 0.000 0.800 47 L CB 0.255 42.210 42.059 -0.174 0.000 0.987 47 L HN 0.479 nan 8.230 nan 0.000 0.470 48 I N -0.856 119.726 120.570 0.020 0.000 2.722 48 I HA 0.296 4.465 4.170 -0.002 0.000 0.295 48 I C -1.151 175.025 176.117 0.098 0.000 1.161 48 I CA -0.626 60.674 61.300 -0.000 0.000 1.032 48 I CB 2.018 40.072 38.000 0.091 0.000 1.244 48 I HN 0.017 nan 8.210 nan 0.000 0.421 49 Y N 0.725 121.041 120.300 0.027 0.000 2.665 49 Y HA 0.610 5.160 4.550 -0.001 0.000 0.336 49 Y C 0.803 176.816 175.900 0.189 0.000 1.085 49 Y CA -1.732 56.420 58.100 0.086 0.000 1.096 49 Y CB 0.926 39.351 38.460 -0.057 0.000 1.301 49 Y HN 0.559 nan 8.280 nan 0.000 0.493 50 S N 0.448 116.458 115.700 0.517 0.000 3.581 50 S HA -0.119 4.349 4.470 -0.002 0.000 0.354 50 S C 1.275 175.924 174.600 0.082 0.000 1.059 50 S CA 1.662 60.031 58.200 0.281 0.000 1.060 50 S CB -1.739 61.627 63.200 0.276 0.000 0.908 50 S HN 2.203 nan 8.310 nan 0.000 0.475 51 G N -0.107 108.770 108.800 0.128 0.000 2.708 51 G HA2 -0.403 3.555 3.960 -0.002 0.000 0.229 51 G HA3 -0.403 3.555 3.960 -0.002 0.000 0.229 51 G C 0.686 175.684 174.900 0.163 0.000 1.236 51 G CA 0.998 46.237 45.100 0.231 0.000 0.749 51 G HN 1.936 nan 8.290 nan 0.000 0.515 52 S N -1.310 114.404 115.700 0.024 0.000 2.911 52 S HA 0.459 4.928 4.470 -0.002 0.000 0.261 52 S C 0.144 174.663 174.600 -0.135 0.000 1.021 52 S CA 1.008 59.190 58.200 -0.029 0.000 1.222 52 S CB 0.843 64.031 63.200 -0.019 0.000 1.171 52 S HN 0.689 nan 8.310 nan 0.000 0.669 53 T N 3.547 117.931 114.554 -0.282 0.000 2.733 53 T HA 0.407 4.755 4.350 -0.002 0.000 0.294 53 T C -0.102 174.284 174.700 -0.524 0.000 0.956 53 T CA -0.385 61.443 62.100 -0.455 0.000 0.987 53 T CB 0.696 69.120 68.868 -0.739 0.000 0.920 53 T HN 0.349 nan 8.240 nan 0.000 0.470 54 L N 3.872 124.911 121.223 -0.307 0.000 2.490 54 L HA 0.101 4.439 4.340 -0.002 0.000 0.274 54 L C 1.009 177.722 176.870 -0.262 0.000 1.201 54 L CA -0.006 54.705 54.840 -0.215 0.000 0.869 54 L CB 0.676 42.668 42.059 -0.111 0.000 1.123 54 L HN 0.540 nan 8.230 nan 0.000 0.484 55 Q N 2.695 122.410 119.800 -0.141 0.000 2.354 55 Q HA 0.149 4.487 4.340 -0.002 0.000 0.244 55 Q C -0.716 175.210 176.000 -0.124 0.000 0.969 55 Q CA -0.390 55.353 55.803 -0.101 0.000 0.885 55 Q CB 0.879 29.640 28.738 0.040 0.000 1.241 55 Q HN 0.262 nan 8.270 nan 0.000 0.461 56 F N 0.774 120.801 119.950 0.127 0.000 2.580 56 F HA 0.050 4.575 4.527 -0.003 0.000 0.398 56 F C 1.679 177.512 175.800 0.055 0.000 1.023 56 F CA 1.410 59.457 58.000 0.078 0.000 1.188 56 F CB -0.448 38.593 39.000 0.069 0.000 1.005 56 F HN 0.808 nan 8.300 nan 0.000 0.546 57 G N 2.333 111.256 108.800 0.204 0.000 2.254 57 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.225 57 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.225 57 G C 0.112 175.065 174.900 0.087 0.000 1.003 57 G CA -0.352 44.828 45.100 0.134 0.000 0.622 57 G HN 0.465 nan 8.290 nan 0.000 0.507 58 I N 3.594 124.199 120.570 0.058 0.000 2.496 58 I HA 0.289 4.457 4.170 -0.002 0.000 0.285 58 I C -1.445 174.725 176.117 0.088 0.000 1.080 58 I CA -2.425 58.885 61.300 0.017 0.000 1.404 58 I CB 0.319 38.267 38.000 -0.087 0.000 1.403 58 I HN 0.014 nan 8.210 nan 0.000 0.539 59 P HA 0.106 nan 4.420 nan 0.000 0.275 59 P C 0.576 177.998 177.300 0.204 0.000 1.228 59 P CA -0.297 62.908 63.100 0.175 0.000 0.786 59 P CB 0.525 32.335 31.700 0.184 0.000 0.927 60 S N 1.483 117.244 115.700 0.102 0.000 2.603 60 S HA -0.105 4.364 4.470 -0.002 0.000 0.229 60 S C 1.690 176.302 174.600 0.020 0.000 0.972 60 S CA -0.000 58.237 58.200 0.061 0.000 0.935 60 S CB -0.603 62.612 63.200 0.025 0.000 0.769 60 S HN 0.491 nan 8.310 nan 0.000 0.536 61 R N 0.425 120.920 120.500 -0.009 0.000 2.152 61 R HA 0.019 4.357 4.340 -0.002 0.000 0.232 61 R C -0.507 175.614 176.300 -0.300 0.000 1.117 61 R CA 0.630 56.630 56.100 -0.167 0.000 0.981 61 R CB -0.260 29.910 30.300 -0.217 0.000 0.870 61 R HN 0.450 nan 8.270 nan 0.000 0.451 62 F N 1.089 120.980 119.950 -0.099 0.000 2.399 62 F HA 0.179 4.705 4.527 -0.002 0.000 0.342 62 F C 0.597 176.311 175.800 -0.142 0.000 1.106 62 F CA 0.216 58.133 58.000 -0.139 0.000 1.196 62 F CB 1.526 40.460 39.000 -0.110 0.000 1.163 62 F HN 0.053 nan 8.300 nan 0.000 0.547 63 S N 0.898 116.595 115.700 -0.005 0.000 2.615 63 S HA 0.937 5.406 4.470 -0.002 0.000 0.269 63 S C -0.781 173.743 174.600 -0.126 0.000 1.161 63 S CA -0.635 57.530 58.200 -0.059 0.000 0.817 63 S CB 1.699 64.858 63.200 -0.068 0.000 1.131 63 S HN 1.032 nan 8.310 nan 0.000 0.467 64 G N -0.426 108.320 108.800 -0.089 0.000 2.684 64 G HA2 0.781 4.739 3.960 -0.002 0.000 0.290 64 G HA3 0.781 4.739 3.960 -0.002 0.000 0.290 64 G C -1.157 173.753 174.900 0.017 0.000 1.425 64 G CA -0.150 44.911 45.100 -0.066 0.000 0.822 64 G HN 1.737 nan 8.290 nan 0.000 0.482 65 S N -1.309 114.444 115.700 0.089 0.000 2.552 65 S HA 0.904 5.372 4.470 -0.002 0.000 0.272 65 S C -0.453 174.184 174.600 0.061 0.000 1.150 65 S CA 0.783 59.015 58.200 0.053 0.000 0.849 65 S CB 1.451 64.641 63.200 -0.017 0.000 1.113 65 S HN 2.775 nan 8.310 nan 0.000 0.458 66 G N 1.096 109.846 108.800 -0.084 0.000 2.321 66 G HA2 0.494 4.453 3.960 -0.002 0.000 0.339 66 G HA3 0.494 4.453 3.960 -0.002 0.000 0.339 66 G C -0.710 173.854 174.900 -0.561 0.000 1.518 66 G CA 0.220 45.048 45.100 -0.453 0.000 0.994 66 G HN 2.070 nan 8.290 nan 0.000 0.668 67 S N -0.703 114.576 115.700 -0.700 0.000 2.705 67 S HA 0.980 5.448 4.470 -0.002 0.000 0.280 67 S C 1.177 175.499 174.600 -0.463 0.000 1.174 67 S CA 0.755 58.649 58.200 -0.510 0.000 0.823 67 S CB 1.361 64.441 63.200 -0.200 0.000 1.162 67 S HN 2.951 nan 8.310 nan 0.000 0.487 68 G N 0.947 109.673 108.800 -0.123 0.000 4.766 68 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.314 68 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.314 68 G C 0.872 175.821 174.900 0.082 0.000 1.427 68 G CA 1.359 46.441 45.100 -0.030 0.000 1.024 68 G HN 1.640 nan 8.290 nan 0.000 0.754 69 T N -0.190 114.357 114.554 -0.012 0.000 3.010 69 T HA 0.408 4.756 4.350 -0.002 0.000 0.253 69 T C -0.006 174.765 174.700 0.118 0.000 0.939 69 T CA 1.293 63.453 62.100 0.100 0.000 0.910 69 T CB 0.290 69.178 68.868 0.033 0.000 1.226 69 T HN 0.400 nan 8.240 nan 0.000 0.508 70 E N 0.546 120.648 120.200 -0.163 0.000 2.191 70 E HA 0.636 4.985 4.350 -0.002 0.000 0.263 70 E C -1.693 174.678 176.600 -0.383 0.000 0.881 70 E CA -0.472 55.866 56.400 -0.103 0.000 0.757 70 E CB 0.767 30.416 29.700 -0.086 0.000 1.147 70 E HN 0.192 nan 8.360 nan 0.000 0.414 71 F N 1.104 121.104 119.950 0.082 0.000 2.603 71 F HA 0.647 5.174 4.527 -0.001 0.000 0.317 71 F C 0.056 175.992 175.800 0.226 0.000 1.066 71 F CA -0.693 57.398 58.000 0.151 0.000 0.941 71 F CB 2.470 41.586 39.000 0.193 0.000 1.291 71 F HN 0.322 nan 8.300 nan 0.000 0.472 72 T N 0.181 114.970 114.554 0.393 0.000 2.916 72 T HA 0.718 5.067 4.350 -0.002 0.000 0.305 72 T C -1.659 173.015 174.700 -0.043 0.000 1.119 72 T CA -0.775 61.441 62.100 0.194 0.000 1.008 72 T CB 1.835 70.724 68.868 0.034 0.000 1.129 72 T HN 0.676 nan 8.240 nan 0.000 0.480 73 L N 1.202 122.141 121.223 -0.475 0.000 2.334 73 L HA 0.883 5.222 4.340 -0.002 0.000 0.273 73 L C -0.742 175.848 176.870 -0.466 0.000 1.013 73 L CA 0.021 54.391 54.840 -0.783 0.000 0.816 73 L CB 2.313 43.386 42.059 -1.644 0.000 1.278 73 L HN 0.951 nan 8.230 nan 0.000 0.431 74 T N 5.324 119.664 114.554 -0.356 0.000 2.886 74 T HA 0.614 4.963 4.350 -0.002 0.000 0.292 74 T C -0.621 173.885 174.700 -0.322 0.000 1.012 74 T CA -0.203 61.727 62.100 -0.283 0.000 0.982 74 T CB 1.185 69.935 68.868 -0.197 0.000 1.018 74 T HN 0.451 nan 8.240 nan 0.000 0.451 75 I N 1.706 122.053 120.570 -0.372 0.000 2.404 75 I HA 0.340 4.508 4.170 -0.002 0.000 0.293 75 I C 1.221 177.132 176.117 -0.344 0.000 0.992 75 I CA -0.449 60.559 61.300 -0.486 0.000 1.149 75 I CB 2.085 39.709 38.000 -0.627 0.000 1.315 75 I HN 0.631 nan 8.210 nan 0.000 0.446 76 S N 3.041 118.546 115.700 -0.326 0.000 2.388 76 S HA 0.040 4.509 4.470 -0.002 0.000 0.223 76 S C 0.778 175.271 174.600 -0.179 0.000 1.034 76 S CA 0.705 58.778 58.200 -0.212 0.000 0.963 76 S CB 0.196 63.290 63.200 -0.176 0.000 0.827 76 S HN 0.622 nan 8.310 nan 0.000 0.481 77 S N 0.764 116.342 115.700 -0.203 0.000 2.571 77 S HA 0.461 4.930 4.470 -0.002 0.000 0.238 77 S C -0.825 173.669 174.600 -0.176 0.000 1.153 77 S CA -0.695 57.418 58.200 -0.145 0.000 1.141 77 S CB 0.134 63.272 63.200 -0.104 0.000 1.133 77 S HN 0.404 nan 8.310 nan 0.000 0.464 78 L N 3.226 124.341 121.223 -0.180 0.000 2.506 78 L HA 0.319 4.658 4.340 -0.002 0.000 0.281 78 L C 0.661 177.444 176.870 -0.145 0.000 1.228 78 L CA 0.401 55.092 54.840 -0.248 0.000 0.850 78 L CB 0.508 42.400 42.059 -0.277 0.000 1.110 78 L HN 0.634 nan 8.230 nan 0.000 0.496 79 E N 2.443 122.539 120.200 -0.173 0.000 2.359 79 E HA 0.303 4.651 4.350 -0.002 0.000 0.266 79 E C -1.943 174.701 176.600 0.074 0.000 0.920 79 E CA -1.655 54.731 56.400 -0.023 0.000 0.788 79 E CB 2.039 31.727 29.700 -0.019 0.000 1.279 79 E HN 0.180 nan 8.360 nan 0.000 0.438 80 P HA -0.233 nan 4.420 nan 0.000 0.216 80 P C 0.428 177.913 177.300 0.308 0.000 1.154 80 P CA 1.409 64.694 63.100 0.307 0.000 0.865 80 P CB 0.154 31.947 31.700 0.156 0.000 0.789 81 E N -1.219 119.081 120.200 0.167 0.000 2.463 81 E HA -0.067 4.281 4.350 -0.002 0.000 0.191 81 E C 0.361 177.038 176.600 0.128 0.000 1.083 81 E CA 0.664 57.151 56.400 0.145 0.000 0.872 81 E CB -0.691 29.075 29.700 0.109 0.000 0.966 81 E HN 0.278 nan 8.360 nan 0.000 0.491 82 D N 0.313 120.732 120.400 0.032 0.000 2.355 82 D HA 0.048 4.687 4.640 -0.002 0.000 0.206 82 D C -0.206 176.064 176.300 -0.051 0.000 1.010 82 D CA 0.014 54.010 54.000 -0.007 0.000 0.875 82 D CB -0.128 40.539 40.800 -0.221 0.000 0.966 82 D HN 0.122 nan 8.370 nan 0.000 0.512 83 F N 1.647 121.690 119.950 0.154 0.000 2.518 83 F HA 0.337 4.862 4.527 -0.002 0.000 0.375 83 F C 0.952 176.805 175.800 0.088 0.000 1.097 83 F CA -0.152 57.930 58.000 0.135 0.000 1.108 83 F CB -0.043 39.007 39.000 0.083 0.000 1.078 83 F HN -0.168 nan 8.300 nan 0.000 0.564 84 A N 3.359 126.285 122.820 0.177 0.000 2.536 84 A HA 0.726 5.044 4.320 -0.002 0.000 0.293 84 A C -1.358 176.147 177.584 -0.133 0.000 1.119 84 A CA -1.004 51.003 52.037 -0.049 0.000 0.654 84 A CB 0.958 19.811 19.000 -0.246 0.000 1.291 84 A HN 0.471 nan 8.150 nan 0.000 0.439 85 M N 0.596 120.038 119.600 -0.262 0.000 2.233 85 M HA 0.660 5.139 4.480 -0.002 0.000 0.355 85 M C -1.864 174.068 176.300 -0.613 0.000 1.191 85 M CA 0.028 55.133 55.300 -0.324 0.000 1.101 85 M CB 0.176 32.568 32.600 -0.346 0.000 1.592 85 M HN 0.459 nan 8.290 nan 0.000 0.461 86 Y N 4.565 124.750 120.300 -0.193 0.000 2.341 86 Y HA 0.521 5.070 4.550 -0.002 0.000 0.338 86 Y C -1.358 174.501 175.900 -0.069 0.000 0.965 86 Y CA -0.358 57.726 58.100 -0.025 0.000 1.108 86 Y CB 1.008 39.568 38.460 0.168 0.000 1.180 86 Y HN 0.544 nan 8.280 nan 0.000 0.458 87 Y N 1.892 122.454 120.300 0.436 0.000 2.409 87 Y HA 0.561 5.111 4.550 -0.001 0.000 0.339 87 Y C 0.259 176.329 175.900 0.283 0.000 1.033 87 Y CA -1.661 56.639 58.100 0.333 0.000 1.094 87 Y CB 1.259 39.872 38.460 0.255 0.000 1.210 87 Y HN 0.711 nan 8.280 nan 0.000 0.456 88 c N 1.716 120.402 118.600 0.143 0.000 2.397 88 c HA 0.795 5.364 4.570 -0.002 0.000 0.343 88 c C -0.600 173.459 174.090 -0.052 0.000 1.188 88 c CA -0.740 55.353 56.329 -0.394 0.000 1.992 88 c CB 1.260 43.018 42.510 -1.254 0.000 2.358 88 c HN 0.883 nan 8.230 nan 0.000 0.518 89 Q N 1.740 121.428 119.800 -0.186 0.000 2.285 89 Q HA 0.258 4.597 4.340 -0.002 0.000 0.269 89 Q C -1.153 174.685 176.000 -0.271 0.000 1.030 89 Q CA -0.120 55.552 55.803 -0.218 0.000 0.788 89 Q CB 1.883 30.584 28.738 -0.062 0.000 1.266 89 Q HN 0.937 nan 8.270 nan 0.000 0.438 90 Q N 3.994 123.604 119.800 -0.317 0.000 2.314 90 Q HA 0.035 4.374 4.340 -0.002 0.000 0.258 90 Q C -0.907 175.009 176.000 -0.140 0.000 0.954 90 Q CA 0.382 56.027 55.803 -0.263 0.000 0.890 90 Q CB 0.466 29.063 28.738 -0.236 0.000 1.210 90 Q HN 0.895 nan 8.270 nan 0.000 0.410 91 H N 2.534 121.538 119.070 -0.110 0.000 2.674 91 H HA 0.242 4.797 4.556 -0.003 0.000 0.235 91 H C -0.661 174.617 175.328 -0.084 0.000 1.330 91 H CA -0.411 55.584 56.048 -0.087 0.000 1.052 91 H CB 0.075 29.797 29.762 -0.068 0.000 1.954 91 H HN 0.588 nan 8.280 nan 0.000 0.566 92 N N 0.896 119.551 118.700 -0.076 0.000 2.407 92 N HA 0.046 4.785 4.740 -0.002 0.000 0.182 92 N C -0.293 175.195 175.510 -0.037 0.000 1.079 92 N CA 0.447 53.466 53.050 -0.051 0.000 0.882 92 N CB 1.024 39.559 38.487 0.080 0.000 1.106 92 N HN 0.533 nan 8.380 nan 0.000 0.461 93 E N -1.368 118.821 120.200 -0.019 0.000 2.413 93 E HA 0.131 4.479 4.350 -0.002 0.000 0.277 93 E C -1.886 174.741 176.600 0.045 0.000 0.958 93 E CA -0.877 55.537 56.400 0.023 0.000 0.779 93 E CB 1.793 31.505 29.700 0.020 0.000 1.278 93 E HN 0.130 nan 8.360 nan 0.000 0.456 94 Y N 2.433 122.708 120.300 -0.041 0.000 2.313 94 Y HA 0.496 5.044 4.550 -0.004 0.000 0.332 94 Y C -2.503 173.378 175.900 -0.032 0.000 1.071 94 Y CA -1.894 56.183 58.100 -0.038 0.000 1.169 94 Y CB 0.702 39.144 38.460 -0.030 0.000 1.192 94 Y HN 0.281 nan 8.280 nan 0.000 0.487 95 P HA 0.242 nan 4.420 nan 0.000 0.285 95 P C -1.305 175.834 177.300 -0.268 0.000 1.269 95 P CA -0.747 61.981 63.100 -0.619 0.000 0.844 95 P CB 1.018 32.295 31.700 -0.704 0.000 1.094 96 L N 1.484 122.582 121.223 -0.208 0.000 2.485 96 L HA 0.297 4.636 4.340 -0.002 0.000 0.275 96 L C 0.904 177.597 176.870 -0.295 0.000 1.207 96 L CA 1.039 55.733 54.840 -0.242 0.000 0.855 96 L CB -0.605 41.314 42.059 -0.233 0.000 1.114 96 L HN 0.653 nan 8.230 nan 0.000 0.485 97 T N 0.006 114.336 114.554 -0.373 0.000 2.903 97 T HA 0.746 5.095 4.350 -0.002 0.000 0.299 97 T C -0.609 173.843 174.700 -0.413 0.000 1.093 97 T CA -0.698 61.234 62.100 -0.279 0.000 1.002 97 T CB 1.434 70.222 68.868 -0.135 0.000 1.127 97 T HN 0.103 nan 8.240 nan 0.000 0.488 98 F N -0.052 119.861 119.950 -0.061 0.000 2.563 98 F HA 0.690 5.214 4.527 -0.004 0.000 0.316 98 F C 1.117 176.900 175.800 -0.028 0.000 1.076 98 F CA -0.950 57.021 58.000 -0.049 0.000 0.921 98 F CB 1.867 40.824 39.000 -0.071 0.000 1.209 98 F HN 1.007 nan 8.300 nan 0.000 0.462 99 G N 0.121 109.040 108.800 0.198 0.000 2.636 99 G HA2 0.378 4.337 3.960 -0.002 0.000 0.246 99 G HA3 0.378 4.337 3.960 -0.002 0.000 0.246 99 G C 0.524 175.564 174.900 0.233 0.000 1.216 99 G CA -0.112 45.083 45.100 0.159 0.000 0.854 99 G HN 0.930 nan 8.290 nan 0.000 0.572 100 A N -0.005 122.932 122.820 0.196 0.000 2.238 100 A HA 0.555 4.873 4.320 -0.002 0.000 0.208 100 A C 1.449 179.236 177.584 0.337 0.000 1.177 100 A CA 1.207 53.375 52.037 0.218 0.000 0.804 100 A CB -0.968 18.117 19.000 0.142 0.000 0.823 100 A HN 2.555 nan 8.150 nan 0.000 0.482 101 G N -2.191 106.825 108.800 0.360 0.000 2.690 101 G HA2 0.097 4.055 3.960 -0.002 0.000 0.686 101 G HA3 0.097 4.055 3.960 -0.002 0.000 0.686 101 G C -0.506 174.478 174.900 0.140 0.000 1.277 101 G CA -0.364 44.867 45.100 0.218 0.000 0.799 101 G HN 0.655 nan 8.290 nan 0.000 0.613 102 T N 1.936 116.558 114.554 0.113 0.000 2.840 102 T HA 0.542 4.890 4.350 -0.002 0.000 0.287 102 T C -0.108 174.690 174.700 0.163 0.000 0.991 102 T CA -0.626 61.569 62.100 0.160 0.000 0.964 102 T CB 1.599 70.588 68.868 0.203 0.000 0.954 102 T HN 0.595 nan 8.240 nan 0.000 0.438 103 K N 3.021 123.528 120.400 0.178 0.000 2.276 103 K HA 0.438 4.756 4.320 -0.002 0.000 0.285 103 K C -0.977 175.790 176.600 0.278 0.000 1.062 103 K CA -1.246 55.161 56.287 0.201 0.000 0.918 103 K CB 0.504 33.124 32.500 0.200 0.000 1.055 103 K HN 0.456 nan 8.250 nan 0.000 0.477 104 L N 5.400 126.808 121.223 0.307 0.000 2.283 104 L HA 0.332 4.671 4.340 -0.002 0.000 0.281 104 L C -0.401 176.753 176.870 0.474 0.000 1.033 104 L CA 0.039 55.090 54.840 0.350 0.000 0.848 104 L CB 0.639 42.888 42.059 0.316 0.000 1.226 104 L HN 0.520 nan 8.230 nan 0.000 0.429 105 E N 4.313 124.775 120.200 0.437 0.000 2.283 105 E HA 0.231 4.579 4.350 -0.002 0.000 0.271 105 E C -0.682 176.044 176.600 0.210 0.000 1.031 105 E CA -0.819 55.785 56.400 0.341 0.000 0.868 105 E CB 2.392 32.269 29.700 0.294 0.000 1.094 105 E HN 0.511 nan 8.360 nan 0.000 0.401 106 L N 2.373 123.426 121.223 -0.283 0.000 2.313 106 L HA 0.129 4.468 4.340 -0.002 0.000 0.282 106 L C 0.466 177.191 176.870 -0.242 0.000 1.092 106 L CA -0.071 54.338 54.840 -0.719 0.000 0.831 106 L CB 0.417 41.902 42.059 -0.957 0.000 1.159 106 L HN 0.334 nan 8.230 nan 0.000 0.442 107 K N 5.242 125.558 120.400 -0.139 0.000 2.326 107 K HA 0.296 4.614 4.320 -0.002 0.000 0.275 107 K C -0.389 176.016 176.600 -0.326 0.000 1.018 107 K CA -0.254 55.976 56.287 -0.096 0.000 0.962 107 K CB 0.735 33.255 32.500 0.033 0.000 0.953 107 K HN 0.710 nan 8.250 nan 0.000 0.475 108 R N 1.290 121.416 120.500 -0.625 0.000 2.795 108 R HA 0.586 4.925 4.340 -0.002 0.000 0.268 108 R C -1.379 174.670 176.300 -0.418 0.000 1.041 108 R CA -1.078 54.707 56.100 -0.525 0.000 0.927 108 R CB 0.660 30.626 30.300 -0.557 0.000 1.235 108 R HN 0.482 nan 8.270 nan 0.000 0.463 109 A N 1.092 123.788 122.820 -0.207 0.000 2.483 109 A HA 0.169 4.488 4.320 -0.002 0.000 0.238 109 A C -0.524 177.082 177.584 0.037 0.000 1.070 109 A CA -0.046 51.961 52.037 -0.051 0.000 0.770 109 A CB -0.195 18.791 19.000 -0.024 0.000 1.008 109 A HN 0.657 nan 8.150 nan 0.000 0.497 110 D N 0.286 120.792 120.400 0.176 0.000 2.449 110 D HA 0.441 5.079 4.640 -0.002 0.000 0.236 110 D C 0.129 176.580 176.300 0.253 0.000 1.149 110 D CA 1.581 55.769 54.000 0.314 0.000 0.878 110 D CB 0.851 41.801 40.800 0.249 0.000 1.198 110 D HN 0.794 nan 8.370 nan 0.000 0.446 111 A N 0.770 123.794 122.820 0.341 0.000 2.437 111 A HA 0.657 4.975 4.320 -0.002 0.000 0.293 111 A C -0.543 177.177 177.584 0.227 0.000 1.038 111 A CA -0.661 51.520 52.037 0.240 0.000 0.708 111 A CB 1.363 20.490 19.000 0.212 0.000 1.251 111 A HN 0.543 nan 8.150 nan 0.000 0.409 112 A N 3.656 126.550 122.820 0.124 0.000 2.371 112 A HA 0.751 5.070 4.320 -0.002 0.000 0.257 112 A C -2.315 175.241 177.584 -0.047 0.000 1.089 112 A CA -1.256 50.783 52.037 0.003 0.000 0.794 112 A CB -0.320 18.705 19.000 0.043 0.000 1.029 112 A HN 0.572 nan 8.150 nan 0.000 0.488 113 P HA 0.247 nan 4.420 nan 0.000 0.278 113 P C -0.469 176.831 177.300 0.001 0.000 1.238 113 P CA -0.073 62.999 63.100 -0.046 0.000 0.794 113 P CB 0.619 32.163 31.700 -0.261 0.000 0.955 114 T N 1.728 116.321 114.554 0.064 0.000 2.749 114 T HA 0.282 4.631 4.350 -0.002 0.000 0.295 114 T C 0.220 174.960 174.700 0.067 0.000 0.936 114 T CA -0.223 61.910 62.100 0.055 0.000 1.060 114 T CB 0.133 69.044 68.868 0.072 0.000 0.904 114 T HN 0.077 nan 8.240 nan 0.000 0.500 115 V N 3.719 123.652 119.914 0.031 0.000 2.532 115 V HA 0.606 4.725 4.120 -0.002 0.000 0.295 115 V C 0.051 176.170 176.094 0.043 0.000 1.041 115 V CA -0.655 61.663 62.300 0.030 0.000 0.926 115 V CB 1.798 33.598 31.823 -0.038 0.000 0.992 115 V HN 0.976 nan 8.190 nan 0.000 0.457 116 S N 4.691 120.446 115.700 0.091 0.000 2.571 116 S HA 0.643 5.111 4.470 -0.002 0.000 0.284 116 S C -0.656 173.900 174.600 -0.073 0.000 1.128 116 S CA -0.412 57.782 58.200 -0.009 0.000 0.970 116 S CB 1.925 65.181 63.200 0.093 0.000 1.039 116 S HN 0.664 nan 8.310 nan 0.000 0.485 117 I N 2.525 122.953 120.570 -0.238 0.000 2.525 117 I HA 0.648 4.817 4.170 -0.002 0.000 0.301 117 I C -1.765 174.066 176.117 -0.478 0.000 0.992 117 I CA -1.139 60.088 61.300 -0.122 0.000 1.162 117 I CB 0.921 38.981 38.000 0.100 0.000 1.332 117 I HN 0.604 nan 8.210 nan 0.000 0.458 118 F N 6.556 126.500 119.950 -0.010 0.000 2.536 118 F HA 0.486 5.011 4.527 -0.002 0.000 0.322 118 F C -2.318 173.350 175.800 -0.221 0.000 1.144 118 F CA -1.955 55.964 58.000 -0.136 0.000 0.924 118 F CB 1.397 40.320 39.000 -0.128 0.000 1.181 118 F HN 0.257 nan 8.300 nan 0.000 0.438 119 P HA 0.260 nan 4.420 nan 0.000 0.274 119 P C -2.595 174.558 177.300 -0.245 0.000 1.256 119 P CA -1.418 61.410 63.100 -0.454 0.000 0.795 119 P CB 0.055 31.233 31.700 -0.870 0.000 1.038 120 P HA 0.007 nan 4.420 nan 0.000 0.266 120 P C -0.100 177.085 177.300 -0.191 0.000 1.195 120 P CA 0.261 63.179 63.100 -0.304 0.000 0.768 120 P CB 0.003 31.403 31.700 -0.501 0.000 0.838 121 S N 0.752 116.372 115.700 -0.133 0.000 2.584 121 S HA 0.056 4.524 4.470 -0.002 0.000 0.270 121 S C 1.319 175.873 174.600 -0.076 0.000 1.346 121 S CA 0.052 58.202 58.200 -0.084 0.000 1.018 121 S CB 0.169 63.329 63.200 -0.067 0.000 0.899 121 S HN 0.492 nan 8.310 nan 0.000 0.542 122 S N 0.574 116.245 115.700 -0.047 0.000 2.474 122 S HA -0.153 4.316 4.470 -0.002 0.000 0.235 122 S C 1.426 176.007 174.600 -0.031 0.000 0.997 122 S CA 0.829 59.011 58.200 -0.031 0.000 0.949 122 S CB -0.735 62.457 63.200 -0.014 0.000 0.766 122 S HN 0.910 nan 8.310 nan 0.000 0.517 123 E N 1.620 121.798 120.200 -0.036 0.000 2.140 123 E HA -0.141 4.207 4.350 -0.002 0.000 0.191 123 E C 2.192 178.768 176.600 -0.041 0.000 0.973 123 E CA 0.679 57.059 56.400 -0.032 0.000 0.829 123 E CB -0.527 29.156 29.700 -0.028 0.000 0.781 123 E HN 0.665 nan 8.360 nan 0.000 0.466 124 Q N 1.543 121.308 119.800 -0.057 0.000 2.112 124 Q HA -0.188 4.151 4.340 -0.002 0.000 0.206 124 Q C 2.218 178.178 176.000 -0.066 0.000 0.987 124 Q CA 1.500 57.262 55.803 -0.070 0.000 0.858 124 Q CB -0.155 28.524 28.738 -0.099 0.000 0.905 124 Q HN 0.363 nan 8.270 nan 0.000 0.420 125 L N 0.234 121.417 121.223 -0.067 0.000 1.988 125 L HA -0.151 4.187 4.340 -0.002 0.000 0.207 125 L C 2.689 179.548 176.870 -0.019 0.000 1.071 125 L CA 1.793 56.604 54.840 -0.048 0.000 0.744 125 L CB -0.869 41.172 42.059 -0.031 0.000 0.893 125 L HN 0.495 nan 8.230 nan 0.000 0.433 126 T N -3.722 110.824 114.554 -0.013 0.000 3.118 126 T HA -0.127 4.222 4.350 -0.002 0.000 0.269 126 T C 1.605 176.299 174.700 -0.010 0.000 1.166 126 T CA 1.094 63.191 62.100 -0.006 0.000 1.073 126 T CB -0.373 68.492 68.868 -0.005 0.000 0.884 126 T HN 0.429 nan 8.240 nan 0.000 0.550 127 S N -0.522 115.168 115.700 -0.017 0.000 2.524 127 S HA 0.518 4.987 4.470 -0.002 0.000 0.215 127 S C 1.754 176.345 174.600 -0.016 0.000 0.986 127 S CA 0.470 58.660 58.200 -0.017 0.000 0.911 127 S CB -0.098 63.088 63.200 -0.023 0.000 0.805 127 S HN 1.142 nan 8.310 nan 0.000 0.501 128 G N -0.230 108.561 108.800 -0.016 0.000 2.211 128 G HA2 0.014 3.973 3.960 -0.002 0.000 0.201 128 G HA3 0.014 3.973 3.960 -0.002 0.000 0.201 128 G C 0.359 175.248 174.900 -0.018 0.000 0.997 128 G CA -0.245 44.849 45.100 -0.009 0.000 0.652 128 G HN 1.054 nan 8.290 nan 0.000 0.500 129 G N -0.552 108.224 108.800 -0.039 0.000 2.491 129 G HA2 0.830 4.788 3.960 -0.002 0.000 0.327 129 G HA3 0.830 4.788 3.960 -0.002 0.000 0.327 129 G C -0.296 174.538 174.900 -0.110 0.000 1.189 129 G CA -0.039 45.025 45.100 -0.061 0.000 0.956 129 G HN 1.610 nan 8.290 nan 0.000 0.491 130 A N 0.397 123.130 122.820 -0.145 0.000 2.679 130 A HA 0.652 4.971 4.320 -0.002 0.000 0.288 130 A C -0.319 177.101 177.584 -0.273 0.000 1.160 130 A CA -0.400 51.465 52.037 -0.285 0.000 0.763 130 A CB 1.032 19.831 19.000 -0.335 0.000 1.270 130 A HN 0.615 nan 8.150 nan 0.000 0.417 131 S N 1.131 116.676 115.700 -0.259 0.000 2.429 131 S HA 0.505 4.974 4.470 -0.002 0.000 0.302 131 S C -0.006 174.458 174.600 -0.227 0.000 1.115 131 S CA -0.371 57.697 58.200 -0.219 0.000 1.095 131 S CB 1.122 64.226 63.200 -0.159 0.000 0.987 131 S HN 0.597 nan 8.310 nan 0.000 0.474 132 V N 4.953 124.730 119.914 -0.228 0.000 2.383 132 V HA 0.418 4.537 4.120 -0.002 0.000 0.275 132 V C 0.003 176.102 176.094 0.009 0.000 1.036 132 V CA -0.560 61.686 62.300 -0.090 0.000 0.889 132 V CB 1.224 33.022 31.823 -0.042 0.000 0.985 132 V HN 0.614 nan 8.190 nan 0.000 0.459 133 V N 3.953 123.935 119.914 0.113 0.000 2.581 133 V HA 0.535 4.654 4.120 -0.002 0.000 0.303 133 V C -0.218 175.959 176.094 0.138 0.000 1.041 133 V CA -0.481 61.840 62.300 0.036 0.000 0.907 133 V CB 1.901 33.561 31.823 -0.271 0.000 0.994 133 V HN 0.996 nan 8.190 nan 0.000 0.442 134 c N 5.342 123.947 118.600 0.008 0.000 2.481 134 c HA 0.732 5.301 4.570 -0.002 0.000 0.324 134 c C -1.182 172.839 174.090 -0.114 0.000 1.170 134 c CA -0.660 55.657 56.329 -0.020 0.000 1.361 134 c CB 0.316 42.789 42.510 -0.062 0.000 1.977 134 c HN 0.686 nan 8.230 nan 0.000 0.459 135 F N 5.886 125.954 119.950 0.197 0.000 2.427 135 F HA 0.575 5.101 4.527 -0.003 0.000 0.346 135 F C 0.184 176.038 175.800 0.090 0.000 1.120 135 F CA -0.846 57.235 58.000 0.135 0.000 1.033 135 F CB 1.190 40.289 39.000 0.165 0.000 1.126 135 F HN 0.307 nan 8.300 nan 0.000 0.462 136 L N 4.638 126.010 121.223 0.247 0.000 2.272 136 L HA 0.404 4.743 4.340 -0.002 0.000 0.284 136 L C -0.389 176.689 176.870 0.346 0.000 1.045 136 L CA -0.138 54.804 54.840 0.170 0.000 0.842 136 L CB 0.174 42.238 42.059 0.009 0.000 1.224 136 L HN 0.637 nan 8.230 nan 0.000 0.430 137 N N 2.225 121.099 118.700 0.289 0.000 2.384 137 N HA 0.316 5.054 4.740 -0.002 0.000 0.301 137 N C -0.526 175.134 175.510 0.250 0.000 1.133 137 N CA -0.964 52.238 53.050 0.253 0.000 0.853 137 N CB 1.087 39.653 38.487 0.132 0.000 1.241 137 N HN 0.474 nan 8.380 nan 0.000 0.502 138 N N 0.473 119.257 118.700 0.141 0.000 2.696 138 N HA -0.208 4.531 4.740 -0.002 0.000 0.256 138 N C -1.587 174.018 175.510 0.158 0.000 1.031 138 N CA 0.726 53.821 53.050 0.076 0.000 0.730 138 N CB -1.283 37.233 38.487 0.049 0.000 0.894 138 N HN 0.387 nan 8.380 nan 0.000 0.544 139 F N -1.984 118.026 119.950 0.099 0.000 2.598 139 F HA 0.860 5.386 4.527 -0.002 0.000 0.327 139 F C -0.511 175.478 175.800 0.315 0.000 1.057 139 F CA -1.441 56.610 58.000 0.085 0.000 0.957 139 F CB 1.420 40.321 39.000 -0.165 0.000 1.278 139 F HN -0.003 nan 8.300 nan 0.000 0.484 140 Y N 1.759 122.336 120.300 0.462 0.000 2.474 140 Y HA 0.450 4.999 4.550 -0.003 0.000 0.326 140 Y C -2.916 173.282 175.900 0.497 0.000 1.160 140 Y CA -2.149 56.210 58.100 0.431 0.000 1.056 140 Y CB 2.207 40.801 38.460 0.223 0.000 1.330 140 Y HN 0.537 nan 8.280 nan 0.000 0.447 141 P HA 0.023 nan 4.420 nan 0.000 0.274 141 P C -0.057 177.115 177.300 -0.212 0.000 1.264 141 P CA 0.085 62.736 63.100 -0.749 0.000 0.795 141 P CB 0.878 32.314 31.700 -0.441 0.000 1.064 142 K N -0.392 119.674 120.400 -0.555 0.000 2.155 142 K HA -0.044 4.275 4.320 -0.002 0.000 0.203 142 K C -0.051 176.525 176.600 -0.040 0.000 1.052 142 K CA 0.988 56.908 56.287 -0.611 0.000 0.948 142 K CB -0.680 31.045 32.500 -1.293 0.000 0.728 142 K HN 0.316 nan 8.250 nan 0.000 0.448 143 D N 1.888 122.223 120.400 -0.108 0.000 2.487 143 D HA 0.096 4.735 4.640 -0.002 0.000 0.243 143 D C -0.139 176.211 176.300 0.083 0.000 1.154 143 D CA 0.706 54.685 54.000 -0.035 0.000 0.876 143 D CB 0.883 41.632 40.800 -0.085 0.000 1.161 143 D HN 0.252 nan 8.370 nan 0.000 0.478 144 I N 1.702 122.332 120.570 0.101 0.000 3.093 144 I HA 0.244 4.412 4.170 -0.002 0.000 0.308 144 I C -1.624 174.534 176.117 0.068 0.000 1.303 144 I CA -0.786 60.546 61.300 0.053 0.000 0.975 144 I CB 2.355 40.280 38.000 -0.125 0.000 1.286 144 I HN 0.152 nan 8.210 nan 0.000 0.459 145 N N 3.315 122.023 118.700 0.013 0.000 2.336 145 N HA 0.434 5.172 4.740 -0.002 0.000 0.290 145 N C -1.664 173.829 175.510 -0.028 0.000 1.058 145 N CA -0.284 52.782 53.050 0.027 0.000 0.865 145 N CB 2.916 41.412 38.487 0.014 0.000 1.581 145 N HN 0.274 nan 8.380 nan 0.000 0.480 146 V N 1.518 121.421 119.914 -0.019 0.000 2.581 146 V HA 0.553 4.671 4.120 -0.002 0.000 0.303 146 V C -0.668 175.367 176.094 -0.098 0.000 1.041 146 V CA -0.405 61.829 62.300 -0.111 0.000 0.907 146 V CB 1.775 33.518 31.823 -0.133 0.000 0.994 146 V HN 0.607 nan 8.190 nan 0.000 0.442 147 K N 4.843 125.120 120.400 -0.205 0.000 2.535 147 K HA 0.416 4.734 4.320 -0.002 0.000 0.250 147 K C -2.021 174.448 176.600 -0.218 0.000 0.948 147 K CA -0.506 55.716 56.287 -0.107 0.000 0.796 147 K CB 1.433 33.892 32.500 -0.068 0.000 1.216 147 K HN 0.697 nan 8.250 nan 0.000 0.432 148 W N 3.894 125.185 121.300 -0.014 0.000 2.335 148 W HA 0.383 5.041 4.660 -0.003 0.000 0.307 148 W C -0.101 176.391 176.519 -0.045 0.000 1.117 148 W CA -0.491 56.845 57.345 -0.015 0.000 1.228 148 W CB 1.271 30.734 29.460 0.004 0.000 1.240 148 W HN 0.182 nan 8.180 nan 0.000 0.468 149 K N 4.577 125.062 120.400 0.141 0.000 2.307 149 K HA 0.523 4.842 4.320 -0.002 0.000 0.263 149 K C -0.784 175.797 176.600 -0.032 0.000 0.973 149 K CA -0.719 55.581 56.287 0.023 0.000 0.846 149 K CB 1.484 33.962 32.500 -0.038 0.000 1.100 149 K HN 0.361 nan 8.250 nan 0.000 0.438 150 I N 3.024 123.499 120.570 -0.158 0.000 2.355 150 I HA 0.094 4.262 4.170 -0.002 0.000 0.288 150 I C -0.236 175.644 176.117 -0.396 0.000 0.999 150 I CA -0.347 60.699 61.300 -0.424 0.000 1.163 150 I CB 1.379 39.022 38.000 -0.594 0.000 1.316 150 I HN 0.661 nan 8.210 nan 0.000 0.454 151 D N 5.410 125.589 120.400 -0.367 0.000 2.772 151 D HA -0.197 4.441 4.640 -0.002 0.000 0.233 151 D C 1.147 177.356 176.300 -0.151 0.000 1.143 151 D CA 1.620 55.486 54.000 -0.224 0.000 0.700 151 D CB -0.716 39.978 40.800 -0.176 0.000 1.076 151 D HN 1.150 nan 8.370 nan 0.000 0.430 152 G N -0.814 107.904 108.800 -0.138 0.000 2.268 152 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.240 152 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.240 152 G C 0.331 175.182 174.900 -0.081 0.000 1.010 152 G CA 0.769 45.813 45.100 -0.092 0.000 0.618 152 G HN 1.063 nan 8.290 nan 0.000 0.516 153 S N 0.987 116.626 115.700 -0.102 0.000 2.452 153 S HA 0.503 4.972 4.470 -0.002 0.000 0.284 153 S C 0.397 174.954 174.600 -0.071 0.000 1.171 153 S CA 0.550 58.700 58.200 -0.083 0.000 1.064 153 S CB 1.072 64.217 63.200 -0.091 0.000 0.967 153 S HN 0.701 nan 8.310 nan 0.000 0.484 154 E N 2.968 123.148 120.200 -0.033 0.000 2.437 154 E HA 0.033 4.381 4.350 -0.002 0.000 0.263 154 E C -0.218 176.386 176.600 0.007 0.000 1.030 154 E CA -0.119 56.282 56.400 0.003 0.000 0.934 154 E CB 0.462 30.170 29.700 0.012 0.000 0.943 154 E HN 0.568 nan 8.360 nan 0.000 0.444 155 R N 2.551 123.086 120.500 0.058 0.000 2.476 155 R HA 0.156 4.495 4.340 -0.002 0.000 0.305 155 R C 0.002 176.350 176.300 0.081 0.000 0.965 155 R CA -0.146 55.981 56.100 0.045 0.000 0.867 155 R CB 1.258 31.574 30.300 0.025 0.000 1.176 155 R HN 0.717 nan 8.270 nan 0.000 0.447 156 Q N 1.593 121.421 119.800 0.046 0.000 2.387 156 Q HA 0.231 4.570 4.340 -0.002 0.000 0.208 156 Q C -0.175 175.844 176.000 0.031 0.000 0.935 156 Q CA 0.149 55.986 55.803 0.056 0.000 0.891 156 Q CB 0.297 29.062 28.738 0.046 0.000 1.007 156 Q HN 0.518 nan 8.270 nan 0.000 0.548 157 N N 0.402 119.108 118.700 0.009 0.000 2.479 157 N HA 0.129 4.867 4.740 -0.002 0.000 0.257 157 N C 0.457 175.943 175.510 -0.040 0.000 1.232 157 N CA 1.322 54.369 53.050 -0.006 0.000 0.920 157 N CB 0.812 39.297 38.487 -0.003 0.000 1.105 157 N HN 0.464 nan 8.380 nan 0.000 0.444 158 G N -0.431 108.344 108.800 -0.041 0.000 2.149 158 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.235 158 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.235 158 G C -0.571 174.255 174.900 -0.123 0.000 1.018 158 G CA 0.013 45.069 45.100 -0.073 0.000 0.728 158 G HN 0.453 nan 8.290 nan 0.000 0.508 159 V N 1.013 120.874 119.914 -0.088 0.000 2.409 159 V HA 0.656 4.774 4.120 -0.002 0.000 0.291 159 V C 0.430 176.511 176.094 -0.022 0.000 1.020 159 V CA -0.721 61.523 62.300 -0.094 0.000 0.848 159 V CB 1.748 33.559 31.823 -0.020 0.000 0.990 159 V HN 0.313 nan 8.190 nan 0.000 0.430 160 L N 5.056 126.258 121.223 -0.035 0.000 2.329 160 L HA 0.576 4.914 4.340 -0.002 0.000 0.279 160 L C -0.170 176.664 176.870 -0.059 0.000 1.014 160 L CA -0.329 54.498 54.840 -0.023 0.000 0.814 160 L CB 1.852 43.896 42.059 -0.026 0.000 1.257 160 L HN 0.639 nan 8.230 nan 0.000 0.424 161 N N 0.987 119.614 118.700 -0.121 0.000 2.361 161 N HA 0.550 5.289 4.740 -0.002 0.000 0.302 161 N C -1.238 173.988 175.510 -0.474 0.000 1.074 161 N CA -0.459 52.355 53.050 -0.394 0.000 0.850 161 N CB 2.132 40.239 38.487 -0.633 0.000 1.228 161 N HN 0.362 nan 8.380 nan 0.000 0.491 162 S N 1.039 116.410 115.700 -0.548 0.000 2.547 162 S HA 0.526 4.995 4.470 -0.002 0.000 0.281 162 S C -1.804 172.646 174.600 -0.249 0.000 1.118 162 S CA -0.651 57.406 58.200 -0.238 0.000 0.947 162 S CB 0.737 63.915 63.200 -0.036 0.000 1.053 162 S HN 0.468 nan 8.310 nan 0.000 0.482 163 W N 3.089 124.451 121.300 0.103 0.000 2.702 163 W HA 0.325 4.984 4.660 -0.003 0.000 0.331 163 W C 0.509 177.082 176.519 0.090 0.000 1.049 163 W CA -0.800 56.611 57.345 0.110 0.000 1.230 163 W CB 1.625 31.140 29.460 0.092 0.000 1.408 163 W HN 0.771 nan 8.180 nan 0.000 0.492 164 T N -0.987 113.750 114.554 0.304 0.000 2.828 164 T HA 0.158 4.506 4.350 -0.002 0.000 0.290 164 T C 0.100 174.930 174.700 0.216 0.000 1.019 164 T CA -0.381 61.834 62.100 0.193 0.000 1.031 164 T CB 1.370 70.296 68.868 0.097 0.000 1.001 164 T HN 0.164 nan 8.240 nan 0.000 0.531 165 D N 0.349 120.827 120.400 0.130 0.000 2.411 165 D HA 0.152 4.791 4.640 -0.002 0.000 0.251 165 D C 0.359 176.657 176.300 -0.003 0.000 1.201 165 D CA -0.369 53.702 54.000 0.119 0.000 0.996 165 D CB 0.387 41.227 40.800 0.068 0.000 1.101 165 D HN 0.695 nan 8.370 nan 0.000 0.504 166 Q N 0.942 120.666 119.800 -0.128 0.000 2.269 166 Q HA -0.075 4.264 4.340 -0.002 0.000 0.300 166 Q C -0.171 175.652 176.000 -0.296 0.000 1.070 166 Q CA 0.243 55.733 55.803 -0.523 0.000 0.957 166 Q CB 0.447 28.929 28.738 -0.428 0.000 1.131 166 Q HN 0.308 nan 8.270 nan 0.000 0.377 167 D N 1.862 122.076 120.400 -0.310 0.000 2.458 167 D HA -0.062 4.576 4.640 -0.002 0.000 0.243 167 D C 0.554 176.760 176.300 -0.157 0.000 1.146 167 D CA 0.393 54.284 54.000 -0.183 0.000 0.877 167 D CB 0.951 41.654 40.800 -0.162 0.000 1.176 167 D HN 0.701 nan 8.370 nan 0.000 0.461 168 S N 3.247 118.885 115.700 -0.103 0.000 2.522 168 S HA -0.079 4.389 4.470 -0.002 0.000 0.227 168 S C 1.490 176.041 174.600 -0.082 0.000 0.986 168 S CA 0.284 58.433 58.200 -0.084 0.000 0.929 168 S CB 0.367 63.539 63.200 -0.046 0.000 0.769 168 S HN 0.330 nan 8.310 nan 0.000 0.529 169 K N 2.295 122.645 120.400 -0.083 0.000 2.099 169 K HA 0.051 4.369 4.320 -0.002 0.000 0.203 169 K C 1.256 177.802 176.600 -0.089 0.000 1.047 169 K CA 1.523 57.766 56.287 -0.073 0.000 0.963 169 K CB -0.046 32.419 32.500 -0.058 0.000 0.759 169 K HN 0.547 nan 8.250 nan 0.000 0.451 170 D N -1.751 118.584 120.400 -0.109 0.000 2.503 170 D HA 0.088 4.727 4.640 -0.002 0.000 0.218 170 D C -0.482 175.721 176.300 -0.162 0.000 1.183 170 D CA 0.337 54.267 54.000 -0.115 0.000 0.827 170 D CB 0.234 40.980 40.800 -0.088 0.000 1.034 170 D HN 0.025 nan 8.370 nan 0.000 0.510 171 S N -0.900 114.679 115.700 -0.202 0.000 3.358 171 S HA -0.219 4.249 4.470 -0.002 0.000 0.309 171 S C 0.767 175.184 174.600 -0.306 0.000 1.247 171 S CA 1.355 59.391 58.200 -0.273 0.000 0.961 171 S CB -2.915 60.106 63.200 -0.298 0.000 1.074 171 S HN 0.846 nan 8.310 nan 0.000 0.625 172 T N -1.470 112.923 114.554 -0.269 0.000 2.884 172 T HA 0.738 5.087 4.350 -0.002 0.000 0.277 172 T C -0.208 174.176 174.700 -0.527 0.000 0.976 172 T CA -0.692 61.259 62.100 -0.248 0.000 0.956 172 T CB 0.901 69.708 68.868 -0.102 0.000 1.113 172 T HN 0.197 nan 8.240 nan 0.000 0.554 173 Y N -0.928 119.150 120.300 -0.370 0.000 2.587 173 Y HA 0.691 5.239 4.550 -0.003 0.000 0.337 173 Y C 0.566 176.069 175.900 -0.661 0.000 1.065 173 Y CA -0.851 56.936 58.100 -0.521 0.000 1.126 173 Y CB 2.535 40.554 38.460 -0.736 0.000 1.279 173 Y HN 0.779 nan 8.280 nan 0.000 0.489 174 S N 1.843 117.478 115.700 -0.110 0.000 2.627 174 S HA 0.736 5.205 4.470 -0.002 0.000 0.283 174 S C -1.504 173.267 174.600 0.284 0.000 1.127 174 S CA -0.914 57.350 58.200 0.107 0.000 0.863 174 S CB 2.123 65.368 63.200 0.075 0.000 1.121 174 S HN 0.624 nan 8.310 nan 0.000 0.479 175 M N 2.617 122.414 119.600 0.328 0.000 2.333 175 M HA 0.364 4.843 4.480 -0.002 0.000 0.286 175 M C -1.489 174.890 176.300 0.131 0.000 1.113 175 M CA -0.334 55.047 55.300 0.134 0.000 0.959 175 M CB 1.796 34.462 32.600 0.109 0.000 1.776 175 M HN 0.789 nan 8.290 nan 0.000 0.492 176 S N 2.765 118.510 115.700 0.074 0.000 2.565 176 S HA 0.758 5.227 4.470 -0.002 0.000 0.290 176 S C -0.697 173.880 174.600 -0.038 0.000 1.150 176 S CA -0.519 57.764 58.200 0.137 0.000 1.058 176 S CB 1.995 65.364 63.200 0.281 0.000 1.032 176 S HN 0.677 nan 8.310 nan 0.000 0.510 177 S N 0.905 116.620 115.700 0.024 0.000 2.500 177 S HA 0.697 5.166 4.470 -0.002 0.000 0.301 177 S C -1.099 173.645 174.600 0.239 0.000 1.092 177 S CA -0.472 57.809 58.200 0.136 0.000 1.030 177 S CB 1.344 64.704 63.200 0.266 0.000 1.031 177 S HN 0.834 nan 8.310 nan 0.000 0.483 178 T N 4.879 119.496 114.554 0.104 0.000 2.847 178 T HA 0.377 4.725 4.350 -0.002 0.000 0.291 178 T C -1.021 173.528 174.700 -0.252 0.000 0.998 178 T CA -0.417 61.655 62.100 -0.046 0.000 0.967 178 T CB 0.792 69.616 68.868 -0.074 0.000 0.954 178 T HN 0.558 nan 8.240 nan 0.000 0.441 179 L N 4.358 125.238 121.223 -0.571 0.000 2.257 179 L HA 0.488 4.827 4.340 -0.002 0.000 0.290 179 L C -0.464 176.170 176.870 -0.394 0.000 1.044 179 L CA -0.222 54.175 54.840 -0.739 0.000 0.810 179 L CB 0.858 42.071 42.059 -1.411 0.000 1.193 179 L HN 0.622 nan 8.230 nan 0.000 0.425 180 T N 6.456 120.857 114.554 -0.256 0.000 2.772 180 T HA 0.583 4.931 4.350 -0.002 0.000 0.288 180 T C -0.021 174.615 174.700 -0.107 0.000 0.994 180 T CA -0.309 61.693 62.100 -0.163 0.000 0.951 180 T CB 1.281 70.078 68.868 -0.119 0.000 0.933 180 T HN 0.419 nan 8.240 nan 0.000 0.447 181 L N 1.944 123.121 121.223 -0.077 0.000 2.257 181 L HA 0.703 5.042 4.340 -0.002 0.000 0.257 181 L C 0.808 177.683 176.870 0.007 0.000 1.033 181 L CA -1.325 53.516 54.840 0.002 0.000 0.835 181 L CB 2.086 44.204 42.059 0.098 0.000 1.398 181 L HN 0.612 nan 8.230 nan 0.000 0.429 182 T N -3.541 111.044 114.554 0.051 0.000 2.902 182 T HA 0.204 4.552 4.350 -0.002 0.000 0.280 182 T C 0.790 175.542 174.700 0.087 0.000 0.992 182 T CA -0.661 61.464 62.100 0.042 0.000 1.015 182 T CB 1.631 70.522 68.868 0.039 0.000 1.044 182 T HN 0.679 nan 8.240 nan 0.000 0.520 183 K N 0.324 120.761 120.400 0.063 0.000 2.089 183 K HA -0.231 4.088 4.320 -0.002 0.000 0.210 183 K C 1.357 178.044 176.600 0.146 0.000 1.048 183 K CA 2.130 58.482 56.287 0.107 0.000 0.926 183 K CB -0.311 32.226 32.500 0.062 0.000 0.714 183 K HN 0.623 nan 8.250 nan 0.000 0.448 184 D N 0.497 120.949 120.400 0.088 0.000 2.097 184 D HA -0.122 4.517 4.640 -0.002 0.000 0.197 184 D C 1.828 178.167 176.300 0.065 0.000 0.984 184 D CA 1.266 55.302 54.000 0.061 0.000 0.826 184 D CB -0.125 40.695 40.800 0.033 0.000 0.973 184 D HN 0.353 nan 8.370 nan 0.000 0.460 185 E N -0.448 119.809 120.200 0.096 0.000 2.110 185 E HA -0.190 4.158 4.350 -0.002 0.000 0.193 185 E C 1.958 178.678 176.600 0.200 0.000 0.988 185 E CA 0.656 57.128 56.400 0.120 0.000 0.804 185 E CB -0.221 29.571 29.700 0.153 0.000 0.745 185 E HN 0.405 nan 8.360 nan 0.000 0.458 186 Y N 1.649 122.022 120.300 0.121 0.000 2.145 186 Y HA -0.231 4.317 4.550 -0.002 0.000 0.286 186 Y C 1.897 177.903 175.900 0.176 0.000 1.145 186 Y CA 1.679 59.884 58.100 0.176 0.000 1.148 186 Y CB 0.151 38.637 38.460 0.043 0.000 0.981 186 Y HN -0.042 nan 8.280 nan 0.000 0.507 187 E N -0.224 119.952 120.200 -0.041 0.000 2.409 187 E HA -0.170 4.179 4.350 -0.002 0.000 0.198 187 E C 2.093 178.603 176.600 -0.149 0.000 1.024 187 E CA 0.463 56.786 56.400 -0.128 0.000 0.861 187 E CB -0.008 29.692 29.700 -0.001 0.000 0.788 187 E HN 0.491 nan 8.360 nan 0.000 0.521 188 R N -0.128 120.261 120.500 -0.184 0.000 2.115 188 R HA -0.013 4.326 4.340 -0.002 0.000 0.226 188 R C 0.777 176.797 176.300 -0.466 0.000 1.100 188 R CA 0.733 56.623 56.100 -0.350 0.000 0.980 188 R CB 0.051 30.055 30.300 -0.494 0.000 0.875 188 R HN 0.231 nan 8.270 nan 0.000 0.445 189 H N -1.599 117.421 119.070 -0.083 0.000 2.630 189 H HA 0.182 4.736 4.556 -0.002 0.000 0.343 189 H C 0.453 175.698 175.328 -0.138 0.000 1.232 189 H CA -0.592 55.365 56.048 -0.152 0.000 1.294 189 H CB 1.490 31.078 29.762 -0.290 0.000 1.746 189 H HN -0.028 nan 8.280 nan 0.000 0.593 190 N N -0.335 118.340 118.700 -0.042 0.000 2.612 190 N HA -0.058 4.680 4.740 -0.002 0.000 0.224 190 N C -0.118 175.356 175.510 -0.060 0.000 1.051 190 N CA 0.253 53.285 53.050 -0.029 0.000 0.889 190 N CB 0.865 39.333 38.487 -0.032 0.000 1.449 190 N HN 0.293 nan 8.380 nan 0.000 0.442 191 S N 0.093 115.674 115.700 -0.199 0.000 2.442 191 S HA 0.476 4.944 4.470 -0.002 0.000 0.297 191 S C -1.514 172.806 174.600 -0.465 0.000 1.131 191 S CA -0.450 57.605 58.200 -0.243 0.000 1.092 191 S CB 0.221 63.319 63.200 -0.170 0.000 0.998 191 S HN 0.188 nan 8.310 nan 0.000 0.478 192 Y N 2.098 122.097 120.300 -0.501 0.000 2.364 192 Y HA 0.472 5.021 4.550 -0.002 0.000 0.340 192 Y C 0.575 176.343 175.900 -0.221 0.000 0.975 192 Y CA -0.699 57.191 58.100 -0.350 0.000 1.089 192 Y CB 2.284 40.499 38.460 -0.409 0.000 1.192 192 Y HN 0.444 nan 8.280 nan 0.000 0.454 193 T N 2.155 116.762 114.554 0.089 0.000 2.893 193 T HA 0.344 4.693 4.350 -0.002 0.000 0.293 193 T C -1.470 173.149 174.700 -0.134 0.000 1.027 193 T CA -0.587 61.507 62.100 -0.011 0.000 0.988 193 T CB 1.406 70.234 68.868 -0.066 0.000 1.043 193 T HN 0.704 nan 8.240 nan 0.000 0.461 194 c N 3.099 121.521 118.600 -0.296 0.000 2.319 194 c HA 0.574 5.142 4.570 -0.002 0.000 0.323 194 c C -0.428 173.444 174.090 -0.362 0.000 1.277 194 c CA -0.415 55.549 56.329 -0.609 0.000 1.517 194 c CB -0.341 41.812 42.510 -0.595 0.000 2.206 194 c HN 0.906 nan 8.230 nan 0.000 0.486 195 E N 3.610 123.592 120.200 -0.363 0.000 2.155 195 E HA 0.575 4.923 4.350 -0.002 0.000 0.264 195 E C -0.730 175.748 176.600 -0.203 0.000 0.886 195 E CA -0.188 56.082 56.400 -0.217 0.000 0.752 195 E CB 1.864 31.470 29.700 -0.157 0.000 1.133 195 E HN 0.800 nan 8.360 nan 0.000 0.414 196 A N 2.702 125.425 122.820 -0.162 0.000 2.304 196 A HA 0.625 4.944 4.320 -0.002 0.000 0.323 196 A C -0.307 177.221 177.584 -0.092 0.000 1.195 196 A CA -0.577 51.372 52.037 -0.147 0.000 0.826 196 A CB 0.971 19.861 19.000 -0.182 0.000 1.184 196 A HN 0.491 nan 8.150 nan 0.000 0.496 197 T N 1.106 115.621 114.554 -0.065 0.000 2.824 197 T HA 0.671 5.020 4.350 -0.002 0.000 0.282 197 T C -0.767 173.944 174.700 0.018 0.000 0.993 197 T CA -0.312 61.775 62.100 -0.022 0.000 0.967 197 T CB 1.094 69.946 68.868 -0.025 0.000 0.960 197 T HN 0.890 nan 8.240 nan 0.000 0.441 198 H N 0.770 119.785 119.070 -0.091 0.000 3.085 198 H HA 0.332 4.887 4.556 -0.003 0.000 0.356 198 H C 0.752 176.057 175.328 -0.038 0.000 1.178 198 H CA -0.896 55.096 56.048 -0.093 0.000 1.214 198 H CB 1.614 31.283 29.762 -0.154 0.000 1.881 198 H HN 0.577 nan 8.280 nan 0.000 0.538 199 K N 1.403 121.495 120.400 -0.513 0.000 2.442 199 K HA -0.091 4.228 4.320 -0.002 0.000 0.198 199 K C 0.597 177.143 176.600 -0.091 0.000 1.042 199 K CA 1.662 57.806 56.287 -0.238 0.000 0.958 199 K CB -0.117 32.242 32.500 -0.235 0.000 0.766 199 K HN 0.610 nan 8.250 nan 0.000 0.474 200 T N -1.798 112.769 114.554 0.022 0.000 3.139 200 T HA -0.028 4.321 4.350 -0.002 0.000 0.267 200 T C 0.704 175.463 174.700 0.097 0.000 1.164 200 T CA 0.337 62.527 62.100 0.149 0.000 1.075 200 T CB -0.050 69.004 68.868 0.310 0.000 0.904 200 T HN 0.199 nan 8.240 nan 0.000 0.540 201 S N -0.326 115.413 115.700 0.065 0.000 2.550 201 S HA 0.463 4.932 4.470 -0.002 0.000 0.270 201 S C 0.946 175.554 174.600 0.014 0.000 1.145 201 S CA -0.144 58.078 58.200 0.037 0.000 0.852 201 S CB 1.575 64.798 63.200 0.037 0.000 1.119 201 S HN 0.328 nan 8.310 nan 0.000 0.465 202 T N 0.159 114.717 114.554 0.007 0.000 2.978 202 T HA 0.142 4.491 4.350 -0.002 0.000 0.262 202 T C 0.955 175.653 174.700 -0.004 0.000 1.063 202 T CA 0.783 62.882 62.100 -0.002 0.000 1.140 202 T CB -0.475 68.392 68.868 -0.002 0.000 0.886 202 T HN 0.805 nan 8.240 nan 0.000 0.470 203 S N 2.945 118.644 115.700 -0.002 0.000 2.475 203 S HA 0.509 4.978 4.470 -0.002 0.000 0.281 203 S C -2.752 171.841 174.600 -0.012 0.000 1.198 203 S CA -1.643 56.552 58.200 -0.008 0.000 1.063 203 S CB 0.682 63.877 63.200 -0.008 0.000 0.972 203 S HN 0.134 nan 8.310 nan 0.000 0.486 204 P HA 0.093 nan 4.420 nan 0.000 0.264 204 P C -0.550 176.725 177.300 -0.042 0.000 1.179 204 P CA 0.011 63.090 63.100 -0.036 0.000 0.763 204 P CB 0.280 31.951 31.700 -0.048 0.000 0.806 205 I N 2.216 122.753 120.570 -0.055 0.000 2.371 205 I HA 0.133 4.301 4.170 -0.002 0.000 0.290 205 I C 0.062 176.132 176.117 -0.079 0.000 1.028 205 I CA -0.534 60.731 61.300 -0.058 0.000 1.345 205 I CB 1.097 39.060 38.000 -0.062 0.000 1.407 205 I HN 0.012 nan 8.210 nan 0.000 0.501 206 V N 6.483 126.357 119.914 -0.066 0.000 2.376 206 V HA 0.417 4.535 4.120 -0.002 0.000 0.287 206 V C -0.257 175.798 176.094 -0.064 0.000 1.015 206 V CA -0.775 61.480 62.300 -0.075 0.000 0.834 206 V CB 1.238 33.026 31.823 -0.059 0.000 1.001 206 V HN 0.513 nan 8.190 nan 0.000 0.428 207 K N 3.059 123.411 120.400 -0.080 0.000 2.292 207 K HA 0.852 5.171 4.320 -0.002 0.000 0.257 207 K C -0.272 176.318 176.600 -0.016 0.000 0.940 207 K CA -0.192 56.067 56.287 -0.046 0.000 0.811 207 K CB 2.059 34.526 32.500 -0.056 0.000 1.120 207 K HN 0.927 nan 8.250 nan 0.000 0.428 208 S N 1.171 116.889 115.700 0.031 0.000 2.705 208 S HA 0.822 5.291 4.470 -0.002 0.000 0.280 208 S C -1.222 173.493 174.600 0.192 0.000 1.174 208 S CA -1.070 57.174 58.200 0.074 0.000 0.823 208 S CB 0.944 64.130 63.200 -0.024 0.000 1.162 208 S HN 0.462 nan 8.310 nan 0.000 0.487 209 F N -0.984 119.018 119.950 0.086 0.000 2.641 209 F HA 0.736 5.261 4.527 -0.003 0.000 0.308 209 F C -1.437 174.441 175.800 0.130 0.000 1.105 209 F CA -1.028 57.023 58.000 0.085 0.000 0.964 209 F CB 0.897 39.941 39.000 0.073 0.000 1.294 209 F HN 0.416 nan 8.300 nan 0.000 0.442 210 N N 2.353 121.182 118.700 0.215 0.000 2.499 210 N HA 0.289 5.027 4.740 -0.002 0.000 0.281 210 N C 0.760 176.493 175.510 0.371 0.000 1.098 210 N CA -0.564 52.583 53.050 0.162 0.000 0.979 210 N CB 1.885 40.438 38.487 0.109 0.000 1.121 210 N HN 0.847 nan 8.380 nan 0.000 0.466 211 R N 1.792 122.473 120.500 0.301 0.000 2.115 211 R HA -0.140 4.198 4.340 -0.002 0.000 0.230 211 R C 1.049 177.472 176.300 0.205 0.000 1.111 211 R CA 1.392 57.700 56.100 0.346 0.000 0.976 211 R CB 0.039 30.445 30.300 0.178 0.000 0.870 211 R HN 0.635 nan 8.270 nan 0.000 0.445 212 N N -0.047 118.733 118.700 0.133 0.000 2.069 212 N HA -0.160 4.579 4.740 -0.002 0.000 0.191 212 N C 0.421 175.986 175.510 0.091 0.000 1.031 212 N CA 1.373 54.477 53.050 0.090 0.000 0.852 212 N CB 0.058 38.580 38.487 0.059 0.000 1.018 212 N HN 0.220 nan 8.380 nan 0.000 0.423 213 E N 0.000 120.264 120.200 0.107 0.000 2.725 213 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 213 E CA 0.000 56.449 56.400 0.081 0.000 0.976 213 E CB 0.000 29.732 29.700 0.053 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440