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 3d4r_1_E DATA FIRST_RESID -2 DATA SEQUENCE FQGXKIPKIY VEGELNDGDR VAIEKDGNAI IFLEKXXEYS GNGKLLYQVI DATA SEQUENCE YDDLAKYXSL DTLKKDVLIQ YPDKHTLTYL KAGTKLISVP AEGYKVYPIX DATA SEQUENCE DFGFRVLKGY RLATLESKKG DLRYVNSPVS GTVIFXNEIP SERANYVFYX DATA SEQUENCE LEE 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 -2 F HA 0.000 nan 4.527 nan 0.000 0.279 -2 F C 0.000 175.816 175.800 0.027 0.000 0.967 -2 F CA 0.000 58.020 58.000 0.033 0.000 1.383 -2 F CB 0.000 39.018 39.000 0.030 0.000 1.145 -1 Q N 1.173 120.713 119.800 -0.433 0.000 2.394 -1 Q HA 0.424 4.765 4.340 0.002 0.000 0.303 -1 Q C 0.173 176.152 176.000 -0.035 0.000 1.117 -1 Q CA 1.457 57.112 55.803 -0.246 0.000 0.966 -1 Q CB 0.425 28.978 28.738 -0.308 0.000 1.275 -1 Q HN 0.802 nan 8.270 nan 0.000 0.429 3 I N 4.901 125.340 120.570 -0.218 0.000 2.668 3 I HA 0.131 4.302 4.170 0.002 0.000 0.285 3 I C -2.023 173.936 176.117 -0.263 0.000 1.168 3 I CA -1.368 59.729 61.300 -0.338 0.000 1.424 3 I CB 0.780 38.545 38.000 -0.392 0.000 1.377 3 I HN 0.465 nan 8.210 nan 0.000 0.560 4 P HA 0.072 nan 4.420 nan 0.000 0.269 4 P C -1.329 175.964 177.300 -0.013 0.000 1.215 4 P CA -0.326 62.727 63.100 -0.077 0.000 0.780 4 P CB 0.438 32.215 31.700 0.128 0.000 0.898 5 K N 1.990 122.377 120.400 -0.022 0.000 2.240 5 K HA 0.483 4.804 4.320 0.002 0.000 0.271 5 K C 0.055 176.649 176.600 -0.010 0.000 1.018 5 K CA -0.468 55.794 56.287 -0.042 0.000 0.874 5 K CB 0.311 32.784 32.500 -0.044 0.000 1.098 5 K HN 0.397 nan 8.250 nan 0.000 0.458 6 I N 3.051 123.585 120.570 -0.060 0.000 2.377 6 I HA 0.447 4.619 4.170 0.002 0.000 0.293 6 I C -0.817 175.179 176.117 -0.202 0.000 0.987 6 I CA -1.048 60.234 61.300 -0.029 0.000 1.185 6 I CB 1.104 39.104 38.000 -0.000 0.000 1.341 6 I HN 0.582 nan 8.210 nan 0.000 0.455 7 Y N 4.875 125.147 120.300 -0.046 0.000 2.376 7 Y HA 0.641 5.195 4.550 0.005 0.000 0.340 7 Y C -0.233 175.588 175.900 -0.132 0.000 0.965 7 Y CA -0.960 57.110 58.100 -0.051 0.000 1.078 7 Y CB 1.935 40.380 38.460 -0.025 0.000 1.193 7 Y HN 0.138 nan 8.280 nan 0.000 0.452 8 V N 2.489 122.401 119.914 -0.002 0.000 2.735 8 V HA 0.339 4.460 4.120 0.002 0.000 0.310 8 V C -0.445 175.679 176.094 0.049 0.000 1.061 8 V CA -1.440 60.784 62.300 -0.128 0.000 0.913 8 V CB 1.929 33.484 31.823 -0.447 0.000 1.005 8 V HN 0.814 nan 8.190 nan 0.000 0.428 9 E N 2.356 122.581 120.200 0.042 0.000 2.404 9 E HA 0.474 4.825 4.350 0.002 0.000 0.261 9 E C 1.064 177.732 176.600 0.114 0.000 1.074 9 E CA 0.272 56.741 56.400 0.114 0.000 0.917 9 E CB 0.645 30.390 29.700 0.074 0.000 0.965 9 E HN 1.203 nan 8.360 nan 0.000 0.433 10 G N 1.944 110.834 108.800 0.150 0.000 2.267 10 G HA2 -0.304 3.657 3.960 0.002 0.000 0.257 10 G HA3 -0.304 3.657 3.960 0.002 0.000 0.257 10 G C 0.253 175.106 174.900 -0.080 0.000 0.998 10 G CA 0.329 45.453 45.100 0.040 0.000 0.620 10 G HN 0.594 nan 8.290 nan 0.000 0.529 11 E N 0.904 121.061 120.200 -0.072 0.000 2.594 11 E HA 0.428 4.780 4.350 0.002 0.000 0.300 11 E C 1.388 177.658 176.600 -0.551 0.000 1.568 11 E CA 0.533 56.836 56.400 -0.162 0.000 1.811 11 E CB -0.959 28.737 29.700 -0.006 0.000 1.458 11 E HN 1.282 nan 8.360 nan 0.000 0.470 12 L N 2.350 123.089 121.223 -0.807 0.000 2.791 12 L HA -0.005 4.336 4.340 0.002 0.000 0.276 12 L C 0.627 177.195 176.870 -0.503 0.000 1.136 12 L CA 0.109 54.288 54.840 -1.102 0.000 1.008 12 L CB -1.846 39.878 42.059 -0.558 0.000 1.348 12 L HN 0.360 nan 8.230 nan 0.000 0.476 13 N N 0.911 119.396 118.700 -0.359 0.000 3.283 13 N HA 0.674 5.415 4.740 0.002 0.000 0.338 13 N C 0.422 175.969 175.510 0.062 0.000 1.517 13 N CA 0.030 53.037 53.050 -0.071 0.000 0.733 13 N CB 0.435 38.906 38.487 -0.027 0.000 1.797 13 N HN 0.304 nan 8.380 nan 0.000 0.637 14 D N -1.848 118.589 120.400 0.061 0.000 2.328 14 D HA 0.333 4.975 4.640 0.002 0.000 0.221 14 D C 0.848 177.203 176.300 0.091 0.000 1.072 14 D CA 0.120 54.166 54.000 0.076 0.000 0.850 14 D CB -0.625 40.202 40.800 0.045 0.000 0.922 14 D HN 0.738 nan 8.370 nan 0.000 0.516 15 G N -0.254 108.614 108.800 0.113 0.000 2.563 15 G HA2 0.404 4.365 3.960 0.002 0.000 0.283 15 G HA3 0.404 4.365 3.960 0.002 0.000 0.283 15 G C -0.312 174.661 174.900 0.122 0.000 1.309 15 G CA -0.271 44.886 45.100 0.096 0.000 1.022 15 G HN 0.186 nan 8.290 nan 0.000 0.501 16 D N -0.128 120.336 120.400 0.107 0.000 2.399 16 D HA 0.308 4.949 4.640 0.002 0.000 0.241 16 D C 0.527 176.975 176.300 0.247 0.000 1.133 16 D CA 0.644 54.748 54.000 0.172 0.000 0.890 16 D CB 0.997 41.931 40.800 0.223 0.000 1.201 16 D HN 0.215 nan 8.370 nan 0.000 0.432 17 R N 0.245 120.834 120.500 0.149 0.000 2.803 17 R HA 0.716 5.057 4.340 0.002 0.000 0.276 17 R C -0.984 175.212 176.300 -0.173 0.000 0.978 17 R CA -1.074 54.997 56.100 -0.047 0.000 0.939 17 R CB 2.461 32.587 30.300 -0.291 0.000 1.179 17 R HN 0.202 nan 8.270 nan 0.000 0.472 18 V N 0.902 120.558 119.914 -0.429 0.000 2.709 18 V HA 0.800 4.921 4.120 0.002 0.000 0.308 18 V C -1.167 174.537 176.094 -0.651 0.000 1.062 18 V CA -0.521 61.352 62.300 -0.712 0.000 0.901 18 V CB 1.795 32.883 31.823 -1.225 0.000 1.003 18 V HN 0.921 nan 8.190 nan 0.000 0.425 19 A N 7.487 129.903 122.820 -0.673 0.000 2.292 19 A HA 0.829 5.150 4.320 0.002 0.000 0.319 19 A C -0.769 176.510 177.584 -0.508 0.000 1.206 19 A CA -0.606 51.033 52.037 -0.663 0.000 0.835 19 A CB 0.739 19.154 19.000 -0.975 0.000 1.164 19 A HN 0.684 nan 8.150 nan 0.000 0.505 20 I N 2.703 123.022 120.570 -0.419 0.000 2.354 20 I HA 0.348 4.519 4.170 0.002 0.000 0.286 20 I C 0.212 176.182 176.117 -0.246 0.000 1.007 20 I CA 0.040 61.091 61.300 -0.416 0.000 1.167 20 I CB 0.487 38.151 38.000 -0.560 0.000 1.320 20 I HN 0.780 nan 8.210 nan 0.000 0.458 21 E N 3.340 123.424 120.200 -0.194 0.000 2.334 21 E HA 0.570 4.921 4.350 0.002 0.000 0.256 21 E C 0.320 176.864 176.600 -0.093 0.000 0.958 21 E CA -0.873 55.470 56.400 -0.094 0.000 0.821 21 E CB 0.786 30.462 29.700 -0.041 0.000 1.269 21 E HN 0.415 nan 8.360 nan 0.000 0.413 22 K N -0.400 119.970 120.400 -0.050 0.000 3.177 22 K HA -0.224 4.097 4.320 0.002 0.000 0.266 22 K C 0.078 176.656 176.600 -0.035 0.000 0.937 22 K CA 1.893 58.158 56.287 -0.036 0.000 0.702 22 K CB -3.039 29.441 32.500 -0.034 0.000 1.365 22 K HN 1.109 nan 8.250 nan 0.000 0.466 23 D N -1.949 118.432 120.400 -0.030 0.000 2.829 23 D HA 0.324 4.965 4.640 0.002 0.000 0.219 23 D C 1.640 177.943 176.300 0.004 0.000 1.239 23 D CA 2.029 56.026 54.000 -0.005 0.000 0.685 23 D CB -1.831 38.979 40.800 0.016 0.000 0.950 23 D HN 2.502 nan 8.370 nan 0.000 0.398 24 G N -0.062 108.696 108.800 -0.070 0.000 2.308 24 G HA2 -0.292 3.669 3.960 0.002 0.000 0.221 24 G HA3 -0.292 3.669 3.960 0.002 0.000 0.221 24 G C 1.178 176.012 174.900 -0.111 0.000 1.032 24 G CA 0.764 45.814 45.100 -0.084 0.000 0.623 24 G HN 0.960 nan 8.290 nan 0.000 0.506 25 N N 1.729 120.388 118.700 -0.068 0.000 2.461 25 N HA 0.420 5.162 4.740 0.002 0.000 0.188 25 N C 0.633 176.098 175.510 -0.074 0.000 1.134 25 N CA 1.148 54.167 53.050 -0.051 0.000 0.878 25 N CB 0.414 38.887 38.487 -0.023 0.000 0.972 25 N HN 1.021 nan 8.380 nan 0.000 0.456 26 A N 0.636 123.384 122.820 -0.121 0.000 2.353 26 A HA 0.689 5.010 4.320 0.002 0.000 0.299 26 A C -0.664 176.794 177.584 -0.209 0.000 1.089 26 A CA -0.537 51.426 52.037 -0.123 0.000 0.736 26 A CB 1.040 19.987 19.000 -0.089 0.000 1.195 26 A HN 0.079 nan 8.150 nan 0.000 0.447 27 I N 3.195 123.635 120.570 -0.216 0.000 2.439 27 I HA 0.359 4.530 4.170 0.002 0.000 0.285 27 I C -1.349 174.568 176.117 -0.334 0.000 1.021 27 I CA -0.435 60.652 61.300 -0.355 0.000 1.091 27 I CB 1.775 39.566 38.000 -0.349 0.000 1.242 27 I HN 0.458 nan 8.210 nan 0.000 0.439 28 I N 6.628 126.949 120.570 -0.414 0.000 2.420 28 I HA 0.304 4.475 4.170 0.002 0.000 0.282 28 I C -0.454 175.426 176.117 -0.395 0.000 1.019 28 I CA -0.141 60.991 61.300 -0.281 0.000 1.130 28 I CB 0.524 38.432 38.000 -0.154 0.000 1.262 28 I HN 0.233 nan 8.210 nan 0.000 0.454 29 F N 6.415 126.267 119.950 -0.163 0.000 2.504 29 F HA 0.366 4.893 4.527 -0.000 0.000 0.369 29 F C 0.322 176.060 175.800 -0.104 0.000 1.082 29 F CA 0.053 57.955 58.000 -0.164 0.000 1.216 29 F CB 0.339 39.266 39.000 -0.122 0.000 1.108 29 F HN 0.209 nan 8.300 nan 0.000 0.554 30 L N 3.981 125.224 121.223 0.034 0.000 2.334 30 L HA 0.532 4.873 4.340 0.002 0.000 0.273 30 L C -0.023 176.885 176.870 0.064 0.000 1.013 30 L CA -0.860 53.995 54.840 0.024 0.000 0.816 30 L CB 1.652 43.681 42.059 -0.050 0.000 1.278 30 L HN 0.596 nan 8.230 nan 0.000 0.431 31 E N 1.906 122.141 120.200 0.058 0.000 2.316 31 E HA 0.466 4.817 4.350 0.002 0.000 0.258 31 E C -1.042 175.589 176.600 0.050 0.000 0.952 31 E CA -0.983 55.452 56.400 0.058 0.000 0.818 31 E CB 1.855 31.585 29.700 0.050 0.000 1.260 31 E HN 0.555 nan 8.360 nan 0.000 0.416 36 Y N 0.591 120.883 120.300 -0.015 0.000 2.352 36 Y HA 0.662 5.211 4.550 -0.001 0.000 0.339 36 Y C 0.831 176.717 175.900 -0.022 0.000 0.992 36 Y CA 0.123 58.206 58.100 -0.029 0.000 1.100 36 Y CB 2.116 40.544 38.460 -0.053 0.000 1.192 36 Y HN 0.641 nan 8.280 nan 0.000 0.458 37 S N 3.757 119.111 115.700 -0.576 0.000 2.952 37 S HA 0.424 4.895 4.470 0.002 0.000 0.251 37 S C 0.574 174.796 174.600 -0.631 0.000 1.021 37 S CA -0.083 57.849 58.200 -0.447 0.000 1.067 37 S CB -0.432 62.645 63.200 -0.206 0.000 1.002 37 S HN 0.940 nan 8.310 nan 0.000 0.574 38 G N 1.439 109.429 108.800 -1.351 0.000 2.611 38 G HA2 0.366 4.327 3.960 0.002 0.000 0.273 38 G HA3 0.366 4.327 3.960 0.002 0.000 0.273 38 G C 0.556 175.266 174.900 -0.318 0.000 1.305 38 G CA 0.045 44.673 45.100 -0.786 0.000 1.010 38 G HN 0.439 nan 8.290 nan 0.000 0.509 39 N N -0.534 118.118 118.700 -0.080 0.000 2.314 39 N HA 0.162 4.904 4.740 0.002 0.000 0.200 39 N C 0.850 176.406 175.510 0.077 0.000 1.135 39 N CA 0.217 53.270 53.050 0.005 0.000 0.835 39 N CB 0.257 38.736 38.487 -0.014 0.000 0.989 39 N HN 0.522 nan 8.380 nan 0.000 0.478 40 G N -0.014 108.905 108.800 0.198 0.000 2.509 40 G HA2 0.347 4.308 3.960 0.002 0.000 0.269 40 G HA3 0.347 4.308 3.960 0.002 0.000 0.269 40 G C -0.998 173.941 174.900 0.065 0.000 1.416 40 G CA -0.706 44.459 45.100 0.108 0.000 1.052 40 G HN 0.288 nan 8.290 nan 0.000 0.542 41 K N -0.507 119.863 120.400 -0.050 0.000 2.376 41 K HA 0.508 4.829 4.320 0.002 0.000 0.257 41 K C -0.723 175.771 176.600 -0.176 0.000 0.939 41 K CA -0.542 55.712 56.287 -0.056 0.000 0.809 41 K CB 1.254 33.740 32.500 -0.023 0.000 1.121 41 K HN 0.274 nan 8.250 nan 0.000 0.425 42 L N 5.406 126.520 121.223 -0.181 0.000 2.326 42 L HA 0.385 4.726 4.340 0.002 0.000 0.278 42 L C -0.482 176.216 176.870 -0.286 0.000 1.092 42 L CA -0.619 53.992 54.840 -0.382 0.000 0.810 42 L CB 0.656 42.407 42.059 -0.513 0.000 1.153 42 L HN 0.446 nan 8.230 nan 0.000 0.439 43 L N 3.629 124.643 121.223 -0.348 0.000 2.341 43 L HA 0.477 4.818 4.340 0.002 0.000 0.278 43 L C -1.104 175.697 176.870 -0.116 0.000 1.005 43 L CA -0.763 54.017 54.840 -0.100 0.000 0.818 43 L CB 1.410 43.441 42.059 -0.047 0.000 1.259 43 L HN 0.397 nan 8.230 nan 0.000 0.418 44 Y N 0.782 121.137 120.300 0.091 0.000 2.387 44 Y HA 0.301 4.853 4.550 0.004 0.000 0.336 44 Y C 0.426 176.361 175.900 0.058 0.000 1.067 44 Y CA -0.584 57.577 58.100 0.101 0.000 1.114 44 Y CB 1.402 39.883 38.460 0.035 0.000 1.208 44 Y HN 0.512 nan 8.280 nan 0.000 0.458 45 Q N 2.570 122.433 119.800 0.104 0.000 2.337 45 Q HA 0.431 4.772 4.340 0.002 0.000 0.270 45 Q C -0.774 175.182 176.000 -0.073 0.000 1.002 45 Q CA -0.424 55.241 55.803 -0.229 0.000 0.888 45 Q CB 0.696 29.212 28.738 -0.368 0.000 1.222 45 Q HN 0.660 nan 8.270 nan 0.000 0.400 46 V N 1.470 121.325 119.914 -0.099 0.000 3.019 46 V HA 0.555 4.676 4.120 0.002 0.000 0.317 46 V C 0.012 176.113 176.094 0.012 0.000 1.094 46 V CA -1.125 61.171 62.300 -0.007 0.000 1.000 46 V CB 1.374 33.219 31.823 0.038 0.000 1.060 46 V HN 0.774 nan 8.190 nan 0.000 0.443 47 I N 2.164 122.764 120.570 0.050 0.000 2.648 47 I HA 0.114 4.285 4.170 0.002 0.000 0.284 47 I C -0.022 176.174 176.117 0.131 0.000 1.153 47 I CA -0.011 61.337 61.300 0.079 0.000 1.426 47 I CB 0.280 38.318 38.000 0.063 0.000 1.381 47 I HN 0.796 nan 8.210 nan 0.000 0.571 48 Y N 6.564 126.892 120.300 0.046 0.000 2.632 48 Y HA 0.070 4.620 4.550 0.001 0.000 0.329 48 Y C -0.061 175.914 175.900 0.124 0.000 1.174 48 Y CA 0.705 58.865 58.100 0.099 0.000 1.469 48 Y CB 0.264 38.784 38.460 0.100 0.000 1.242 48 Y HN 0.563 nan 8.280 nan 0.000 0.540 49 D N 2.896 123.090 120.400 -0.344 0.000 2.692 49 D HA 0.147 4.788 4.640 0.002 0.000 0.290 49 D C -1.693 174.447 176.300 -0.267 0.000 1.281 49 D CA -0.640 53.225 54.000 -0.226 0.000 0.804 49 D CB 1.389 42.136 40.800 -0.089 0.000 1.331 49 D HN 0.464 nan 8.370 nan 0.000 0.432 50 D N 1.001 121.322 120.400 -0.132 0.000 2.525 50 D HA -0.020 4.622 4.640 0.002 0.000 0.235 50 D C 1.201 177.299 176.300 -0.337 0.000 1.137 50 D CA -0.017 53.927 54.000 -0.093 0.000 0.868 50 D CB 0.676 41.449 40.800 -0.046 0.000 1.180 50 D HN 0.260 nan 8.370 nan 0.000 0.465 51 L N 2.949 123.753 121.223 -0.698 0.000 2.275 51 L HA -0.057 4.284 4.340 0.002 0.000 0.215 51 L C 2.005 178.613 176.870 -0.437 0.000 1.119 51 L CA 1.415 55.817 54.840 -0.730 0.000 0.790 51 L CB -0.423 40.880 42.059 -1.259 0.000 0.919 51 L HN 0.496 nan 8.230 nan 0.000 0.443 52 A N -0.466 122.110 122.820 -0.407 0.000 2.125 52 A HA -0.190 4.131 4.320 0.002 0.000 0.219 52 A C 2.265 179.691 177.584 -0.263 0.000 1.156 52 A CA 1.486 53.350 52.037 -0.287 0.000 0.671 52 A CB -0.686 18.223 19.000 -0.151 0.000 0.794 52 A HN 0.473 nan 8.150 nan 0.000 0.459 53 K N -1.801 118.377 120.400 -0.371 0.000 2.555 53 K HA 0.131 4.452 4.320 0.002 0.000 0.193 53 K C -0.004 176.152 176.600 -0.741 0.000 1.032 53 K CA 0.438 56.410 56.287 -0.526 0.000 1.004 53 K CB -1.179 30.952 32.500 -0.614 0.000 0.804 53 K HN 0.600 nan 8.250 nan 0.000 0.496 57 L N 0.531 121.747 121.223 -0.012 0.000 4.932 57 L HA -0.360 3.981 4.340 0.002 0.000 0.053 57 L C 1.612 178.495 176.870 0.022 0.000 3.391 57 L CA 3.035 57.880 54.840 0.007 0.000 1.344 57 L CB -1.738 40.327 42.059 0.009 0.000 3.088 57 L HN 1.213 nan 8.230 nan 0.000 0.942 58 D N -1.048 119.367 120.400 0.025 0.000 2.398 58 D HA 0.373 5.015 4.640 0.002 0.000 0.210 58 D C 0.713 177.022 176.300 0.014 0.000 1.094 58 D CA 1.033 55.059 54.000 0.044 0.000 0.839 58 D CB 0.260 41.093 40.800 0.055 0.000 0.963 58 D HN 0.528 nan 8.370 nan 0.000 0.506 59 T N 0.569 115.118 114.554 -0.009 0.000 2.823 59 T HA 0.546 4.897 4.350 0.002 0.000 0.279 59 T C -0.144 174.531 174.700 -0.043 0.000 0.998 59 T CA -0.500 61.586 62.100 -0.023 0.000 0.994 59 T CB 1.950 70.809 68.868 -0.015 0.000 0.960 59 T HN 0.163 nan 8.240 nan 0.000 0.448 60 L N 3.259 124.447 121.223 -0.057 0.000 2.490 60 L HA 0.189 4.530 4.340 0.002 0.000 0.274 60 L C 1.594 178.440 176.870 -0.040 0.000 1.201 60 L CA 0.649 55.451 54.840 -0.063 0.000 0.869 60 L CB 0.384 42.386 42.059 -0.094 0.000 1.123 60 L HN 0.655 nan 8.230 nan 0.000 0.484 61 K N 1.785 122.174 120.400 -0.018 0.000 2.323 61 K HA 0.145 4.466 4.320 0.002 0.000 0.197 61 K C 0.045 176.647 176.600 0.003 0.000 1.043 61 K CA 0.541 56.826 56.287 -0.004 0.000 0.997 61 K CB 0.350 32.853 32.500 0.006 0.000 0.807 61 K HN 0.445 nan 8.250 nan 0.000 0.497 62 K N 0.704 121.105 120.400 0.001 0.000 2.482 62 K HA 0.192 4.513 4.320 0.002 0.000 0.257 62 K C -1.578 174.986 176.600 -0.059 0.000 0.969 62 K CA -0.861 55.421 56.287 -0.009 0.000 0.842 62 K CB 1.893 34.403 32.500 0.017 0.000 1.359 62 K HN -0.165 nan 8.250 nan 0.000 0.441 63 D N 1.564 121.940 120.400 -0.041 0.000 2.417 63 D HA 0.148 4.790 4.640 0.002 0.000 0.250 63 D C -0.689 175.573 176.300 -0.063 0.000 1.166 63 D CA 0.256 54.225 54.000 -0.051 0.000 0.881 63 D CB 0.823 41.678 40.800 0.092 0.000 1.164 63 D HN 0.015 nan 8.370 nan 0.000 0.467 64 V N 3.138 122.975 119.914 -0.129 0.000 2.876 64 V HA 0.465 4.586 4.120 0.002 0.000 0.312 64 V C -0.275 175.825 176.094 0.010 0.000 1.085 64 V CA -0.967 61.272 62.300 -0.101 0.000 0.945 64 V CB 2.375 34.076 31.823 -0.203 0.000 1.017 64 V HN 0.361 nan 8.190 nan 0.000 0.428 65 L N 4.824 126.112 121.223 0.109 0.000 2.385 65 L HA 0.718 5.059 4.340 0.002 0.000 0.273 65 L C -1.267 175.717 176.870 0.189 0.000 0.990 65 L CA -0.312 54.631 54.840 0.172 0.000 0.821 65 L CB 1.559 43.679 42.059 0.102 0.000 1.279 65 L HN 0.597 nan 8.230 nan 0.000 0.412 66 I N 4.370 125.009 120.570 0.115 0.000 2.406 66 I HA 0.380 4.551 4.170 0.002 0.000 0.290 66 I C -0.622 175.387 176.117 -0.179 0.000 0.999 66 I CA -0.442 60.841 61.300 -0.028 0.000 1.124 66 I CB 1.854 39.781 38.000 -0.121 0.000 1.289 66 I HN 0.597 nan 8.210 nan 0.000 0.441 67 Q N 5.839 125.569 119.800 -0.116 0.000 2.325 67 Q HA 0.395 4.736 4.340 0.002 0.000 0.262 67 Q C -1.806 174.036 176.000 -0.264 0.000 0.968 67 Q CA -0.704 55.050 55.803 -0.082 0.000 0.877 67 Q CB 1.230 30.032 28.738 0.107 0.000 1.253 67 Q HN 0.539 nan 8.270 nan 0.000 0.448 68 Y N 5.878 126.217 120.300 0.065 0.000 2.504 68 Y HA 0.275 4.825 4.550 0.000 0.000 0.339 68 Y C -1.832 174.020 175.900 -0.081 0.000 0.974 68 Y CA -2.304 55.785 58.100 -0.018 0.000 1.232 68 Y CB 1.058 39.508 38.460 -0.017 0.000 1.108 68 Y HN 0.681 nan 8.280 nan 0.000 0.509 69 P HA -0.080 nan 4.420 nan 0.000 0.218 69 P C 1.463 178.629 177.300 -0.222 0.000 1.152 69 P CA 1.918 64.945 63.100 -0.121 0.000 0.826 69 P CB 0.207 31.837 31.700 -0.117 0.000 0.790 70 D N 1.461 121.770 120.400 -0.152 0.000 2.126 70 D HA -0.225 4.416 4.640 0.002 0.000 0.190 70 D C 1.700 177.869 176.300 -0.218 0.000 1.001 70 D CA 1.580 55.483 54.000 -0.163 0.000 0.841 70 D CB -1.099 39.648 40.800 -0.088 0.000 0.949 70 D HN 0.171 nan 8.370 nan 0.000 0.446 71 K N -0.578 119.768 120.400 -0.090 0.000 2.525 71 K HA -0.026 4.295 4.320 0.002 0.000 0.192 71 K C 0.153 176.812 176.600 0.098 0.000 1.029 71 K CA 0.499 56.797 56.287 0.019 0.000 1.029 71 K CB -0.087 32.457 32.500 0.074 0.000 0.814 71 K HN 0.683 nan 8.250 nan 0.000 0.503 72 H N 0.201 119.315 119.070 0.074 0.000 2.776 72 H HA -0.129 4.429 4.556 0.002 0.000 0.300 72 H C -0.488 174.898 175.328 0.096 0.000 1.161 72 H CA 1.138 57.222 56.048 0.061 0.000 1.147 72 H CB -2.047 27.737 29.762 0.037 0.000 1.366 72 H HN 0.097 nan 8.280 nan 0.000 0.397 73 T N 0.983 115.675 114.554 0.230 0.000 2.876 73 T HA 0.613 4.964 4.350 0.002 0.000 0.289 73 T C 0.307 175.240 174.700 0.389 0.000 1.014 73 T CA -0.828 61.435 62.100 0.271 0.000 0.986 73 T CB 2.322 71.324 68.868 0.223 0.000 1.021 73 T HN 0.296 nan 8.240 nan 0.000 0.458 74 L N -0.348 121.078 121.223 0.337 0.000 2.376 74 L HA 1.017 5.358 4.340 0.002 0.000 0.258 74 L C -0.500 176.572 176.870 0.337 0.000 1.013 74 L CA -0.635 54.404 54.840 0.332 0.000 0.822 74 L CB 1.970 44.190 42.059 0.269 0.000 1.388 74 L HN 0.572 nan 8.230 nan 0.000 0.413 75 T N 0.522 115.269 114.554 0.323 0.000 2.916 75 T HA 0.533 4.885 4.350 0.002 0.000 0.298 75 T C -1.953 172.883 174.700 0.228 0.000 1.031 75 T CA -0.265 61.999 62.100 0.275 0.000 0.993 75 T CB 0.665 69.725 68.868 0.320 0.000 1.045 75 T HN 0.717 nan 8.240 nan 0.000 0.454 76 Y N 5.525 125.862 120.300 0.062 0.000 2.328 76 Y HA 0.679 5.231 4.550 0.003 0.000 0.337 76 Y C -1.290 174.617 175.900 0.012 0.000 0.966 76 Y CA -1.030 57.075 58.100 0.009 0.000 1.136 76 Y CB 0.850 39.293 38.460 -0.028 0.000 1.170 76 Y HN 0.520 nan 8.280 nan 0.000 0.470 77 L N 7.108 127.955 121.223 -0.627 0.000 2.337 77 L HA 0.315 4.656 4.340 0.002 0.000 0.269 77 L C -0.069 176.367 176.870 -0.724 0.000 1.018 77 L CA -0.819 53.705 54.840 -0.527 0.000 0.876 77 L CB 0.888 42.802 42.059 -0.241 0.000 1.236 77 L HN 0.428 nan 8.230 nan 0.000 0.436 78 K N 1.984 121.902 120.400 -0.804 0.000 2.380 78 K HA 0.504 4.826 4.320 0.002 0.000 0.267 78 K C 0.552 177.016 176.600 -0.227 0.000 0.990 78 K CA 0.120 56.122 56.287 -0.475 0.000 0.946 78 K CB 1.208 33.578 32.500 -0.217 0.000 0.937 78 K HN 0.612 nan 8.250 nan 0.000 0.491 79 A N 1.354 124.101 122.820 -0.121 0.000 2.531 79 A HA 0.453 4.774 4.320 0.002 0.000 0.236 79 A C 1.561 179.108 177.584 -0.061 0.000 1.062 79 A CA 0.762 52.755 52.037 -0.073 0.000 0.760 79 A CB -0.862 18.119 19.000 -0.032 0.000 0.995 79 A HN 2.058 nan 8.150 nan 0.000 0.501 80 G N 1.242 110.012 108.800 -0.051 0.000 2.217 80 G HA2 -0.209 3.752 3.960 0.002 0.000 0.246 80 G HA3 -0.209 3.752 3.960 0.002 0.000 0.246 80 G C 0.493 175.368 174.900 -0.041 0.000 0.990 80 G CA 0.417 45.495 45.100 -0.037 0.000 0.627 80 G HN 1.262 nan 8.290 nan 0.000 0.522 81 T N 1.951 116.466 114.554 -0.065 0.000 2.853 81 T HA 0.437 4.788 4.350 0.002 0.000 0.298 81 T C 0.254 174.932 174.700 -0.036 0.000 0.978 81 T CA 0.855 62.919 62.100 -0.059 0.000 1.152 81 T CB 1.488 70.299 68.868 -0.095 0.000 0.914 81 T HN 0.536 nan 8.240 nan 0.000 0.539 82 K N 4.588 124.981 120.400 -0.013 0.000 2.156 82 K HA 0.583 4.904 4.320 0.002 0.000 0.271 82 K C -0.646 175.969 176.600 0.026 0.000 0.995 82 K CA -0.693 55.598 56.287 0.006 0.000 0.890 82 K CB 0.146 32.654 32.500 0.013 0.000 1.073 82 K HN 0.569 nan 8.250 nan 0.000 0.454 83 L N 4.204 125.456 121.223 0.049 0.000 2.319 83 L HA 0.662 5.003 4.340 0.002 0.000 0.267 83 L C 0.337 177.282 176.870 0.125 0.000 1.011 83 L CA -1.337 53.562 54.840 0.098 0.000 0.818 83 L CB 1.880 44.017 42.059 0.130 0.000 1.316 83 L HN 0.702 nan 8.230 nan 0.000 0.432 84 I N -1.720 118.930 120.570 0.133 0.000 2.525 84 I HA 0.559 4.730 4.170 0.002 0.000 0.301 84 I C -0.440 175.745 176.117 0.114 0.000 0.992 84 I CA -0.304 61.061 61.300 0.108 0.000 1.162 84 I CB 2.034 40.076 38.000 0.070 0.000 1.332 84 I HN 0.398 nan 8.210 nan 0.000 0.458 85 S N 4.179 119.913 115.700 0.056 0.000 2.462 85 S HA 0.562 5.033 4.470 0.002 0.000 0.294 85 S C -0.273 174.302 174.600 -0.042 0.000 1.144 85 S CA -0.554 57.603 58.200 -0.072 0.000 1.088 85 S CB 1.677 64.834 63.200 -0.072 0.000 1.009 85 S HN 0.483 nan 8.310 nan 0.000 0.484 86 V N 6.074 125.959 119.914 -0.049 0.000 2.289 86 V HA 0.336 4.457 4.120 0.002 0.000 0.272 86 V C -2.289 173.851 176.094 0.077 0.000 1.026 86 V CA -1.907 60.411 62.300 0.030 0.000 0.807 86 V CB 0.846 32.698 31.823 0.049 0.000 1.044 86 V HN 0.637 nan 8.190 nan 0.000 0.443 87 P HA 0.384 nan 4.420 nan 0.000 0.275 87 P C -0.564 176.810 177.300 0.124 0.000 1.228 87 P CA -0.166 62.970 63.100 0.061 0.000 0.786 87 P CB 1.545 33.256 31.700 0.020 0.000 0.927 88 A N 2.913 125.837 122.820 0.174 0.000 2.431 88 A HA 0.447 4.768 4.320 0.002 0.000 0.318 88 A C -0.283 177.389 177.584 0.146 0.000 1.330 88 A CA -0.449 51.711 52.037 0.205 0.000 0.804 88 A CB 0.297 19.513 19.000 0.360 0.000 1.135 88 A HN 0.517 nan 8.150 nan 0.000 0.483 89 E N 1.035 121.290 120.200 0.092 0.000 2.248 89 E HA 0.702 5.054 4.350 0.002 0.000 0.267 89 E C 0.000 176.634 176.600 0.055 0.000 0.877 89 E CA -0.683 55.749 56.400 0.053 0.000 0.759 89 E CB 2.528 32.244 29.700 0.027 0.000 1.182 89 E HN 0.877 nan 8.360 nan 0.000 0.418 90 G N 0.599 109.427 108.800 0.047 0.000 2.342 90 G HA2 -0.027 3.934 3.960 0.002 0.000 0.297 90 G HA3 -0.027 3.934 3.960 0.002 0.000 0.297 90 G C -0.738 174.210 174.900 0.081 0.000 1.313 90 G CA -0.733 44.412 45.100 0.075 0.000 0.830 90 G HN 0.558 nan 8.290 nan 0.000 0.506 91 Y N 0.342 120.646 120.300 0.006 0.000 2.165 91 Y HA 0.175 4.726 4.550 0.002 0.000 0.286 91 Y C 0.977 176.872 175.900 -0.008 0.000 1.155 91 Y CA 2.121 60.222 58.100 0.002 0.000 1.164 91 Y CB 0.128 38.595 38.460 0.012 0.000 0.978 91 Y HN 0.320 nan 8.280 nan 0.000 0.513 92 K N 0.020 120.457 120.400 0.062 0.000 2.468 92 K HA 0.553 4.874 4.320 0.002 0.000 0.252 92 K C -1.846 174.717 176.600 -0.061 0.000 0.932 92 K CA -0.896 55.332 56.287 -0.098 0.000 0.794 92 K CB 3.034 35.505 32.500 -0.049 0.000 1.241 92 K HN -0.234 nan 8.250 nan 0.000 0.428 93 V N 3.042 122.840 119.914 -0.194 0.000 2.531 93 V HA 0.369 4.490 4.120 0.002 0.000 0.301 93 V C -1.458 174.511 176.094 -0.208 0.000 1.034 93 V CA -0.878 61.403 62.300 -0.032 0.000 0.865 93 V CB 1.162 33.080 31.823 0.159 0.000 0.995 93 V HN 0.646 nan 8.190 nan 0.000 0.424 94 Y N 6.064 126.429 120.300 0.108 0.000 2.712 94 Y HA 0.462 5.013 4.550 0.002 0.000 0.328 94 Y C -2.205 173.725 175.900 0.050 0.000 0.995 94 Y CA -2.484 55.655 58.100 0.065 0.000 1.283 94 Y CB 1.309 39.811 38.460 0.070 0.000 1.092 94 Y HN 0.461 nan 8.280 nan 0.000 0.519 95 P HA 0.298 nan 4.420 nan 0.000 0.281 95 P C 0.319 177.710 177.300 0.152 0.000 1.264 95 P CA -0.480 62.687 63.100 0.112 0.000 0.824 95 P CB 1.861 33.455 31.700 -0.178 0.000 1.092 99 F N -3.244 116.697 119.950 -0.014 0.000 3.052 99 F HA 0.736 5.264 4.527 0.001 0.000 0.323 99 F C 0.540 175.926 175.800 -0.689 0.000 1.178 99 F CA -0.446 57.224 58.000 -0.550 0.000 0.892 99 F CB 1.012 39.864 39.000 -0.247 0.000 1.416 99 F HN 1.036 nan 8.300 nan 0.000 0.488 100 G N 0.710 109.057 108.800 -0.755 0.000 2.325 100 G HA2 0.244 4.205 3.960 0.002 0.000 0.248 100 G HA3 0.244 4.205 3.960 0.002 0.000 0.248 100 G C -1.069 173.473 174.900 -0.598 0.000 1.108 100 G CA -0.064 44.261 45.100 -1.292 0.000 0.881 100 G HN 1.795 nan 8.290 nan 0.000 0.494 101 F N -2.528 117.276 119.950 -0.244 0.000 2.719 101 F HA 0.785 5.312 4.527 0.000 0.000 0.309 101 F C -0.481 175.248 175.800 -0.119 0.000 1.138 101 F CA -2.157 55.747 58.000 -0.160 0.000 0.943 101 F CB 0.910 39.816 39.000 -0.157 0.000 1.304 101 F HN 0.239 nan 8.300 nan 0.000 0.445 102 R N 1.907 122.515 120.500 0.181 0.000 2.441 102 R HA 0.752 5.093 4.340 0.002 0.000 0.284 102 R C -1.184 175.164 176.300 0.081 0.000 1.070 102 R CA -0.518 55.639 56.100 0.094 0.000 1.047 102 R CB 1.277 31.609 30.300 0.054 0.000 1.016 102 R HN 0.938 nan 8.270 nan 0.000 0.477 103 V N 2.299 122.225 119.914 0.021 0.000 2.914 103 V HA 0.534 4.655 4.120 0.002 0.000 0.314 103 V C -0.381 175.715 176.094 0.004 0.000 1.084 103 V CA -1.165 61.093 62.300 -0.071 0.000 0.963 103 V CB 1.752 33.485 31.823 -0.151 0.000 1.025 103 V HN 0.676 nan 8.190 nan 0.000 0.432 104 L N 1.750 122.989 121.223 0.027 0.000 2.439 104 L HA 0.509 4.850 4.340 0.002 0.000 0.259 104 L C 0.670 177.585 176.870 0.075 0.000 1.129 104 L CA -0.739 54.130 54.840 0.048 0.000 0.803 104 L CB 0.862 42.948 42.059 0.046 0.000 1.161 104 L HN 0.808 nan 8.230 nan 0.000 0.462 105 K N 0.478 120.913 120.400 0.059 0.000 2.489 105 K HA 0.132 4.453 4.320 0.002 0.000 0.278 105 K C 0.836 177.477 176.600 0.068 0.000 1.000 105 K CA 1.049 57.371 56.287 0.059 0.000 1.012 105 K CB 0.211 32.736 32.500 0.041 0.000 0.903 105 K HN 0.812 nan 8.250 nan 0.000 0.485 106 G N 2.790 111.631 108.800 0.069 0.000 2.194 106 G HA2 -0.307 3.654 3.960 0.002 0.000 0.236 106 G HA3 -0.307 3.654 3.960 0.002 0.000 0.236 106 G C -0.314 174.620 174.900 0.057 0.000 0.987 106 G CA 0.191 45.321 45.100 0.049 0.000 0.635 106 G HN 0.721 nan 8.290 nan 0.000 0.520 107 Y N 2.593 122.883 120.300 -0.017 0.000 2.620 107 Y HA 0.434 4.986 4.550 0.003 0.000 0.330 107 Y C 1.119 176.994 175.900 -0.041 0.000 1.186 107 Y CA -0.088 57.999 58.100 -0.022 0.000 1.467 107 Y CB 0.422 38.891 38.460 0.014 0.000 1.262 107 Y HN 0.317 nan 8.280 nan 0.000 0.550 108 R N 6.542 126.769 120.500 -0.455 0.000 2.351 108 R HA 0.127 4.468 4.340 0.002 0.000 0.318 108 R C -0.036 176.125 176.300 -0.232 0.000 1.055 108 R CA 0.130 56.049 56.100 -0.301 0.000 0.968 108 R CB 0.182 30.284 30.300 -0.330 0.000 0.974 108 R HN 1.017 nan 8.270 nan 0.000 0.439 109 L N 3.313 124.434 121.223 -0.171 0.000 2.408 109 L HA 0.357 4.698 4.340 0.002 0.000 0.215 109 L C 0.484 177.235 176.870 -0.199 0.000 1.081 109 L CA 0.226 54.838 54.840 -0.380 0.000 0.840 109 L CB 0.426 41.925 42.059 -0.934 0.000 1.002 109 L HN 0.675 nan 8.230 nan 0.000 0.468 110 A N -0.981 121.822 122.820 -0.029 0.000 2.604 110 A HA 0.659 4.980 4.320 0.002 0.000 0.295 110 A C -0.876 176.823 177.584 0.192 0.000 1.067 110 A CA -0.369 51.749 52.037 0.135 0.000 0.683 110 A CB 1.190 20.314 19.000 0.207 0.000 1.281 110 A HN -0.110 nan 8.150 nan 0.000 0.407 111 T N 2.088 116.786 114.554 0.239 0.000 2.771 111 T HA 0.585 4.936 4.350 0.002 0.000 0.281 111 T C -0.335 174.485 174.700 0.200 0.000 0.982 111 T CA -0.108 62.122 62.100 0.215 0.000 0.978 111 T CB 0.325 69.329 68.868 0.226 0.000 0.930 111 T HN 0.442 nan 8.240 nan 0.000 0.447 112 L N 2.976 124.234 121.223 0.059 0.000 2.322 112 L HA 0.617 4.958 4.340 0.002 0.000 0.279 112 L C 0.335 177.253 176.870 0.079 0.000 1.036 112 L CA -0.734 54.162 54.840 0.094 0.000 0.807 112 L CB 1.461 43.544 42.059 0.040 0.000 1.226 112 L HN 0.597 nan 8.230 nan 0.000 0.433 113 E N 1.753 122.059 120.200 0.178 0.000 2.224 113 E HA 0.350 4.701 4.350 0.002 0.000 0.265 113 E C -0.733 175.977 176.600 0.183 0.000 0.878 113 E CA -0.543 55.962 56.400 0.176 0.000 0.759 113 E CB 1.878 31.773 29.700 0.326 0.000 1.164 113 E HN 0.661 nan 8.360 nan 0.000 0.414 114 S N 3.029 118.771 115.700 0.071 0.000 2.624 114 S HA 0.078 4.549 4.470 0.002 0.000 0.263 114 S C 1.082 175.561 174.600 -0.202 0.000 1.287 114 S CA -0.011 58.183 58.200 -0.010 0.000 0.990 114 S CB 1.083 64.248 63.200 -0.059 0.000 0.950 114 S HN 0.710 nan 8.310 nan 0.000 0.561 115 K N 0.377 120.408 120.400 -0.615 0.000 2.360 115 K HA -0.044 4.278 4.320 0.002 0.000 0.201 115 K C 1.356 177.704 176.600 -0.421 0.000 1.046 115 K CA 1.221 56.865 56.287 -1.071 0.000 0.945 115 K CB -0.272 31.638 32.500 -0.984 0.000 0.750 115 K HN 0.548 nan 8.250 nan 0.000 0.464 116 K N -0.127 120.136 120.400 -0.229 0.000 2.367 116 K HA 0.091 4.412 4.320 0.002 0.000 0.194 116 K C 0.606 177.165 176.600 -0.067 0.000 1.027 116 K CA 0.444 56.660 56.287 -0.119 0.000 1.075 116 K CB 0.682 33.129 32.500 -0.087 0.000 0.845 116 K HN 0.458 nan 8.250 nan 0.000 0.529 117 G N 2.139 110.908 108.800 -0.052 0.000 2.131 117 G HA2 -0.174 3.787 3.960 0.002 0.000 0.223 117 G HA3 -0.174 3.787 3.960 0.002 0.000 0.223 117 G C -0.604 174.289 174.900 -0.011 0.000 0.990 117 G CA -0.226 44.873 45.100 -0.002 0.000 0.671 117 G HN 0.229 nan 8.290 nan 0.000 0.521 118 D N 0.319 120.703 120.400 -0.028 0.000 2.304 118 D HA 0.561 5.202 4.640 0.002 0.000 0.247 118 D C 0.965 177.230 176.300 -0.058 0.000 1.089 118 D CA 0.057 54.034 54.000 -0.038 0.000 0.910 118 D CB 1.478 42.253 40.800 -0.040 0.000 1.199 118 D HN 0.287 nan 8.370 nan 0.000 0.426 119 L N 1.484 122.644 121.223 -0.104 0.000 2.334 119 L HA 0.605 4.946 4.340 0.002 0.000 0.272 119 L C 0.424 177.075 176.870 -0.364 0.000 1.020 119 L CA -0.756 53.947 54.840 -0.229 0.000 0.812 119 L CB 1.430 43.332 42.059 -0.261 0.000 1.264 119 L HN 0.105 nan 8.230 nan 0.000 0.439 120 R N 0.514 120.705 120.500 -0.515 0.000 2.774 120 R HA 0.608 4.949 4.340 0.002 0.000 0.272 120 R C -1.879 174.032 176.300 -0.647 0.000 1.000 120 R CA -0.742 55.086 56.100 -0.454 0.000 0.906 120 R CB 2.445 32.645 30.300 -0.166 0.000 1.227 120 R HN 0.319 nan 8.270 nan 0.000 0.468 121 Y N -0.075 120.236 120.300 0.018 0.000 2.425 121 Y HA 0.437 4.989 4.550 0.002 0.000 0.344 121 Y C -0.419 175.483 175.900 0.002 0.000 0.969 121 Y CA -0.966 57.137 58.100 0.006 0.000 1.052 121 Y CB 2.021 40.469 38.460 -0.020 0.000 1.215 121 Y HN 0.126 nan 8.280 nan 0.000 0.451 122 V N 4.637 124.632 119.914 0.135 0.000 2.333 122 V HA 0.352 4.473 4.120 0.002 0.000 0.274 122 V C -0.495 175.609 176.094 0.015 0.000 1.028 122 V CA -0.762 61.575 62.300 0.061 0.000 0.851 122 V CB 0.390 32.242 31.823 0.049 0.000 1.000 122 V HN 0.724 nan 8.190 nan 0.000 0.456 123 N N 2.172 120.884 118.700 0.020 0.000 2.443 123 N HA 0.319 5.060 4.740 0.002 0.000 0.293 123 N C -0.075 175.438 175.510 0.005 0.000 1.159 123 N CA -0.443 52.609 53.050 0.004 0.000 0.904 123 N CB 1.800 40.299 38.487 0.020 0.000 1.214 123 N HN 0.511 nan 8.380 nan 0.000 0.513 124 S N 1.612 117.332 115.700 0.034 0.000 2.515 124 S HA 0.080 4.551 4.470 0.002 0.000 0.285 124 S C -1.257 173.367 174.600 0.041 0.000 1.265 124 S CA -1.002 57.225 58.200 0.044 0.000 1.079 124 S CB 0.327 63.584 63.200 0.095 0.000 0.877 124 S HN 0.369 nan 8.310 nan 0.000 0.493 125 P HA 0.038 nan 4.420 nan 0.000 0.227 125 P C 0.262 177.583 177.300 0.034 0.000 1.161 125 P CA 0.588 63.707 63.100 0.032 0.000 0.788 125 P CB -0.127 31.590 31.700 0.029 0.000 0.822 126 V N -4.760 115.176 119.914 0.038 0.000 3.160 126 V HA 0.635 4.756 4.120 0.002 0.000 0.310 126 V C -0.336 175.782 176.094 0.041 0.000 1.181 126 V CA -1.142 61.180 62.300 0.037 0.000 1.047 126 V CB 1.550 33.395 31.823 0.036 0.000 1.068 126 V HN -0.234 nan 8.190 nan 0.000 0.441 127 S N 0.626 116.349 115.700 0.038 0.000 2.545 127 S HA 0.882 5.353 4.470 0.002 0.000 0.275 127 S C 0.368 174.989 174.600 0.036 0.000 1.299 127 S CA 0.501 58.724 58.200 0.037 0.000 1.048 127 S CB 0.777 63.996 63.200 0.032 0.000 0.938 127 S HN 1.766 nan 8.310 nan 0.000 0.496 128 G N 1.484 110.306 108.800 0.036 0.000 2.336 128 G HA2 0.400 4.361 3.960 0.002 0.000 0.286 128 G HA3 0.400 4.361 3.960 0.002 0.000 0.286 128 G C -1.559 173.363 174.900 0.036 0.000 1.269 128 G CA -0.720 44.404 45.100 0.039 0.000 0.873 128 G HN 0.582 nan 8.290 nan 0.000 0.494 129 T N 0.695 115.272 114.554 0.038 0.000 2.792 129 T HA 0.538 4.889 4.350 0.002 0.000 0.280 129 T C -0.120 174.584 174.700 0.008 0.000 0.990 129 T CA -0.331 61.782 62.100 0.021 0.000 0.960 129 T CB 1.713 70.606 68.868 0.041 0.000 0.939 129 T HN 0.681 nan 8.240 nan 0.000 0.439 130 V N 5.456 125.320 119.914 -0.083 0.000 2.387 130 V HA 0.191 4.312 4.120 0.002 0.000 0.260 130 V C 1.350 177.405 176.094 -0.065 0.000 1.054 130 V CA -0.144 62.106 62.300 -0.084 0.000 0.967 130 V CB -0.395 31.296 31.823 -0.221 0.000 1.036 130 V HN 0.937 nan 8.190 nan 0.000 0.481 131 I N 1.072 121.724 120.570 0.136 0.000 3.854 131 I HA 0.530 4.701 4.170 0.002 0.000 0.312 131 I C 0.327 176.775 176.117 0.552 0.000 1.273 131 I CA 0.681 62.181 61.300 0.332 0.000 1.298 131 I CB 0.409 38.604 38.000 0.325 0.000 1.071 131 I HN 0.457 nan 8.210 nan 0.000 0.428 135 E N 0.695 120.915 120.200 0.033 0.000 2.413 135 E HA 0.142 4.494 4.350 0.002 0.000 0.263 135 E C -0.138 176.364 176.600 -0.162 0.000 1.015 135 E CA -0.290 55.972 56.400 -0.229 0.000 0.916 135 E CB 0.611 30.175 29.700 -0.226 0.000 0.947 135 E HN 0.332 nan 8.360 nan 0.000 0.440 136 I N 7.275 127.710 120.570 -0.225 0.000 2.505 136 I HA -0.016 4.155 4.170 0.002 0.000 0.287 136 I C -1.587 174.463 176.117 -0.112 0.000 1.104 136 I CA -1.397 59.828 61.300 -0.124 0.000 1.387 136 I CB 0.672 38.600 38.000 -0.121 0.000 1.404 136 I HN 0.519 nan 8.210 nan 0.000 0.528 137 P HA -0.244 nan 4.420 nan 0.000 0.218 137 P C 1.279 178.541 177.300 -0.064 0.000 1.154 137 P CA 1.489 64.554 63.100 -0.058 0.000 0.872 137 P CB 0.170 31.846 31.700 -0.039 0.000 0.790 138 S N -2.615 113.047 115.700 -0.062 0.000 2.540 138 S HA 0.116 4.587 4.470 0.002 0.000 0.218 138 S C 0.482 175.039 174.600 -0.072 0.000 0.977 138 S CA -0.241 57.924 58.200 -0.058 0.000 0.918 138 S CB -0.425 62.748 63.200 -0.045 0.000 0.806 138 S HN 0.096 nan 8.310 nan 0.000 0.496 139 E N 2.059 122.200 120.200 -0.098 0.000 2.346 139 E HA 0.262 4.613 4.350 0.002 0.000 0.239 139 E C -0.653 175.842 176.600 -0.174 0.000 0.943 139 E CA -0.433 55.896 56.400 -0.118 0.000 0.751 139 E CB 1.105 30.738 29.700 -0.112 0.000 1.241 139 E HN 0.316 nan 8.360 nan 0.000 0.423 140 R N 1.617 122.025 120.500 -0.153 0.000 2.585 140 R HA 0.047 4.388 4.340 0.002 0.000 0.275 140 R C 0.443 176.606 176.300 -0.229 0.000 1.018 140 R CA 1.157 57.151 56.100 -0.176 0.000 1.072 140 R CB 0.201 30.430 30.300 -0.118 0.000 0.953 140 R HN 0.704 nan 8.270 nan 0.000 0.419 141 A N 3.098 125.729 122.820 -0.315 0.000 2.860 141 A HA -0.216 4.105 4.320 0.002 0.000 0.267 141 A C -0.766 176.583 177.584 -0.392 0.000 1.421 141 A CA 1.310 53.169 52.037 -0.297 0.000 0.831 141 A CB -1.931 17.001 19.000 -0.114 0.000 1.041 141 A HN 0.899 nan 8.150 nan 0.000 0.623 142 N N -1.385 116.935 118.700 -0.633 0.000 2.272 142 N HA 0.730 5.471 4.740 0.002 0.000 0.305 142 N C -1.150 173.930 175.510 -0.717 0.000 1.103 142 N CA -0.232 52.571 53.050 -0.411 0.000 0.791 142 N CB 1.439 39.813 38.487 -0.189 0.000 1.356 142 N HN 0.291 nan 8.380 nan 0.000 0.486 143 Y N -0.449 119.823 120.300 -0.047 0.000 2.576 143 Y HA 0.551 5.102 4.550 0.002 0.000 0.346 143 Y C -0.287 175.541 175.900 -0.120 0.000 1.018 143 Y CA -0.982 57.050 58.100 -0.113 0.000 1.050 143 Y CB 1.880 40.247 38.460 -0.156 0.000 1.280 143 Y HN 0.118 nan 8.280 nan 0.000 0.474 144 V N 3.131 122.985 119.914 -0.100 0.000 2.577 144 V HA 0.576 4.697 4.120 0.002 0.000 0.303 144 V C -1.726 174.117 176.094 -0.417 0.000 1.042 144 V CA -0.862 61.317 62.300 -0.202 0.000 0.872 144 V CB 0.831 32.494 31.823 -0.266 0.000 0.998 144 V HN 0.584 nan 8.190 nan 0.000 0.423 145 F N 6.547 126.338 119.950 -0.264 0.000 2.404 145 F HA 0.686 5.214 4.527 0.001 0.000 0.339 145 F C -0.112 175.470 175.800 -0.362 0.000 1.105 145 F CA -0.270 57.596 58.000 -0.223 0.000 1.087 145 F CB 1.212 40.160 39.000 -0.087 0.000 1.143 145 F HN 0.444 nan 8.300 nan 0.000 0.491 149 E N 3.602 123.833 120.200 0.050 0.000 2.316 149 E HA 0.233 4.584 4.350 0.002 0.000 0.275 149 E C -0.524 176.098 176.600 0.037 0.000 1.029 149 E CA -0.260 56.165 56.400 0.042 0.000 0.871 149 E CB 1.041 30.765 29.700 0.039 0.000 1.022 149 E HN 0.572 nan 8.360 nan 0.000 0.418 150 E N 0.000 120.221 120.200 0.035 0.000 2.725 150 E HA 0.000 4.351 4.350 0.002 0.000 0.291 150 E CA 0.000 56.420 56.400 0.033 0.000 0.976 150 E CB 0.000 29.720 29.700 0.034 0.000 0.812 150 E HN 0.000 nan 8.360 nan 0.000 0.440