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 2qbh_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.234 175.510 -0.460 0.000 1.280 3 N CA 0.000 52.923 53.050 -0.211 0.000 0.885 3 N CB 0.000 38.407 38.487 -0.134 0.000 1.341 4 Q N -0.769 118.728 119.800 -0.505 0.000 2.193 4 Q HA 0.518 4.858 4.340 -0.000 0.000 0.246 4 Q C -1.487 174.112 176.000 -0.669 0.000 0.959 4 Q CA -0.643 54.931 55.803 -0.381 0.000 0.904 4 Q CB 1.409 30.090 28.738 -0.095 0.000 1.238 4 Q HN 0.443 nan 8.270 nan 0.000 0.469 5 Y N 0.678 121.138 120.300 0.266 0.000 2.307 5 Y HA 0.202 4.752 4.550 -0.000 0.000 0.323 5 Y C -1.305 174.736 175.900 0.236 0.000 1.100 5 Y CA -0.903 57.332 58.100 0.225 0.000 1.140 5 Y CB 0.824 39.377 38.460 0.154 0.000 1.159 5 Y HN 0.554 nan 8.280 nan 0.000 0.436 6 Y N 2.396 122.811 120.300 0.191 0.000 2.304 6 Y HA 0.762 5.312 4.550 -0.000 0.000 0.328 6 Y C 0.112 175.939 175.900 -0.122 0.000 1.123 6 Y CA -0.571 57.452 58.100 -0.128 0.000 1.218 6 Y CB 1.330 39.668 38.460 -0.203 0.000 1.207 6 Y HN 0.715 nan 8.280 nan 0.000 0.495 7 G N 4.145 112.280 108.800 -1.108 0.000 2.557 7 G HA2 0.381 4.341 3.960 -0.000 0.000 0.310 7 G HA3 0.381 4.341 3.960 -0.000 0.000 0.310 7 G C 0.173 174.377 174.900 -1.161 0.000 1.328 7 G CA -0.162 44.376 45.100 -0.938 0.000 0.945 7 G HN 0.863 nan 8.290 nan 0.000 0.494 8 T N 0.940 114.940 114.554 -0.924 0.000 2.645 8 T HA 0.381 4.731 4.350 -0.000 0.000 0.233 8 T C 1.461 175.995 174.700 -0.276 0.000 1.158 8 T CA 0.847 62.677 62.100 -0.450 0.000 1.610 8 T CB -0.895 67.848 68.868 -0.208 0.000 1.059 8 T HN 2.242 nan 8.240 nan 0.000 0.395 9 G N 2.266 110.902 108.800 -0.275 0.000 3.396 9 G HA2 0.099 4.059 3.960 -0.000 0.000 0.682 9 G HA3 0.099 4.059 3.960 -0.000 0.000 0.682 9 G C -0.406 174.563 174.900 0.115 0.000 0.924 9 G CA -0.279 44.770 45.100 -0.086 0.000 0.770 9 G HN 1.080 nan 8.290 nan 0.000 0.484 10 R N 0.994 121.656 120.500 0.270 0.000 2.690 10 R HA 0.903 5.243 4.340 -0.000 0.000 0.269 10 R C -0.408 175.951 176.300 0.099 0.000 1.037 10 R CA -0.933 55.252 56.100 0.141 0.000 0.877 10 R CB 1.408 31.766 30.300 0.097 0.000 1.255 10 R HN 1.700 nan 8.270 nan 0.000 0.467 11 R N 0.003 120.533 120.500 0.049 0.000 3.112 11 R HA 0.251 4.591 4.340 -0.000 0.000 0.271 11 R C -1.416 174.890 176.300 0.009 0.000 1.008 11 R CA -1.231 54.875 56.100 0.009 0.000 0.903 11 R CB 0.645 30.923 30.300 -0.035 0.000 1.267 11 R HN 0.729 nan 8.270 nan 0.000 0.514 12 K N 1.949 122.349 120.400 -0.000 0.000 3.278 12 K HA -0.232 4.088 4.320 -0.000 0.000 0.270 12 K C -0.302 176.308 176.600 0.015 0.000 0.955 12 K CA 1.306 57.594 56.287 0.002 0.000 0.723 12 K CB -1.544 30.952 32.500 -0.006 0.000 1.382 12 K HN 1.303 nan 8.250 nan 0.000 0.461 13 S N -2.449 113.263 115.700 0.019 0.000 3.581 13 S HA -0.236 4.234 4.470 -0.000 0.000 0.354 13 S C -0.194 174.428 174.600 0.037 0.000 1.059 13 S CA 1.037 59.253 58.200 0.026 0.000 1.060 13 S CB -1.202 62.011 63.200 0.022 0.000 0.908 13 S HN 0.627 nan 8.310 nan 0.000 0.475 14 S N 0.358 116.084 115.700 0.043 0.000 2.745 14 S HA 0.706 5.176 4.470 -0.000 0.000 0.283 14 S C -0.147 174.491 174.600 0.064 0.000 1.170 14 S CA 0.071 58.307 58.200 0.059 0.000 1.119 14 S CB 1.062 64.302 63.200 0.067 0.000 1.035 14 S HN 1.566 nan 8.310 nan 0.000 0.483 15 A N 3.843 126.698 122.820 0.059 0.000 2.260 15 A HA 0.846 5.166 4.320 -0.000 0.000 0.308 15 A C 0.374 177.989 177.584 0.051 0.000 1.254 15 A CA -0.358 51.713 52.037 0.056 0.000 0.874 15 A CB 0.508 19.537 19.000 0.049 0.000 1.153 15 A HN 1.071 nan 8.150 nan 0.000 0.527 16 A N 3.153 126.001 122.820 0.046 0.000 2.288 16 A HA 0.914 5.234 4.320 -0.000 0.000 0.328 16 A C 0.070 177.651 177.584 -0.006 0.000 1.123 16 A CA -0.812 51.239 52.037 0.023 0.000 0.861 16 A CB 1.010 20.032 19.000 0.037 0.000 1.272 16 A HN 0.810 nan 8.150 nan 0.000 0.490 17 R N 0.131 120.606 120.500 -0.043 0.000 2.512 17 R HA 0.512 4.852 4.340 -0.000 0.000 0.291 17 R C -1.681 174.501 176.300 -0.196 0.000 1.097 17 R CA -0.455 55.619 56.100 -0.044 0.000 0.940 17 R CB 1.968 32.291 30.300 0.039 0.000 1.198 17 R HN 0.488 nan 8.270 nan 0.000 0.429 18 V N 2.094 121.806 119.914 -0.336 0.000 2.881 18 V HA 0.590 4.710 4.120 -0.000 0.000 0.316 18 V C -0.590 175.309 176.094 -0.326 0.000 1.070 18 V CA -0.768 61.387 62.300 -0.242 0.000 0.976 18 V CB 1.829 33.549 31.823 -0.171 0.000 1.038 18 V HN 0.574 nan 8.190 nan 0.000 0.446 19 F N 2.172 122.211 119.950 0.147 0.000 2.710 19 F HA 0.522 5.049 4.527 -0.000 0.000 0.345 19 F C -0.072 175.838 175.800 0.183 0.000 1.362 19 F CA -0.744 57.381 58.000 0.209 0.000 1.175 19 F CB 0.669 39.834 39.000 0.276 0.000 1.561 19 F HN 0.212 nan 8.300 nan 0.000 0.593 20 I N 2.498 123.259 120.570 0.318 0.000 2.845 20 I HA 0.013 4.183 4.170 -0.000 0.000 0.296 20 I C 0.194 176.542 176.117 0.383 0.000 1.216 20 I CA 0.508 61.970 61.300 0.269 0.000 1.438 20 I CB 0.131 38.235 38.000 0.172 0.000 1.342 20 I HN 0.401 nan 8.210 nan 0.000 0.577 21 K N 7.345 127.891 120.400 0.243 0.000 2.610 21 K HA 0.332 4.652 4.320 -0.000 0.000 0.278 21 K C -2.599 174.070 176.600 0.115 0.000 0.964 21 K CA -1.196 55.221 56.287 0.217 0.000 0.859 21 K CB 2.426 35.009 32.500 0.139 0.000 1.434 21 K HN 0.182 nan 8.250 nan 0.000 0.410 22 P HA 0.045 nan 4.420 nan 0.000 0.277 22 P C 0.229 177.554 177.300 0.041 0.000 1.617 22 P CA 0.192 63.332 63.100 0.066 0.000 0.829 22 P CB -0.575 31.192 31.700 0.112 0.000 1.774 23 G N 2.012 110.833 108.800 0.034 0.000 3.530 23 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.269 23 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.269 23 G C 1.040 175.948 174.900 0.015 0.000 1.314 23 G CA 0.057 45.171 45.100 0.022 0.000 1.441 23 G HN 0.460 nan 8.290 nan 0.000 0.595 24 N N -0.345 118.360 118.700 0.009 0.000 2.308 24 N HA -0.294 4.446 4.740 -0.000 0.000 0.217 24 N C 1.082 176.591 175.510 -0.001 0.000 0.387 24 N CA 2.697 55.749 53.050 0.004 0.000 4.100 24 N CB -1.516 36.975 38.487 0.007 0.000 0.810 24 N HN 1.289 nan 8.380 nan 0.000 0.245 25 G N 1.045 109.850 108.800 0.008 0.000 4.571 25 G HA2 0.177 4.137 3.960 -0.000 0.000 0.226 25 G HA3 0.177 4.137 3.960 -0.000 0.000 0.226 25 G C -0.575 174.341 174.900 0.025 0.000 1.529 25 G CA 0.047 45.154 45.100 0.011 0.000 1.161 25 G HN 0.549 nan 8.290 nan 0.000 0.572 26 K N 0.030 120.450 120.400 0.033 0.000 2.126 26 K HA 0.677 4.997 4.320 -0.000 0.000 0.257 26 K C -0.543 176.096 176.600 0.066 0.000 1.007 26 K CA -0.311 56.002 56.287 0.043 0.000 0.928 26 K CB 1.147 33.669 32.500 0.036 0.000 1.013 26 K HN 0.101 nan 8.250 nan 0.000 0.473 27 I N 1.994 122.609 120.570 0.074 0.000 2.517 27 I HA 0.116 4.286 4.170 -0.000 0.000 0.280 27 I C -1.141 175.037 176.117 0.101 0.000 1.061 27 I CA -0.407 60.949 61.300 0.094 0.000 1.091 27 I CB 1.831 39.882 38.000 0.085 0.000 1.205 27 I HN 0.141 nan 8.210 nan 0.000 0.459 28 V N 7.034 127.039 119.914 0.153 0.000 2.250 28 V HA 0.400 4.520 4.120 -0.000 0.000 0.268 28 V C 0.300 176.484 176.094 0.151 0.000 1.043 28 V CA -0.425 61.978 62.300 0.172 0.000 0.814 28 V CB 0.353 32.317 31.823 0.236 0.000 1.072 28 V HN 0.470 nan 8.190 nan 0.000 0.451 29 I N 3.376 123.950 120.570 0.008 0.000 2.379 29 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 29 I C 1.042 177.014 176.117 -0.241 0.000 1.063 29 I CA 0.101 61.318 61.300 -0.138 0.000 1.351 29 I CB -0.116 37.777 38.000 -0.178 0.000 1.410 29 I HN 0.702 nan 8.210 nan 0.000 0.505 30 N N 5.403 123.942 118.700 -0.269 0.000 2.721 30 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 30 N C -0.097 175.360 175.510 -0.088 0.000 1.072 30 N CA 0.479 53.388 53.050 -0.236 0.000 0.710 30 N CB -0.563 37.695 38.487 -0.382 0.000 0.993 30 N HN 0.770 nan 8.380 nan 0.000 0.547 31 Q N -3.779 116.067 119.800 0.076 0.000 2.465 31 Q HA -0.242 4.098 4.340 -0.000 0.000 0.248 31 Q C -0.221 175.801 176.000 0.037 0.000 0.819 31 Q CA 1.236 57.112 55.803 0.122 0.000 1.219 31 Q CB -0.800 27.988 28.738 0.083 0.000 1.472 31 Q HN 0.556 nan 8.270 nan 0.000 0.630 32 R N -0.100 120.396 120.500 -0.007 0.000 3.006 32 R HA 0.675 5.015 4.340 -0.000 0.000 0.235 32 R C -0.173 176.135 176.300 0.012 0.000 1.362 32 R CA -0.424 55.666 56.100 -0.016 0.000 1.067 32 R CB 1.401 31.662 30.300 -0.065 0.000 1.396 32 R HN 0.043 nan 8.270 nan 0.000 0.504 33 S N 0.218 115.931 115.700 0.022 0.000 2.616 33 S HA 0.095 4.565 4.470 -0.000 0.000 0.277 33 S C 1.055 175.685 174.600 0.050 0.000 1.234 33 S CA -0.646 57.577 58.200 0.039 0.000 1.028 33 S CB 0.971 64.195 63.200 0.039 0.000 0.988 33 S HN 0.515 nan 8.310 nan 0.000 0.522 34 L N 3.620 124.883 121.223 0.066 0.000 1.978 34 L HA -0.051 4.289 4.340 -0.000 0.000 0.218 34 L C 1.501 178.440 176.870 0.113 0.000 1.075 34 L CA 2.175 57.072 54.840 0.095 0.000 0.767 34 L CB -1.164 40.952 42.059 0.096 0.000 0.890 34 L HN 0.828 nan 8.230 nan 0.000 0.434 35 E N -0.978 119.278 120.200 0.093 0.000 2.321 35 E HA -0.012 4.338 4.350 -0.000 0.000 0.189 35 E C 1.423 178.070 176.600 0.079 0.000 1.125 35 E CA 0.111 56.567 56.400 0.094 0.000 1.005 35 E CB 0.155 29.898 29.700 0.072 0.000 1.140 35 E HN 0.542 nan 8.360 nan 0.000 0.457 36 Q N -1.258 118.588 119.800 0.076 0.000 2.499 36 Q HA 0.094 4.434 4.340 -0.000 0.000 0.213 36 Q C 1.062 177.109 176.000 0.079 0.000 0.929 36 Q CA 0.460 56.302 55.803 0.065 0.000 0.904 36 Q CB -0.060 28.709 28.738 0.051 0.000 1.052 36 Q HN 0.389 nan 8.270 nan 0.000 0.589 37 Y N -0.860 119.352 120.300 -0.148 0.000 2.286 37 Y HA 0.113 4.663 4.550 -0.000 0.000 0.293 37 Y C 0.466 176.186 175.900 -0.300 0.000 1.124 37 Y CA 1.005 58.907 58.100 -0.330 0.000 1.178 37 Y CB 0.400 38.499 38.460 -0.601 0.000 1.010 37 Y HN 0.106 nan 8.280 nan 0.000 0.536 38 F N -0.286 119.693 119.950 0.048 0.000 2.791 38 F HA 0.360 4.887 4.527 -0.000 0.000 0.316 38 F C 1.229 177.028 175.800 -0.002 0.000 1.134 38 F CA -0.569 57.409 58.000 -0.038 0.000 1.222 38 F CB 0.067 39.063 39.000 -0.005 0.000 1.034 38 F HN -0.084 nan 8.300 nan 0.000 0.516 39 G N 0.439 109.333 108.800 0.157 0.000 2.353 39 G HA2 0.136 4.096 3.960 -0.000 0.000 0.239 39 G HA3 0.136 4.096 3.960 -0.000 0.000 0.239 39 G C 0.540 175.488 174.900 0.079 0.000 1.295 39 G CA -0.079 45.084 45.100 0.104 0.000 0.884 39 G HN 0.570 nan 8.290 nan 0.000 0.537 40 R N 0.094 120.631 120.500 0.062 0.000 3.416 40 R HA -0.172 4.168 4.340 -0.000 0.000 0.263 40 R C -0.296 176.023 176.300 0.033 0.000 1.053 40 R CA 1.420 57.544 56.100 0.040 0.000 0.705 40 R CB -1.363 28.956 30.300 0.031 0.000 1.124 40 R HN 0.774 nan 8.270 nan 0.000 0.444 41 E N -2.118 118.104 120.200 0.037 0.000 2.343 41 E HA 0.083 4.433 4.350 -0.000 0.000 0.278 41 E C 0.227 176.817 176.600 -0.018 0.000 0.910 41 E CA -0.186 56.218 56.400 0.007 0.000 0.757 41 E CB 1.739 31.448 29.700 0.013 0.000 1.218 41 E HN 0.088 nan 8.360 nan 0.000 0.435 42 T N 1.054 115.583 114.554 -0.043 0.000 3.093 42 T HA -0.150 4.200 4.350 -0.000 0.000 0.270 42 T C 1.255 175.898 174.700 -0.096 0.000 1.170 42 T CA 1.685 63.752 62.100 -0.054 0.000 1.072 42 T CB -0.166 68.668 68.868 -0.057 0.000 0.863 42 T HN 0.500 nan 8.240 nan 0.000 0.562 43 A N 2.405 125.132 122.820 -0.155 0.000 1.855 43 A HA 0.039 4.359 4.320 -0.000 0.000 0.213 43 A C 2.293 179.767 177.584 -0.184 0.000 1.195 43 A CA 1.218 53.062 52.037 -0.321 0.000 0.610 43 A CB -0.558 18.001 19.000 -0.735 0.000 0.837 43 A HN 0.737 nan 8.150 nan 0.000 0.444 44 R N 0.029 120.531 120.500 0.002 0.000 2.355 44 R HA -0.126 4.214 4.340 -0.000 0.000 0.219 44 R C 1.476 177.826 176.300 0.082 0.000 1.107 44 R CA 1.620 57.807 56.100 0.145 0.000 1.021 44 R CB -0.541 29.880 30.300 0.202 0.000 0.852 44 R HN 0.509 nan 8.270 nan 0.000 0.475 45 M N 1.250 120.868 119.600 0.030 0.000 2.216 45 M HA -0.014 4.466 4.480 -0.000 0.000 0.264 45 M C 2.507 178.831 176.300 0.039 0.000 1.080 45 M CA 1.320 56.639 55.300 0.032 0.000 1.153 45 M CB -1.436 31.173 32.600 0.014 0.000 1.356 45 M HN 0.158 nan 8.290 nan 0.000 0.432 46 V N 1.150 121.071 119.914 0.012 0.000 2.324 46 V HA -0.179 3.941 4.120 -0.000 0.000 0.250 46 V C 2.581 178.726 176.094 0.084 0.000 1.060 46 V CA 2.264 64.582 62.300 0.031 0.000 1.042 46 V CB -1.947 29.858 31.823 -0.029 0.000 0.650 46 V HN 0.367 nan 8.190 nan 0.000 0.450 47 V N -0.306 119.655 119.914 0.079 0.000 2.720 47 V HA -0.153 3.967 4.120 -0.000 0.000 0.256 47 V C 2.586 178.737 176.094 0.096 0.000 1.082 47 V CA 2.250 64.616 62.300 0.111 0.000 1.101 47 V CB -1.239 30.675 31.823 0.153 0.000 0.693 47 V HN 0.564 nan 8.190 nan 0.000 0.479 48 R N -0.351 120.198 120.500 0.083 0.000 2.280 48 R HA 0.144 4.484 4.340 -0.000 0.000 0.195 48 R C 2.359 178.692 176.300 0.055 0.000 0.935 48 R CA 0.582 56.717 56.100 0.058 0.000 1.033 48 R CB -0.240 30.090 30.300 0.051 0.000 0.964 48 R HN 0.625 nan 8.270 nan 0.000 0.489 49 Q N 1.208 121.073 119.800 0.109 0.000 2.030 49 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 49 Q C -0.774 175.227 176.000 0.002 0.000 0.986 49 Q CA 1.537 57.438 55.803 0.163 0.000 0.843 49 Q CB -0.902 28.069 28.738 0.389 0.000 0.904 49 Q HN 0.290 nan 8.270 nan 0.000 0.420 50 P HA -0.125 nan 4.420 nan 0.000 0.231 50 P C 0.819 177.988 177.300 -0.217 0.000 1.158 50 P CA 1.197 64.078 63.100 -0.364 0.000 0.763 50 P CB 0.046 31.633 31.700 -0.190 0.000 0.805 51 L N -0.747 120.412 121.223 -0.106 0.000 2.362 51 L HA 0.155 4.495 4.340 -0.000 0.000 0.204 51 L C 2.291 179.121 176.870 -0.066 0.000 1.060 51 L CA 0.459 55.251 54.840 -0.079 0.000 0.827 51 L CB -0.923 41.115 42.059 -0.036 0.000 1.027 51 L HN -0.218 nan 8.230 nan 0.000 0.474 52 E N 0.870 121.047 120.200 -0.039 0.000 2.510 52 E HA -0.116 4.234 4.350 -0.000 0.000 0.202 52 E C 1.838 178.415 176.600 -0.038 0.000 1.072 52 E CA 0.712 57.100 56.400 -0.021 0.000 0.883 52 E CB 0.275 29.981 29.700 0.010 0.000 0.818 52 E HN 0.329 nan 8.360 nan 0.000 0.548 53 L N 0.173 121.346 121.223 -0.083 0.000 2.467 53 L HA 0.014 4.354 4.340 -0.000 0.000 0.213 53 L C 1.937 178.752 176.870 -0.091 0.000 1.053 53 L CA 0.791 55.574 54.840 -0.096 0.000 0.847 53 L CB 0.172 42.125 42.059 -0.177 0.000 1.075 53 L HN -0.022 nan 8.230 nan 0.000 0.479 54 V N -3.392 116.458 119.914 -0.107 0.000 3.660 54 V HA 0.315 4.435 4.120 -0.000 0.000 0.276 54 V C -0.490 175.563 176.094 -0.068 0.000 1.317 54 V CA -0.495 61.752 62.300 -0.087 0.000 1.097 54 V CB -0.103 31.654 31.823 -0.110 0.000 0.863 54 V HN 0.417 nan 8.190 nan 0.000 0.438 55 D N 0.927 121.290 120.400 -0.063 0.000 8.877 55 D HA -0.092 4.548 4.640 -0.000 0.000 0.270 55 D C -0.604 175.661 176.300 -0.059 0.000 2.474 55 D CA 1.212 55.184 54.000 -0.047 0.000 2.317 55 D CB -0.698 40.082 40.800 -0.033 0.000 0.943 55 D HN 0.721 nan 8.370 nan 0.000 0.652 56 M N -1.468 118.104 119.600 -0.046 0.000 3.814 56 M HA 0.645 5.125 4.480 -0.000 0.000 0.394 56 M C 0.646 176.931 176.300 -0.024 0.000 1.782 56 M CA -0.206 55.066 55.300 -0.048 0.000 0.824 56 M CB 1.003 33.568 32.600 -0.058 0.000 2.614 56 M HN 0.380 nan 8.290 nan 0.000 0.463 57 V N -1.412 118.493 119.914 -0.015 0.000 0.595 57 V HA -0.306 3.814 4.120 -0.000 0.000 0.063 57 V C 0.906 176.999 176.094 -0.002 0.000 2.679 57 V CA 2.255 64.554 62.300 -0.001 0.000 3.697 57 V CB -2.152 29.674 31.823 0.005 0.000 1.169 57 V HN 0.977 nan 8.190 nan 0.000 1.121 58 E N -1.514 118.681 120.200 -0.008 0.000 2.641 58 E HA 0.209 4.559 4.350 -0.000 0.000 0.224 58 E C 1.450 178.045 176.600 -0.009 0.000 0.951 58 E CA 0.100 56.498 56.400 -0.004 0.000 1.102 58 E CB 0.612 30.311 29.700 -0.002 0.000 1.091 58 E HN 0.651 nan 8.360 nan 0.000 0.507 59 K N 0.734 121.121 120.400 -0.023 0.000 2.344 59 K HA 0.321 4.641 4.320 -0.000 0.000 0.200 59 K C 1.143 177.715 176.600 -0.048 0.000 1.132 59 K CA 0.497 56.763 56.287 -0.035 0.000 0.935 59 K CB 1.199 33.663 32.500 -0.060 0.000 1.089 59 K HN 0.059 nan 8.250 nan 0.000 0.496 60 L N -1.115 120.074 121.223 -0.056 0.000 3.079 60 L HA 0.459 4.799 4.340 -0.000 0.000 0.278 60 L C -2.243 174.614 176.870 -0.021 0.000 1.026 60 L CA -1.186 53.626 54.840 -0.046 0.000 0.963 60 L CB 1.677 43.667 42.059 -0.113 0.000 1.526 60 L HN -0.087 nan 8.230 nan 0.000 0.397 61 D N 0.605 121.012 120.400 0.012 0.000 2.614 61 D HA 0.765 5.405 4.640 -0.000 0.000 0.264 61 D C -1.196 175.155 176.300 0.084 0.000 1.092 61 D CA -0.448 53.577 54.000 0.041 0.000 1.071 61 D CB 2.191 43.018 40.800 0.046 0.000 1.443 61 D HN 0.758 nan 8.370 nan 0.000 0.528 62 L N -2.693 118.604 121.223 0.124 0.000 2.630 62 L HA 0.519 4.859 4.340 -0.000 0.000 0.258 62 L C -1.477 175.575 176.870 0.303 0.000 1.072 62 L CA -1.002 53.962 54.840 0.207 0.000 0.885 62 L CB 0.368 42.525 42.059 0.163 0.000 1.502 62 L HN 0.565 nan 8.230 nan 0.000 0.406 63 Y N 1.634 122.079 120.300 0.241 0.000 2.345 63 Y HA 0.703 5.253 4.550 -0.000 0.000 0.331 63 Y C -0.770 175.280 175.900 0.251 0.000 0.959 63 Y CA -1.529 56.723 58.100 0.254 0.000 1.204 63 Y CB 1.078 39.729 38.460 0.318 0.000 1.135 63 Y HN 0.460 nan 8.280 nan 0.000 0.477 64 I N 4.930 125.478 120.570 -0.036 0.000 2.385 64 I HA 0.492 4.662 4.170 -0.000 0.000 0.294 64 I C -0.156 175.741 176.117 -0.367 0.000 0.988 64 I CA -0.068 61.138 61.300 -0.156 0.000 1.265 64 I CB 1.839 39.811 38.000 -0.046 0.000 1.388 64 I HN 0.548 nan 8.210 nan 0.000 0.480 65 T N 5.192 119.581 114.554 -0.275 0.000 3.176 65 T HA 0.421 4.771 4.350 -0.000 0.000 0.337 65 T C -1.007 173.617 174.700 -0.126 0.000 0.957 65 T CA -0.386 61.561 62.100 -0.255 0.000 1.092 65 T CB 1.051 69.762 68.868 -0.261 0.000 1.018 65 T HN 0.400 nan 8.240 nan 0.000 0.473 66 V N 3.543 123.392 119.914 -0.107 0.000 2.769 66 V HA 0.939 5.059 4.120 -0.000 0.000 0.312 66 V C -1.747 174.341 176.094 -0.010 0.000 1.061 66 V CA -0.650 61.637 62.300 -0.023 0.000 0.931 66 V CB 2.037 33.889 31.823 0.049 0.000 1.010 66 V HN 0.748 nan 8.190 nan 0.000 0.433 67 K N 3.205 123.621 120.400 0.027 0.000 2.512 67 K HA 0.909 5.229 4.320 -0.000 0.000 0.263 67 K C -0.276 176.359 176.600 0.058 0.000 0.966 67 K CA 0.067 56.377 56.287 0.038 0.000 0.851 67 K CB 1.603 34.113 32.500 0.017 0.000 1.395 67 K HN 1.662 nan 8.250 nan 0.000 0.440 68 G N -0.034 108.804 108.800 0.063 0.000 2.728 68 G HA2 0.309 4.269 3.960 -0.000 0.000 0.686 68 G HA3 0.309 4.269 3.960 -0.000 0.000 0.686 68 G C 0.396 175.339 174.900 0.072 0.000 1.337 68 G CA 0.040 45.175 45.100 0.058 0.000 0.861 68 G HN 1.463 nan 8.290 nan 0.000 0.597 69 G N 0.039 108.875 108.800 0.060 0.000 2.578 69 G HA2 0.563 4.523 3.960 -0.000 0.000 0.232 69 G HA3 0.563 4.523 3.960 -0.000 0.000 0.232 69 G C 1.217 176.156 174.900 0.065 0.000 1.176 69 G CA 1.122 46.256 45.100 0.058 0.000 0.968 69 G HN 3.008 nan 8.290 nan 0.000 0.583 70 G N -2.279 106.566 108.800 0.074 0.000 2.706 70 G HA2 0.660 4.620 3.960 -0.000 0.000 0.307 70 G HA3 0.660 4.620 3.960 -0.000 0.000 0.307 70 G C 0.699 175.653 174.900 0.089 0.000 1.307 70 G CA 0.429 45.570 45.100 0.069 0.000 0.790 70 G HN 1.029 nan 8.290 nan 0.000 0.503 71 I N 1.271 121.869 120.570 0.046 0.000 2.039 71 I HA -0.195 3.975 4.170 -0.000 0.000 0.233 71 I C 3.274 179.301 176.117 -0.150 0.000 1.040 71 I CA 2.875 64.186 61.300 0.018 0.000 1.308 71 I CB -0.707 37.263 38.000 -0.050 0.000 1.035 71 I HN 0.588 nan 8.210 nan 0.000 0.392 72 S N 0.503 116.113 115.700 -0.151 0.000 2.365 72 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 72 S C 2.272 176.808 174.600 -0.108 0.000 1.039 72 S CA 1.236 59.332 58.200 -0.174 0.000 1.033 72 S CB -1.795 61.336 63.200 -0.115 0.000 0.887 72 S HN 0.509 nan 8.310 nan 0.000 0.447 73 G N 1.293 110.072 108.800 -0.034 0.000 2.545 73 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 73 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 73 G C 1.465 176.403 174.900 0.064 0.000 1.218 73 G CA 1.200 46.307 45.100 0.012 0.000 0.787 73 G HN 0.526 nan 8.290 nan 0.000 0.571 74 Q N 0.372 120.264 119.800 0.154 0.000 2.029 74 Q HA -0.118 4.222 4.340 -0.000 0.000 0.209 74 Q C 2.954 179.131 176.000 0.295 0.000 0.999 74 Q CA 2.445 58.439 55.803 0.319 0.000 0.857 74 Q CB -0.730 28.398 28.738 0.650 0.000 0.926 74 Q HN 0.459 nan 8.270 nan 0.000 0.415 75 A N -0.141 122.733 122.820 0.091 0.000 1.869 75 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 75 A C 2.296 179.877 177.584 -0.005 0.000 1.203 75 A CA 2.172 54.130 52.037 -0.131 0.000 0.638 75 A CB -1.676 16.914 19.000 -0.684 0.000 0.831 75 A HN 0.560 nan 8.150 nan 0.000 0.450 76 G N -0.809 107.963 108.800 -0.046 0.000 2.446 76 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.217 76 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.217 76 G C 1.810 176.739 174.900 0.048 0.000 1.168 76 G CA 1.937 47.026 45.100 -0.018 0.000 0.771 76 G HN 0.958 nan 8.290 nan 0.000 0.551 77 A N 1.050 123.913 122.820 0.072 0.000 1.873 77 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 77 A C 2.428 180.087 177.584 0.125 0.000 1.193 77 A CA 1.748 53.851 52.037 0.110 0.000 0.629 77 A CB -0.522 18.540 19.000 0.103 0.000 0.826 77 A HN 0.419 nan 8.150 nan 0.000 0.447 78 I N -1.093 119.551 120.570 0.123 0.000 2.118 78 I HA -0.324 3.846 4.170 -0.000 0.000 0.241 78 I C 2.708 178.884 176.117 0.098 0.000 1.070 78 I CA 1.974 63.337 61.300 0.104 0.000 1.327 78 I CB -0.452 37.644 38.000 0.160 0.000 1.034 78 I HN 0.362 nan 8.210 nan 0.000 0.405 79 R N -0.057 120.518 120.500 0.126 0.000 2.117 79 R HA -0.278 4.062 4.340 -0.000 0.000 0.243 79 R C 2.510 178.932 176.300 0.203 0.000 1.143 79 R CA 1.997 58.191 56.100 0.158 0.000 0.968 79 R CB -0.391 30.008 30.300 0.165 0.000 0.863 79 R HN 0.424 nan 8.270 nan 0.000 0.444 80 H N -0.676 118.427 119.070 0.055 0.000 2.293 80 H HA -0.013 4.543 4.556 -0.000 0.000 0.300 80 H C 1.844 177.164 175.328 -0.013 0.000 1.082 80 H CA 2.057 58.127 56.048 0.036 0.000 1.308 80 H CB -0.753 29.014 29.762 0.009 0.000 1.375 80 H HN 0.323 nan 8.280 nan 0.000 0.495 81 G N 0.766 109.511 108.800 -0.092 0.000 2.446 81 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 81 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 81 G C 1.978 176.763 174.900 -0.192 0.000 1.168 81 G CA 1.084 46.032 45.100 -0.254 0.000 0.771 81 G HN 0.457 nan 8.290 nan 0.000 0.551 82 I N 0.427 120.947 120.570 -0.084 0.000 2.068 82 I HA -0.274 3.896 4.170 -0.000 0.000 0.238 82 I C 2.992 179.065 176.117 -0.074 0.000 1.046 82 I CA 1.975 63.240 61.300 -0.059 0.000 1.306 82 I CB -0.684 37.315 38.000 -0.003 0.000 1.023 82 I HN 0.264 nan 8.210 nan 0.000 0.399 83 T N 0.536 115.067 114.554 -0.038 0.000 2.759 83 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 83 T C 2.077 176.734 174.700 -0.071 0.000 1.042 83 T CA 1.348 63.415 62.100 -0.056 0.000 1.140 83 T CB -0.113 68.768 68.868 0.021 0.000 0.864 83 T HN 0.194 nan 8.240 nan 0.000 0.455 84 R N 0.568 120.999 120.500 -0.114 0.000 2.073 84 R HA 0.022 4.362 4.340 -0.000 0.000 0.234 84 R C 2.764 178.984 176.300 -0.135 0.000 1.134 84 R CA 1.445 57.447 56.100 -0.163 0.000 0.952 84 R CB -1.025 29.086 30.300 -0.316 0.000 0.850 84 R HN 0.516 nan 8.270 nan 0.000 0.433 85 A N 1.152 123.881 122.820 -0.152 0.000 1.933 85 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 85 A C 2.075 179.621 177.584 -0.063 0.000 1.175 85 A CA 1.015 53.001 52.037 -0.085 0.000 0.628 85 A CB -0.417 18.540 19.000 -0.072 0.000 0.814 85 A HN 0.116 nan 8.150 nan 0.000 0.444 86 L N -0.410 120.756 121.223 -0.096 0.000 2.270 86 L HA -0.221 4.119 4.340 -0.000 0.000 0.217 86 L C 2.527 179.358 176.870 -0.066 0.000 1.107 86 L CA 1.859 56.633 54.840 -0.110 0.000 0.772 86 L CB -0.793 41.200 42.059 -0.110 0.000 0.902 86 L HN 0.606 nan 8.230 nan 0.000 0.439 87 M N -0.465 119.105 119.600 -0.051 0.000 2.200 87 M HA -0.166 4.314 4.480 -0.000 0.000 0.265 87 M C 1.841 178.134 176.300 -0.011 0.000 1.066 87 M CA 1.658 56.943 55.300 -0.026 0.000 1.127 87 M CB -0.482 32.107 32.600 -0.019 0.000 1.379 87 M HN 0.373 nan 8.290 nan 0.000 0.420 88 E N -1.029 119.182 120.200 0.018 0.000 2.204 88 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 88 E C 1.684 178.278 176.600 -0.011 0.000 0.989 88 E CA 1.425 57.904 56.400 0.132 0.000 0.824 88 E CB -0.433 29.512 29.700 0.409 0.000 0.756 88 E HN 0.699 nan 8.360 nan 0.000 0.477 89 Y N 0.750 120.739 120.300 -0.518 0.000 2.389 89 Y HA 0.058 4.608 4.550 -0.000 0.000 0.292 89 Y C 0.004 175.746 175.900 -0.262 0.000 1.117 89 Y CA 0.667 58.356 58.100 -0.685 0.000 1.195 89 Y CB 1.024 38.929 38.460 -0.924 0.000 1.076 89 Y HN -0.202 nan 8.280 nan 0.000 0.548 90 D N -0.170 120.192 120.400 -0.064 0.000 2.452 90 D HA 0.111 4.751 4.640 -0.000 0.000 0.226 90 D C -0.170 176.113 176.300 -0.029 0.000 1.366 90 D CA -0.124 53.839 54.000 -0.061 0.000 0.986 90 D CB 0.946 41.768 40.800 0.035 0.000 1.420 90 D HN 0.099 nan 8.370 nan 0.000 0.583 91 E N 1.003 121.182 120.200 -0.035 0.000 2.482 91 E HA 0.030 4.380 4.350 -0.000 0.000 0.196 91 E C 0.713 177.304 176.600 -0.015 0.000 1.047 91 E CA 0.330 56.719 56.400 -0.019 0.000 0.869 91 E CB 0.460 30.152 29.700 -0.013 0.000 0.836 91 E HN 0.277 nan 8.360 nan 0.000 0.520 92 S N 0.439 116.127 115.700 -0.019 0.000 2.548 92 S HA -0.026 4.444 4.470 -0.000 0.000 0.215 92 S C 1.634 176.227 174.600 -0.012 0.000 0.976 92 S CA 0.008 58.199 58.200 -0.014 0.000 0.908 92 S CB 0.146 63.336 63.200 -0.017 0.000 0.781 92 S HN 0.172 nan 8.310 nan 0.000 0.519 93 L N -0.449 120.766 121.223 -0.014 0.000 2.477 93 L HA 0.394 4.734 4.340 -0.000 0.000 0.220 93 L C 1.771 178.623 176.870 -0.029 0.000 1.106 93 L CA 0.812 55.639 54.840 -0.021 0.000 0.851 93 L CB -0.691 41.355 42.059 -0.021 0.000 0.994 93 L HN -0.065 nan 8.230 nan 0.000 0.462 94 R N 0.414 120.902 120.500 -0.021 0.000 2.200 94 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 94 R C 2.352 178.654 176.300 0.002 0.000 1.127 94 R CA 1.165 57.258 56.100 -0.012 0.000 0.989 94 R CB -0.615 29.685 30.300 0.000 0.000 0.869 94 R HN 0.623 nan 8.270 nan 0.000 0.459 95 S N 0.942 116.643 115.700 0.001 0.000 2.374 95 S HA -0.167 4.303 4.470 -0.000 0.000 0.227 95 S C 1.599 176.208 174.600 0.014 0.000 1.037 95 S CA 1.365 59.570 58.200 0.009 0.000 1.024 95 S CB 0.082 63.284 63.200 0.004 0.000 0.861 95 S HN 0.258 nan 8.310 nan 0.000 0.456 96 E N 0.820 121.020 120.200 0.000 0.000 2.250 96 E HA 0.116 4.466 4.350 -0.000 0.000 0.192 96 E C 2.127 178.735 176.600 0.013 0.000 0.986 96 E CA 0.367 56.770 56.400 0.004 0.000 0.849 96 E CB -0.338 29.351 29.700 -0.019 0.000 0.797 96 E HN 0.566 nan 8.360 nan 0.000 0.482 97 L N 0.345 121.556 121.223 -0.021 0.000 2.027 97 L HA -0.082 4.258 4.340 -0.000 0.000 0.206 97 L C 2.785 179.782 176.870 0.212 0.000 1.074 97 L CA 1.380 56.201 54.840 -0.032 0.000 0.745 97 L CB -0.602 41.406 42.059 -0.085 0.000 0.898 97 L HN 0.056 nan 8.230 nan 0.000 0.433 98 R N 1.297 121.878 120.500 0.135 0.000 2.073 98 R HA -0.205 4.135 4.340 -0.000 0.000 0.234 98 R C 2.448 178.820 176.300 0.121 0.000 1.134 98 R CA 1.747 57.926 56.100 0.132 0.000 0.952 98 R CB -0.238 30.108 30.300 0.077 0.000 0.850 98 R HN 0.225 nan 8.270 nan 0.000 0.433 99 K N 0.171 120.628 120.400 0.095 0.000 2.113 99 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 99 K C 1.244 177.905 176.600 0.101 0.000 1.047 99 K CA 1.752 58.084 56.287 0.075 0.000 0.928 99 K CB -0.192 32.342 32.500 0.055 0.000 0.716 99 K HN 0.315 nan 8.250 nan 0.000 0.446 100 A N 0.678 123.611 122.820 0.189 0.000 2.370 100 A HA 0.287 4.607 4.320 -0.000 0.000 0.238 100 A C 0.481 178.160 177.584 0.159 0.000 1.289 100 A CA 0.444 52.629 52.037 0.248 0.000 0.885 100 A CB -0.378 18.874 19.000 0.421 0.000 0.961 100 A HN 0.510 nan 8.150 nan 0.000 0.499 101 G N -1.478 107.376 108.800 0.090 0.000 2.487 101 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.243 101 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.243 101 G C -0.098 174.583 174.900 -0.365 0.000 0.918 101 G CA 0.321 45.354 45.100 -0.112 0.000 1.260 101 G HN 0.479 nan 8.290 nan 0.000 0.408 102 F N 0.120 120.068 119.950 -0.004 0.000 1.769 102 F HA 0.099 4.626 4.527 -0.000 0.000 0.246 102 F C 2.513 178.348 175.800 0.059 0.000 1.187 102 F CA 0.802 58.812 58.000 0.017 0.000 1.306 102 F CB -0.697 38.319 39.000 0.027 0.000 1.792 102 F HN 0.603 nan 8.300 nan 0.000 0.401 103 V N 0.245 120.329 119.914 0.283 0.000 2.370 103 V HA -0.188 3.932 4.120 -0.000 0.000 0.252 103 V C 1.160 177.378 176.094 0.206 0.000 1.068 103 V CA 1.678 64.114 62.300 0.227 0.000 1.061 103 V CB -2.170 29.736 31.823 0.139 0.000 0.656 103 V HN 0.459 nan 8.190 nan 0.000 0.455 104 T N 0.332 114.929 114.554 0.071 0.000 2.932 104 T HA 0.212 4.562 4.350 -0.000 0.000 0.312 104 T C 0.139 174.721 174.700 -0.197 0.000 1.071 104 T CA -0.502 61.587 62.100 -0.019 0.000 1.128 104 T CB 0.792 69.633 68.868 -0.045 0.000 0.984 104 T HN 0.622 nan 8.240 nan 0.000 0.549 105 R N 2.098 122.484 120.500 -0.190 0.000 2.265 105 R HA 0.189 4.529 4.340 -0.000 0.000 0.328 105 R C -0.924 175.263 176.300 -0.188 0.000 0.969 105 R CA -0.667 55.230 56.100 -0.340 0.000 0.832 105 R CB 0.796 31.040 30.300 -0.093 0.000 1.139 105 R HN 0.778 nan 8.270 nan 0.000 0.457 106 D N 3.497 123.773 120.400 -0.207 0.000 2.376 106 D HA 0.014 4.654 4.640 -0.000 0.000 0.278 106 D C 0.966 177.217 176.300 -0.080 0.000 1.384 106 D CA 0.338 54.263 54.000 -0.126 0.000 1.033 106 D CB 0.845 41.570 40.800 -0.124 0.000 1.102 106 D HN 0.579 nan 8.370 nan 0.000 0.530 107 A N 5.250 128.035 122.820 -0.058 0.000 2.067 107 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 107 A C 1.340 178.906 177.584 -0.030 0.000 1.158 107 A CA 0.461 52.477 52.037 -0.034 0.000 0.661 107 A CB -0.092 18.893 19.000 -0.025 0.000 0.801 107 A HN 0.523 nan 8.150 nan 0.000 0.452 108 R N 0.354 120.832 120.500 -0.038 0.000 2.538 108 R HA 0.059 4.399 4.340 -0.000 0.000 0.273 108 R C -0.089 176.196 176.300 -0.025 0.000 0.967 108 R CA 0.750 56.831 56.100 -0.032 0.000 1.101 108 R CB 0.094 30.371 30.300 -0.040 0.000 0.908 108 R HN 0.448 nan 8.270 nan 0.000 0.411 109 Q N 1.269 121.058 119.800 -0.018 0.000 2.482 109 Q HA 0.202 4.542 4.340 -0.000 0.000 0.286 109 Q C -1.113 174.881 176.000 -0.010 0.000 1.007 109 Q CA -0.751 55.044 55.803 -0.012 0.000 0.801 109 Q CB 2.273 31.007 28.738 -0.007 0.000 1.455 109 Q HN 0.352 nan 8.270 nan 0.000 0.398 110 V N 2.009 121.919 119.914 -0.007 0.000 2.814 110 V HA -0.108 4.012 4.120 -0.000 0.000 0.307 110 V C 0.432 176.523 176.094 -0.005 0.000 1.089 110 V CA 0.608 62.904 62.300 -0.006 0.000 1.212 110 V CB 0.537 32.359 31.823 -0.002 0.000 0.912 110 V HN 0.649 nan 8.190 nan 0.000 0.497 111 E N 4.386 124.583 120.200 -0.005 0.000 2.167 111 E HA 0.336 4.686 4.350 -0.000 0.000 0.284 111 E C 0.249 176.847 176.600 -0.002 0.000 1.016 111 E CA -0.634 55.764 56.400 -0.004 0.000 0.817 111 E CB 0.590 30.287 29.700 -0.005 0.000 1.080 111 E HN 0.624 nan 8.360 nan 0.000 0.397 112 R N 3.374 123.873 120.500 -0.002 0.000 2.570 112 R HA 0.077 4.417 4.340 -0.000 0.000 0.277 112 R C -0.058 176.241 176.300 -0.001 0.000 1.039 112 R CA -0.338 55.761 56.100 -0.001 0.000 1.065 112 R CB 0.515 30.814 30.300 -0.000 0.000 0.964 112 R HN 0.261 nan 8.270 nan 0.000 0.428 113 K N 3.379 123.779 120.400 0.000 0.000 2.338 113 K HA 0.050 4.370 4.320 -0.000 0.000 0.290 113 K C -0.793 175.807 176.600 -0.000 0.000 1.069 113 K CA -0.301 55.986 56.287 0.000 0.000 0.941 113 K CB 0.553 33.054 32.500 0.001 0.000 1.023 113 K HN 0.474 nan 8.250 nan 0.000 0.477 114 K N 1.967 122.366 120.400 -0.001 0.000 2.202 114 K HA 0.104 4.424 4.320 -0.000 0.000 0.264 114 K C -0.170 176.430 176.600 -0.001 0.000 1.010 114 K CA -0.520 55.766 56.287 -0.001 0.000 0.940 114 K CB 1.377 33.876 32.500 -0.003 0.000 0.983 114 K HN 0.363 nan 8.250 nan 0.000 0.475 115 V N 2.088 122.001 119.914 -0.002 0.000 2.999 115 V HA 0.278 4.398 4.120 -0.000 0.000 0.307 115 V C 1.226 177.318 176.094 -0.002 0.000 1.084 115 V CA 1.992 64.291 62.300 -0.001 0.000 1.155 115 V CB 0.322 32.144 31.823 -0.002 0.000 0.975 115 V HN 0.970 nan 8.190 nan 0.000 0.490 116 G N 4.164 112.963 108.800 -0.001 0.000 2.729 116 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 116 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 116 G C 0.236 175.137 174.900 0.001 0.000 1.252 116 G CA 0.228 45.326 45.100 -0.002 0.000 0.751 116 G HN 0.848 nan 8.290 nan 0.000 0.527 117 L N -0.136 121.088 121.223 0.001 0.000 2.598 117 L HA 0.527 4.867 4.340 -0.000 0.000 0.202 117 L C 2.051 178.925 176.870 0.006 0.000 1.190 117 L CA 0.141 54.984 54.840 0.004 0.000 0.869 117 L CB 0.167 42.228 42.059 0.002 0.000 1.529 117 L HN 0.335 nan 8.230 nan 0.000 0.520 118 R N -0.297 120.207 120.500 0.008 0.000 2.469 118 R HA 0.157 4.497 4.340 -0.000 0.000 0.250 118 R C 0.287 176.590 176.300 0.005 0.000 0.909 118 R CA 0.248 56.352 56.100 0.008 0.000 1.050 118 R CB 0.701 31.008 30.300 0.010 0.000 1.256 118 R HN 0.529 nan 8.270 nan 0.000 0.550 119 K N -0.225 120.177 120.400 0.004 0.000 3.513 119 K HA 0.139 4.459 4.320 -0.000 0.000 0.164 119 K C -0.438 176.163 176.600 0.001 0.000 1.041 119 K CA 0.643 56.932 56.287 0.003 0.000 0.761 119 K CB 0.535 33.037 32.500 0.003 0.000 0.811 119 K HN 0.121 nan 8.250 nan 0.000 0.510 120 A N 0.531 123.352 122.820 0.001 0.000 4.395 120 A HA -0.287 4.033 4.320 -0.000 0.000 0.264 120 A C 1.207 178.791 177.584 -0.001 0.000 0.822 120 A CA 2.038 54.075 52.037 -0.001 0.000 1.118 120 A CB -0.734 18.265 19.000 -0.002 0.000 1.060 120 A HN 0.589 nan 8.150 nan 0.000 0.780 121 R N -2.377 118.123 120.500 0.001 0.000 2.851 121 R HA 0.124 4.464 4.340 -0.000 0.000 0.177 121 R C 0.820 177.122 176.300 0.005 0.000 0.888 121 R CA 0.385 56.486 56.100 0.001 0.000 1.326 121 R CB -0.100 30.199 30.300 -0.000 0.000 1.668 121 R HN 0.583 nan 8.270 nan 0.000 0.575 122 R N 3.480 123.984 120.500 0.006 0.000 2.399 122 R HA 0.082 4.422 4.340 -0.000 0.000 0.324 122 R C -0.570 175.738 176.300 0.014 0.000 1.030 122 R CA 0.249 56.355 56.100 0.010 0.000 0.984 122 R CB 0.309 30.615 30.300 0.009 0.000 0.961 122 R HN -0.022 nan 8.270 nan 0.000 0.433 123 R N 6.015 126.528 120.500 0.020 0.000 2.294 123 R HA 0.343 4.683 4.340 -0.000 0.000 0.319 123 R C -2.155 174.170 176.300 0.041 0.000 0.984 123 R CA -2.124 53.991 56.100 0.025 0.000 0.861 123 R CB 0.931 31.244 30.300 0.021 0.000 1.104 123 R HN 0.562 nan 8.270 nan 0.000 0.451 124 P HA -0.104 nan 4.420 nan 0.000 0.262 124 P C -0.499 176.856 177.300 0.092 0.000 1.199 124 P CA 0.065 63.197 63.100 0.052 0.000 0.763 124 P CB 0.599 32.324 31.700 0.043 0.000 0.790 125 Q N 2.852 122.704 119.800 0.086 0.000 2.369 125 Q HA -0.028 4.312 4.340 -0.000 0.000 0.295 125 Q C -0.076 176.021 176.000 0.161 0.000 1.075 125 Q CA 0.174 56.049 55.803 0.120 0.000 0.941 125 Q CB 0.059 28.816 28.738 0.031 0.000 1.260 125 Q HN 0.601 nan 8.270 nan 0.000 0.417 126 F N 0.756 120.705 119.950 -0.002 0.000 2.727 126 F HA 0.181 4.708 4.527 -0.000 0.000 0.302 126 F C 1.296 177.094 175.800 -0.002 0.000 1.107 126 F CA 0.119 58.117 58.000 -0.002 0.000 1.277 126 F CB 0.079 39.078 39.000 -0.002 0.000 1.079 126 F HN 0.922 nan 8.300 nan 0.000 0.594 127 S N 0.829 116.024 115.700 -0.842 0.000 4.158 127 S HA -0.482 3.988 4.470 -0.000 0.000 0.537 127 S C 0.606 174.699 174.600 -0.846 0.000 1.791 127 S CA 1.447 59.214 58.200 -0.721 0.000 4.169 127 S CB -1.852 61.165 63.200 -0.305 0.000 0.780 127 S HN 0.641 nan 8.310 nan 0.000 0.454 128 K N 4.024 124.161 120.400 -0.438 0.000 2.453 128 K HA 0.304 4.624 4.320 -0.000 0.000 0.280 128 K C 0.451 176.996 176.600 -0.091 0.000 1.045 128 K CA 0.059 56.218 56.287 -0.213 0.000 1.059 128 K CB 0.448 32.907 32.500 -0.069 0.000 0.901 128 K HN 0.466 nan 8.250 nan 0.000 0.475 129 R N 0.000 120.514 120.500 0.023 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.271 56.100 0.285 0.000 0.921 129 R CB 0.000 30.487 30.300 0.312 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535