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 2efd_1_D DATA FIRST_RESID 8 DATA SEQUENCE SINAKLVLLG DVGAGKSSLV LRFVXXXXXX XXXXXXXAAF FSQTLAVNDA DATA SEQUENCE TVKFEIWDTA GQERYHSLAP MYYRGAAAAI IVFDVTNQAS FERAKKWVQE DATA SEQUENCE LQAQGNPNMV MALAGNKSDL LDARKVTAED AQTYAQENGL FFMETSAKTA DATA SEQUENCE TNVKEIFYEI ARRLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.593 174.600 -0.012 0.000 1.055 8 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 8 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 9 I N 1.693 122.252 120.570 -0.018 0.000 2.913 9 I HA 0.546 4.716 4.170 -0.000 0.000 0.302 9 I C -1.696 174.417 176.117 -0.007 0.000 1.246 9 I CA -0.912 60.378 61.300 -0.018 0.000 1.010 9 I CB 2.237 40.212 38.000 -0.042 0.000 1.259 9 I HN 0.167 nan 8.210 nan 0.000 0.434 10 N N 2.524 121.232 118.700 0.014 0.000 2.442 10 N HA 0.710 5.450 4.740 -0.000 0.000 0.274 10 N C -1.212 174.336 175.510 0.064 0.000 1.002 10 N CA -0.363 52.714 53.050 0.044 0.000 0.910 10 N CB 2.184 40.709 38.487 0.062 0.000 1.244 10 N HN 0.764 nan 8.380 nan 0.000 0.492 11 A N 2.420 125.305 122.820 0.109 0.000 2.285 11 A HA 0.354 4.674 4.320 -0.000 0.000 0.310 11 A C -0.180 177.561 177.584 0.261 0.000 1.266 11 A CA -0.713 51.443 52.037 0.197 0.000 0.832 11 A CB 0.349 19.517 19.000 0.280 0.000 1.163 11 A HN 0.536 nan 8.150 nan 0.000 0.499 12 K N 3.657 124.131 120.400 0.124 0.000 2.310 12 K HA 0.412 4.732 4.320 -0.000 0.000 0.290 12 K C -1.238 175.374 176.600 0.021 0.000 1.077 12 K CA -0.096 56.204 56.287 0.021 0.000 0.922 12 K CB 0.281 32.657 32.500 -0.206 0.000 1.057 12 K HN 0.736 nan 8.250 nan 0.000 0.479 13 L N 5.770 127.037 121.223 0.074 0.000 2.313 13 L HA 0.372 4.712 4.340 -0.000 0.000 0.283 13 L C -0.980 175.930 176.870 0.067 0.000 1.013 13 L CA -0.998 53.847 54.840 0.008 0.000 0.816 13 L CB 1.715 43.684 42.059 -0.151 0.000 1.236 13 L HN 0.383 nan 8.230 nan 0.000 0.419 14 V N 5.622 125.556 119.914 0.034 0.000 2.472 14 V HA 0.386 4.506 4.120 -0.000 0.000 0.290 14 V C 0.153 176.248 176.094 0.002 0.000 1.037 14 V CA -0.592 61.763 62.300 0.092 0.000 0.908 14 V CB 1.740 33.626 31.823 0.106 0.000 0.985 14 V HN 0.573 nan 8.190 nan 0.000 0.454 15 L N 5.671 126.906 121.223 0.019 0.000 2.325 15 L HA 0.684 5.024 4.340 -0.000 0.000 0.279 15 L C -0.647 176.133 176.870 -0.149 0.000 1.054 15 L CA -0.242 54.566 54.840 -0.053 0.000 0.804 15 L CB 1.140 43.204 42.059 0.009 0.000 1.200 15 L HN 0.415 nan 8.230 nan 0.000 0.436 16 L N 2.100 123.184 121.223 -0.232 0.000 2.472 16 L HA 0.923 5.263 4.340 -0.000 0.000 0.260 16 L C -0.316 176.404 176.870 -0.251 0.000 0.963 16 L CA -0.547 54.016 54.840 -0.462 0.000 0.829 16 L CB 2.306 43.788 42.059 -0.962 0.000 1.348 16 L HN 0.734 nan 8.230 nan 0.000 0.408 17 G N 0.832 109.617 108.800 -0.025 0.000 2.312 17 G HA2 0.260 4.220 3.960 -0.000 0.000 0.322 17 G HA3 0.260 4.220 3.960 -0.000 0.000 0.322 17 G C -1.458 173.628 174.900 0.310 0.000 1.645 17 G CA -0.928 44.376 45.100 0.341 0.000 0.919 17 G HN 0.805 nan 8.290 nan 0.000 0.699 18 D N 0.221 120.838 120.400 0.362 0.000 2.429 18 D HA 0.260 4.900 4.640 -0.000 0.000 0.233 18 D C 1.364 177.768 176.300 0.173 0.000 1.202 18 D CA 0.323 54.473 54.000 0.250 0.000 0.879 18 D CB 0.436 41.353 40.800 0.195 0.000 1.212 18 D HN 1.479 nan 8.370 nan 0.000 0.465 19 V N -1.681 118.319 119.914 0.144 0.000 2.752 19 V HA 0.349 4.469 4.120 -0.000 0.000 0.306 19 V C 1.742 177.896 176.094 0.099 0.000 1.099 19 V CA 0.284 62.651 62.300 0.110 0.000 1.240 19 V CB -0.345 31.536 31.823 0.097 0.000 0.887 19 V HN 1.322 nan 8.190 nan 0.000 0.499 20 G N 2.506 111.357 108.800 0.085 0.000 2.199 20 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.254 20 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.254 20 G C 0.930 175.879 174.900 0.081 0.000 0.982 20 G CA 0.528 45.674 45.100 0.075 0.000 0.632 20 G HN 2.050 nan 8.290 nan 0.000 0.529 21 A N 0.711 123.591 122.820 0.100 0.000 2.209 21 A HA 0.499 4.819 4.320 -0.000 0.000 0.212 21 A C 2.502 180.120 177.584 0.055 0.000 1.158 21 A CA 1.626 53.719 52.037 0.094 0.000 0.742 21 A CB -0.782 18.302 19.000 0.140 0.000 0.790 21 A HN 2.406 nan 8.150 nan 0.000 0.472 22 G N 0.842 109.678 108.800 0.059 0.000 2.421 22 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.300 22 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.300 22 G C 0.802 175.729 174.900 0.045 0.000 0.974 22 G CA 0.984 46.113 45.100 0.050 0.000 1.062 22 G HN 0.849 nan 8.290 nan 0.000 0.514 23 K N -0.470 119.959 120.400 0.048 0.000 2.063 23 K HA -0.104 4.215 4.320 -0.000 0.000 0.208 23 K C 2.471 179.119 176.600 0.080 0.000 1.048 23 K CA 1.730 58.044 56.287 0.044 0.000 0.928 23 K CB -0.427 32.093 32.500 0.034 0.000 0.713 23 K HN 0.281 nan 8.250 nan 0.000 0.442 24 S N 1.560 117.318 115.700 0.096 0.000 2.348 24 S HA -0.173 4.297 4.470 -0.000 0.000 0.221 24 S C 2.320 176.991 174.600 0.119 0.000 1.033 24 S CA 1.619 59.902 58.200 0.139 0.000 1.010 24 S CB -0.416 62.857 63.200 0.121 0.000 0.891 24 S HN 0.620 nan 8.310 nan 0.000 0.442 25 S N 2.355 118.104 115.700 0.082 0.000 2.387 25 S HA -0.138 4.332 4.470 -0.000 0.000 0.230 25 S C 1.866 176.499 174.600 0.056 0.000 1.035 25 S CA 1.284 59.522 58.200 0.063 0.000 1.014 25 S CB -0.844 62.385 63.200 0.048 0.000 0.836 25 S HN 0.468 nan 8.310 nan 0.000 0.466 26 L N 0.922 122.176 121.223 0.052 0.000 1.955 26 L HA -0.003 4.337 4.340 -0.000 0.000 0.213 26 L C 2.523 179.442 176.870 0.081 0.000 1.072 26 L CA 2.047 56.914 54.840 0.045 0.000 0.755 26 L CB -0.656 41.414 42.059 0.018 0.000 0.888 26 L HN 0.309 nan 8.230 nan 0.000 0.432 27 V N 0.359 120.339 119.914 0.109 0.000 3.444 27 V HA -0.142 3.978 4.120 -0.000 0.000 0.271 27 V C 2.154 178.249 176.094 0.001 0.000 1.188 27 V CA 0.559 62.937 62.300 0.129 0.000 1.168 27 V CB -0.248 31.680 31.823 0.175 0.000 0.810 27 V HN 0.396 nan 8.190 nan 0.000 0.500 28 L N -0.064 121.175 121.223 0.027 0.000 2.156 28 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 28 L C 2.440 179.289 176.870 -0.036 0.000 1.095 28 L CA 1.717 56.550 54.840 -0.011 0.000 0.770 28 L CB -0.997 41.089 42.059 0.044 0.000 0.914 28 L HN 0.340 nan 8.230 nan 0.000 0.439 29 R N -1.070 119.438 120.500 0.013 0.000 2.173 29 R HA -0.092 4.248 4.340 -0.000 0.000 0.208 29 R C 2.022 178.338 176.300 0.026 0.000 1.035 29 R CA 0.559 56.668 56.100 0.016 0.000 1.004 29 R CB -0.533 29.791 30.300 0.040 0.000 0.917 29 R HN 0.210 nan 8.270 nan 0.000 0.462 30 F N 0.430 120.320 119.950 -0.100 0.000 2.641 30 F HA 0.040 4.567 4.527 -0.000 0.000 0.298 30 F C 0.365 176.021 175.800 -0.241 0.000 1.146 30 F CA 0.183 58.098 58.000 -0.141 0.000 1.464 30 F CB 0.377 39.301 39.000 -0.127 0.000 1.101 30 F HN -0.114 nan 8.300 nan 0.000 0.585 46 A N 1.630 124.272 122.820 -0.296 0.000 2.195 46 A HA 0.585 4.905 4.320 -0.000 0.000 0.210 46 A C 0.225 177.652 177.584 -0.261 0.000 1.165 46 A CA 0.680 52.592 52.037 -0.210 0.000 0.806 46 A CB -0.028 18.911 19.000 -0.101 0.000 0.847 46 A HN 1.601 nan 8.150 nan 0.000 0.482 47 F N -0.639 118.941 119.950 -0.617 0.000 2.532 47 F HA 0.699 5.226 4.527 -0.000 0.000 0.321 47 F C -1.561 173.822 175.800 -0.694 0.000 1.089 47 F CA -1.799 55.897 58.000 -0.507 0.000 0.926 47 F CB 1.350 40.121 39.000 -0.382 0.000 1.168 47 F HN -0.029 nan 8.300 nan 0.000 0.459 48 F N 2.071 121.506 119.950 -0.859 0.000 2.601 48 F HA 0.537 5.064 4.527 0.000 0.000 0.309 48 F C -0.368 175.032 175.800 -0.666 0.000 1.089 48 F CA -0.923 56.742 58.000 -0.559 0.000 0.940 48 F CB 2.288 41.135 39.000 -0.254 0.000 1.273 48 F HN 0.274 nan 8.300 nan 0.000 0.450 49 S N 1.351 116.986 115.700 -0.110 0.000 2.525 49 S HA 0.725 5.195 4.470 -0.000 0.000 0.290 49 S C -1.142 173.454 174.600 -0.007 0.000 1.152 49 S CA -0.637 57.541 58.200 -0.036 0.000 1.072 49 S CB 1.738 64.956 63.200 0.031 0.000 1.027 49 S HN 0.501 nan 8.310 nan 0.000 0.500 50 Q N 1.270 121.086 119.800 0.027 0.000 2.313 50 Q HA 0.363 4.703 4.340 -0.000 0.000 0.255 50 Q C -1.581 174.422 176.000 0.005 0.000 0.944 50 Q CA -0.097 55.695 55.803 -0.018 0.000 0.881 50 Q CB 1.668 30.382 28.738 -0.040 0.000 1.375 50 Q HN 0.616 nan 8.270 nan 0.000 0.422 51 T N 3.606 118.128 114.554 -0.053 0.000 2.749 51 T HA 0.695 5.045 4.350 -0.000 0.000 0.287 51 T C -1.010 173.637 174.700 -0.088 0.000 0.970 51 T CA -0.329 61.729 62.100 -0.071 0.000 0.980 51 T CB 0.390 69.228 68.868 -0.051 0.000 0.924 51 T HN 0.404 nan 8.240 nan 0.000 0.456 52 L N 2.818 123.967 121.223 -0.123 0.000 2.388 52 L HA 0.849 5.189 4.340 -0.000 0.000 0.264 52 L C -0.904 175.934 176.870 -0.053 0.000 0.998 52 L CA -0.619 54.143 54.840 -0.131 0.000 0.817 52 L CB 1.915 43.820 42.059 -0.256 0.000 1.338 52 L HN 0.725 nan 8.230 nan 0.000 0.414 53 A N 3.102 125.982 122.820 0.100 0.000 2.356 53 A HA 0.850 5.170 4.320 -0.000 0.000 0.310 53 A C -1.468 176.266 177.584 0.250 0.000 1.075 53 A CA -0.454 51.666 52.037 0.138 0.000 0.746 53 A CB 1.423 20.477 19.000 0.089 0.000 1.221 53 A HN 0.855 nan 8.150 nan 0.000 0.443 54 V N -0.109 119.890 119.914 0.141 0.000 2.851 54 V HA 0.621 4.741 4.120 -0.000 0.000 0.307 54 V C -0.112 176.005 176.094 0.039 0.000 1.129 54 V CA -1.172 61.185 62.300 0.095 0.000 0.932 54 V CB 1.499 33.393 31.823 0.120 0.000 1.024 54 V HN 0.885 nan 8.190 nan 0.000 0.426 55 N N 3.192 121.901 118.700 0.014 0.000 2.650 55 N HA -0.217 4.523 4.740 -0.000 0.000 0.272 55 N C 0.712 176.226 175.510 0.005 0.000 1.058 55 N CA 1.834 54.886 53.050 0.004 0.000 0.765 55 N CB -0.827 37.660 38.487 -0.001 0.000 0.902 55 N HN 1.557 nan 8.380 nan 0.000 0.551 56 D N -3.493 116.911 120.400 0.007 0.000 3.027 56 D HA -0.291 4.349 4.640 -0.000 0.000 0.224 56 D C -0.043 176.259 176.300 0.003 0.000 1.193 56 D CA 1.696 55.699 54.000 0.005 0.000 0.858 56 D CB -1.030 39.771 40.800 0.001 0.000 1.104 56 D HN 0.717 nan 8.370 nan 0.000 0.406 57 A N -0.761 122.062 122.820 0.004 0.000 2.301 57 A HA 0.636 4.956 4.320 -0.000 0.000 0.312 57 A C 0.159 177.735 177.584 -0.012 0.000 1.182 57 A CA -0.116 51.917 52.037 -0.006 0.000 0.826 57 A CB 1.685 20.678 19.000 -0.010 0.000 1.134 57 A HN 0.211 nan 8.150 nan 0.000 0.501 58 T N 1.910 116.448 114.554 -0.026 0.000 2.770 58 T HA 0.470 4.820 4.350 -0.000 0.000 0.283 58 T C -0.738 173.914 174.700 -0.079 0.000 0.988 58 T CA -0.148 61.927 62.100 -0.042 0.000 0.957 58 T CB 0.920 69.772 68.868 -0.027 0.000 0.930 58 T HN 0.630 nan 8.240 nan 0.000 0.443 59 V N 4.514 124.344 119.914 -0.140 0.000 2.630 59 V HA 0.608 4.728 4.120 -0.000 0.000 0.305 59 V C -0.444 175.518 176.094 -0.219 0.000 1.046 59 V CA -0.770 61.391 62.300 -0.232 0.000 0.934 59 V CB 1.789 33.349 31.823 -0.438 0.000 1.003 59 V HN 0.722 nan 8.190 nan 0.000 0.451 60 K N 5.354 125.656 120.400 -0.163 0.000 2.473 60 K HA 0.378 4.698 4.320 -0.000 0.000 0.246 60 K C -1.422 175.203 176.600 0.041 0.000 1.011 60 K CA -0.524 55.731 56.287 -0.053 0.000 0.984 60 K CB 0.516 33.023 32.500 0.012 0.000 1.250 60 K HN 0.528 nan 8.250 nan 0.000 0.454 61 F N 2.190 122.165 119.950 0.042 0.000 2.471 61 F HA 0.101 4.628 4.527 -0.000 0.000 0.365 61 F C 0.730 176.566 175.800 0.059 0.000 1.095 61 F CA -0.485 57.555 58.000 0.067 0.000 1.174 61 F CB 0.800 39.844 39.000 0.073 0.000 1.105 61 F HN 0.430 nan 8.300 nan 0.000 0.535 62 E N 3.917 124.325 120.200 0.348 0.000 2.063 62 E HA 0.410 4.760 4.350 -0.000 0.000 0.265 62 E C -1.103 175.683 176.600 0.309 0.000 0.919 62 E CA -0.353 56.216 56.400 0.280 0.000 0.756 62 E CB 0.296 30.254 29.700 0.431 0.000 1.120 62 E HN 0.356 nan 8.360 nan 0.000 0.414 63 I N 4.566 125.184 120.570 0.080 0.000 2.291 63 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 63 I C -0.750 175.565 176.117 0.330 0.000 1.050 63 I CA -0.267 61.148 61.300 0.191 0.000 1.245 63 I CB 0.376 38.486 38.000 0.184 0.000 1.405 63 I HN 0.464 nan 8.210 nan 0.000 0.478 64 W N 5.667 127.061 121.300 0.157 0.000 2.316 64 W HA 0.301 4.961 4.660 -0.000 0.000 0.339 64 W C 0.417 177.025 176.519 0.148 0.000 1.002 64 W CA -0.903 56.589 57.345 0.244 0.000 1.465 64 W CB 0.216 29.834 29.460 0.263 0.000 1.300 64 W HN 0.373 nan 8.180 nan 0.000 0.378 65 D N 1.888 122.435 120.400 0.245 0.000 2.372 65 D HA 0.258 4.898 4.640 -0.000 0.000 0.243 65 D C 0.487 176.801 176.300 0.025 0.000 1.121 65 D CA 0.407 54.474 54.000 0.111 0.000 0.898 65 D CB 1.167 42.002 40.800 0.059 0.000 1.202 65 D HN 0.272 nan 8.370 nan 0.000 0.428 66 T N -0.713 113.781 114.554 -0.099 0.000 2.883 66 T HA 0.738 5.088 4.350 -0.000 0.000 0.284 66 T C -0.580 174.005 174.700 -0.191 0.000 1.041 66 T CA -0.942 60.971 62.100 -0.312 0.000 1.007 66 T CB 1.291 69.917 68.868 -0.402 0.000 1.220 66 T HN 0.382 nan 8.240 nan 0.000 0.552 67 A N 0.546 123.238 122.820 -0.214 0.000 2.444 67 A HA 0.641 4.961 4.320 -0.000 0.000 0.332 67 A C 1.559 179.219 177.584 0.127 0.000 1.430 67 A CA -0.243 51.764 52.037 -0.049 0.000 0.975 67 A CB -0.575 18.334 19.000 -0.152 0.000 1.147 67 A HN 1.246 nan 8.150 nan 0.000 0.524 68 G N 1.596 110.483 108.800 0.144 0.000 2.532 68 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.222 68 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.222 68 G C 0.744 175.815 174.900 0.285 0.000 1.102 68 G CA 0.764 46.008 45.100 0.241 0.000 0.742 68 G HN 0.757 nan 8.290 nan 0.000 0.577 69 Q N -0.595 119.363 119.800 0.264 0.000 2.414 69 Q HA 0.265 4.605 4.340 -0.000 0.000 0.288 69 Q C 1.327 177.412 176.000 0.140 0.000 1.086 69 Q CA 0.243 56.152 55.803 0.177 0.000 0.943 69 Q CB 0.572 29.392 28.738 0.136 0.000 1.282 69 Q HN 0.294 nan 8.270 nan 0.000 0.438 70 E N 1.389 121.604 120.200 0.026 0.000 2.072 70 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 70 E C 1.439 178.013 176.600 -0.043 0.000 0.985 70 E CA 1.468 57.864 56.400 -0.006 0.000 0.801 70 E CB 0.107 29.765 29.700 -0.071 0.000 0.750 70 E HN 0.578 nan 8.360 nan 0.000 0.452 71 R N -0.954 119.414 120.500 -0.220 0.000 2.316 71 R HA -0.086 4.254 4.340 -0.000 0.000 0.202 71 R C 0.818 176.934 176.300 -0.307 0.000 1.029 71 R CA 1.215 57.125 56.100 -0.317 0.000 1.018 71 R CB -0.297 29.729 30.300 -0.457 0.000 0.888 71 R HN 0.308 nan 8.270 nan 0.000 0.471 72 Y N -1.395 118.966 120.300 0.102 0.000 2.500 72 Y HA 0.137 4.687 4.550 -0.000 0.000 0.246 72 Y C 1.815 177.801 175.900 0.143 0.000 1.146 72 Y CA -0.402 57.756 58.100 0.096 0.000 1.230 72 Y CB 0.093 38.586 38.460 0.055 0.000 1.214 72 Y HN 0.156 nan 8.280 nan 0.000 0.526 73 H N 1.612 120.802 119.070 0.200 0.000 2.255 73 H HA -0.260 4.296 4.556 -0.000 0.000 0.290 73 H C 2.194 177.662 175.328 0.234 0.000 1.087 73 H CA 2.607 58.792 56.048 0.228 0.000 1.213 73 H CB -0.187 29.603 29.762 0.047 0.000 1.349 73 H HN 0.205 nan 8.280 nan 0.000 0.487 74 S N -0.156 115.699 115.700 0.258 0.000 2.805 74 S HA -0.016 4.454 4.470 -0.000 0.000 0.230 74 S C 1.652 176.321 174.600 0.115 0.000 0.968 74 S CA 0.693 58.997 58.200 0.173 0.000 0.976 74 S CB -0.553 62.757 63.200 0.183 0.000 0.787 74 S HN 0.472 nan 8.310 nan 0.000 0.533 75 L N -0.067 121.228 121.223 0.121 0.000 2.357 75 L HA 0.262 4.602 4.340 -0.000 0.000 0.211 75 L C 2.958 179.873 176.870 0.075 0.000 1.075 75 L CA 0.594 55.510 54.840 0.127 0.000 0.830 75 L CB -0.864 41.303 42.059 0.181 0.000 0.996 75 L HN 0.408 nan 8.230 nan 0.000 0.467 76 A N 1.280 124.087 122.820 -0.020 0.000 1.929 76 A HA -0.221 4.099 4.320 -0.000 0.000 0.221 76 A C -0.126 177.083 177.584 -0.626 0.000 1.211 76 A CA 2.249 54.169 52.037 -0.194 0.000 0.657 76 A CB -1.995 16.959 19.000 -0.077 0.000 0.827 76 A HN 0.242 nan 8.150 nan 0.000 0.462 77 P HA -0.266 nan 4.420 nan 0.000 0.219 77 P C 1.611 178.638 177.300 -0.456 0.000 1.161 77 P CA 2.122 64.794 63.100 -0.713 0.000 0.909 77 P CB -0.368 31.241 31.700 -0.151 0.000 0.793 78 M N -3.719 115.784 119.600 -0.161 0.000 2.337 78 M HA -0.201 4.279 4.480 -0.000 0.000 0.261 78 M C 1.823 178.041 176.300 -0.136 0.000 1.067 78 M CA 1.930 57.173 55.300 -0.095 0.000 1.074 78 M CB -0.889 31.684 32.600 -0.044 0.000 1.395 78 M HN 0.063 nan 8.290 nan 0.000 0.431 79 Y N -1.402 118.795 120.300 -0.172 0.000 2.503 79 Y HA -0.083 4.466 4.550 -0.000 0.000 0.277 79 Y C 1.665 177.525 175.900 -0.066 0.000 1.102 79 Y CA 0.246 58.357 58.100 0.017 0.000 1.261 79 Y CB 0.160 38.658 38.460 0.063 0.000 1.096 79 Y HN 0.285 nan 8.280 nan 0.000 0.546 80 Y N -1.086 119.262 120.300 0.081 0.000 2.571 80 Y HA 0.384 4.934 4.550 -0.000 0.000 0.275 80 Y C 0.717 176.567 175.900 -0.084 0.000 1.179 80 Y CA -1.409 56.662 58.100 -0.049 0.000 1.242 80 Y CB -0.772 37.664 38.460 -0.040 0.000 1.126 80 Y HN -0.184 nan 8.280 nan 0.000 0.524 81 R N 1.962 122.474 120.500 0.020 0.000 4.113 81 R HA 0.331 4.671 4.340 -0.000 0.000 0.179 81 R C 0.362 176.630 176.300 -0.054 0.000 1.781 81 R CA 0.815 56.921 56.100 0.010 0.000 1.402 81 R CB -1.046 29.229 30.300 -0.042 0.000 1.375 81 R HN 0.827 nan 8.270 nan 0.000 0.786 82 G N 0.689 109.471 108.800 -0.030 0.000 2.161 82 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.140 82 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.140 82 G C -0.186 174.656 174.900 -0.097 0.000 1.040 82 G CA -0.245 44.814 45.100 -0.068 0.000 0.735 82 G HN 0.645 nan 8.290 nan 0.000 0.496 83 A N 0.154 122.933 122.820 -0.067 0.000 2.401 83 A HA 0.826 5.146 4.320 -0.000 0.000 0.259 83 A C 1.454 179.020 177.584 -0.031 0.000 1.103 83 A CA 1.042 53.035 52.037 -0.073 0.000 0.789 83 A CB 0.954 19.937 19.000 -0.028 0.000 1.035 83 A HN 1.628 nan 8.150 nan 0.000 0.491 84 A N 1.872 124.688 122.820 -0.006 0.000 2.030 84 A HA 0.576 4.896 4.320 -0.000 0.000 0.215 84 A C 1.113 178.727 177.584 0.050 0.000 1.164 84 A CA 1.378 53.436 52.037 0.035 0.000 0.697 84 A CB -0.162 18.883 19.000 0.075 0.000 0.827 84 A HN 2.061 nan 8.150 nan 0.000 0.457 85 A N -1.685 121.159 122.820 0.040 0.000 2.587 85 A HA 0.777 5.097 4.320 -0.000 0.000 0.293 85 A C -0.791 176.765 177.584 -0.046 0.000 1.087 85 A CA 0.006 52.056 52.037 0.022 0.000 0.692 85 A CB 0.991 20.039 19.000 0.081 0.000 1.291 85 A HN 1.553 nan 8.150 nan 0.000 0.407 86 A N 0.860 123.632 122.820 -0.081 0.000 2.429 86 A HA 0.662 4.982 4.320 -0.000 0.000 0.289 86 A C -1.114 176.374 177.584 -0.160 0.000 1.043 86 A CA -0.241 51.725 52.037 -0.118 0.000 0.722 86 A CB 0.565 19.489 19.000 -0.127 0.000 1.243 86 A HN 0.754 nan 8.150 nan 0.000 0.415 87 I N 3.502 123.961 120.570 -0.184 0.000 2.282 87 I HA 0.213 4.383 4.170 -0.000 0.000 0.290 87 I C -0.803 175.221 176.117 -0.155 0.000 1.090 87 I CA -0.345 60.827 61.300 -0.214 0.000 1.231 87 I CB 0.687 38.520 38.000 -0.278 0.000 1.434 87 I HN 0.477 nan 8.210 nan 0.000 0.487 88 I N 7.670 128.178 120.570 -0.104 0.000 2.363 88 I HA 0.130 4.300 4.170 -0.000 0.000 0.292 88 I C 0.166 176.332 176.117 0.081 0.000 1.075 88 I CA 0.081 61.375 61.300 -0.009 0.000 1.333 88 I CB 0.636 38.697 38.000 0.101 0.000 1.415 88 I HN 0.176 nan 8.210 nan 0.000 0.502 89 V N 7.308 127.279 119.914 0.095 0.000 2.630 89 V HA 0.679 4.799 4.120 -0.000 0.000 0.305 89 V C -0.232 176.039 176.094 0.295 0.000 1.046 89 V CA -0.723 61.636 62.300 0.099 0.000 0.934 89 V CB 1.425 33.258 31.823 0.017 0.000 1.003 89 V HN 0.617 nan 8.190 nan 0.000 0.451 90 F N -0.064 119.967 119.950 0.135 0.000 2.745 90 F HA 0.769 5.296 4.527 0.000 0.000 0.316 90 F C -1.335 174.540 175.800 0.125 0.000 1.155 90 F CA -1.220 56.871 58.000 0.152 0.000 0.937 90 F CB 1.671 40.787 39.000 0.193 0.000 1.361 90 F HN 0.351 nan 8.300 nan 0.000 0.472 91 D N 1.358 121.967 120.400 0.347 0.000 2.427 91 D HA 0.360 5.000 4.640 -0.000 0.000 0.226 91 D C 1.173 177.682 176.300 0.349 0.000 1.076 91 D CA -0.337 53.778 54.000 0.192 0.000 0.849 91 D CB 1.821 42.714 40.800 0.154 0.000 1.052 91 D HN 0.633 nan 8.370 nan 0.000 0.515 92 V N 1.908 121.937 119.914 0.193 0.000 2.324 92 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 92 V C 2.127 178.331 176.094 0.183 0.000 1.060 92 V CA 2.357 64.830 62.300 0.289 0.000 1.042 92 V CB -1.803 30.093 31.823 0.122 0.000 0.650 92 V HN 0.665 nan 8.190 nan 0.000 0.450 93 T N -1.681 112.942 114.554 0.116 0.000 2.867 93 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 93 T C 1.190 175.942 174.700 0.088 0.000 1.057 93 T CA 1.452 63.600 62.100 0.080 0.000 1.136 93 T CB -0.909 67.992 68.868 0.056 0.000 0.874 93 T HN 0.621 nan 8.240 nan 0.000 0.466 94 N N 2.004 120.776 118.700 0.120 0.000 3.250 94 N HA 0.123 4.863 4.740 -0.000 0.000 0.307 94 N C 0.970 176.558 175.510 0.130 0.000 1.355 94 N CA -0.154 52.962 53.050 0.111 0.000 1.192 94 N CB 0.714 39.267 38.487 0.111 0.000 1.478 94 N HN 0.411 nan 8.380 nan 0.000 0.543 95 Q N 1.912 121.777 119.800 0.109 0.000 2.167 95 Q HA -0.334 4.006 4.340 -0.000 0.000 0.218 95 Q C 1.886 177.936 176.000 0.083 0.000 1.033 95 Q CA 2.785 58.648 55.803 0.101 0.000 0.918 95 Q CB -0.316 28.453 28.738 0.053 0.000 1.019 95 Q HN 0.595 nan 8.270 nan 0.000 0.417 96 A N -0.430 122.417 122.820 0.044 0.000 1.940 96 A HA -0.324 3.996 4.320 -0.000 0.000 0.221 96 A C 2.217 179.786 177.584 -0.024 0.000 1.190 96 A CA 2.886 54.921 52.037 -0.002 0.000 0.647 96 A CB -1.281 17.717 19.000 -0.003 0.000 0.821 96 A HN 0.746 nan 8.150 nan 0.000 0.457 97 S N -1.199 114.534 115.700 0.055 0.000 2.423 97 S HA -0.157 4.313 4.470 -0.000 0.000 0.231 97 S C 1.714 176.256 174.600 -0.097 0.000 1.014 97 S CA 1.291 59.546 58.200 0.091 0.000 0.965 97 S CB -0.728 62.634 63.200 0.270 0.000 0.785 97 S HN 0.685 nan 8.310 nan 0.000 0.495 98 F N 3.528 123.168 119.950 -0.516 0.000 2.102 98 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 98 F C 2.306 177.686 175.800 -0.700 0.000 1.105 98 F CA 1.761 58.985 58.000 -1.294 0.000 1.239 98 F CB -0.526 37.837 39.000 -1.062 0.000 0.991 98 F HN 0.076 nan 8.300 nan 0.000 0.474 99 E N 0.398 120.159 120.200 -0.732 0.000 2.160 99 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 99 E C 2.341 178.635 176.600 -0.510 0.000 0.991 99 E CA 0.862 56.847 56.400 -0.692 0.000 0.810 99 E CB -0.460 29.021 29.700 -0.365 0.000 0.742 99 E HN 0.457 nan 8.360 nan 0.000 0.466 100 R N 0.386 120.667 120.500 -0.364 0.000 2.092 100 R HA 0.017 4.357 4.340 -0.000 0.000 0.231 100 R C 2.225 178.387 176.300 -0.231 0.000 1.119 100 R CA 1.012 56.940 56.100 -0.286 0.000 0.970 100 R CB -0.391 29.822 30.300 -0.145 0.000 0.864 100 R HN 0.143 nan 8.270 nan 0.000 0.440 101 A N 1.509 124.239 122.820 -0.149 0.000 1.930 101 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 101 A C 2.025 179.613 177.584 0.006 0.000 1.175 101 A CA 1.368 53.467 52.037 0.103 0.000 0.627 101 A CB -0.207 18.902 19.000 0.182 0.000 0.815 101 A HN 0.238 nan 8.150 nan 0.000 0.443 102 K N 0.149 120.363 120.400 -0.310 0.000 1.991 102 K HA -0.187 4.133 4.320 -0.000 0.000 0.212 102 K C 2.000 178.560 176.600 -0.066 0.000 1.049 102 K CA 1.861 58.029 56.287 -0.199 0.000 0.932 102 K CB -0.280 31.921 32.500 -0.497 0.000 0.717 102 K HN 0.385 nan 8.250 nan 0.000 0.441 103 K N -0.014 120.276 120.400 -0.183 0.000 2.144 103 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 103 K C 1.966 178.535 176.600 -0.052 0.000 1.047 103 K CA 2.000 58.181 56.287 -0.176 0.000 0.927 103 K CB -0.249 32.048 32.500 -0.338 0.000 0.716 103 K HN 0.309 nan 8.250 nan 0.000 0.454 104 W N 0.278 121.602 121.300 0.041 0.000 2.352 104 W HA -0.226 4.434 4.660 -0.000 0.000 0.322 104 W C 2.182 178.707 176.519 0.011 0.000 1.208 104 W CA 0.412 57.792 57.345 0.058 0.000 1.286 104 W CB -0.543 28.954 29.460 0.062 0.000 1.167 104 W HN -0.181 nan 8.180 nan 0.000 0.469 105 V N 0.671 120.752 119.914 0.279 0.000 2.282 105 V HA -0.393 3.727 4.120 -0.000 0.000 0.249 105 V C 2.060 178.207 176.094 0.089 0.000 1.057 105 V CA 2.166 64.551 62.300 0.142 0.000 1.032 105 V CB -1.340 30.563 31.823 0.133 0.000 0.645 105 V HN 0.328 nan 8.190 nan 0.000 0.447 106 Q N -0.174 119.681 119.800 0.092 0.000 2.002 106 Q HA -0.300 4.040 4.340 -0.000 0.000 0.204 106 Q C 2.422 178.460 176.000 0.062 0.000 0.988 106 Q CA 2.128 57.965 55.803 0.056 0.000 0.843 106 Q CB -0.332 28.431 28.738 0.040 0.000 0.908 106 Q HN 0.757 nan 8.270 nan 0.000 0.420 107 E N 0.808 121.072 120.200 0.107 0.000 2.097 107 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 107 E C 2.063 178.707 176.600 0.073 0.000 1.000 107 E CA 0.883 57.367 56.400 0.140 0.000 0.804 107 E CB -0.085 29.774 29.700 0.266 0.000 0.740 107 E HN 0.304 nan 8.360 nan 0.000 0.454 108 L N 0.327 121.550 121.223 0.001 0.000 2.012 108 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 108 L C 2.745 179.554 176.870 -0.102 0.000 1.073 108 L CA 1.646 56.374 54.840 -0.187 0.000 0.748 108 L CB -0.383 41.549 42.059 -0.211 0.000 0.891 108 L HN 0.254 nan 8.230 nan 0.000 0.431 109 Q N -0.647 119.130 119.800 -0.037 0.000 2.135 109 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 109 Q C 2.317 178.313 176.000 -0.007 0.000 0.981 109 Q CA 1.726 57.516 55.803 -0.021 0.000 0.856 109 Q CB -0.249 28.484 28.738 -0.009 0.000 0.902 109 Q HN 0.575 nan 8.270 nan 0.000 0.425 110 A N 0.212 123.038 122.820 0.011 0.000 1.930 110 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 110 A C 1.927 179.532 177.584 0.035 0.000 1.176 110 A CA 0.826 52.878 52.037 0.026 0.000 0.632 110 A CB -0.019 19.006 19.000 0.040 0.000 0.819 110 A HN 0.161 nan 8.150 nan 0.000 0.445 111 Q N 0.177 120.001 119.800 0.040 0.000 1.962 111 Q HA 0.145 4.485 4.340 -0.000 0.000 0.204 111 Q C 1.549 177.579 176.000 0.051 0.000 0.979 111 Q CA 0.950 56.801 55.803 0.081 0.000 0.847 111 Q CB -1.464 27.387 28.738 0.188 0.000 0.906 111 Q HN 0.458 nan 8.270 nan 0.000 0.458 112 G N 1.983 110.774 108.800 -0.015 0.000 2.631 112 G HA2 0.126 4.086 3.960 -0.000 0.000 0.271 112 G HA3 0.126 4.086 3.960 -0.000 0.000 0.271 112 G C -0.226 174.664 174.900 -0.017 0.000 1.302 112 G CA -0.208 44.886 45.100 -0.011 0.000 1.002 112 G HN 0.502 nan 8.290 nan 0.000 0.519 113 N N -0.349 118.346 118.700 -0.009 0.000 2.483 113 N HA 0.255 4.995 4.740 -0.000 0.000 0.264 113 N C -2.253 173.248 175.510 -0.016 0.000 1.197 113 N CA -1.084 51.963 53.050 -0.005 0.000 0.927 113 N CB 1.153 39.640 38.487 0.000 0.000 1.065 113 N HN 0.052 nan 8.380 nan 0.000 0.461 114 P HA 0.030 nan 4.420 nan 0.000 0.258 114 P C -0.498 176.802 177.300 -0.001 0.000 1.319 114 P CA 0.356 63.452 63.100 -0.007 0.000 0.785 114 P CB -0.008 31.691 31.700 -0.002 0.000 1.252 115 N N -1.107 117.593 118.700 0.000 0.000 2.230 115 N HA 0.100 4.840 4.740 -0.000 0.000 0.202 115 N C 0.334 175.852 175.510 0.013 0.000 1.119 115 N CA -0.008 53.048 53.050 0.009 0.000 0.851 115 N CB 0.110 38.604 38.487 0.011 0.000 0.990 115 N HN 0.285 nan 8.380 nan 0.000 0.497 116 M N 1.874 121.474 119.600 -0.000 0.000 2.143 116 M HA 0.133 4.613 4.480 -0.000 0.000 0.348 116 M C -0.653 175.656 176.300 0.015 0.000 1.375 116 M CA -0.282 55.016 55.300 -0.003 0.000 1.124 116 M CB 0.661 33.234 32.600 -0.044 0.000 1.669 116 M HN -0.287 nan 8.290 nan 0.000 0.469 117 V N 7.411 127.352 119.914 0.045 0.000 2.439 117 V HA 0.133 4.253 4.120 -0.000 0.000 0.271 117 V C 0.234 176.356 176.094 0.046 0.000 1.040 117 V CA 0.226 62.574 62.300 0.080 0.000 1.002 117 V CB 0.340 32.243 31.823 0.133 0.000 1.000 117 V HN 0.871 nan 8.190 nan 0.000 0.477 118 M N 5.044 124.662 119.600 0.029 0.000 2.088 118 M HA 0.626 5.106 4.480 -0.000 0.000 0.346 118 M C 0.003 176.198 176.300 -0.176 0.000 1.111 118 M CA -0.150 55.117 55.300 -0.054 0.000 1.017 118 M CB 1.584 34.158 32.600 -0.043 0.000 1.568 118 M HN 0.689 nan 8.290 nan 0.000 0.445 119 A N 3.794 126.443 122.820 -0.285 0.000 2.317 119 A HA 0.787 5.107 4.320 -0.000 0.000 0.327 119 A C -1.182 176.145 177.584 -0.428 0.000 1.178 119 A CA -0.636 51.025 52.037 -0.627 0.000 0.817 119 A CB 0.869 19.565 19.000 -0.507 0.000 1.189 119 A HN 0.813 nan 8.150 nan 0.000 0.489 120 L N 2.947 123.896 121.223 -0.457 0.000 2.324 120 L HA 0.648 4.988 4.340 -0.000 0.000 0.274 120 L C 0.332 177.079 176.870 -0.206 0.000 1.012 120 L CA 0.040 54.803 54.840 -0.128 0.000 0.859 120 L CB 1.019 43.180 42.059 0.171 0.000 1.224 120 L HN 0.764 nan 8.230 nan 0.000 0.429 121 A N 3.557 126.244 122.820 -0.221 0.000 2.354 121 A HA 0.585 4.905 4.320 -0.000 0.000 0.281 121 A C 0.740 178.158 177.584 -0.276 0.000 1.174 121 A CA 0.165 52.033 52.037 -0.282 0.000 0.828 121 A CB 0.106 18.962 19.000 -0.240 0.000 1.099 121 A HN 0.860 nan 8.150 nan 0.000 0.516 122 G N 2.942 111.532 108.800 -0.351 0.000 3.964 122 G HA2 0.293 4.253 3.960 -0.000 0.000 0.289 122 G HA3 0.293 4.253 3.960 -0.000 0.000 0.289 122 G C 0.125 174.745 174.900 -0.465 0.000 1.176 122 G CA -0.491 44.238 45.100 -0.619 0.000 1.553 122 G HN 0.728 nan 8.290 nan 0.000 0.588 123 N N 1.418 119.885 118.700 -0.389 0.000 2.395 123 N HA 0.028 4.768 4.740 -0.000 0.000 0.246 123 N C 0.475 175.907 175.510 -0.129 0.000 1.246 123 N CA 0.570 53.501 53.050 -0.198 0.000 0.879 123 N CB 0.166 38.579 38.487 -0.123 0.000 1.098 123 N HN 0.481 nan 8.380 nan 0.000 0.444 124 K N 0.002 120.356 120.400 -0.076 0.000 3.548 124 K HA -0.097 4.223 4.320 -0.000 0.000 0.316 124 K C -0.555 176.031 176.600 -0.022 0.000 1.177 124 K CA 0.682 56.948 56.287 -0.034 0.000 0.894 124 K CB -1.992 30.500 32.500 -0.012 0.000 1.392 124 K HN 0.686 nan 8.250 nan 0.000 0.451 125 S N -1.404 114.281 115.700 -0.024 0.000 2.583 125 S HA 0.134 4.604 4.470 -0.000 0.000 0.239 125 S C 0.535 175.134 174.600 -0.003 0.000 0.966 125 S CA 0.133 58.329 58.200 -0.006 0.000 0.973 125 S CB 0.328 63.526 63.200 -0.003 0.000 0.794 125 S HN 0.330 nan 8.310 nan 0.000 0.463 126 D N 1.637 122.035 120.400 -0.003 0.000 2.197 126 D HA 0.159 4.799 4.640 -0.000 0.000 0.212 126 D C 0.273 176.577 176.300 0.006 0.000 0.963 126 D CA 0.388 54.389 54.000 0.001 0.000 0.864 126 D CB -0.075 40.726 40.800 0.001 0.000 1.009 126 D HN 0.351 nan 8.370 nan 0.000 0.479 127 L N 1.860 123.088 121.223 0.007 0.000 2.433 127 L HA 0.168 4.508 4.340 -0.000 0.000 0.284 127 L C 0.501 177.378 176.870 0.011 0.000 1.120 127 L CA -0.126 54.720 54.840 0.010 0.000 0.879 127 L CB 0.590 42.657 42.059 0.013 0.000 1.232 127 L HN 0.062 nan 8.230 nan 0.000 0.454 128 L N 2.670 123.899 121.223 0.010 0.000 2.599 128 L HA 0.036 4.376 4.340 -0.000 0.000 0.230 128 L C 0.967 177.843 176.870 0.010 0.000 1.141 128 L CA 0.232 55.078 54.840 0.010 0.000 0.877 128 L CB -0.225 41.840 42.059 0.010 0.000 1.009 128 L HN 0.632 nan 8.230 nan 0.000 0.447 129 D N -0.180 120.226 120.400 0.010 0.000 2.626 129 D HA 0.148 4.788 4.640 -0.000 0.000 0.274 129 D C 2.057 178.363 176.300 0.011 0.000 1.045 129 D CA 0.773 54.778 54.000 0.010 0.000 0.925 129 D CB 0.437 41.242 40.800 0.009 0.000 1.260 129 D HN 0.124 nan 8.370 nan 0.000 0.490 130 A N 1.021 123.849 122.820 0.013 0.000 2.239 130 A HA -0.036 4.284 4.320 -0.000 0.000 0.209 130 A C 1.335 178.931 177.584 0.020 0.000 1.171 130 A CA 0.066 52.113 52.037 0.016 0.000 0.768 130 A CB -0.455 18.556 19.000 0.018 0.000 0.790 130 A HN 0.039 nan 8.150 nan 0.000 0.478 131 R N 0.011 120.522 120.500 0.018 0.000 2.698 131 R HA 0.101 4.441 4.340 -0.000 0.000 0.266 131 R C 0.674 176.984 176.300 0.016 0.000 1.026 131 R CA 0.504 56.616 56.100 0.021 0.000 1.102 131 R CB 0.425 30.736 30.300 0.018 0.000 0.978 131 R HN 0.189 nan 8.270 nan 0.000 0.436 132 K N 2.343 122.754 120.400 0.019 0.000 2.410 132 K HA 0.129 4.449 4.320 -0.000 0.000 0.204 132 K C -0.042 176.545 176.600 -0.022 0.000 1.268 132 K CA 0.174 56.463 56.287 0.004 0.000 0.896 132 K CB 0.263 32.773 32.500 0.015 0.000 1.401 132 K HN 0.331 nan 8.250 nan 0.000 0.479 133 V N 4.488 124.388 119.914 -0.023 0.000 2.530 133 V HA 0.066 4.186 4.120 -0.000 0.000 0.282 133 V C 0.754 176.806 176.094 -0.069 0.000 1.048 133 V CA -0.138 62.105 62.300 -0.094 0.000 0.997 133 V CB 1.003 32.752 31.823 -0.124 0.000 0.987 133 V HN 0.475 nan 8.190 nan 0.000 0.477 134 T N 2.648 117.141 114.554 -0.101 0.000 2.810 134 T HA 0.548 4.898 4.350 -0.000 0.000 0.277 134 T C 1.357 176.018 174.700 -0.064 0.000 0.973 134 T CA 0.002 62.065 62.100 -0.062 0.000 0.949 134 T CB 1.442 70.275 68.868 -0.057 0.000 1.075 134 T HN 0.687 nan 8.240 nan 0.000 0.537 135 A N -0.084 122.724 122.820 -0.021 0.000 1.865 135 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 135 A C 2.317 179.876 177.584 -0.043 0.000 1.191 135 A CA 1.905 53.946 52.037 0.008 0.000 0.623 135 A CB -1.237 17.784 19.000 0.035 0.000 0.826 135 A HN 1.028 nan 8.150 nan 0.000 0.444 136 E N -0.313 119.859 120.200 -0.047 0.000 2.051 136 E HA -0.278 4.072 4.350 -0.000 0.000 0.192 136 E C 1.716 178.252 176.600 -0.108 0.000 0.991 136 E CA 1.522 57.889 56.400 -0.055 0.000 0.799 136 E CB -0.271 29.408 29.700 -0.035 0.000 0.748 136 E HN 0.522 nan 8.360 nan 0.000 0.449 137 D N 0.116 120.431 120.400 -0.143 0.000 2.205 137 D HA -0.212 4.428 4.640 -0.000 0.000 0.190 137 D C 1.819 177.957 176.300 -0.271 0.000 1.002 137 D CA 2.473 56.349 54.000 -0.206 0.000 0.848 137 D CB -0.384 40.254 40.800 -0.271 0.000 0.975 137 D HN 0.281 nan 8.370 nan 0.000 0.449 138 A N -0.538 122.035 122.820 -0.412 0.000 1.969 138 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 138 A C 2.124 179.407 177.584 -0.501 0.000 1.169 138 A CA 1.846 53.577 52.037 -0.510 0.000 0.635 138 A CB -0.694 17.848 19.000 -0.763 0.000 0.810 138 A HN 0.299 nan 8.150 nan 0.000 0.445 139 Q N -0.040 119.469 119.800 -0.485 0.000 2.046 139 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 139 Q C 2.031 178.006 176.000 -0.041 0.000 0.975 139 Q CA 2.604 58.270 55.803 -0.229 0.000 0.836 139 Q CB -0.981 27.720 28.738 -0.061 0.000 0.896 139 Q HN 0.569 nan 8.270 nan 0.000 0.428 140 T N -0.173 114.369 114.554 -0.021 0.000 2.652 140 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 140 T C 1.431 176.171 174.700 0.066 0.000 1.039 140 T CA 1.563 63.680 62.100 0.028 0.000 1.153 140 T CB -0.771 68.114 68.868 0.029 0.000 0.863 140 T HN 0.442 nan 8.240 nan 0.000 0.428 141 Y N 2.072 122.371 120.300 -0.002 0.000 2.207 141 Y HA -0.089 4.461 4.550 -0.000 0.000 0.287 141 Y C 2.513 178.448 175.900 0.057 0.000 1.156 141 Y CA 0.980 59.111 58.100 0.052 0.000 1.182 141 Y CB -0.681 37.865 38.460 0.145 0.000 0.979 141 Y HN 0.200 nan 8.280 nan 0.000 0.521 142 A N 0.033 122.944 122.820 0.153 0.000 1.851 142 A HA -0.321 3.999 4.320 -0.000 0.000 0.216 142 A C 2.115 179.710 177.584 0.019 0.000 1.195 142 A CA 2.147 54.248 52.037 0.107 0.000 0.622 142 A CB -1.087 18.018 19.000 0.176 0.000 0.831 142 A HN 0.532 nan 8.150 nan 0.000 0.444 143 Q N -0.258 119.566 119.800 0.040 0.000 2.112 143 Q HA -0.202 4.138 4.340 -0.000 0.000 0.206 143 Q C 1.924 177.904 176.000 -0.033 0.000 0.987 143 Q CA 2.247 58.068 55.803 0.029 0.000 0.858 143 Q CB -0.360 28.403 28.738 0.042 0.000 0.905 143 Q HN 0.792 nan 8.270 nan 0.000 0.420 144 E N -0.318 119.831 120.200 -0.086 0.000 2.049 144 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 144 E C 0.713 177.200 176.600 -0.189 0.000 1.007 144 E CA 1.114 57.430 56.400 -0.140 0.000 0.809 144 E CB -0.123 29.462 29.700 -0.193 0.000 0.749 144 E HN 0.333 nan 8.360 nan 0.000 0.450 145 N N -0.042 118.479 118.700 -0.299 0.000 2.455 145 N HA 0.070 4.810 4.740 -0.000 0.000 0.258 145 N C -0.301 175.138 175.510 -0.119 0.000 1.158 145 N CA 0.488 53.383 53.050 -0.258 0.000 0.893 145 N CB 1.106 39.334 38.487 -0.431 0.000 1.173 145 N HN 0.201 nan 8.380 nan 0.000 0.503 146 G N 1.500 110.261 108.800 -0.065 0.000 2.351 146 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.297 146 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.297 146 G C -0.212 174.701 174.900 0.021 0.000 1.054 146 G CA 0.803 45.897 45.100 -0.011 0.000 1.123 146 G HN 0.500 nan 8.290 nan 0.000 0.512 147 L N -2.396 118.857 121.223 0.050 0.000 2.794 147 L HA 0.913 5.253 4.340 -0.000 0.000 0.261 147 L C -0.146 176.823 176.870 0.164 0.000 0.989 147 L CA -1.862 53.033 54.840 0.091 0.000 0.900 147 L CB 0.892 42.959 42.059 0.014 0.000 1.473 147 L HN 0.585 nan 8.230 nan 0.000 0.414 148 F N 0.599 120.595 119.950 0.076 0.000 2.411 148 F HA 0.850 5.377 4.527 -0.000 0.000 0.324 148 F C -0.926 174.987 175.800 0.189 0.000 1.086 148 F CA -0.916 57.150 58.000 0.110 0.000 1.028 148 F CB 1.179 40.216 39.000 0.061 0.000 1.284 148 F HN 0.571 nan 8.300 nan 0.000 0.501 149 F N 2.309 122.306 119.950 0.078 0.000 2.577 149 F HA 0.693 5.220 4.527 -0.000 0.000 0.318 149 F C -1.356 174.504 175.800 0.099 0.000 1.065 149 F CA -1.150 56.835 58.000 -0.025 0.000 0.929 149 F CB 2.015 41.051 39.000 0.060 0.000 1.237 149 F HN 0.535 nan 8.300 nan 0.000 0.468 150 M N 3.726 122.768 119.600 -0.929 0.000 2.326 150 M HA 0.232 4.712 4.480 -0.000 0.000 0.292 150 M C -0.950 174.653 176.300 -1.162 0.000 1.081 150 M CA -0.541 54.318 55.300 -0.735 0.000 0.919 150 M CB 2.519 34.960 32.600 -0.266 0.000 1.634 150 M HN 0.643 nan 8.290 nan 0.000 0.451 151 E N 1.981 121.790 120.200 -0.652 0.000 2.323 151 E HA 0.037 4.387 4.350 -0.000 0.000 0.313 151 E C 0.041 176.498 176.600 -0.239 0.000 1.236 151 E CA -0.130 56.075 56.400 -0.324 0.000 1.333 151 E CB -0.615 29.076 29.700 -0.016 0.000 1.138 151 E HN 0.491 nan 8.360 nan 0.000 0.492 152 T N -1.160 113.201 114.554 -0.323 0.000 2.793 152 T HA 0.057 4.407 4.350 -0.000 0.000 0.289 152 T C 0.381 175.003 174.700 -0.129 0.000 0.956 152 T CA -0.620 61.352 62.100 -0.213 0.000 1.177 152 T CB 1.254 69.977 68.868 -0.242 0.000 0.897 152 T HN 0.011 nan 8.240 nan 0.000 0.533 153 S N 2.000 117.652 115.700 -0.080 0.000 2.457 153 S HA 0.583 5.053 4.470 -0.000 0.000 0.289 153 S C 1.205 175.787 174.600 -0.029 0.000 1.163 153 S CA -0.358 57.815 58.200 -0.044 0.000 1.078 153 S CB 0.464 63.650 63.200 -0.024 0.000 0.987 153 S HN 0.939 nan 8.310 nan 0.000 0.482 154 A N 5.047 127.853 122.820 -0.023 0.000 1.833 154 A HA 0.126 4.446 4.320 -0.000 0.000 0.215 154 A C 1.540 179.127 177.584 0.006 0.000 1.275 154 A CA 0.906 52.938 52.037 -0.008 0.000 0.602 154 A CB -0.581 18.415 19.000 -0.006 0.000 0.929 154 A HN 0.757 nan 8.150 nan 0.000 0.462 155 K N 0.196 120.600 120.400 0.007 0.000 2.668 155 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 155 K C 0.245 176.852 176.600 0.012 0.000 1.016 155 K CA 1.008 57.303 56.287 0.012 0.000 1.131 155 K CB -0.259 32.248 32.500 0.012 0.000 0.891 155 K HN 0.708 nan 8.250 nan 0.000 0.499 156 T N -4.986 109.575 114.554 0.012 0.000 3.130 156 T HA 0.311 4.661 4.350 -0.000 0.000 0.288 156 T C 0.828 175.541 174.700 0.021 0.000 0.936 156 T CA 0.086 62.194 62.100 0.014 0.000 0.897 156 T CB 0.742 69.616 68.868 0.010 0.000 1.178 156 T HN 0.070 nan 8.240 nan 0.000 0.543 157 A N 1.201 124.037 122.820 0.027 0.000 3.420 157 A HA -0.218 4.102 4.320 -0.000 0.000 0.269 157 A C 0.790 178.401 177.584 0.044 0.000 1.122 157 A CA 1.495 53.559 52.037 0.046 0.000 1.023 157 A CB -2.804 16.230 19.000 0.055 0.000 1.099 157 A HN 0.772 nan 8.150 nan 0.000 0.860 158 T N 0.352 114.920 114.554 0.024 0.000 2.940 158 T HA 0.391 4.741 4.350 -0.000 0.000 0.309 158 T C 1.085 175.786 174.700 0.001 0.000 1.056 158 T CA 0.481 62.590 62.100 0.015 0.000 1.137 158 T CB 0.471 69.342 68.868 0.005 0.000 0.976 158 T HN 0.856 nan 8.240 nan 0.000 0.547 159 N N -0.130 118.572 118.700 0.002 0.000 2.895 159 N HA -0.197 4.543 4.740 -0.000 0.000 0.237 159 N C 1.015 176.507 175.510 -0.030 0.000 0.934 159 N CA 1.193 54.229 53.050 -0.023 0.000 0.984 159 N CB -1.744 36.700 38.487 -0.071 0.000 1.089 159 N HN 0.461 nan 8.380 nan 0.000 0.604 160 V N 0.306 120.221 119.914 0.002 0.000 2.379 160 V HA -0.161 3.959 4.120 -0.000 0.000 0.245 160 V C 2.146 178.264 176.094 0.039 0.000 1.044 160 V CA 1.880 64.184 62.300 0.006 0.000 1.036 160 V CB -0.254 31.609 31.823 0.067 0.000 0.664 160 V HN 0.367 nan 8.190 nan 0.000 0.453 161 K N 0.007 120.486 120.400 0.132 0.000 2.032 161 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 161 K C 2.213 178.971 176.600 0.263 0.000 1.048 161 K CA 1.808 58.238 56.287 0.239 0.000 0.927 161 K CB -0.201 32.479 32.500 0.301 0.000 0.712 161 K HN 0.403 nan 8.250 nan 0.000 0.441 162 E N 1.092 121.400 120.200 0.180 0.000 2.077 162 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 162 E C 1.831 178.510 176.600 0.132 0.000 0.989 162 E CA 0.635 57.136 56.400 0.169 0.000 0.800 162 E CB -0.247 29.495 29.700 0.071 0.000 0.746 162 E HN 0.240 nan 8.360 nan 0.000 0.452 163 I N -0.182 120.401 120.570 0.022 0.000 2.087 163 I HA -0.367 3.803 4.170 -0.000 0.000 0.240 163 I C 1.631 177.700 176.117 -0.080 0.000 1.054 163 I CA 1.442 62.711 61.300 -0.052 0.000 1.311 163 I CB -0.038 37.765 38.000 -0.328 0.000 1.024 163 I HN 0.047 nan 8.210 nan 0.000 0.402 164 F N -0.279 119.618 119.950 -0.088 0.000 2.075 164 F HA -0.247 4.280 4.527 -0.000 0.000 0.297 164 F C 2.322 178.223 175.800 0.169 0.000 1.113 164 F CA 1.868 59.865 58.000 -0.005 0.000 1.218 164 F CB -1.280 37.565 39.000 -0.259 0.000 0.984 164 F HN 0.046 nan 8.300 nan 0.000 0.472 165 Y N 0.156 120.621 120.300 0.275 0.000 2.069 165 Y HA -0.367 4.183 4.550 -0.000 0.000 0.278 165 Y C 2.647 178.592 175.900 0.076 0.000 1.175 165 Y CA 1.673 59.866 58.100 0.154 0.000 1.134 165 Y CB -0.404 38.114 38.460 0.096 0.000 0.965 165 Y HN 0.010 nan 8.280 nan 0.000 0.498 166 E N 0.627 120.933 120.200 0.177 0.000 2.051 166 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 166 E C 1.900 178.481 176.600 -0.032 0.000 0.991 166 E CA 1.669 58.035 56.400 -0.057 0.000 0.799 166 E CB -0.557 28.942 29.700 -0.334 0.000 0.748 166 E HN 0.512 nan 8.360 nan 0.000 0.449 167 I N 0.508 121.160 120.570 0.136 0.000 2.248 167 I HA -0.346 3.824 4.170 -0.000 0.000 0.248 167 I C 2.367 178.635 176.117 0.252 0.000 1.107 167 I CA 1.215 62.671 61.300 0.260 0.000 1.373 167 I CB -0.496 37.698 38.000 0.324 0.000 1.055 167 I HN 0.169 nan 8.210 nan 0.000 0.418 168 A N 0.641 123.611 122.820 0.249 0.000 1.908 168 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 168 A C 2.445 180.064 177.584 0.059 0.000 1.181 168 A CA 1.596 53.693 52.037 0.099 0.000 0.627 168 A CB -0.574 18.453 19.000 0.046 0.000 0.818 168 A HN 0.264 nan 8.150 nan 0.000 0.445 169 R N 0.363 120.894 120.500 0.052 0.000 2.083 169 R HA -0.099 4.241 4.340 -0.000 0.000 0.237 169 R C 1.609 177.917 176.300 0.012 0.000 1.137 169 R CA 1.811 57.919 56.100 0.013 0.000 0.951 169 R CB -0.421 29.863 30.300 -0.026 0.000 0.851 169 R HN 0.637 nan 8.270 nan 0.000 0.434 170 R N 0.228 120.742 120.500 0.024 0.000 2.335 170 R HA 0.181 4.521 4.340 -0.000 0.000 0.223 170 R C 0.222 176.554 176.300 0.052 0.000 0.940 170 R CA -0.149 55.970 56.100 0.031 0.000 1.086 170 R CB 0.047 30.370 30.300 0.038 0.000 1.073 170 R HN 0.088 nan 8.270 nan 0.000 0.504 171 L N 3.422 124.678 121.223 0.054 0.000 2.331 171 L HA 0.212 4.552 4.340 -0.000 0.000 0.278 171 L C -1.235 175.656 176.870 0.035 0.000 1.106 171 L CA -1.674 53.200 54.840 0.056 0.000 0.824 171 L CB 0.501 42.596 42.059 0.060 0.000 1.142 171 L HN -0.003 nan 8.230 nan 0.000 0.443 172 P HA 0.000 nan 4.420 nan 0.000 0.216 172 P CA 0.000 63.114 63.100 0.023 0.000 0.800 172 P CB 0.000 31.713 31.700 0.022 0.000 0.726