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 2be7_1_E DATA FIRST_RESID 12 DATA SEQUENCE CNGYVIDHIP SGQGVKILKL FSLTDTKQRV TVGFNLPXXX XXXKDLIKVE DATA SEQUENCE NTEITKSQAN QLALLAPNAT INIIENFKVT DKHSLTLPNE VENVFPCPNS DATA SEQUENCE NCITHGEPVT SSFSIKXXXX NIGLKCKYCE KTFSKDIVTE 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 12 C HA 0.000 nan 4.460 nan 0.000 0.325 12 C C 0.000 174.982 174.990 -0.014 0.000 1.270 12 C CA 0.000 59.007 59.018 -0.018 0.000 1.963 12 C CB 0.000 27.730 27.740 -0.017 0.000 2.134 13 N N 0.251 118.939 118.700 -0.019 0.000 2.235 13 N HA 0.540 5.280 4.740 0.000 0.000 0.293 13 N C -0.051 175.447 175.510 -0.020 0.000 1.083 13 N CA 0.887 53.931 53.050 -0.010 0.000 0.801 13 N CB 2.232 40.716 38.487 -0.005 0.000 1.559 13 N HN 1.063 nan 8.380 nan 0.000 0.472 14 G N 0.859 109.663 108.800 0.008 0.000 2.384 14 G HA2 -0.143 3.817 3.960 0.000 0.000 0.200 14 G HA3 -0.143 3.817 3.960 0.000 0.000 0.200 14 G C -1.738 173.209 174.900 0.078 0.000 1.205 14 G CA -0.410 44.699 45.100 0.015 0.000 1.116 14 G HN 0.647 nan 8.290 nan 0.000 0.547 15 Y N -1.946 118.354 120.300 -0.001 0.000 2.602 15 Y HA 0.855 5.405 4.550 0.000 0.000 0.342 15 Y C -0.324 175.571 175.900 -0.009 0.000 1.029 15 Y CA -1.591 56.509 58.100 -0.001 0.000 1.080 15 Y CB 1.869 40.338 38.460 0.015 0.000 1.284 15 Y HN 0.787 nan 8.280 nan 0.000 0.485 16 V N 3.423 123.455 119.914 0.196 0.000 2.524 16 V HA 0.355 4.475 4.120 0.000 0.000 0.297 16 V C -0.537 175.654 176.094 0.162 0.000 1.035 16 V CA -0.849 61.508 62.300 0.096 0.000 0.867 16 V CB 1.397 33.236 31.823 0.027 0.000 1.004 16 V HN 0.696 nan 8.190 nan 0.000 0.426 17 I N 4.186 124.850 120.570 0.158 0.000 2.325 17 I HA 0.495 4.665 4.170 0.000 0.000 0.291 17 I C -0.263 175.893 176.117 0.066 0.000 1.019 17 I CA 0.247 61.620 61.300 0.122 0.000 1.302 17 I CB 1.043 39.112 38.000 0.115 0.000 1.401 17 I HN 0.546 nan 8.210 nan 0.000 0.485 18 D N 3.313 123.770 120.400 0.096 0.000 2.547 18 D HA 0.400 5.040 4.640 0.000 0.000 0.231 18 D C -0.415 175.996 176.300 0.184 0.000 1.099 18 D CA -0.481 53.561 54.000 0.071 0.000 0.901 18 D CB 0.857 41.713 40.800 0.093 0.000 1.478 18 D HN 0.566 nan 8.370 nan 0.000 0.471 19 H N -0.224 118.849 119.070 0.005 0.000 2.839 19 H HA -0.152 4.404 4.556 0.000 0.000 0.298 19 H C -0.263 175.077 175.328 0.020 0.000 1.224 19 H CA 0.493 56.548 56.048 0.011 0.000 1.144 19 H CB -1.857 27.912 29.762 0.011 0.000 1.372 19 H HN 0.287 nan 8.280 nan 0.000 0.408 20 I N 2.767 123.384 120.570 0.077 0.000 2.452 20 I HA 0.133 4.304 4.170 0.000 0.000 0.287 20 I C -1.603 174.555 176.117 0.069 0.000 1.079 20 I CA -1.752 59.592 61.300 0.073 0.000 1.387 20 I CB 0.652 38.684 38.000 0.055 0.000 1.404 20 I HN -0.036 nan 8.210 nan 0.000 0.522 21 P HA 0.000 nan 4.420 nan 0.000 0.266 21 P C -0.222 177.125 177.300 0.079 0.000 1.195 21 P CA -0.266 62.877 63.100 0.072 0.000 0.768 21 P CB 0.448 32.190 31.700 0.069 0.000 0.838 22 S N 1.321 117.065 115.700 0.073 0.000 2.561 22 S HA 0.215 4.686 4.470 0.000 0.000 0.294 22 S C 1.467 176.123 174.600 0.094 0.000 1.294 22 S CA 0.425 58.679 58.200 0.090 0.000 1.055 22 S CB -0.786 62.457 63.200 0.072 0.000 0.819 22 S HN 1.013 nan 8.310 nan 0.000 0.503 23 G N 1.336 110.207 108.800 0.119 0.000 2.205 23 G HA2 -0.308 3.652 3.960 0.000 0.000 0.261 23 G HA3 -0.308 3.652 3.960 0.000 0.000 0.261 23 G C 0.667 175.630 174.900 0.106 0.000 0.980 23 G CA 0.460 45.616 45.100 0.092 0.000 0.632 23 G HN 0.911 nan 8.290 nan 0.000 0.533 24 Q N -0.448 119.427 119.800 0.125 0.000 2.319 24 Q HA 0.410 4.750 4.340 0.000 0.000 0.209 24 Q C 2.673 178.771 176.000 0.164 0.000 0.884 24 Q CA 1.408 57.292 55.803 0.134 0.000 0.938 24 Q CB 0.524 29.335 28.738 0.122 0.000 1.098 24 Q HN 1.027 nan 8.270 nan 0.000 0.517 25 G N 0.203 109.124 108.800 0.202 0.000 2.434 25 G HA2 -0.217 3.743 3.960 0.000 0.000 0.214 25 G HA3 -0.217 3.743 3.960 0.000 0.000 0.214 25 G C 1.440 176.520 174.900 0.300 0.000 1.202 25 G CA 0.944 46.187 45.100 0.239 0.000 0.788 25 G HN 0.422 nan 8.290 nan 0.000 0.539 26 V N 0.851 120.981 119.914 0.360 0.000 2.546 26 V HA -0.184 3.936 4.120 0.000 0.000 0.254 26 V C 3.040 179.217 176.094 0.138 0.000 1.076 26 V CA 2.834 65.266 62.300 0.221 0.000 1.087 26 V CB -0.418 31.423 31.823 0.029 0.000 0.674 26 V HN 0.316 nan 8.190 nan 0.000 0.470 27 K N -0.786 119.694 120.400 0.133 0.000 2.062 27 K HA -0.046 4.274 4.320 0.000 0.000 0.205 27 K C 2.025 178.708 176.600 0.139 0.000 1.051 27 K CA 1.485 57.834 56.287 0.105 0.000 0.941 27 K CB -0.796 31.774 32.500 0.116 0.000 0.719 27 K HN 0.649 nan 8.250 nan 0.000 0.440 28 I N 0.979 121.677 120.570 0.214 0.000 2.179 28 I HA -0.156 4.014 4.170 0.000 0.000 0.242 28 I C 2.346 178.648 176.117 0.307 0.000 1.088 28 I CA 1.026 62.522 61.300 0.326 0.000 1.357 28 I CB -1.105 37.035 38.000 0.233 0.000 1.051 28 I HN 0.226 nan 8.210 nan 0.000 0.409 29 L N 0.813 122.163 121.223 0.212 0.000 2.012 29 L HA -0.233 4.107 4.340 0.000 0.000 0.210 29 L C 2.880 179.825 176.870 0.124 0.000 1.073 29 L CA 2.902 57.846 54.840 0.173 0.000 0.748 29 L CB -1.959 40.207 42.059 0.179 0.000 0.891 29 L HN 0.489 nan 8.230 nan 0.000 0.431 30 K N -0.655 119.793 120.400 0.079 0.000 1.973 30 K HA -0.133 4.187 4.320 0.000 0.000 0.210 30 K C 1.953 178.517 176.600 -0.060 0.000 1.045 30 K CA 1.620 57.913 56.287 0.009 0.000 0.937 30 K CB -1.194 31.299 32.500 -0.012 0.000 0.721 30 K HN 0.161 nan 8.250 nan 0.000 0.438 31 L N -0.404 120.728 121.223 -0.152 0.000 2.265 31 L HA 0.101 4.441 4.340 0.000 0.000 0.215 31 L C 1.267 177.709 176.870 -0.714 0.000 1.117 31 L CA 1.354 55.906 54.840 -0.481 0.000 0.782 31 L CB -0.934 40.699 42.059 -0.711 0.000 0.914 31 L HN 0.453 nan 8.230 nan 0.000 0.441 32 F N -1.400 118.537 119.950 -0.020 0.000 2.764 32 F HA 0.393 4.920 4.527 0.000 0.000 0.310 32 F C 1.578 177.388 175.800 0.018 0.000 1.124 32 F CA 0.169 58.168 58.000 -0.002 0.000 1.252 32 F CB -0.735 38.273 39.000 0.014 0.000 1.010 32 F HN 0.026 nan 8.300 nan 0.000 0.518 33 S N 1.266 117.029 115.700 0.106 0.000 3.294 33 S HA -0.246 4.224 4.470 0.000 0.000 0.361 33 S C 1.331 175.997 174.600 0.111 0.000 0.935 33 S CA 0.728 58.978 58.200 0.083 0.000 1.263 33 S CB -1.748 61.481 63.200 0.049 0.000 0.891 33 S HN 0.551 nan 8.310 nan 0.000 0.487 34 L N 0.281 121.589 121.223 0.142 0.000 2.275 34 L HA -0.059 4.281 4.340 0.000 0.000 0.215 34 L C 2.648 179.562 176.870 0.073 0.000 1.119 34 L CA 1.691 56.607 54.840 0.128 0.000 0.790 34 L CB -0.336 41.808 42.059 0.142 0.000 0.919 34 L HN 0.864 nan 8.230 nan 0.000 0.443 35 T N -5.578 109.014 114.554 0.064 0.000 3.144 35 T HA -0.022 4.328 4.350 0.000 0.000 0.249 35 T C 0.937 175.658 174.700 0.034 0.000 1.089 35 T CA -0.147 61.977 62.100 0.041 0.000 0.989 35 T CB -0.170 68.725 68.868 0.045 0.000 0.992 35 T HN 0.004 nan 8.240 nan 0.000 0.540 36 D N 2.251 122.676 120.400 0.041 0.000 2.881 36 D HA 0.216 4.856 4.640 0.000 0.000 0.240 36 D C -0.382 175.936 176.300 0.030 0.000 1.249 36 D CA 0.109 54.130 54.000 0.034 0.000 0.839 36 D CB -0.031 40.792 40.800 0.038 0.000 1.042 36 D HN 0.417 nan 8.370 nan 0.000 0.475 37 T N -1.443 113.125 114.554 0.024 0.000 2.864 37 T HA 0.335 4.685 4.350 0.000 0.000 0.299 37 T C 1.334 176.040 174.700 0.010 0.000 1.166 37 T CA -0.486 61.625 62.100 0.018 0.000 1.007 37 T CB 1.775 70.654 68.868 0.019 0.000 1.219 37 T HN -0.068 nan 8.240 nan 0.000 0.506 38 K N 0.054 120.459 120.400 0.008 0.000 2.293 38 K HA -0.095 4.225 4.320 0.000 0.000 0.204 38 K C 1.067 177.667 176.600 -0.001 0.000 1.045 38 K CA 1.545 57.834 56.287 0.004 0.000 0.933 38 K CB -0.811 31.692 32.500 0.004 0.000 0.736 38 K HN 0.540 nan 8.250 nan 0.000 0.463 39 Q N 0.516 120.315 119.800 -0.003 0.000 2.326 39 Q HA 0.076 4.416 4.340 0.000 0.000 0.314 39 Q C -0.276 175.711 176.000 -0.020 0.000 1.091 39 Q CA 0.397 56.192 55.803 -0.013 0.000 0.974 39 Q CB 0.374 29.102 28.738 -0.017 0.000 1.220 39 Q HN 0.526 nan 8.270 nan 0.000 0.398 40 R N 1.104 121.587 120.500 -0.029 0.000 2.491 40 R HA 0.326 4.666 4.340 0.000 0.000 0.283 40 R C -0.881 175.388 176.300 -0.053 0.000 1.072 40 R CA -0.187 55.894 56.100 -0.033 0.000 1.048 40 R CB 0.604 30.885 30.300 -0.032 0.000 0.983 40 R HN 0.312 nan 8.270 nan 0.000 0.450 41 V N 2.327 122.215 119.914 -0.045 0.000 2.577 41 V HA 0.284 4.404 4.120 0.000 0.000 0.303 41 V C -0.099 175.965 176.094 -0.050 0.000 1.042 41 V CA -0.783 61.481 62.300 -0.061 0.000 0.872 41 V CB 2.139 33.937 31.823 -0.043 0.000 0.998 41 V HN 0.732 nan 8.190 nan 0.000 0.423 42 T N 3.903 118.412 114.554 -0.075 0.000 2.855 42 T HA 0.773 5.123 4.350 0.000 0.000 0.281 42 T C -0.779 173.852 174.700 -0.115 0.000 1.007 42 T CA -0.366 61.689 62.100 -0.075 0.000 1.009 42 T CB 1.658 70.480 68.868 -0.075 0.000 0.983 42 T HN 0.481 nan 8.240 nan 0.000 0.455 43 V N 1.921 121.751 119.914 -0.140 0.000 2.711 43 V HA 0.726 4.846 4.120 0.000 0.000 0.304 43 V C 0.226 176.091 176.094 -0.382 0.000 1.097 43 V CA -1.048 61.062 62.300 -0.318 0.000 0.906 43 V CB 2.074 33.645 31.823 -0.419 0.000 1.015 43 V HN 1.008 nan 8.190 nan 0.000 0.427 44 G N 2.880 111.420 108.800 -0.432 0.000 2.372 44 G HA2 0.745 4.705 3.960 0.000 0.000 0.323 44 G HA3 0.745 4.705 3.960 0.000 0.000 0.323 44 G C -1.307 173.307 174.900 -0.477 0.000 1.152 44 G CA -0.349 44.564 45.100 -0.311 0.000 0.906 44 G HN 0.370 nan 8.290 nan 0.000 0.460 45 F N 0.892 120.840 119.950 -0.003 0.000 2.480 45 F HA 0.403 4.931 4.527 0.000 0.000 0.329 45 F C 0.706 176.504 175.800 -0.002 0.000 1.091 45 F CA -0.974 57.027 58.000 0.001 0.000 0.972 45 F CB 1.748 40.751 39.000 0.005 0.000 1.150 45 F HN 0.392 nan 8.300 nan 0.000 0.467 46 N N 1.777 120.581 118.700 0.174 0.000 2.726 46 N HA -0.184 4.556 4.740 0.000 0.000 0.253 46 N C -1.625 173.916 175.510 0.052 0.000 1.059 46 N CA 0.325 53.434 53.050 0.099 0.000 0.701 46 N CB -1.363 37.184 38.487 0.099 0.000 0.899 46 N HN 0.366 nan 8.380 nan 0.000 0.548 47 L N 0.207 121.442 121.223 0.020 0.000 2.309 47 L HA 0.586 4.926 4.340 0.000 0.000 0.282 47 L C -1.387 175.477 176.870 -0.010 0.000 1.036 47 L CA -1.580 53.256 54.840 -0.007 0.000 0.806 47 L CB 0.322 42.357 42.059 -0.039 0.000 1.220 47 L HN -0.030 nan 8.230 nan 0.000 0.429 56 D N 0.516 120.907 120.400 -0.015 0.000 2.340 56 D HA 0.795 5.435 4.640 0.000 0.000 0.240 56 D C -0.958 175.274 176.300 -0.113 0.000 1.001 56 D CA -0.481 53.483 54.000 -0.059 0.000 0.888 56 D CB 1.966 42.775 40.800 0.015 0.000 1.310 56 D HN 0.602 nan 8.370 nan 0.000 0.474 57 L N 1.493 122.598 121.223 -0.196 0.000 2.436 57 L HA 0.590 4.930 4.340 0.000 0.000 0.268 57 L C -1.736 175.020 176.870 -0.190 0.000 0.974 57 L CA -0.348 54.396 54.840 -0.161 0.000 0.826 57 L CB 1.440 43.408 42.059 -0.153 0.000 1.291 57 L HN 0.365 nan 8.230 nan 0.000 0.406 58 I N 3.628 124.131 120.570 -0.112 0.000 2.545 58 I HA 0.553 4.723 4.170 0.000 0.000 0.292 58 I C -0.805 175.255 176.117 -0.095 0.000 1.040 58 I CA -0.770 60.465 61.300 -0.109 0.000 1.068 58 I CB 2.122 40.091 38.000 -0.052 0.000 1.251 58 I HN 0.351 nan 8.210 nan 0.000 0.424 59 K N 4.454 124.774 120.400 -0.134 0.000 2.443 59 K HA 0.724 5.044 4.320 0.000 0.000 0.252 59 K C -0.839 175.627 176.600 -0.223 0.000 0.933 59 K CA -0.836 55.355 56.287 -0.160 0.000 0.792 59 K CB 2.613 35.044 32.500 -0.115 0.000 1.185 59 K HN 0.545 nan 8.250 nan 0.000 0.425 60 V N -1.203 118.494 119.914 -0.361 0.000 2.735 60 V HA 0.641 4.761 4.120 0.000 0.000 0.310 60 V C -0.419 175.512 176.094 -0.272 0.000 1.061 60 V CA -0.802 61.279 62.300 -0.365 0.000 0.913 60 V CB 1.917 33.397 31.823 -0.573 0.000 1.005 60 V HN 0.905 nan 8.190 nan 0.000 0.428 61 E N 2.617 122.721 120.200 -0.160 0.000 2.277 61 E HA 0.434 4.784 4.350 0.000 0.000 0.274 61 E C 0.470 177.031 176.600 -0.065 0.000 1.022 61 E CA 0.140 56.484 56.400 -0.094 0.000 0.853 61 E CB 0.826 30.489 29.700 -0.061 0.000 1.086 61 E HN 0.980 nan 8.360 nan 0.000 0.397 62 N N 0.737 119.416 118.700 -0.034 0.000 2.678 62 N HA -0.205 4.535 4.740 0.000 0.000 0.250 62 N C -1.162 174.358 175.510 0.018 0.000 1.136 62 N CA 1.150 54.197 53.050 -0.005 0.000 0.757 62 N CB -0.786 37.699 38.487 -0.004 0.000 1.135 62 N HN 0.279 nan 8.380 nan 0.000 0.565 63 T N -0.709 113.861 114.554 0.027 0.000 2.829 63 T HA 0.648 4.998 4.350 0.000 0.000 0.280 63 T C 0.475 175.299 174.700 0.207 0.000 0.999 63 T CA -0.138 62.019 62.100 0.096 0.000 0.983 63 T CB 1.800 70.722 68.868 0.091 0.000 0.968 63 T HN 0.270 nan 8.240 nan 0.000 0.446 64 E N 1.712 122.015 120.200 0.173 0.000 2.359 64 E HA 0.824 5.174 4.350 0.000 0.000 0.255 64 E C -0.459 176.208 176.600 0.112 0.000 1.191 64 E CA -0.847 55.644 56.400 0.152 0.000 0.952 64 E CB 0.846 30.592 29.700 0.076 0.000 1.152 64 E HN 0.818 nan 8.360 nan 0.000 0.496 65 I N 0.232 120.791 120.570 -0.018 0.000 2.735 65 I HA 0.266 4.436 4.170 0.000 0.000 0.287 65 I C -0.520 175.500 176.117 -0.161 0.000 1.452 65 I CA -0.374 60.811 61.300 -0.192 0.000 1.061 65 I CB 2.018 39.636 38.000 -0.638 0.000 1.383 65 I HN 0.688 nan 8.210 nan 0.000 0.425 66 T N 4.592 119.044 114.554 -0.169 0.000 2.813 66 T HA 0.243 4.593 4.350 0.000 0.000 0.297 66 T C 1.471 175.951 174.700 -0.366 0.000 1.036 66 T CA 0.152 62.136 62.100 -0.194 0.000 1.044 66 T CB 1.119 69.908 68.868 -0.132 0.000 0.993 66 T HN 0.765 nan 8.240 nan 0.000 0.535 67 K N 1.134 121.268 120.400 -0.444 0.000 2.063 67 K HA -0.121 4.200 4.320 0.000 0.000 0.208 67 K C 2.636 179.068 176.600 -0.280 0.000 1.048 67 K CA 2.099 58.073 56.287 -0.521 0.000 0.928 67 K CB -1.341 30.955 32.500 -0.341 0.000 0.713 67 K HN 0.490 nan 8.250 nan 0.000 0.442 68 S N 0.703 116.292 115.700 -0.185 0.000 2.404 68 S HA -0.240 4.230 4.470 0.000 0.000 0.216 68 S C 2.232 176.754 174.600 -0.130 0.000 1.039 68 S CA 1.531 59.660 58.200 -0.118 0.000 1.062 68 S CB -0.426 62.727 63.200 -0.078 0.000 1.046 68 S HN 0.713 nan 8.310 nan 0.000 0.415 69 Q N 0.550 120.268 119.800 -0.136 0.000 2.165 69 Q HA -0.291 4.049 4.340 0.000 0.000 0.215 69 Q C 2.368 178.241 176.000 -0.212 0.000 1.010 69 Q CA 1.794 57.509 55.803 -0.146 0.000 0.896 69 Q CB -0.483 28.162 28.738 -0.156 0.000 0.956 69 Q HN 0.615 nan 8.270 nan 0.000 0.413 70 A N 1.246 123.915 122.820 -0.253 0.000 1.877 70 A HA -0.227 4.093 4.320 0.000 0.000 0.216 70 A C 1.725 179.196 177.584 -0.188 0.000 1.186 70 A CA 1.628 53.510 52.037 -0.258 0.000 0.620 70 A CB -0.627 18.226 19.000 -0.245 0.000 0.822 70 A HN 0.348 nan 8.150 nan 0.000 0.443 71 N N 0.278 118.898 118.700 -0.134 0.000 2.184 71 N HA -0.201 4.539 4.740 0.000 0.000 0.190 71 N C 1.708 177.202 175.510 -0.025 0.000 1.011 71 N CA 1.459 54.469 53.050 -0.066 0.000 0.867 71 N CB -0.437 38.023 38.487 -0.045 0.000 0.993 71 N HN 0.510 nan 8.380 nan 0.000 0.433 72 Q N 0.719 120.496 119.800 -0.038 0.000 2.096 72 Q HA -0.138 4.202 4.340 0.000 0.000 0.208 72 Q C 2.261 178.290 176.000 0.049 0.000 0.993 72 Q CA 0.987 56.819 55.803 0.049 0.000 0.862 72 Q CB -0.670 28.084 28.738 0.027 0.000 0.915 72 Q HN 0.503 nan 8.270 nan 0.000 0.416 73 L N 0.083 121.200 121.223 -0.176 0.000 2.187 73 L HA -0.176 4.165 4.340 0.000 0.000 0.213 73 L C 2.490 179.388 176.870 0.048 0.000 1.100 73 L CA 0.908 55.679 54.840 -0.115 0.000 0.765 73 L CB -1.006 40.934 42.059 -0.198 0.000 0.904 73 L HN 0.140 nan 8.230 nan 0.000 0.437 74 A N 1.029 123.871 122.820 0.037 0.000 1.940 74 A HA -0.244 4.076 4.320 0.000 0.000 0.221 74 A C 2.267 179.908 177.584 0.094 0.000 1.190 74 A CA 1.865 53.935 52.037 0.055 0.000 0.647 74 A CB -0.815 18.209 19.000 0.040 0.000 0.821 74 A HN 0.425 nan 8.150 nan 0.000 0.457 75 L N -1.404 119.908 121.223 0.148 0.000 2.079 75 L HA -0.196 4.144 4.340 0.000 0.000 0.210 75 L C 2.429 179.409 176.870 0.184 0.000 1.081 75 L CA 1.339 56.279 54.840 0.167 0.000 0.752 75 L CB -0.610 41.617 42.059 0.282 0.000 0.896 75 L HN 0.405 nan 8.230 nan 0.000 0.433 76 L N -0.966 120.397 121.223 0.233 0.000 2.354 76 L HA 0.181 4.521 4.340 0.000 0.000 0.212 76 L C 0.952 177.907 176.870 0.143 0.000 1.091 76 L CA 0.155 55.127 54.840 0.219 0.000 0.828 76 L CB 0.020 42.248 42.059 0.282 0.000 0.973 76 L HN 0.135 nan 8.230 nan 0.000 0.461 77 A N -0.089 122.800 122.820 0.115 0.000 2.984 77 A HA 0.443 4.763 4.320 0.000 0.000 0.320 77 A C -2.177 175.447 177.584 0.065 0.000 1.142 77 A CA -0.696 51.393 52.037 0.087 0.000 0.772 77 A CB 0.178 19.229 19.000 0.085 0.000 1.195 77 A HN -0.117 nan 8.150 nan 0.000 0.459 78 P HA 0.013 nan 4.420 nan 0.000 0.242 78 P C -0.112 177.204 177.300 0.028 0.000 1.197 78 P CA 0.714 63.838 63.100 0.040 0.000 0.765 78 P CB 0.180 31.901 31.700 0.035 0.000 0.936 79 N N -0.244 118.476 118.700 0.033 0.000 2.517 79 N HA 0.223 4.963 4.740 0.000 0.000 0.285 79 N C -0.321 175.201 175.510 0.021 0.000 1.528 79 N CA -0.232 52.826 53.050 0.013 0.000 0.892 79 N CB 1.350 39.843 38.487 0.010 0.000 1.356 79 N HN 0.016 nan 8.380 nan 0.000 0.495 80 A N 0.605 123.450 122.820 0.041 0.000 2.328 80 A HA 0.621 4.941 4.320 0.000 0.000 0.284 80 A C 0.759 178.371 177.584 0.046 0.000 1.160 80 A CA -0.090 51.992 52.037 0.075 0.000 0.818 80 A CB 0.045 19.087 19.000 0.071 0.000 1.087 80 A HN 0.327 nan 8.150 nan 0.000 0.504 81 T N 1.767 116.366 114.554 0.076 0.000 2.723 81 T HA 0.511 4.861 4.350 0.000 0.000 0.297 81 T C -0.043 174.708 174.700 0.086 0.000 0.925 81 T CA -0.242 61.885 62.100 0.045 0.000 1.030 81 T CB -0.348 68.527 68.868 0.012 0.000 0.905 81 T HN 0.604 nan 8.240 nan 0.000 0.502 82 I N 4.091 124.697 120.570 0.060 0.000 2.353 82 I HA 0.417 4.587 4.170 0.000 0.000 0.293 82 I C -0.373 175.752 176.117 0.014 0.000 0.992 82 I CA -1.351 59.993 61.300 0.074 0.000 1.268 82 I CB 0.813 38.875 38.000 0.103 0.000 1.387 82 I HN 0.771 nan 8.210 nan 0.000 0.478 83 N N 3.323 122.050 118.700 0.045 0.000 2.314 83 N HA 0.591 5.331 4.740 0.000 0.000 0.304 83 N C -0.748 174.784 175.510 0.037 0.000 1.073 83 N CA -0.460 52.590 53.050 0.000 0.000 0.822 83 N CB 2.063 40.562 38.487 0.020 0.000 1.280 83 N HN 0.384 nan 8.380 nan 0.000 0.489 84 I N 2.232 122.791 120.570 -0.018 0.000 2.312 84 I HA 0.393 4.563 4.170 0.000 0.000 0.290 84 I C -0.016 176.112 176.117 0.019 0.000 1.008 84 I CA -0.775 60.544 61.300 0.031 0.000 1.226 84 I CB -0.017 37.984 38.000 0.002 0.000 1.371 84 I HN 0.351 nan 8.210 nan 0.000 0.468 85 I N 4.056 124.647 120.570 0.035 0.000 2.307 85 I HA 0.307 4.477 4.170 0.000 0.000 0.289 85 I C 0.404 176.529 176.117 0.014 0.000 1.021 85 I CA -0.112 61.196 61.300 0.014 0.000 1.224 85 I CB 1.516 39.519 38.000 0.005 0.000 1.376 85 I HN 0.591 nan 8.210 nan 0.000 0.470 86 E N 6.320 126.525 120.200 0.008 0.000 2.141 86 E HA 0.343 4.693 4.350 0.000 0.000 0.259 86 E C -0.660 175.941 176.600 0.002 0.000 0.883 86 E CA -0.618 55.787 56.400 0.008 0.000 0.744 86 E CB 0.604 30.309 29.700 0.009 0.000 1.150 86 E HN 0.631 nan 8.360 nan 0.000 0.420 87 N N 1.871 120.571 118.700 0.001 0.000 2.663 87 N HA -0.201 4.539 4.740 0.000 0.000 0.263 87 N C 0.193 175.700 175.510 -0.004 0.000 1.109 87 N CA 0.989 54.038 53.050 -0.002 0.000 0.701 87 N CB -1.848 36.638 38.487 -0.001 0.000 0.879 87 N HN 0.593 nan 8.380 nan 0.000 0.550 88 F N -3.426 116.521 119.950 -0.006 0.000 3.099 88 F HA -0.328 4.199 4.527 0.000 0.000 0.276 88 F C 1.064 176.860 175.800 -0.007 0.000 0.914 88 F CA 1.903 59.898 58.000 -0.008 0.000 0.948 88 F CB -1.753 37.242 39.000 -0.009 0.000 0.983 88 F HN 0.815 nan 8.300 nan 0.000 0.638 89 K N -0.780 119.617 120.400 -0.005 0.000 2.513 89 K HA 0.723 5.043 4.320 0.000 0.000 0.251 89 K C -0.420 176.176 176.600 -0.006 0.000 0.939 89 K CA 0.021 56.304 56.287 -0.005 0.000 0.793 89 K CB 1.486 33.983 32.500 -0.005 0.000 1.241 89 K HN 0.574 nan 8.250 nan 0.000 0.431 90 V N 2.894 122.803 119.914 -0.008 0.000 2.540 90 V HA 0.153 4.273 4.120 0.000 0.000 0.297 90 V C 1.571 177.654 176.094 -0.020 0.000 1.024 90 V CA 1.236 63.527 62.300 -0.014 0.000 1.105 90 V CB 0.940 32.753 31.823 -0.017 0.000 0.938 90 V HN 1.097 nan 8.190 nan 0.000 0.482 91 T N -0.622 113.917 114.554 -0.025 0.000 3.091 91 T HA 0.329 4.679 4.350 0.000 0.000 0.277 91 T C -0.082 174.587 174.700 -0.052 0.000 0.996 91 T CA -0.100 61.984 62.100 -0.027 0.000 0.897 91 T CB 0.116 68.977 68.868 -0.012 0.000 1.109 91 T HN 0.643 nan 8.240 nan 0.000 0.534 92 D N 0.064 120.411 120.400 -0.089 0.000 2.798 92 D HA 0.314 4.954 4.640 0.000 0.000 0.265 92 D C -1.894 174.274 176.300 -0.220 0.000 1.223 92 D CA -0.595 53.308 54.000 -0.160 0.000 0.743 92 D CB 1.378 42.046 40.800 -0.220 0.000 1.276 92 D HN 0.079 nan 8.370 nan 0.000 0.421 93 K N 1.844 122.086 120.400 -0.262 0.000 2.764 93 K HA 0.276 4.596 4.320 0.000 0.000 0.239 93 K C -1.190 175.286 176.600 -0.207 0.000 1.048 93 K CA -0.552 55.601 56.287 -0.224 0.000 1.057 93 K CB 0.894 33.333 32.500 -0.101 0.000 1.251 93 K HN 0.407 nan 8.250 nan 0.000 0.524 94 H N -0.007 119.049 119.070 -0.024 0.000 2.683 94 H HA 0.188 4.744 4.556 0.000 0.000 0.339 94 H C -0.133 175.175 175.328 -0.033 0.000 1.081 94 H CA -0.044 55.984 56.048 -0.034 0.000 1.432 94 H CB 0.989 30.721 29.762 -0.050 0.000 1.462 94 H HN 0.191 nan 8.280 nan 0.000 0.557 95 S N 3.395 119.143 115.700 0.081 0.000 2.433 95 S HA 0.223 4.693 4.470 0.000 0.000 0.310 95 S C 0.062 174.678 174.600 0.027 0.000 1.097 95 S CA -0.905 57.313 58.200 0.029 0.000 1.103 95 S CB 0.498 63.697 63.200 -0.003 0.000 0.992 95 S HN 0.400 nan 8.310 nan 0.000 0.469 96 L N 3.927 125.159 121.223 0.015 0.000 2.562 96 L HA 0.118 4.458 4.340 0.000 0.000 0.271 96 L C 0.669 177.539 176.870 0.000 0.000 1.167 96 L CA 0.025 54.865 54.840 0.001 0.000 0.917 96 L CB -0.687 41.371 42.059 -0.002 0.000 1.187 96 L HN 0.531 nan 8.230 nan 0.000 0.482 97 T N 3.278 117.828 114.554 -0.007 0.000 2.922 97 T HA 0.332 4.682 4.350 0.000 0.000 0.285 97 T C 0.082 174.784 174.700 0.004 0.000 1.005 97 T CA -0.796 61.303 62.100 -0.002 0.000 1.061 97 T CB 1.727 70.591 68.868 -0.006 0.000 1.007 97 T HN 0.174 nan 8.240 nan 0.000 0.502 98 L N 4.908 126.138 121.223 0.011 0.000 2.462 98 L HA 0.288 4.628 4.340 0.000 0.000 0.272 98 L C -1.585 175.299 176.870 0.022 0.000 1.166 98 L CA -1.460 53.392 54.840 0.021 0.000 0.880 98 L CB -0.220 41.852 42.059 0.021 0.000 1.142 98 L HN 0.494 nan 8.230 nan 0.000 0.473 99 P HA 0.235 nan 4.420 nan 0.000 0.282 99 P C -0.112 177.213 177.300 0.041 0.000 1.287 99 P CA -0.513 62.606 63.100 0.032 0.000 0.792 99 P CB 0.663 32.390 31.700 0.046 0.000 1.163 100 N N -0.598 118.124 118.700 0.036 0.000 2.080 100 N HA -0.113 4.627 4.740 0.000 0.000 0.189 100 N C 0.229 175.775 175.510 0.061 0.000 1.036 100 N CA 0.838 53.910 53.050 0.038 0.000 0.846 100 N CB -0.101 38.401 38.487 0.024 0.000 1.015 100 N HN 0.436 nan 8.380 nan 0.000 0.423 101 E N -1.236 119.009 120.200 0.075 0.000 2.456 101 E HA 0.557 4.907 4.350 0.000 0.000 0.276 101 E C -1.760 174.931 176.600 0.150 0.000 0.981 101 E CA -0.979 55.488 56.400 0.111 0.000 0.814 101 E CB 3.166 32.914 29.700 0.081 0.000 1.382 101 E HN -0.143 nan 8.360 nan 0.000 0.459 102 V N 1.485 121.529 119.914 0.217 0.000 2.385 102 V HA 0.475 4.595 4.120 0.000 0.000 0.277 102 V C -0.343 175.909 176.094 0.263 0.000 1.012 102 V CA -0.482 61.983 62.300 0.275 0.000 0.832 102 V CB 0.832 32.888 31.823 0.388 0.000 1.028 102 V HN 0.744 nan 8.190 nan 0.000 0.436 103 E N 3.455 123.757 120.200 0.171 0.000 2.283 103 E HA 0.414 4.764 4.350 0.000 0.000 0.271 103 E C 0.879 177.528 176.600 0.083 0.000 1.031 103 E CA -0.293 56.174 56.400 0.113 0.000 0.868 103 E CB 0.612 30.357 29.700 0.074 0.000 1.094 103 E HN 1.082 nan 8.360 nan 0.000 0.401 104 N N 1.078 119.808 118.700 0.049 0.000 2.790 104 N HA -0.220 4.521 4.740 0.000 0.000 0.272 104 N C 0.258 175.711 175.510 -0.094 0.000 0.957 104 N CA 1.394 54.443 53.050 -0.000 0.000 0.859 104 N CB -1.495 36.984 38.487 -0.014 0.000 0.922 104 N HN 0.351 nan 8.380 nan 0.000 0.576 105 V N -0.957 118.894 119.914 -0.106 0.000 2.735 105 V HA 0.322 4.442 4.120 0.000 0.000 0.234 105 V C 0.798 176.603 176.094 -0.482 0.000 1.121 105 V CA 0.801 62.835 62.300 -0.445 0.000 1.160 105 V CB -0.277 31.204 31.823 -0.571 0.000 0.908 105 V HN 0.221 nan 8.190 nan 0.000 0.495 106 F N 1.805 121.813 119.950 0.098 0.000 2.425 106 F HA 0.585 5.113 4.527 0.000 0.000 0.331 106 F C -2.160 173.781 175.800 0.235 0.000 1.085 106 F CA -2.635 55.418 58.000 0.088 0.000 1.028 106 F CB 0.667 39.636 39.000 -0.051 0.000 1.177 106 F HN 0.031 nan 8.300 nan 0.000 0.487 107 P HA 0.064 nan 4.420 nan 0.000 0.276 107 P C -0.801 176.750 177.300 0.419 0.000 1.244 107 P CA -0.523 62.774 63.100 0.329 0.000 0.801 107 P CB 1.240 33.077 31.700 0.229 0.000 1.006 108 C N 3.903 123.461 119.300 0.430 0.000 2.566 108 C HA 0.204 4.664 4.460 0.000 0.000 0.393 108 C C -0.935 174.139 174.990 0.139 0.000 1.309 108 C CA -1.509 57.723 59.018 0.356 0.000 1.801 108 C CB -0.871 26.955 27.740 0.143 0.000 2.493 108 C HN 0.440 nan 8.230 nan 0.000 0.575 109 P HA -0.101 nan 4.420 nan 0.000 0.221 109 P C 0.182 177.400 177.300 -0.137 0.000 1.145 109 P CA 0.957 63.819 63.100 -0.398 0.000 0.795 109 P CB -0.254 30.881 31.700 -0.941 0.000 0.775 110 N N 0.302 119.024 118.700 0.036 0.000 2.427 110 N HA -0.028 4.712 4.740 0.000 0.000 0.269 110 N C 0.942 176.614 175.510 0.270 0.000 1.235 110 N CA 0.419 53.639 53.050 0.283 0.000 0.934 110 N CB 0.197 38.930 38.487 0.410 0.000 1.121 110 N HN -0.035 nan 8.380 nan 0.000 0.480 111 S N 2.702 118.504 115.700 0.170 0.000 2.453 111 S HA -0.117 4.353 4.470 0.000 0.000 0.231 111 S C 1.367 176.067 174.600 0.166 0.000 1.005 111 S CA 0.529 58.795 58.200 0.110 0.000 0.949 111 S CB -0.147 63.067 63.200 0.023 0.000 0.774 111 S HN 0.657 nan 8.310 nan 0.000 0.510 112 N N 0.852 119.646 118.700 0.156 0.000 2.412 112 N HA 0.070 4.810 4.740 0.000 0.000 0.184 112 N C 0.277 175.860 175.510 0.122 0.000 1.101 112 N CA -0.156 52.967 53.050 0.122 0.000 0.881 112 N CB -0.229 38.312 38.487 0.090 0.000 0.969 112 N HN 0.524 nan 8.380 nan 0.000 0.459 113 C N 0.415 119.803 119.300 0.147 0.000 2.642 113 C HA 0.072 4.532 4.460 0.000 0.000 0.420 113 C C 2.221 177.175 174.990 -0.060 0.000 1.349 113 C CA -0.692 58.346 59.018 0.034 0.000 1.821 113 C CB -1.186 26.539 27.740 -0.024 0.000 2.637 113 C HN 0.494 nan 8.230 nan 0.000 0.605 114 I N 4.836 125.358 120.570 -0.080 0.000 2.657 114 I HA -0.092 4.078 4.170 0.000 0.000 0.261 114 I C 2.331 178.299 176.117 -0.248 0.000 1.212 114 I CA 1.750 62.978 61.300 -0.120 0.000 1.453 114 I CB -0.314 37.628 38.000 -0.096 0.000 1.092 114 I HN 0.936 nan 8.210 nan 0.000 0.452 115 T N -0.734 113.573 114.554 -0.412 0.000 2.929 115 T HA -0.162 4.188 4.350 0.000 0.000 0.271 115 T C 1.546 176.029 174.700 -0.362 0.000 1.085 115 T CA 1.561 63.341 62.100 -0.533 0.000 1.125 115 T CB -0.354 68.158 68.868 -0.593 0.000 0.874 115 T HN 0.568 nan 8.240 nan 0.000 0.494 116 H N -0.502 118.509 119.070 -0.099 0.000 2.260 116 H HA 0.162 4.718 4.556 0.000 0.000 0.304 116 H C 2.336 177.630 175.328 -0.058 0.000 1.059 116 H CA 1.029 57.040 56.048 -0.061 0.000 1.305 116 H CB -0.208 29.534 29.762 -0.034 0.000 1.388 116 H HN 0.326 nan 8.280 nan 0.000 0.496 117 G N 0.447 109.290 108.800 0.072 0.000 3.210 117 G HA2 -0.015 3.945 3.960 0.000 0.000 0.220 117 G HA3 -0.015 3.945 3.960 0.000 0.000 0.220 117 G C -0.043 174.847 174.900 -0.017 0.000 1.200 117 G CA 0.023 45.135 45.100 0.021 0.000 0.834 117 G HN 0.221 nan 8.290 nan 0.000 0.524 118 E N 0.610 120.779 120.200 -0.051 0.000 2.221 118 E HA 0.253 4.603 4.350 0.000 0.000 0.268 118 E C -2.278 174.273 176.600 -0.082 0.000 0.933 118 E CA -2.014 54.340 56.400 -0.078 0.000 0.809 118 E CB 2.128 31.752 29.700 -0.127 0.000 1.190 118 E HN -0.065 nan 8.360 nan 0.000 0.406 119 P HA 0.052 nan 4.420 nan 0.000 0.226 119 P C -0.223 177.042 177.300 -0.059 0.000 1.783 119 P CA 0.071 63.142 63.100 -0.049 0.000 0.980 119 P CB -0.359 31.324 31.700 -0.029 0.000 1.967 120 V N -2.628 117.225 119.914 -0.101 0.000 3.074 120 V HA 0.636 4.756 4.120 0.000 0.000 0.314 120 V C -0.027 176.024 176.094 -0.071 0.000 1.117 120 V CA -0.805 61.438 62.300 -0.096 0.000 1.014 120 V CB 1.683 33.364 31.823 -0.236 0.000 1.057 120 V HN -0.042 nan 8.190 nan 0.000 0.438 121 T N 2.712 117.267 114.554 0.002 0.000 2.806 121 T HA 0.455 4.805 4.350 0.000 0.000 0.290 121 T C 0.436 175.158 174.700 0.035 0.000 0.966 121 T CA 0.327 62.437 62.100 0.016 0.000 1.060 121 T CB 0.739 69.628 68.868 0.035 0.000 0.927 121 T HN 1.363 nan 8.240 nan 0.000 0.485 122 S N 3.218 118.913 115.700 -0.008 0.000 2.573 122 S HA 0.428 4.898 4.470 0.000 0.000 0.277 122 S C 0.065 174.622 174.600 -0.073 0.000 1.346 122 S CA -0.606 57.560 58.200 -0.058 0.000 1.034 122 S CB 0.856 64.069 63.200 0.022 0.000 0.879 122 S HN 0.668 nan 8.310 nan 0.000 0.528 123 S N 1.651 117.159 115.700 -0.321 0.000 2.605 123 S HA 0.605 5.075 4.470 0.000 0.000 0.279 123 S C -1.827 172.478 174.600 -0.492 0.000 1.166 123 S CA -0.863 57.201 58.200 -0.227 0.000 0.975 123 S CB 0.016 63.151 63.200 -0.107 0.000 1.111 123 S HN 0.619 nan 8.310 nan 0.000 0.465 124 F N 2.943 122.957 119.950 0.107 0.000 2.529 124 F HA 0.583 5.110 4.527 0.000 0.000 0.320 124 F C 0.645 176.490 175.800 0.075 0.000 1.118 124 F CA -0.671 57.390 58.000 0.102 0.000 0.915 124 F CB 2.287 41.363 39.000 0.127 0.000 1.161 124 F HN 0.567 nan 8.300 nan 0.000 0.445 125 S N 2.732 118.555 115.700 0.205 0.000 2.616 125 S HA 0.776 5.246 4.470 0.000 0.000 0.277 125 S C -0.699 173.983 174.600 0.137 0.000 1.234 125 S CA -0.601 57.678 58.200 0.131 0.000 1.028 125 S CB 1.175 64.416 63.200 0.068 0.000 0.988 125 S HN 0.555 nan 8.310 nan 0.000 0.522 126 I N 2.118 122.746 120.570 0.097 0.000 2.359 126 I HA 0.496 4.666 4.170 0.000 0.000 0.284 126 I C 0.669 176.816 176.117 0.049 0.000 1.018 126 I CA -0.315 61.032 61.300 0.078 0.000 1.173 126 I CB 1.042 39.087 38.000 0.074 0.000 1.326 126 I HN 0.940 nan 8.210 nan 0.000 0.462 133 I N 0.887 121.455 120.570 -0.005 0.000 2.389 133 I HA 0.933 5.103 4.170 0.000 0.000 0.288 133 I C 0.888 177.003 176.117 -0.003 0.000 0.999 133 I CA -0.992 60.306 61.300 -0.003 0.000 1.129 133 I CB 1.163 39.159 38.000 -0.007 0.000 1.288 133 I HN 1.213 nan 8.210 nan 0.000 0.444 134 G N 5.759 114.564 108.800 0.008 0.000 2.574 134 G HA2 0.658 4.618 3.960 0.000 0.000 0.306 134 G HA3 0.658 4.618 3.960 0.000 0.000 0.306 134 G C -0.694 174.234 174.900 0.047 0.000 1.334 134 G CA -0.513 44.599 45.100 0.021 0.000 0.954 134 G HN 0.675 nan 8.290 nan 0.000 0.500 135 L N 2.213 123.470 121.223 0.056 0.000 2.278 135 L HA 0.420 4.760 4.340 0.000 0.000 0.287 135 L C 0.502 177.534 176.870 0.270 0.000 1.072 135 L CA -0.535 54.376 54.840 0.118 0.000 0.819 135 L CB 1.119 43.122 42.059 -0.093 0.000 1.176 135 L HN 0.418 nan 8.230 nan 0.000 0.435 136 K N 3.311 123.880 120.400 0.282 0.000 2.206 136 K HA 0.281 4.601 4.320 0.000 0.000 0.264 136 K C -0.785 176.007 176.600 0.319 0.000 0.967 136 K CA -0.613 55.826 56.287 0.255 0.000 0.844 136 K CB 1.680 34.248 32.500 0.113 0.000 1.099 136 K HN 0.652 nan 8.250 nan 0.000 0.441 137 C N 6.104 125.601 119.300 0.327 0.000 2.624 137 C HA 0.087 4.547 4.460 0.000 0.000 0.397 137 C C 1.842 176.827 174.990 -0.008 0.000 1.331 137 C CA -0.183 58.918 59.018 0.139 0.000 1.716 137 C CB -0.675 27.207 27.740 0.236 0.000 2.452 137 C HN 1.148 nan 8.230 nan 0.000 0.586 138 K N 3.872 124.188 120.400 -0.140 0.000 2.089 138 K HA -0.206 4.114 4.320 0.000 0.000 0.210 138 K C 0.814 177.226 176.600 -0.315 0.000 1.048 138 K CA 2.261 58.400 56.287 -0.247 0.000 0.926 138 K CB -0.193 32.078 32.500 -0.383 0.000 0.714 138 K HN 0.875 nan 8.250 nan 0.000 0.448 139 Y N 0.523 120.761 120.300 -0.102 0.000 2.228 139 Y HA -0.180 4.370 4.550 0.000 0.000 0.267 139 Y C 2.834 178.714 175.900 -0.033 0.000 1.072 139 Y CA 1.346 59.401 58.100 -0.075 0.000 1.068 139 Y CB -0.868 37.527 38.460 -0.109 0.000 1.015 139 Y HN 0.378 nan 8.280 nan 0.000 0.474 140 C N -0.129 119.271 119.300 0.168 0.000 2.472 140 C HA 0.104 4.564 4.460 0.000 0.000 0.278 140 C C 1.038 176.078 174.990 0.084 0.000 1.447 140 C CA 0.304 59.392 59.018 0.118 0.000 1.773 140 C CB -1.455 26.367 27.740 0.137 0.000 1.793 140 C HN 0.738 nan 8.230 nan 0.000 0.544 141 E N -0.645 119.599 120.200 0.073 0.000 3.496 141 E HA -0.161 4.189 4.350 0.000 0.000 0.300 141 E C -0.567 176.046 176.600 0.022 0.000 0.877 141 E CA 0.741 57.163 56.400 0.037 0.000 1.050 141 E CB -0.718 28.989 29.700 0.011 0.000 1.532 141 E HN 0.695 nan 8.360 nan 0.000 0.447 142 K N 0.892 121.317 120.400 0.041 0.000 2.174 142 K HA 0.319 4.639 4.320 0.000 0.000 0.275 142 K C 0.136 176.629 176.600 -0.178 0.000 1.015 142 K CA -0.055 56.161 56.287 -0.117 0.000 0.933 142 K CB 1.289 33.680 32.500 -0.182 0.000 1.025 142 K HN -0.102 nan 8.250 nan 0.000 0.463 143 T N 3.002 117.352 114.554 -0.341 0.000 2.829 143 T HA 0.611 4.961 4.350 0.000 0.000 0.282 143 T C -0.462 173.933 174.700 -0.508 0.000 0.990 143 T CA -0.408 61.558 62.100 -0.222 0.000 1.028 143 T CB 0.190 68.999 68.868 -0.098 0.000 0.951 143 T HN 0.229 nan 8.240 nan 0.000 0.460 144 F N 0.330 120.292 119.950 0.019 0.000 2.577 144 F HA 0.495 5.022 4.527 0.000 0.000 0.318 144 F C 0.747 176.509 175.800 -0.064 0.000 1.065 144 F CA -1.180 56.805 58.000 -0.026 0.000 0.929 144 F CB 1.454 40.425 39.000 -0.047 0.000 1.237 144 F HN 0.358 nan 8.300 nan 0.000 0.468 145 S N 1.022 116.795 115.700 0.121 0.000 2.560 145 S HA 0.264 4.734 4.470 0.000 0.000 0.284 145 S C 1.451 176.033 174.600 -0.030 0.000 1.327 145 S CA 0.103 58.321 58.200 0.030 0.000 1.055 145 S CB 1.150 64.359 63.200 0.016 0.000 0.868 145 S HN 0.829 nan 8.310 nan 0.000 0.506 146 K N 2.938 123.295 120.400 -0.071 0.000 2.097 146 K HA -0.272 4.048 4.320 0.000 0.000 0.214 146 K C 1.404 177.888 176.600 -0.194 0.000 1.052 146 K CA 2.622 58.818 56.287 -0.153 0.000 0.932 146 K CB -1.503 30.933 32.500 -0.108 0.000 0.716 146 K HN 0.733 nan 8.250 nan 0.000 0.455 147 D N 0.044 120.374 120.400 -0.115 0.000 2.144 147 D HA -0.075 4.565 4.640 0.000 0.000 0.199 147 D C 1.835 178.064 176.300 -0.118 0.000 0.984 147 D CA 1.159 55.096 54.000 -0.105 0.000 0.834 147 D CB -0.007 40.761 40.800 -0.054 0.000 0.955 147 D HN 0.446 nan 8.370 nan 0.000 0.465 148 I N 0.297 120.810 120.570 -0.096 0.000 2.252 148 I HA -0.162 4.008 4.170 0.000 0.000 0.245 148 I C 2.315 178.313 176.117 -0.198 0.000 1.102 148 I CA 0.773 62.019 61.300 -0.090 0.000 1.385 148 I CB -1.064 36.939 38.000 0.005 0.000 1.064 148 I HN -0.028 nan 8.210 nan 0.000 0.414 149 V N 0.537 120.267 119.914 -0.307 0.000 2.379 149 V HA -0.185 3.935 4.120 0.000 0.000 0.245 149 V C 2.565 178.333 176.094 -0.544 0.000 1.044 149 V CA 1.894 63.902 62.300 -0.487 0.000 1.036 149 V CB -1.095 30.300 31.823 -0.714 0.000 0.664 149 V HN 0.387 nan 8.190 nan 0.000 0.453 150 T N -0.176 114.044 114.554 -0.555 0.000 2.622 150 T HA -0.152 4.198 4.350 0.000 0.000 0.266 150 T C 0.898 175.507 174.700 -0.152 0.000 1.047 150 T CA 1.341 63.147 62.100 -0.490 0.000 1.159 150 T CB -0.118 68.573 68.868 -0.294 0.000 0.863 150 T HN 0.594 nan 8.240 nan 0.000 0.422 151 E N 0.000 120.134 120.200 -0.109 0.000 2.725 151 E HA 0.000 4.350 4.350 0.000 0.000 0.291 151 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 151 E CB 0.000 29.679 29.700 -0.034 0.000 0.812 151 E HN 0.000 nan 8.360 nan 0.000 0.440