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_D DATA FIRST_RESID 12 DATA SEQUENCE CNGYVIDHIP SGQGVKILKL FSLTDTKQRV TVGFNLXXXX XXXKDLIKVE DATA SEQUENCE NTEITKSQAN QLALLAPNAT INIIENFKVT DKHSLTLPNE VENVFPCPNS DATA SEQUENCE NCITHGEPVT SSFSIKKTKG 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 0.000 174.975 174.990 -0.025 0.000 1.270 12 C CA 0.000 59.004 59.018 -0.023 0.000 1.963 12 C CB 0.000 27.731 27.740 -0.015 0.000 2.134 13 N N 1.534 120.226 118.700 -0.014 0.000 2.467 13 N HA 0.092 4.832 4.740 -0.000 0.000 0.294 13 N C -0.062 175.439 175.510 -0.015 0.000 1.361 13 N CA 2.400 55.445 53.050 -0.007 0.000 0.665 13 N CB -0.911 37.573 38.487 -0.006 0.000 0.939 13 N HN 1.939 nan 8.380 nan 0.000 0.520 14 G N 0.451 109.252 108.800 0.001 0.000 2.591 14 G HA2 0.345 4.304 3.960 -0.000 0.000 0.104 14 G HA3 0.345 4.304 3.960 -0.000 0.000 0.104 14 G C -1.719 173.231 174.900 0.083 0.000 1.097 14 G CA -0.040 45.063 45.100 0.004 0.000 1.076 14 G HN 0.748 nan 8.290 nan 0.000 0.485 15 Y N -1.106 119.184 120.300 -0.016 0.000 2.562 15 Y HA 0.849 5.399 4.550 -0.000 0.000 0.345 15 Y C -1.003 174.879 175.900 -0.030 0.000 1.045 15 Y CA -1.625 56.462 58.100 -0.020 0.000 1.028 15 Y CB 1.754 40.202 38.460 -0.020 0.000 1.297 15 Y HN 0.607 nan 8.280 nan 0.000 0.463 16 V N 4.199 124.211 119.914 0.162 0.000 2.604 16 V HA 0.477 4.597 4.120 -0.000 0.000 0.305 16 V C -0.460 175.719 176.094 0.141 0.000 1.043 16 V CA -0.905 61.428 62.300 0.055 0.000 0.888 16 V CB 1.859 33.682 31.823 -0.000 0.000 0.995 16 V HN 0.738 nan 8.190 nan 0.000 0.429 17 I N 3.806 124.426 120.570 0.084 0.000 2.359 17 I HA 0.446 4.615 4.170 -0.000 0.000 0.284 17 I C -0.349 175.765 176.117 -0.006 0.000 1.018 17 I CA -0.144 61.194 61.300 0.063 0.000 1.173 17 I CB 1.158 39.197 38.000 0.065 0.000 1.326 17 I HN 0.546 nan 8.210 nan 0.000 0.462 18 D N 4.176 124.580 120.400 0.006 0.000 2.384 18 D HA 0.306 4.946 4.640 -0.000 0.000 0.250 18 D C 0.098 176.409 176.300 0.017 0.000 1.029 18 D CA -0.407 53.556 54.000 -0.062 0.000 0.990 18 D CB 1.082 41.831 40.800 -0.085 0.000 1.175 18 D HN 0.661 nan 8.370 nan 0.000 0.532 19 H N -0.716 118.342 119.070 -0.019 0.000 2.899 19 H HA -0.167 4.389 4.556 -0.000 0.000 0.282 19 H C -0.181 175.142 175.328 -0.008 0.000 1.198 19 H CA 0.401 56.442 56.048 -0.012 0.000 1.140 19 H CB -1.709 28.049 29.762 -0.008 0.000 1.317 19 H HN 0.286 nan 8.280 nan 0.000 0.375 20 I N 2.382 122.977 120.570 0.041 0.000 2.529 20 I HA 0.175 4.345 4.170 -0.000 0.000 0.284 20 I C -1.713 174.430 176.117 0.043 0.000 1.082 20 I CA -1.788 59.533 61.300 0.034 0.000 1.406 20 I CB 0.651 38.652 38.000 0.002 0.000 1.405 20 I HN -0.074 nan 8.210 nan 0.000 0.548 21 P HA 0.156 nan 4.420 nan 0.000 0.279 21 P C -0.438 176.903 177.300 0.069 0.000 1.239 21 P CA -0.431 62.704 63.100 0.058 0.000 0.789 21 P CB 0.806 32.539 31.700 0.055 0.000 0.933 22 S N 1.544 117.285 115.700 0.069 0.000 2.670 22 S HA 0.345 4.814 4.470 -0.000 0.000 0.308 22 S C 1.373 176.027 174.600 0.090 0.000 1.232 22 S CA 0.870 59.126 58.200 0.093 0.000 1.126 22 S CB -1.235 62.011 63.200 0.076 0.000 0.897 22 S HN 0.798 nan 8.310 nan 0.000 0.508 23 G N 1.266 110.137 108.800 0.119 0.000 2.697 23 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.200 23 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.200 23 G C 1.134 176.097 174.900 0.103 0.000 1.106 23 G CA 0.617 45.770 45.100 0.088 0.000 0.748 23 G HN 0.779 nan 8.290 nan 0.000 0.503 24 Q N 0.755 120.619 119.800 0.106 0.000 2.311 24 Q HA 0.251 4.591 4.340 -0.000 0.000 0.203 24 Q C 2.833 178.912 176.000 0.130 0.000 0.954 24 Q CA 1.952 57.821 55.803 0.111 0.000 0.885 24 Q CB -0.216 28.580 28.738 0.097 0.000 0.963 24 Q HN 1.118 nan 8.270 nan 0.000 0.471 25 G N 0.049 108.942 108.800 0.155 0.000 2.418 25 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 25 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 25 G C 1.474 176.526 174.900 0.254 0.000 1.158 25 G CA 0.943 46.141 45.100 0.162 0.000 0.771 25 G HN 0.443 nan 8.290 nan 0.000 0.545 26 V N 0.465 120.595 119.914 0.359 0.000 2.759 26 V HA -0.065 4.054 4.120 -0.000 0.000 0.256 26 V C 2.669 178.859 176.094 0.160 0.000 1.080 26 V CA 2.197 64.664 62.300 0.278 0.000 1.101 26 V CB -0.313 31.549 31.823 0.065 0.000 0.698 26 V HN 0.403 nan 8.190 nan 0.000 0.477 27 K N -0.459 120.028 120.400 0.145 0.000 2.062 27 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 27 K C 2.109 178.813 176.600 0.173 0.000 1.051 27 K CA 1.636 58.004 56.287 0.136 0.000 0.941 27 K CB -0.443 32.141 32.500 0.139 0.000 0.719 27 K HN 0.454 nan 8.250 nan 0.000 0.440 28 I N 1.876 122.543 120.570 0.163 0.000 2.194 28 I HA -0.231 3.939 4.170 -0.000 0.000 0.246 28 I C 2.433 178.662 176.117 0.187 0.000 1.093 28 I CA 1.143 62.529 61.300 0.144 0.000 1.355 28 I CB -0.929 37.072 38.000 0.001 0.000 1.046 28 I HN 0.212 nan 8.210 nan 0.000 0.413 29 L N 0.706 122.022 121.223 0.155 0.000 1.970 29 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 29 L C 2.976 179.931 176.870 0.143 0.000 1.071 29 L CA 3.035 57.962 54.840 0.144 0.000 0.751 29 L CB -2.007 40.139 42.059 0.146 0.000 0.889 29 L HN 0.460 nan 8.230 nan 0.000 0.432 30 K N -0.550 119.924 120.400 0.124 0.000 2.002 30 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 30 K C 2.045 178.685 176.600 0.067 0.000 1.048 30 K CA 1.714 58.050 56.287 0.082 0.000 0.930 30 K CB -1.030 31.507 32.500 0.062 0.000 0.714 30 K HN 0.165 nan 8.250 nan 0.000 0.438 31 L N -0.942 120.339 121.223 0.096 0.000 2.217 31 L HA 0.226 4.566 4.340 -0.000 0.000 0.211 31 L C 1.517 178.292 176.870 -0.158 0.000 1.107 31 L CA 1.228 56.046 54.840 -0.038 0.000 0.783 31 L CB -0.432 41.588 42.059 -0.065 0.000 0.919 31 L HN 0.413 nan 8.230 nan 0.000 0.442 32 F N -0.953 118.987 119.950 -0.016 0.000 2.661 32 F HA 0.398 4.925 4.527 -0.000 0.000 0.306 32 F C 1.656 177.466 175.800 0.017 0.000 1.094 32 F CA 0.109 58.108 58.000 -0.002 0.000 1.254 32 F CB -0.776 38.231 39.000 0.012 0.000 1.040 32 F HN 0.089 nan 8.300 nan 0.000 0.562 33 S N 0.900 116.684 115.700 0.141 0.000 3.549 33 S HA -0.236 4.234 4.470 -0.000 0.000 0.366 33 S C 1.247 175.910 174.600 0.106 0.000 1.012 33 S CA 0.845 59.100 58.200 0.091 0.000 1.141 33 S CB -2.103 61.126 63.200 0.048 0.000 0.910 33 S HN 0.467 nan 8.310 nan 0.000 0.471 34 L N 0.267 121.567 121.223 0.128 0.000 2.291 34 L HA -0.039 4.300 4.340 -0.000 0.000 0.214 34 L C 2.702 179.609 176.870 0.062 0.000 1.120 34 L CA 1.720 56.625 54.840 0.108 0.000 0.799 34 L CB -0.411 41.713 42.059 0.108 0.000 0.925 34 L HN 0.871 nan 8.230 nan 0.000 0.446 35 T N -5.534 109.054 114.554 0.056 0.000 3.107 35 T HA -0.003 4.347 4.350 -0.000 0.000 0.249 35 T C 0.814 175.533 174.700 0.032 0.000 1.096 35 T CA -0.172 61.950 62.100 0.037 0.000 1.012 35 T CB -0.206 68.686 68.868 0.040 0.000 0.977 35 T HN 0.038 nan 8.240 nan 0.000 0.527 36 D N 3.181 123.604 120.400 0.038 0.000 2.767 36 D HA 0.235 4.874 4.640 -0.000 0.000 0.231 36 D C -0.042 176.275 176.300 0.029 0.000 1.105 36 D CA 0.348 54.366 54.000 0.031 0.000 1.024 36 D CB 0.092 40.911 40.800 0.032 0.000 1.123 36 D HN 0.528 nan 8.370 nan 0.000 0.470 37 T N -2.053 112.514 114.554 0.022 0.000 2.681 37 T HA 0.189 4.539 4.350 -0.000 0.000 0.296 37 T C 1.067 175.773 174.700 0.011 0.000 1.157 37 T CA -0.712 61.399 62.100 0.018 0.000 1.025 37 T CB 1.755 70.634 68.868 0.018 0.000 1.441 37 T HN -0.201 nan 8.240 nan 0.000 0.504 38 K N -0.626 119.778 120.400 0.008 0.000 2.367 38 K HA 0.445 4.765 4.320 -0.000 0.000 0.194 38 K C 1.166 177.765 176.600 -0.003 0.000 1.027 38 K CA 0.543 56.832 56.287 0.003 0.000 1.075 38 K CB -0.025 32.478 32.500 0.004 0.000 0.845 38 K HN 0.829 nan 8.250 nan 0.000 0.529 39 Q N 1.092 120.889 119.800 -0.005 0.000 2.297 39 Q HA 0.483 4.823 4.340 -0.000 0.000 0.267 39 Q C 0.507 176.491 176.000 -0.027 0.000 1.006 39 Q CA 0.163 55.956 55.803 -0.017 0.000 0.896 39 Q CB -0.753 27.973 28.738 -0.020 0.000 1.186 39 Q HN 0.648 nan 8.270 nan 0.000 0.392 40 R N 1.080 121.561 120.500 -0.031 0.000 2.504 40 R HA 0.435 4.775 4.340 -0.000 0.000 0.291 40 R C -0.119 176.146 176.300 -0.059 0.000 0.974 40 R CA 0.578 56.656 56.100 -0.037 0.000 1.077 40 R CB -0.462 29.817 30.300 -0.035 0.000 0.926 40 R HN 1.044 nan 8.270 nan 0.000 0.407 41 V N 3.159 123.041 119.914 -0.053 0.000 2.444 41 V HA 0.435 4.554 4.120 -0.000 0.000 0.294 41 V C 0.242 176.297 176.094 -0.066 0.000 1.022 41 V CA -0.680 61.576 62.300 -0.074 0.000 0.850 41 V CB 2.152 33.943 31.823 -0.054 0.000 0.992 41 V HN 0.954 nan 8.190 nan 0.000 0.426 42 T N 4.719 119.217 114.554 -0.093 0.000 2.795 42 T HA 0.714 5.064 4.350 -0.000 0.000 0.282 42 T C -0.559 174.066 174.700 -0.125 0.000 0.980 42 T CA -0.238 61.809 62.100 -0.088 0.000 1.012 42 T CB 1.379 70.195 68.868 -0.087 0.000 0.936 42 T HN 0.424 nan 8.240 nan 0.000 0.457 43 V N 2.123 121.955 119.914 -0.137 0.000 2.808 43 V HA 0.825 4.945 4.120 -0.000 0.000 0.308 43 V C 0.192 176.075 176.094 -0.351 0.000 1.099 43 V CA -0.954 61.177 62.300 -0.281 0.000 0.920 43 V CB 2.282 33.924 31.823 -0.302 0.000 1.014 43 V HN 0.995 nan 8.190 nan 0.000 0.425 44 G N 2.381 110.888 108.800 -0.487 0.000 2.566 44 G HA2 0.758 4.718 3.960 -0.000 0.000 0.311 44 G HA3 0.758 4.718 3.960 -0.000 0.000 0.311 44 G C -1.575 173.002 174.900 -0.539 0.000 1.322 44 G CA -0.419 44.463 45.100 -0.363 0.000 0.969 44 G HN 0.368 nan 8.290 nan 0.000 0.490 45 F N 0.642 120.583 119.950 -0.014 0.000 2.467 45 F HA 0.414 4.941 4.527 -0.000 0.000 0.336 45 F C 0.522 176.316 175.800 -0.009 0.000 1.123 45 F CA -0.702 57.293 58.000 -0.009 0.000 0.964 45 F CB 1.708 40.706 39.000 -0.004 0.000 1.136 45 F HN 0.657 nan 8.300 nan 0.000 0.447 46 N N 2.893 121.679 118.700 0.144 0.000 2.556 46 N HA -0.138 4.602 4.740 -0.000 0.000 0.276 46 N C -1.528 174.010 175.510 0.047 0.000 1.259 46 N CA -0.190 52.914 53.050 0.091 0.000 0.654 46 N CB -1.060 37.486 38.487 0.098 0.000 0.889 46 N HN 0.393 nan 8.380 nan 0.000 0.547 56 D N 0.552 120.935 120.400 -0.028 0.000 2.277 56 D HA 0.786 5.425 4.640 -0.000 0.000 0.250 56 D C -0.574 175.631 176.300 -0.158 0.000 1.032 56 D CA -0.334 53.607 54.000 -0.099 0.000 0.947 56 D CB 1.716 42.498 40.800 -0.029 0.000 1.159 56 D HN 0.631 nan 8.370 nan 0.000 0.460 57 L N 1.442 122.512 121.223 -0.254 0.000 2.639 57 L HA 0.461 4.801 4.340 -0.000 0.000 0.264 57 L C -1.905 174.826 176.870 -0.233 0.000 0.948 57 L CA -0.194 54.522 54.840 -0.207 0.000 0.912 57 L CB 1.031 42.978 42.059 -0.187 0.000 1.294 57 L HN 0.345 nan 8.230 nan 0.000 0.412 58 I N 4.394 124.863 120.570 -0.168 0.000 2.509 58 I HA 0.825 4.995 4.170 -0.000 0.000 0.293 58 I C -0.004 176.027 176.117 -0.143 0.000 1.020 58 I CA -0.335 60.869 61.300 -0.160 0.000 1.088 58 I CB 1.754 39.684 38.000 -0.116 0.000 1.267 58 I HN 0.673 nan 8.210 nan 0.000 0.430 59 K N 4.861 125.155 120.400 -0.176 0.000 2.422 59 K HA 0.890 5.210 4.320 -0.000 0.000 0.251 59 K C -1.119 175.309 176.600 -0.287 0.000 0.933 59 K CA -0.659 55.495 56.287 -0.223 0.000 0.798 59 K CB 2.120 34.527 32.500 -0.155 0.000 1.238 59 K HN 0.692 nan 8.250 nan 0.000 0.428 60 V N -2.284 117.357 119.914 -0.455 0.000 2.709 60 V HA 0.966 5.086 4.120 -0.000 0.000 0.308 60 V C -0.225 175.691 176.094 -0.296 0.000 1.062 60 V CA -0.045 62.019 62.300 -0.394 0.000 0.901 60 V CB 1.111 32.628 31.823 -0.510 0.000 1.003 60 V HN 1.352 nan 8.190 nan 0.000 0.425 61 E N 1.831 121.935 120.200 -0.161 0.000 2.242 61 E HA 0.580 4.930 4.350 -0.000 0.000 0.275 61 E C 0.268 176.835 176.600 -0.055 0.000 1.002 61 E CA -0.357 55.986 56.400 -0.094 0.000 0.841 61 E CB 0.730 30.391 29.700 -0.065 0.000 1.109 61 E HN 1.557 nan 8.360 nan 0.000 0.394 62 N N -0.224 118.461 118.700 -0.025 0.000 2.758 62 N HA -0.134 4.606 4.740 -0.000 0.000 0.248 62 N C -0.824 174.700 175.510 0.024 0.000 1.076 62 N CA 1.112 54.162 53.050 0.001 0.000 0.696 62 N CB -1.288 37.198 38.487 -0.001 0.000 0.979 62 N HN 0.528 nan 8.380 nan 0.000 0.550 63 T N -0.913 113.671 114.554 0.050 0.000 2.949 63 T HA 0.625 4.975 4.350 -0.000 0.000 0.300 63 T C 0.135 174.949 174.700 0.190 0.000 0.988 63 T CA -0.186 61.986 62.100 0.120 0.000 0.993 63 T CB 1.490 70.448 68.868 0.151 0.000 0.984 63 T HN 0.327 nan 8.240 nan 0.000 0.442 64 E N 2.689 122.965 120.200 0.126 0.000 2.349 64 E HA 0.774 5.124 4.350 -0.000 0.000 0.262 64 E C -0.380 176.257 176.600 0.061 0.000 1.088 64 E CA -0.513 55.941 56.400 0.090 0.000 0.899 64 E CB 0.731 30.459 29.700 0.048 0.000 1.044 64 E HN 0.734 nan 8.360 nan 0.000 0.420 65 I N 1.453 122.009 120.570 -0.023 0.000 2.731 65 I HA 0.157 4.327 4.170 -0.000 0.000 0.289 65 I C -0.294 175.749 176.117 -0.124 0.000 1.399 65 I CA -0.593 60.625 61.300 -0.137 0.000 1.048 65 I CB 2.483 40.212 38.000 -0.453 0.000 1.345 65 I HN 0.705 nan 8.210 nan 0.000 0.425 66 T N 3.506 118.006 114.554 -0.090 0.000 2.766 66 T HA 0.209 4.559 4.350 -0.000 0.000 0.295 66 T C 1.425 176.077 174.700 -0.079 0.000 1.024 66 T CA 0.104 62.167 62.100 -0.062 0.000 1.018 66 T CB 0.978 69.826 68.868 -0.033 0.000 1.002 66 T HN 0.794 nan 8.240 nan 0.000 0.532 67 K N 0.467 120.836 120.400 -0.052 0.000 2.097 67 K HA -0.045 4.274 4.320 -0.000 0.000 0.205 67 K C 2.668 179.246 176.600 -0.037 0.000 1.050 67 K CA 1.908 58.167 56.287 -0.047 0.000 0.938 67 K CB -1.155 31.328 32.500 -0.028 0.000 0.718 67 K HN 0.476 nan 8.250 nan 0.000 0.442 68 S N -0.043 115.644 115.700 -0.023 0.000 2.428 68 S HA -0.127 4.343 4.470 -0.000 0.000 0.230 68 S C 2.261 176.861 174.600 0.001 0.000 1.014 68 S CA 1.197 59.394 58.200 -0.005 0.000 0.957 68 S CB -0.163 63.039 63.200 0.003 0.000 0.784 68 S HN 0.688 nan 8.310 nan 0.000 0.499 69 Q N 0.249 120.038 119.800 -0.018 0.000 2.049 69 Q HA 0.030 4.370 4.340 -0.000 0.000 0.198 69 Q C 2.485 178.462 176.000 -0.038 0.000 0.971 69 Q CA 1.306 57.103 55.803 -0.010 0.000 0.833 69 Q CB -0.325 28.392 28.738 -0.036 0.000 0.896 69 Q HN 0.623 nan 8.270 nan 0.000 0.434 70 A N 1.314 124.071 122.820 -0.106 0.000 1.972 70 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 70 A C 1.652 179.186 177.584 -0.083 0.000 1.169 70 A CA 1.654 53.604 52.037 -0.145 0.000 0.635 70 A CB -0.553 18.349 19.000 -0.163 0.000 0.810 70 A HN 0.299 nan 8.150 nan 0.000 0.446 71 N N -0.029 118.651 118.700 -0.033 0.000 2.364 71 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 71 N C 1.748 177.286 175.510 0.046 0.000 1.022 71 N CA 1.020 54.072 53.050 0.004 0.000 0.883 71 N CB -0.200 38.296 38.487 0.015 0.000 0.965 71 N HN 0.458 nan 8.380 nan 0.000 0.438 72 Q N 0.119 119.967 119.800 0.080 0.000 2.170 72 Q HA -0.031 4.309 4.340 -0.000 0.000 0.203 72 Q C 1.864 177.977 176.000 0.188 0.000 0.976 72 Q CA 0.746 56.669 55.803 0.200 0.000 0.858 72 Q CB -0.201 28.758 28.738 0.369 0.000 0.907 72 Q HN 0.505 nan 8.270 nan 0.000 0.433 73 L N -0.034 121.158 121.223 -0.052 0.000 2.362 73 L HA -0.062 4.278 4.340 -0.000 0.000 0.219 73 L C 2.277 179.143 176.870 -0.007 0.000 1.134 73 L CA 0.576 55.309 54.840 -0.178 0.000 0.807 73 L CB -0.703 41.173 42.059 -0.305 0.000 0.927 73 L HN 0.053 nan 8.230 nan 0.000 0.447 74 A N 0.264 123.103 122.820 0.032 0.000 2.139 74 A HA -0.148 4.172 4.320 -0.000 0.000 0.221 74 A C 2.221 179.853 177.584 0.080 0.000 1.159 74 A CA 1.442 53.507 52.037 0.046 0.000 0.662 74 A CB -0.461 18.564 19.000 0.043 0.000 0.796 74 A HN 0.436 nan 8.150 nan 0.000 0.463 75 L N -1.586 119.722 121.223 0.142 0.000 2.354 75 L HA 0.111 4.451 4.340 -0.000 0.000 0.212 75 L C 2.117 179.102 176.870 0.192 0.000 1.091 75 L CA 0.345 55.289 54.840 0.173 0.000 0.828 75 L CB -0.071 42.155 42.059 0.279 0.000 0.973 75 L HN 0.320 nan 8.230 nan 0.000 0.461 76 L N -0.566 120.785 121.223 0.214 0.000 2.375 76 L HA 0.173 4.513 4.340 -0.000 0.000 0.215 76 L C 0.714 177.644 176.870 0.100 0.000 1.108 76 L CA 0.250 55.200 54.840 0.184 0.000 0.830 76 L CB 0.031 42.207 42.059 0.194 0.000 0.959 76 L HN 0.176 nan 8.230 nan 0.000 0.457 77 A N -0.964 121.896 122.820 0.068 0.000 3.200 77 A HA 0.351 4.671 4.320 -0.000 0.000 0.274 77 A C -2.053 175.551 177.584 0.033 0.000 1.220 77 A CA -0.584 51.480 52.037 0.046 0.000 0.904 77 A CB -0.015 19.005 19.000 0.034 0.000 1.415 77 A HN -0.144 nan 8.150 nan 0.000 0.630 78 P HA -0.178 nan 4.420 nan 0.000 0.217 78 P C 0.383 177.690 177.300 0.011 0.000 1.151 78 P CA 1.327 64.441 63.100 0.023 0.000 0.849 78 P CB 0.041 31.753 31.700 0.020 0.000 0.787 79 N N -0.091 118.617 118.700 0.013 0.000 2.455 79 N HA 0.264 5.004 4.740 -0.000 0.000 0.258 79 N C -0.052 175.467 175.510 0.014 0.000 1.158 79 N CA -0.014 53.033 53.050 -0.004 0.000 0.893 79 N CB 0.365 38.842 38.487 -0.016 0.000 1.173 79 N HN 0.083 nan 8.380 nan 0.000 0.503 80 A N 0.449 123.286 122.820 0.029 0.000 2.256 80 A HA 0.617 4.937 4.320 -0.000 0.000 0.317 80 A C 0.840 178.456 177.584 0.053 0.000 1.318 80 A CA -0.541 51.534 52.037 0.064 0.000 0.894 80 A CB 0.084 19.105 19.000 0.035 0.000 1.165 80 A HN 0.338 nan 8.150 nan 0.000 0.525 81 T N 0.448 115.067 114.554 0.108 0.000 2.903 81 T HA 0.472 4.821 4.350 -0.000 0.000 0.314 81 T C 0.101 174.837 174.700 0.060 0.000 1.078 81 T CA 0.275 62.426 62.100 0.084 0.000 1.114 81 T CB -0.120 68.836 68.868 0.147 0.000 0.987 81 T HN 0.975 nan 8.240 nan 0.000 0.548 82 I N 4.515 125.107 120.570 0.036 0.000 2.595 82 I HA 0.238 4.408 4.170 -0.000 0.000 0.275 82 I C -0.406 175.737 176.117 0.043 0.000 1.092 82 I CA -1.786 59.535 61.300 0.035 0.000 1.145 82 I CB 0.241 38.226 38.000 -0.024 0.000 1.276 82 I HN 0.729 nan 8.210 nan 0.000 0.497 83 N N 3.233 121.970 118.700 0.062 0.000 2.431 83 N HA 0.237 4.977 4.740 -0.000 0.000 0.265 83 N C 0.075 175.633 175.510 0.079 0.000 1.184 83 N CA -0.052 53.031 53.050 0.055 0.000 0.943 83 N CB 1.429 39.941 38.487 0.042 0.000 1.080 83 N HN 0.432 nan 8.380 nan 0.000 0.477 84 I N 2.529 123.137 120.570 0.062 0.000 2.452 84 I HA 0.101 4.271 4.170 -0.000 0.000 0.287 84 I C 0.827 176.976 176.117 0.053 0.000 1.079 84 I CA -0.551 60.794 61.300 0.075 0.000 1.387 84 I CB -0.224 37.805 38.000 0.048 0.000 1.404 84 I HN 0.217 nan 8.210 nan 0.000 0.522 85 I N 4.627 125.230 120.570 0.054 0.000 2.359 85 I HA 0.491 4.661 4.170 -0.000 0.000 0.294 85 I C 0.223 176.353 176.117 0.022 0.000 0.987 85 I CA -0.746 60.569 61.300 0.026 0.000 1.225 85 I CB 0.934 38.939 38.000 0.008 0.000 1.366 85 I HN 0.842 nan 8.210 nan 0.000 0.466 86 E N 3.589 123.798 120.200 0.015 0.000 2.343 86 E HA 0.413 4.763 4.350 -0.000 0.000 0.260 86 E C -0.721 175.883 176.600 0.007 0.000 0.908 86 E CA -0.477 55.931 56.400 0.013 0.000 0.814 86 E CB 0.657 30.366 29.700 0.015 0.000 1.302 86 E HN 0.732 nan 8.360 nan 0.000 0.408 87 N N 1.391 120.093 118.700 0.004 0.000 2.756 87 N HA -0.245 4.495 4.740 -0.000 0.000 0.248 87 N C -0.130 175.380 175.510 -0.001 0.000 1.062 87 N CA 1.294 54.345 53.050 0.001 0.000 0.696 87 N CB -1.989 36.500 38.487 0.002 0.000 0.946 87 N HN 0.464 nan 8.380 nan 0.000 0.548 88 F N -4.442 115.506 119.950 -0.003 0.000 2.973 88 F HA -0.286 4.241 4.527 -0.000 0.000 0.299 88 F C 0.902 176.700 175.800 -0.002 0.000 0.737 88 F CA 2.079 60.076 58.000 -0.005 0.000 1.151 88 F CB -1.763 37.233 39.000 -0.006 0.000 1.440 88 F HN 0.852 nan 8.300 nan 0.000 0.367 89 K N -0.668 119.733 120.400 0.001 0.000 2.375 89 K HA 0.807 5.127 4.320 -0.000 0.000 0.249 89 K C -0.319 176.285 176.600 0.007 0.000 0.942 89 K CA 0.110 56.399 56.287 0.004 0.000 0.806 89 K CB 1.922 34.424 32.500 0.004 0.000 1.227 89 K HN 0.800 nan 8.250 nan 0.000 0.430 90 V N 3.334 123.253 119.914 0.008 0.000 2.338 90 V HA 0.140 4.260 4.120 -0.000 0.000 0.255 90 V C 1.511 177.613 176.094 0.013 0.000 1.082 90 V CA 0.521 62.828 62.300 0.013 0.000 0.951 90 V CB -0.051 31.779 31.823 0.013 0.000 1.102 90 V HN 1.059 nan 8.190 nan 0.000 0.489 91 T N -0.857 113.706 114.554 0.015 0.000 3.107 91 T HA 0.158 4.508 4.350 -0.000 0.000 0.249 91 T C 0.318 175.026 174.700 0.013 0.000 1.096 91 T CA 0.105 62.212 62.100 0.013 0.000 1.012 91 T CB 0.316 69.193 68.868 0.013 0.000 0.977 91 T HN 0.536 nan 8.240 nan 0.000 0.527 92 D N -0.258 120.151 120.400 0.015 0.000 2.639 92 D HA 0.546 5.186 4.640 -0.000 0.000 0.271 92 D C -1.422 174.887 176.300 0.015 0.000 1.254 92 D CA -0.387 53.620 54.000 0.012 0.000 0.810 92 D CB 1.752 42.557 40.800 0.009 0.000 1.351 92 D HN 0.131 nan 8.370 nan 0.000 0.427 93 K N 0.255 120.661 120.400 0.010 0.000 3.218 93 K HA 0.335 4.655 4.320 -0.000 0.000 0.187 93 K C -0.559 176.042 176.600 0.003 0.000 1.186 93 K CA -0.512 55.782 56.287 0.012 0.000 0.827 93 K CB -0.886 31.622 32.500 0.014 0.000 1.083 93 K HN 0.449 nan 8.250 nan 0.000 0.583 94 H N 0.070 119.137 119.070 -0.005 0.000 3.046 94 H HA 0.299 4.855 4.556 -0.000 0.000 0.303 94 H C 0.729 176.049 175.328 -0.013 0.000 1.002 94 H CA 0.160 56.199 56.048 -0.015 0.000 1.460 94 H CB 1.085 30.829 29.762 -0.031 0.000 1.493 94 H HN 0.725 nan 8.280 nan 0.000 0.559 95 S N 1.565 117.258 115.700 -0.013 0.000 2.707 95 S HA 0.504 4.974 4.470 -0.000 0.000 0.276 95 S C 0.198 174.789 174.600 -0.016 0.000 1.179 95 S CA -0.927 57.265 58.200 -0.013 0.000 0.992 95 S CB 0.636 63.826 63.200 -0.016 0.000 1.030 95 S HN 0.472 nan 8.310 nan 0.000 0.554 96 L N 1.602 122.817 121.223 -0.013 0.000 2.317 96 L HA 0.526 4.866 4.340 -0.000 0.000 0.281 96 L C -0.196 176.672 176.870 -0.003 0.000 1.024 96 L CA -0.554 54.280 54.840 -0.010 0.000 0.810 96 L CB 1.593 43.647 42.059 -0.009 0.000 1.240 96 L HN 0.528 nan 8.230 nan 0.000 0.427 97 T N 2.060 116.615 114.554 0.002 0.000 2.932 97 T HA 0.433 4.783 4.350 -0.000 0.000 0.289 97 T C -0.259 174.453 174.700 0.020 0.000 1.039 97 T CA -0.728 61.377 62.100 0.009 0.000 1.024 97 T CB 2.058 70.930 68.868 0.007 0.000 1.090 97 T HN 0.163 nan 8.240 nan 0.000 0.496 98 L N 4.468 125.706 121.223 0.026 0.000 2.540 98 L HA 0.219 4.559 4.340 -0.000 0.000 0.276 98 L C -1.613 175.282 176.870 0.043 0.000 1.212 98 L CA -0.819 54.045 54.840 0.040 0.000 0.893 98 L CB -0.282 41.799 42.059 0.036 0.000 1.138 98 L HN 0.467 nan 8.230 nan 0.000 0.491 99 P HA 0.227 nan 4.420 nan 0.000 0.282 99 P C -0.240 177.096 177.300 0.059 0.000 1.287 99 P CA -0.414 62.720 63.100 0.057 0.000 0.792 99 P CB 0.682 32.426 31.700 0.073 0.000 1.163 100 N N -1.082 117.650 118.700 0.053 0.000 2.416 100 N HA 0.002 4.742 4.740 -0.000 0.000 0.177 100 N C 0.123 175.676 175.510 0.072 0.000 1.036 100 N CA 0.936 54.017 53.050 0.052 0.000 0.901 100 N CB 0.181 38.690 38.487 0.036 0.000 0.976 100 N HN 0.536 nan 8.380 nan 0.000 0.444 101 E N -0.686 119.566 120.200 0.087 0.000 2.335 101 E HA 0.300 4.650 4.350 -0.000 0.000 0.280 101 E C -1.619 175.064 176.600 0.139 0.000 0.918 101 E CA -0.447 56.018 56.400 0.109 0.000 0.765 101 E CB 2.492 32.235 29.700 0.070 0.000 1.218 101 E HN -0.282 nan 8.360 nan 0.000 0.425 102 V N 1.955 121.991 119.914 0.204 0.000 2.311 102 V HA 0.501 4.620 4.120 -0.000 0.000 0.275 102 V C 0.572 176.783 176.094 0.194 0.000 1.022 102 V CA -0.452 61.986 62.300 0.230 0.000 0.830 102 V CB 0.426 32.466 31.823 0.361 0.000 1.012 102 V HN 0.782 nan 8.190 nan 0.000 0.452 103 E N 3.858 124.114 120.200 0.093 0.000 2.385 103 E HA 0.269 4.619 4.350 -0.000 0.000 0.254 103 E C 0.750 177.335 176.600 -0.024 0.000 1.228 103 E CA -0.473 55.951 56.400 0.040 0.000 0.956 103 E CB 0.235 29.943 29.700 0.013 0.000 1.116 103 E HN 0.914 nan 8.360 nan 0.000 0.507 104 N N 0.867 119.536 118.700 -0.052 0.000 2.278 104 N HA -0.074 4.665 4.740 -0.000 0.000 0.287 104 N C 0.168 175.540 175.510 -0.231 0.000 1.374 104 N CA 0.901 53.900 53.050 -0.085 0.000 1.007 104 N CB 0.327 38.769 38.487 -0.076 0.000 1.428 104 N HN 0.253 nan 8.380 nan 0.000 0.489 105 V N 1.435 121.198 119.914 -0.251 0.000 3.058 105 V HA 0.316 4.435 4.120 -0.000 0.000 0.233 105 V C 0.078 175.821 176.094 -0.584 0.000 1.255 105 V CA 0.534 62.472 62.300 -0.604 0.000 1.267 105 V CB -0.133 31.140 31.823 -0.916 0.000 1.049 105 V HN 0.415 nan 8.190 nan 0.000 0.486 106 F N 1.923 121.944 119.950 0.119 0.000 2.546 106 F HA 0.657 5.184 4.527 -0.000 0.000 0.320 106 F C -2.468 173.490 175.800 0.264 0.000 1.076 106 F CA -2.635 55.437 58.000 0.120 0.000 0.928 106 F CB 1.524 40.499 39.000 -0.041 0.000 1.189 106 F HN -0.055 nan 8.300 nan 0.000 0.465 107 P HA 0.089 nan 4.420 nan 0.000 0.281 107 P C -0.655 176.908 177.300 0.439 0.000 1.249 107 P CA -0.466 62.841 63.100 0.345 0.000 0.810 107 P CB 1.417 33.284 31.700 0.279 0.000 1.008 108 C N 4.253 123.789 119.300 0.392 0.000 2.648 108 C HA 0.135 4.594 4.460 -0.000 0.000 0.415 108 C C -0.879 174.214 174.990 0.172 0.000 1.366 108 C CA -1.189 58.048 59.018 0.365 0.000 1.756 108 C CB -0.958 26.865 27.740 0.137 0.000 2.549 108 C HN 0.466 nan 8.230 nan 0.000 0.597 109 P HA -0.079 nan 4.420 nan 0.000 0.225 109 P C 0.009 177.181 177.300 -0.214 0.000 1.148 109 P CA 0.962 63.780 63.100 -0.470 0.000 0.779 109 P CB -0.209 30.733 31.700 -1.263 0.000 0.780 110 N N -0.020 118.707 118.700 0.046 0.000 2.405 110 N HA -0.001 4.738 4.740 -0.000 0.000 0.260 110 N C 0.967 176.643 175.510 0.278 0.000 1.152 110 N CA 0.248 53.461 53.050 0.271 0.000 0.948 110 N CB 0.266 38.993 38.487 0.400 0.000 1.111 110 N HN -0.090 nan 8.380 nan 0.000 0.485 111 S N 2.794 118.594 115.700 0.167 0.000 2.423 111 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 111 S C 1.395 176.101 174.600 0.176 0.000 1.014 111 S CA 0.720 58.981 58.200 0.101 0.000 0.965 111 S CB -0.249 62.952 63.200 0.002 0.000 0.785 111 S HN 0.671 nan 8.310 nan 0.000 0.495 112 N N 0.724 119.520 118.700 0.159 0.000 2.461 112 N HA 0.065 4.805 4.740 -0.000 0.000 0.188 112 N C 0.227 175.813 175.510 0.127 0.000 1.134 112 N CA -0.073 53.052 53.050 0.124 0.000 0.878 112 N CB -0.257 38.285 38.487 0.092 0.000 0.972 112 N HN 0.532 nan 8.380 nan 0.000 0.456 113 C N 0.544 119.940 119.300 0.160 0.000 2.633 113 C HA 0.067 4.527 4.460 -0.000 0.000 0.415 113 C C 2.175 177.144 174.990 -0.036 0.000 1.393 113 C CA -0.720 58.325 59.018 0.045 0.000 1.700 113 C CB -1.361 26.362 27.740 -0.028 0.000 2.541 113 C HN 0.491 nan 8.230 nan 0.000 0.603 114 I N 5.232 125.771 120.570 -0.051 0.000 2.761 114 I HA -0.101 4.069 4.170 -0.000 0.000 0.266 114 I C 2.300 178.293 176.117 -0.207 0.000 1.239 114 I CA 1.767 63.013 61.300 -0.090 0.000 1.451 114 I CB -0.400 37.557 38.000 -0.072 0.000 1.096 114 I HN 0.937 nan 8.210 nan 0.000 0.465 115 T N -0.936 113.412 114.554 -0.343 0.000 2.995 115 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 115 T C 1.610 176.110 174.700 -0.333 0.000 1.091 115 T CA 1.518 63.332 62.100 -0.478 0.000 1.128 115 T CB -0.284 68.255 68.868 -0.548 0.000 0.891 115 T HN 0.563 nan 8.240 nan 0.000 0.492 116 H N -0.405 118.612 119.070 -0.087 0.000 2.261 116 H HA 0.106 4.662 4.556 -0.000 0.000 0.301 116 H C 2.415 177.712 175.328 -0.052 0.000 1.067 116 H CA 1.246 57.263 56.048 -0.053 0.000 1.297 116 H CB -0.325 29.422 29.762 -0.026 0.000 1.377 116 H HN 0.361 nan 8.280 nan 0.000 0.492 117 G N 0.283 109.129 108.800 0.077 0.000 2.848 117 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.208 117 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.208 117 G C 0.241 175.133 174.900 -0.014 0.000 1.152 117 G CA 0.176 45.292 45.100 0.026 0.000 0.789 117 G HN 0.217 nan 8.290 nan 0.000 0.531 118 E N 0.316 120.486 120.200 -0.050 0.000 2.222 118 E HA 0.287 4.637 4.350 -0.000 0.000 0.267 118 E C -2.314 174.233 176.600 -0.089 0.000 0.963 118 E CA -2.037 54.316 56.400 -0.079 0.000 0.837 118 E CB 1.860 31.485 29.700 -0.127 0.000 1.183 118 E HN -0.067 nan 8.360 nan 0.000 0.403 119 P HA 0.106 nan 4.420 nan 0.000 0.225 119 P C -0.570 176.685 177.300 -0.075 0.000 1.813 119 P CA -0.136 62.927 63.100 -0.060 0.000 1.013 119 P CB -0.253 31.424 31.700 -0.037 0.000 1.961 120 V N -1.915 117.927 119.914 -0.120 0.000 2.876 120 V HA 0.571 4.691 4.120 -0.000 0.000 0.312 120 V C -0.040 175.993 176.094 -0.101 0.000 1.085 120 V CA -0.734 61.491 62.300 -0.126 0.000 0.945 120 V CB 1.697 33.340 31.823 -0.301 0.000 1.017 120 V HN 0.021 nan 8.190 nan 0.000 0.428 121 T N 3.444 117.984 114.554 -0.023 0.000 2.851 121 T HA 0.381 4.731 4.350 -0.000 0.000 0.298 121 T C 0.603 175.315 174.700 0.020 0.000 0.977 121 T CA 0.530 62.625 62.100 -0.008 0.000 1.126 121 T CB 0.514 69.387 68.868 0.007 0.000 0.916 121 T HN 1.371 nan 8.240 nan 0.000 0.529 122 S N 3.283 118.975 115.700 -0.013 0.000 2.572 122 S HA 0.432 4.902 4.470 -0.000 0.000 0.279 122 S C 0.051 174.630 174.600 -0.035 0.000 1.341 122 S CA -0.674 57.506 58.200 -0.034 0.000 1.043 122 S CB 1.010 64.235 63.200 0.041 0.000 0.887 122 S HN 0.590 nan 8.310 nan 0.000 0.516 123 S N 1.893 117.446 115.700 -0.245 0.000 2.652 123 S HA 0.620 5.090 4.470 -0.000 0.000 0.273 123 S C -1.697 172.651 174.600 -0.420 0.000 1.172 123 S CA -0.789 57.303 58.200 -0.181 0.000 1.009 123 S CB -0.068 63.080 63.200 -0.087 0.000 1.094 123 S HN 0.596 nan 8.310 nan 0.000 0.471 124 F N 2.554 122.570 119.950 0.109 0.000 2.532 124 F HA 0.656 5.183 4.527 -0.000 0.000 0.321 124 F C 0.672 176.518 175.800 0.075 0.000 1.089 124 F CA -0.686 57.378 58.000 0.105 0.000 0.926 124 F CB 2.286 41.373 39.000 0.145 0.000 1.168 124 F HN 0.517 nan 8.300 nan 0.000 0.459 125 S N 1.631 117.467 115.700 0.226 0.000 2.549 125 S HA 0.820 5.289 4.470 -0.000 0.000 0.297 125 S C -0.843 173.839 174.600 0.136 0.000 1.115 125 S CA -0.713 57.572 58.200 0.141 0.000 1.059 125 S CB 1.436 64.679 63.200 0.071 0.000 1.046 125 S HN 0.505 nan 8.310 nan 0.000 0.506 126 I N 1.474 122.105 120.570 0.100 0.000 2.428 126 I HA 0.318 4.487 4.170 -0.000 0.000 0.279 126 I C 0.057 176.204 176.117 0.050 0.000 1.040 126 I CA -0.530 60.816 61.300 0.078 0.000 1.171 126 I CB 1.268 39.314 38.000 0.077 0.000 1.312 126 I HN 0.479 nan 8.210 nan 0.000 0.470 127 K N 4.156 124.580 120.400 0.041 0.000 2.205 127 K HA 0.678 4.998 4.320 -0.000 0.000 0.279 127 K C 0.068 176.680 176.600 0.020 0.000 1.027 127 K CA -0.608 55.694 56.287 0.025 0.000 0.932 127 K CB 1.332 33.843 32.500 0.018 0.000 1.032 127 K HN 0.591 nan 8.250 nan 0.000 0.466 128 K N 2.426 122.835 120.400 0.015 0.000 2.357 128 K HA 0.312 4.632 4.320 -0.000 0.000 0.251 128 K C 0.171 176.774 176.600 0.006 0.000 1.069 128 K CA -0.441 55.852 56.287 0.010 0.000 0.994 128 K CB 0.354 32.861 32.500 0.011 0.000 1.411 128 K HN 0.771 nan 8.250 nan 0.000 0.450 129 T N 2.786 117.342 114.554 0.004 0.000 2.926 129 T HA 0.354 4.703 4.350 -0.000 0.000 0.307 129 T C 2.218 176.918 174.700 0.000 0.000 1.059 129 T CA 0.417 62.517 62.100 0.001 0.000 1.122 129 T CB 1.166 70.033 68.868 -0.002 0.000 0.972 129 T HN 0.905 nan 8.240 nan 0.000 0.545 130 K N 1.795 122.195 120.400 -0.001 0.000 2.248 130 K HA -0.270 4.050 4.320 -0.000 0.000 0.216 130 K C 1.790 178.390 176.600 -0.001 0.000 0.902 130 K CA 2.522 58.809 56.287 -0.001 0.000 0.975 130 K CB -1.752 30.747 32.500 -0.002 0.000 1.016 130 K HN 1.022 nan 8.250 nan 0.000 0.508 131 G N -0.169 108.630 108.800 -0.001 0.000 4.110 131 G HA2 0.326 4.286 3.960 -0.000 0.000 0.292 131 G HA3 0.326 4.286 3.960 -0.000 0.000 0.292 131 G C -0.330 174.569 174.900 -0.001 0.000 1.020 131 G CA 0.208 45.307 45.100 -0.001 0.000 0.808 131 G HN 0.525 nan 8.290 nan 0.000 0.474 132 N N 0.691 119.391 118.700 -0.001 0.000 2.352 132 N HA 0.408 5.147 4.740 -0.000 0.000 0.291 132 N C -1.666 173.844 175.510 -0.000 0.000 1.040 132 N CA -0.459 52.590 53.050 -0.002 0.000 0.864 132 N CB 2.592 41.077 38.487 -0.002 0.000 1.440 132 N HN -0.163 nan 8.380 nan 0.000 0.483 133 I N 1.403 121.972 120.570 -0.002 0.000 2.307 133 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 133 I C 0.953 177.070 176.117 -0.001 0.000 1.021 133 I CA -0.417 60.883 61.300 0.000 0.000 1.224 133 I CB 0.992 38.990 38.000 -0.003 0.000 1.376 133 I HN 0.549 nan 8.210 nan 0.000 0.470 134 G N 6.662 115.467 108.800 0.009 0.000 2.410 134 G HA2 0.690 4.650 3.960 -0.000 0.000 0.330 134 G HA3 0.690 4.650 3.960 -0.000 0.000 0.330 134 G C -0.879 174.044 174.900 0.039 0.000 1.142 134 G CA -0.590 44.522 45.100 0.019 0.000 0.902 134 G HN 0.432 nan 8.290 nan 0.000 0.491 135 L N 1.667 122.928 121.223 0.064 0.000 2.324 135 L HA 0.399 4.739 4.340 -0.000 0.000 0.274 135 L C 0.277 177.313 176.870 0.277 0.000 1.012 135 L CA -0.648 54.271 54.840 0.132 0.000 0.859 135 L CB 1.554 43.569 42.059 -0.074 0.000 1.224 135 L HN 0.415 nan 8.230 nan 0.000 0.429 136 K N 2.914 123.456 120.400 0.238 0.000 2.248 136 K HA 0.230 4.549 4.320 -0.000 0.000 0.281 136 K C -0.381 176.373 176.600 0.255 0.000 1.054 136 K CA -0.491 55.910 56.287 0.191 0.000 0.903 136 K CB 1.260 33.803 32.500 0.072 0.000 1.077 136 K HN 0.638 nan 8.250 nan 0.000 0.474 137 C N 5.729 125.185 119.300 0.261 0.000 2.629 137 C HA 0.093 4.553 4.460 -0.000 0.000 0.410 137 C C 1.844 176.794 174.990 -0.067 0.000 1.339 137 C CA -0.210 58.826 59.018 0.031 0.000 1.810 137 C CB -0.289 27.522 27.740 0.118 0.000 2.549 137 C HN 1.119 nan 8.230 nan 0.000 0.589 138 K N 3.499 123.785 120.400 -0.190 0.000 2.103 138 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 138 K C 0.855 177.252 176.600 -0.338 0.000 1.048 138 K CA 2.151 58.273 56.287 -0.274 0.000 0.930 138 K CB -0.162 32.097 32.500 -0.401 0.000 0.716 138 K HN 0.903 nan 8.250 nan 0.000 0.444 139 Y N 0.358 120.583 120.300 -0.125 0.000 2.170 139 Y HA -0.159 4.391 4.550 -0.000 0.000 0.280 139 Y C 2.816 178.685 175.900 -0.051 0.000 1.097 139 Y CA 1.165 59.212 58.100 -0.089 0.000 1.087 139 Y CB -0.819 37.573 38.460 -0.113 0.000 1.016 139 Y HN 0.333 nan 8.280 nan 0.000 0.485 140 C N 0.164 119.545 119.300 0.135 0.000 2.449 140 C HA 0.052 4.511 4.460 -0.000 0.000 0.283 140 C C 1.071 176.093 174.990 0.053 0.000 1.453 140 C CA 0.311 59.384 59.018 0.092 0.000 1.779 140 C CB -1.493 26.318 27.740 0.119 0.000 1.779 140 C HN 0.725 nan 8.230 nan 0.000 0.546 141 E N -0.298 119.921 120.200 0.032 0.000 3.370 141 E HA -0.206 4.144 4.350 -0.000 0.000 0.291 141 E C -0.235 176.353 176.600 -0.020 0.000 0.916 141 E CA 0.868 57.268 56.400 0.000 0.000 0.981 141 E CB -0.989 28.703 29.700 -0.013 0.000 1.498 141 E HN 0.787 nan 8.360 nan 0.000 0.452 142 K N 0.811 121.200 120.400 -0.018 0.000 2.154 142 K HA 0.336 4.656 4.320 -0.000 0.000 0.264 142 K C 0.097 176.530 176.600 -0.279 0.000 1.008 142 K CA 0.088 56.273 56.287 -0.171 0.000 0.937 142 K CB 1.180 33.565 32.500 -0.191 0.000 1.002 142 K HN -0.121 nan 8.250 nan 0.000 0.469 143 T N 2.210 116.484 114.554 -0.466 0.000 2.807 143 T HA 0.535 4.885 4.350 -0.000 0.000 0.279 143 T C -0.715 173.623 174.700 -0.603 0.000 0.993 143 T CA -0.585 61.311 62.100 -0.340 0.000 0.970 143 T CB 0.295 69.070 68.868 -0.155 0.000 0.950 143 T HN 0.272 nan 8.240 nan 0.000 0.441 144 F N 1.134 121.107 119.950 0.038 0.000 2.565 144 F HA 0.473 5.000 4.527 -0.000 0.000 0.313 144 F C 0.773 176.543 175.800 -0.050 0.000 1.091 144 F CA -1.189 56.806 58.000 -0.008 0.000 0.915 144 F CB 1.751 40.738 39.000 -0.022 0.000 1.208 144 F HN 0.531 nan 8.300 nan 0.000 0.453 145 S N 0.872 116.656 115.700 0.140 0.000 2.531 145 S HA 0.322 4.792 4.470 -0.000 0.000 0.279 145 S C 1.068 175.655 174.600 -0.022 0.000 1.305 145 S CA -0.271 57.952 58.200 0.039 0.000 1.058 145 S CB 1.281 64.497 63.200 0.026 0.000 0.899 145 S HN 0.931 nan 8.310 nan 0.000 0.493 146 K N 2.899 123.260 120.400 -0.066 0.000 2.090 146 K HA -0.310 4.010 4.320 -0.000 0.000 0.218 146 K C 1.420 177.908 176.600 -0.188 0.000 1.055 146 K CA 2.685 58.882 56.287 -0.151 0.000 0.941 146 K CB -2.000 30.435 32.500 -0.108 0.000 0.722 146 K HN 0.804 nan 8.250 nan 0.000 0.458 147 D N 0.124 120.457 120.400 -0.112 0.000 2.116 147 D HA -0.119 4.520 4.640 -0.000 0.000 0.193 147 D C 1.893 178.121 176.300 -0.119 0.000 0.998 147 D CA 1.536 55.476 54.000 -0.100 0.000 0.836 147 D CB -0.349 40.420 40.800 -0.053 0.000 0.951 147 D HN 0.408 nan 8.370 nan 0.000 0.449 148 I N 0.302 120.815 120.570 -0.094 0.000 2.208 148 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 148 I C 2.412 178.406 176.117 -0.205 0.000 1.097 148 I CA 0.790 62.028 61.300 -0.103 0.000 1.363 148 I CB -0.496 37.489 38.000 -0.025 0.000 1.051 148 I HN -0.083 nan 8.210 nan 0.000 0.413 149 V N -0.645 119.092 119.914 -0.294 0.000 2.591 149 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 149 V C 2.330 178.095 176.094 -0.549 0.000 1.053 149 V CA 1.869 63.891 62.300 -0.465 0.000 1.068 149 V CB -0.924 30.501 31.823 -0.664 0.000 0.689 149 V HN 0.414 nan 8.190 nan 0.000 0.462 150 T N -0.602 113.658 114.554 -0.491 0.000 2.777 150 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 150 T C 0.959 175.580 174.700 -0.132 0.000 1.040 150 T CA 0.773 62.637 62.100 -0.393 0.000 1.141 150 T CB -0.170 68.554 68.868 -0.239 0.000 0.868 150 T HN 0.473 nan 8.240 nan 0.000 0.444 151 E N 0.000 120.136 120.200 -0.107 0.000 2.725 151 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 151 E CA 0.000 56.375 56.400 -0.041 0.000 0.976 151 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 151 E HN 0.000 nan 8.360 nan 0.000 0.440