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 3nku_1_B DATA FIRST_RESID 16 DATA SEQUENCE FGSLYSDERD KPLLSPTAQK KFEEYQNKLA NLSKIIRENE GNEVSPWQEW DATA SEQUENCE ENGLRQIYKE XIYDAFDALG VEXPKDXEVH FAGSLAKAQA TEYSDLDAFV DATA SEQUENCE IVKNDEDIKK VKPVFDALNN LCQRIFTASN QIYPDPIGIN PSRLIGTPDD DATA SEQUENCE LFGXLKDGXV ADVEATAXSI LTSKPVLPRY ELGEELRDKI KQEPSFSNXV 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 16 F HA 0.000 nan 4.527 nan 0.000 0.279 16 F C 0.000 175.784 175.800 -0.027 0.000 0.967 16 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 16 F CB 0.000 38.982 39.000 -0.029 0.000 1.145 17 G N 1.948 110.842 108.800 0.157 0.000 2.565 17 G HA2 0.119 4.078 3.960 -0.002 0.000 0.156 17 G HA3 0.119 4.078 3.960 -0.002 0.000 0.156 17 G C -0.595 174.325 174.900 0.032 0.000 1.074 17 G CA -0.406 44.761 45.100 0.111 0.000 0.804 17 G HN 1.044 nan 8.290 nan 0.000 0.496 18 S N -0.361 115.357 115.700 0.030 0.000 2.593 18 S HA 0.463 4.932 4.470 -0.002 0.000 0.269 18 S C 1.712 176.272 174.600 -0.068 0.000 1.334 18 S CA 0.172 58.378 58.200 0.009 0.000 1.015 18 S CB 1.316 64.557 63.200 0.068 0.000 0.912 18 S HN 1.290 nan 8.310 nan 0.000 0.541 19 L N 2.569 123.690 121.223 -0.170 0.000 2.187 19 L HA 0.062 4.401 4.340 -0.002 0.000 0.213 19 L C 0.999 177.571 176.870 -0.497 0.000 1.100 19 L CA 1.815 56.425 54.840 -0.383 0.000 0.765 19 L CB -0.819 40.903 42.059 -0.561 0.000 0.904 19 L HN 0.845 nan 8.230 nan 0.000 0.437 20 Y N -1.209 119.109 120.300 0.031 0.000 2.524 20 Y HA 0.326 4.875 4.550 -0.002 0.000 0.266 20 Y C 1.382 177.287 175.900 0.010 0.000 1.180 20 Y CA -0.289 57.822 58.100 0.020 0.000 1.244 20 Y CB -0.745 37.710 38.460 -0.009 0.000 1.125 20 Y HN 0.150 nan 8.280 nan 0.000 0.524 21 S N -0.745 115.004 115.700 0.082 0.000 2.592 21 S HA 0.060 4.528 4.470 -0.002 0.000 0.271 21 S C -0.138 174.488 174.600 0.043 0.000 1.326 21 S CA -0.984 57.251 58.200 0.059 0.000 1.024 21 S CB 1.246 64.466 63.200 0.034 0.000 0.921 21 S HN 0.244 nan 8.310 nan 0.000 0.527 22 D N 0.981 121.406 120.400 0.041 0.000 2.417 22 D HA -0.001 4.638 4.640 -0.002 0.000 0.250 22 D C 1.446 177.756 176.300 0.018 0.000 1.166 22 D CA -0.102 53.918 54.000 0.034 0.000 0.881 22 D CB 0.787 41.606 40.800 0.032 0.000 1.164 22 D HN 0.826 nan 8.370 nan 0.000 0.467 23 E N 3.554 123.762 120.200 0.013 0.000 2.204 23 E HA -0.227 4.122 4.350 -0.002 0.000 0.195 23 E C 1.328 177.931 176.600 0.006 0.000 0.990 23 E CA 0.640 57.038 56.400 -0.004 0.000 0.821 23 E CB 0.043 29.738 29.700 -0.009 0.000 0.750 23 E HN 0.343 nan 8.360 nan 0.000 0.477 24 R N 1.142 121.651 120.500 0.016 0.000 2.073 24 R HA -0.102 4.237 4.340 -0.002 0.000 0.234 24 R C 1.994 178.300 176.300 0.009 0.000 1.134 24 R CA 1.945 58.054 56.100 0.015 0.000 0.952 24 R CB -0.204 30.108 30.300 0.020 0.000 0.850 24 R HN 0.243 nan 8.270 nan 0.000 0.433 25 D N 0.379 120.785 120.400 0.010 0.000 2.117 25 D HA -0.052 4.587 4.640 -0.002 0.000 0.198 25 D C 0.086 176.388 176.300 0.004 0.000 0.982 25 D CA 1.308 55.312 54.000 0.007 0.000 0.828 25 D CB 0.185 40.992 40.800 0.011 0.000 0.967 25 D HN -0.003 nan 8.370 nan 0.000 0.464 26 K N 0.677 121.081 120.400 0.007 0.000 2.579 26 K HA 0.244 4.562 4.320 -0.002 0.000 0.225 26 K C -2.173 174.430 176.600 0.005 0.000 0.992 26 K CA -1.496 54.798 56.287 0.012 0.000 1.018 26 K CB 2.552 35.067 32.500 0.026 0.000 1.249 26 K HN -0.086 nan 8.250 nan 0.000 0.489 27 P HA 0.033 nan 4.420 nan 0.000 0.231 27 P C 0.039 177.335 177.300 -0.007 0.000 1.168 27 P CA 0.455 63.551 63.100 -0.007 0.000 0.779 27 P CB 0.511 32.211 31.700 0.001 0.000 0.844 28 L N -0.014 121.243 121.223 0.056 0.000 2.313 28 L HA 0.362 4.701 4.340 -0.002 0.000 0.283 28 L C 0.230 177.165 176.870 0.108 0.000 1.013 28 L CA -1.022 53.881 54.840 0.105 0.000 0.816 28 L CB 1.712 43.934 42.059 0.270 0.000 1.236 28 L HN -0.192 nan 8.230 nan 0.000 0.419 29 L N 1.815 122.992 121.223 -0.076 0.000 2.418 29 L HA 0.306 4.645 4.340 -0.002 0.000 0.265 29 L C 0.899 177.558 176.870 -0.352 0.000 1.143 29 L CA -0.263 54.484 54.840 -0.155 0.000 0.809 29 L CB 1.571 43.494 42.059 -0.227 0.000 1.124 29 L HN 0.742 nan 8.230 nan 0.000 0.456 30 S N 1.371 116.854 115.700 -0.362 0.000 2.589 30 S HA 0.192 4.661 4.470 -0.002 0.000 0.265 30 S C -1.889 172.471 174.600 -0.400 0.000 1.342 30 S CA -1.016 56.837 58.200 -0.577 0.000 1.005 30 S CB 0.734 63.785 63.200 -0.250 0.000 0.909 30 S HN 0.430 nan 8.310 nan 0.000 0.555 31 P HA -0.042 nan 4.420 nan 0.000 0.218 31 P C 1.684 178.895 177.300 -0.148 0.000 1.149 31 P CA 1.581 64.540 63.100 -0.236 0.000 0.817 31 P CB -0.509 31.076 31.700 -0.191 0.000 0.785 32 T N -2.612 111.867 114.554 -0.125 0.000 2.812 32 T HA 0.033 4.381 4.350 -0.002 0.000 0.264 32 T C 2.001 176.648 174.700 -0.087 0.000 1.042 32 T CA 1.068 63.116 62.100 -0.087 0.000 1.140 32 T CB -1.194 67.638 68.868 -0.061 0.000 0.870 32 T HN -0.015 nan 8.240 nan 0.000 0.445 33 A N 1.438 124.196 122.820 -0.103 0.000 1.933 33 A HA -0.102 4.216 4.320 -0.002 0.000 0.218 33 A C 2.439 179.978 177.584 -0.074 0.000 1.175 33 A CA 1.918 53.894 52.037 -0.102 0.000 0.628 33 A CB -0.952 17.974 19.000 -0.123 0.000 0.814 33 A HN 0.518 nan 8.150 nan 0.000 0.444 34 Q N 0.324 120.067 119.800 -0.094 0.000 2.084 34 Q HA -0.138 4.200 4.340 -0.002 0.000 0.202 34 Q C 1.917 177.934 176.000 0.028 0.000 0.978 34 Q CA 2.195 57.977 55.803 -0.035 0.000 0.844 34 Q CB -0.303 28.383 28.738 -0.088 0.000 0.898 34 Q HN 0.668 nan 8.270 nan 0.000 0.426 35 K N -0.196 120.184 120.400 -0.033 0.000 2.057 35 K HA -0.182 4.137 4.320 -0.002 0.000 0.207 35 K C 2.060 178.613 176.600 -0.078 0.000 1.049 35 K CA 1.438 57.699 56.287 -0.044 0.000 0.931 35 K CB -0.119 32.345 32.500 -0.059 0.000 0.714 35 K HN -0.015 nan 8.250 nan 0.000 0.440 36 K N 1.023 121.359 120.400 -0.107 0.000 2.097 36 K HA -0.121 4.197 4.320 -0.002 0.000 0.205 36 K C 1.743 178.164 176.600 -0.298 0.000 1.050 36 K CA 1.057 57.196 56.287 -0.246 0.000 0.938 36 K CB -0.449 31.914 32.500 -0.228 0.000 0.718 36 K HN 0.048 nan 8.250 nan 0.000 0.442 37 F N 1.666 121.494 119.950 -0.204 0.000 2.102 37 F HA -0.114 4.412 4.527 -0.002 0.000 0.298 37 F C 1.694 177.475 175.800 -0.030 0.000 1.105 37 F CA 1.798 59.762 58.000 -0.060 0.000 1.239 37 F CB -0.123 38.858 39.000 -0.032 0.000 0.991 37 F HN 0.154 nan 8.300 nan 0.000 0.474 38 E N -0.161 120.029 120.200 -0.017 0.000 2.153 38 E HA -0.260 4.089 4.350 -0.002 0.000 0.194 38 E C 2.165 178.689 176.600 -0.126 0.000 0.988 38 E CA 1.217 57.565 56.400 -0.086 0.000 0.811 38 E CB -0.292 29.410 29.700 0.004 0.000 0.746 38 E HN 0.603 nan 8.360 nan 0.000 0.466 39 E N 0.127 120.228 120.200 -0.164 0.000 2.051 39 E HA -0.218 4.131 4.350 -0.002 0.000 0.192 39 E C 1.620 178.163 176.600 -0.095 0.000 0.991 39 E CA 1.036 57.340 56.400 -0.160 0.000 0.799 39 E CB -0.034 29.525 29.700 -0.235 0.000 0.748 39 E HN 0.274 nan 8.360 nan 0.000 0.449 40 Y N 1.218 121.463 120.300 -0.090 0.000 2.165 40 Y HA -0.195 4.353 4.550 -0.002 0.000 0.286 40 Y C 2.463 178.283 175.900 -0.133 0.000 1.155 40 Y CA 1.324 59.368 58.100 -0.094 0.000 1.164 40 Y CB -0.809 37.589 38.460 -0.104 0.000 0.978 40 Y HN 0.164 nan 8.280 nan 0.000 0.513 41 Q N -0.295 119.447 119.800 -0.097 0.000 2.084 41 Q HA -0.213 4.125 4.340 -0.002 0.000 0.202 41 Q C 2.250 178.229 176.000 -0.035 0.000 0.978 41 Q CA 1.381 57.108 55.803 -0.126 0.000 0.844 41 Q CB -0.325 28.275 28.738 -0.231 0.000 0.898 41 Q HN 0.515 nan 8.270 nan 0.000 0.426 42 N N 0.882 119.564 118.700 -0.031 0.000 2.142 42 N HA -0.160 4.579 4.740 -0.002 0.000 0.186 42 N C 1.398 176.917 175.510 0.015 0.000 1.023 42 N CA 1.011 54.054 53.050 -0.012 0.000 0.852 42 N CB 0.180 38.654 38.487 -0.022 0.000 0.998 42 N HN 0.177 nan 8.380 nan 0.000 0.424 43 K N 0.568 120.995 120.400 0.045 0.000 2.057 43 K HA -0.086 4.233 4.320 -0.002 0.000 0.207 43 K C 2.260 178.908 176.600 0.080 0.000 1.049 43 K CA 0.902 57.231 56.287 0.071 0.000 0.931 43 K CB -0.112 32.459 32.500 0.118 0.000 0.714 43 K HN 0.206 nan 8.250 nan 0.000 0.440 44 L N 0.471 121.749 121.223 0.093 0.000 2.056 44 L HA -0.171 4.168 4.340 -0.002 0.000 0.207 44 L C 2.598 179.528 176.870 0.101 0.000 1.078 44 L CA 1.237 56.152 54.840 0.126 0.000 0.749 44 L CB -0.520 41.615 42.059 0.128 0.000 0.901 44 L HN 0.187 nan 8.230 nan 0.000 0.433 45 A N -0.238 122.612 122.820 0.049 0.000 1.930 45 A HA -0.170 4.148 4.320 -0.002 0.000 0.217 45 A C 2.096 179.662 177.584 -0.030 0.000 1.175 45 A CA 1.499 53.542 52.037 0.011 0.000 0.627 45 A CB -0.498 18.501 19.000 -0.002 0.000 0.815 45 A HN 0.402 nan 8.150 nan 0.000 0.443 46 N N -0.076 118.613 118.700 -0.018 0.000 2.084 46 N HA -0.149 4.590 4.740 -0.002 0.000 0.190 46 N C 1.677 177.147 175.510 -0.066 0.000 1.030 46 N CA 1.568 54.594 53.050 -0.040 0.000 0.849 46 N CB -0.524 37.952 38.487 -0.019 0.000 1.012 46 N HN 0.424 nan 8.380 nan 0.000 0.423 47 L N 1.035 122.239 121.223 -0.031 0.000 1.989 47 L HA -0.143 4.196 4.340 -0.002 0.000 0.211 47 L C 2.461 179.188 176.870 -0.239 0.000 1.071 47 L CA 1.877 56.682 54.840 -0.058 0.000 0.749 47 L CB -1.286 40.819 42.059 0.077 0.000 0.890 47 L HN 0.114 nan 8.230 nan 0.000 0.431 48 S N -0.736 114.814 115.700 -0.250 0.000 2.368 48 S HA -0.296 4.173 4.470 -0.002 0.000 0.225 48 S C 2.231 176.543 174.600 -0.480 0.000 1.030 48 S CA 1.721 59.582 58.200 -0.565 0.000 0.999 48 S CB -0.515 62.502 63.200 -0.305 0.000 0.844 48 S HN 0.597 nan 8.310 nan 0.000 0.459 49 K N 0.520 120.748 120.400 -0.286 0.000 2.009 49 K HA -0.109 4.209 4.320 -0.002 0.000 0.210 49 K C 2.121 178.581 176.600 -0.235 0.000 1.049 49 K CA 2.014 58.159 56.287 -0.235 0.000 0.929 49 K CB -0.457 31.953 32.500 -0.151 0.000 0.714 49 K HN 0.522 nan 8.250 nan 0.000 0.440 50 I N 1.133 121.577 120.570 -0.210 0.000 2.226 50 I HA -0.275 3.894 4.170 -0.002 0.000 0.245 50 I C 2.218 178.196 176.117 -0.232 0.000 1.100 50 I CA 0.641 61.833 61.300 -0.181 0.000 1.374 50 I CB -0.212 37.708 38.000 -0.132 0.000 1.057 50 I HN 0.229 nan 8.210 nan 0.000 0.413 51 I N 0.600 120.964 120.570 -0.343 0.000 2.179 51 I HA -0.244 3.924 4.170 -0.002 0.000 0.242 51 I C 2.652 178.545 176.117 -0.373 0.000 1.088 51 I CA 1.585 62.650 61.300 -0.392 0.000 1.357 51 I CB -1.276 36.339 38.000 -0.642 0.000 1.051 51 I HN 0.163 nan 8.210 nan 0.000 0.409 52 R N 0.919 121.166 120.500 -0.423 0.000 2.066 52 R HA -0.112 4.227 4.340 -0.002 0.000 0.232 52 R C 2.139 178.301 176.300 -0.229 0.000 1.131 52 R CA 1.066 56.962 56.100 -0.340 0.000 0.955 52 R CB -0.424 29.660 30.300 -0.359 0.000 0.851 52 R HN 0.418 nan 8.270 nan 0.000 0.432 53 E N -0.100 119.980 120.200 -0.199 0.000 2.338 53 E HA -0.052 4.296 4.350 -0.002 0.000 0.197 53 E C 0.318 176.845 176.600 -0.121 0.000 1.007 53 E CA 0.564 56.878 56.400 -0.143 0.000 0.849 53 E CB 0.092 29.717 29.700 -0.124 0.000 0.774 53 E HN 0.300 nan 8.360 nan 0.000 0.506 54 N N 0.451 119.070 118.700 -0.135 0.000 2.282 54 N HA 0.043 4.782 4.740 -0.002 0.000 0.240 54 N C 0.430 175.877 175.510 -0.106 0.000 1.182 54 N CA 0.074 53.060 53.050 -0.107 0.000 0.874 54 N CB 0.691 39.119 38.487 -0.099 0.000 1.126 54 N HN 0.212 nan 8.380 nan 0.000 0.516 55 E N 0.618 120.745 120.200 -0.123 0.000 2.110 55 E HA -0.114 4.234 4.350 -0.002 0.000 0.193 55 E C 1.876 178.428 176.600 -0.080 0.000 0.988 55 E CA 1.048 57.376 56.400 -0.120 0.000 0.804 55 E CB -0.037 29.578 29.700 -0.140 0.000 0.745 55 E HN 0.313 nan 8.360 nan 0.000 0.458 56 G N 0.865 109.625 108.800 -0.066 0.000 2.479 56 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.220 56 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.220 56 G C 1.057 175.934 174.900 -0.039 0.000 1.115 56 G CA 0.895 45.968 45.100 -0.046 0.000 0.757 56 G HN 0.220 nan 8.290 nan 0.000 0.560 57 N N -0.619 118.054 118.700 -0.045 0.000 2.200 57 N HA 0.214 4.952 4.740 -0.002 0.000 0.224 57 N C -0.548 174.941 175.510 -0.035 0.000 1.179 57 N CA -0.128 52.901 53.050 -0.036 0.000 0.877 57 N CB 0.929 39.395 38.487 -0.036 0.000 1.072 57 N HN 0.275 nan 8.380 nan 0.000 0.519 58 E N 0.109 120.284 120.200 -0.042 0.000 2.158 58 E HA 0.219 4.567 4.350 -0.002 0.000 0.271 58 E C 0.427 177.015 176.600 -0.019 0.000 0.911 58 E CA -0.444 55.934 56.400 -0.036 0.000 0.767 58 E CB 2.301 31.965 29.700 -0.059 0.000 1.120 58 E HN -0.111 nan 8.360 nan 0.000 0.405 59 V N 1.702 121.615 119.914 -0.002 0.000 2.307 59 V HA -0.140 3.979 4.120 -0.002 0.000 0.245 59 V C 0.518 176.627 176.094 0.026 0.000 1.045 59 V CA 1.408 63.715 62.300 0.012 0.000 1.024 59 V CB 0.078 31.912 31.823 0.018 0.000 0.651 59 V HN 0.528 nan 8.190 nan 0.000 0.449 60 S N -0.637 115.083 115.700 0.035 0.000 2.216 60 S HA 0.353 4.822 4.470 -0.002 0.000 0.156 60 S C -2.022 172.621 174.600 0.071 0.000 1.665 60 S CA -0.634 57.608 58.200 0.070 0.000 1.262 60 S CB 1.548 64.802 63.200 0.090 0.000 1.207 60 S HN 0.227 nan 8.310 nan 0.000 0.427 61 P HA -0.067 nan 4.420 nan 0.000 0.216 61 P C 0.779 178.085 177.300 0.009 0.000 1.150 61 P CA 1.038 64.088 63.100 -0.082 0.000 0.837 61 P CB 0.078 31.629 31.700 -0.248 0.000 0.786 62 W N 0.021 121.400 121.300 0.132 0.000 2.363 62 W HA -0.113 4.546 4.660 -0.002 0.000 0.296 62 W C 2.583 179.186 176.519 0.141 0.000 1.212 62 W CA 0.754 58.205 57.345 0.175 0.000 1.260 62 W CB -0.802 28.721 29.460 0.105 0.000 1.131 62 W HN 0.033 nan 8.180 nan 0.000 0.530 63 Q N -0.172 119.816 119.800 0.314 0.000 2.167 63 Q HA -0.208 4.131 4.340 -0.002 0.000 0.202 63 Q C 1.913 178.014 176.000 0.169 0.000 0.970 63 Q CA 1.431 57.352 55.803 0.197 0.000 0.855 63 Q CB -0.242 28.580 28.738 0.139 0.000 0.911 63 Q HN 0.149 nan 8.270 nan 0.000 0.438 64 E N 0.121 120.412 120.200 0.152 0.000 2.106 64 E HA -0.183 4.166 4.350 -0.002 0.000 0.192 64 E C 1.304 178.019 176.600 0.191 0.000 0.984 64 E CA 0.976 57.445 56.400 0.114 0.000 0.806 64 E CB -0.179 29.546 29.700 0.041 0.000 0.750 64 E HN 0.410 nan 8.360 nan 0.000 0.458 65 W N 1.695 123.008 121.300 0.022 0.000 2.381 65 W HA -0.071 4.588 4.660 -0.002 0.000 0.301 65 W C 1.629 178.165 176.519 0.028 0.000 1.205 65 W CA 1.623 58.983 57.345 0.024 0.000 1.285 65 W CB -0.518 28.971 29.460 0.048 0.000 1.133 65 W HN 0.187 nan 8.180 nan 0.000 0.521 66 E N -0.388 119.952 120.200 0.232 0.000 2.077 66 E HA -0.258 4.091 4.350 -0.002 0.000 0.193 66 E C 2.088 178.708 176.600 0.033 0.000 0.989 66 E CA 1.239 57.655 56.400 0.027 0.000 0.800 66 E CB -0.691 29.012 29.700 0.005 0.000 0.746 66 E HN 0.198 nan 8.360 nan 0.000 0.452 67 N N 0.973 119.727 118.700 0.090 0.000 2.036 67 N HA -0.174 4.565 4.740 -0.002 0.000 0.195 67 N C 2.018 177.585 175.510 0.096 0.000 1.037 67 N CA 1.891 54.993 53.050 0.086 0.000 0.855 67 N CB -0.352 38.188 38.487 0.089 0.000 1.033 67 N HN 0.190 nan 8.380 nan 0.000 0.423 68 G N 1.528 110.407 108.800 0.131 0.000 2.402 68 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.216 68 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.216 68 G C 1.804 176.787 174.900 0.139 0.000 1.162 68 G CA 1.029 46.212 45.100 0.139 0.000 0.777 68 G HN 0.460 nan 8.290 nan 0.000 0.539 69 L N -0.331 120.965 121.223 0.122 0.000 2.046 69 L HA 0.096 4.434 4.340 -0.002 0.000 0.208 69 L C 2.561 179.474 176.870 0.071 0.000 1.077 69 L CA 1.776 56.647 54.840 0.050 0.000 0.747 69 L CB -0.648 41.342 42.059 -0.116 0.000 0.896 69 L HN 0.038 nan 8.230 nan 0.000 0.432 70 R N -0.503 120.027 120.500 0.049 0.000 2.120 70 R HA -0.105 4.233 4.340 -0.002 0.000 0.234 70 R C 2.349 178.761 176.300 0.187 0.000 1.123 70 R CA 1.414 57.605 56.100 0.153 0.000 0.975 70 R CB -0.387 29.982 30.300 0.114 0.000 0.866 70 R HN 0.560 nan 8.270 nan 0.000 0.446 71 Q N 0.450 120.336 119.800 0.143 0.000 2.083 71 Q HA -0.034 4.305 4.340 -0.002 0.000 0.198 71 Q C 2.224 178.315 176.000 0.151 0.000 0.969 71 Q CA 1.132 57.017 55.803 0.137 0.000 0.838 71 Q CB -0.079 28.725 28.738 0.110 0.000 0.900 71 Q HN 0.396 nan 8.270 nan 0.000 0.436 72 I N -0.212 120.452 120.570 0.156 0.000 2.179 72 I HA -0.301 3.868 4.170 -0.002 0.000 0.242 72 I C 2.244 178.458 176.117 0.162 0.000 1.088 72 I CA 1.232 62.624 61.300 0.153 0.000 1.357 72 I CB -0.385 37.702 38.000 0.144 0.000 1.051 72 I HN 0.098 nan 8.210 nan 0.000 0.409 73 Y N 1.815 122.164 120.300 0.082 0.000 2.224 73 Y HA -0.286 4.263 4.550 -0.002 0.000 0.289 73 Y C 2.594 178.547 175.900 0.088 0.000 1.146 73 Y CA 1.696 59.853 58.100 0.095 0.000 1.182 73 Y CB -0.289 38.310 38.460 0.232 0.000 0.983 73 Y HN 0.038 nan 8.280 nan 0.000 0.524 74 K N 0.896 121.374 120.400 0.130 0.000 2.032 74 K HA -0.215 4.103 4.320 -0.002 0.000 0.209 74 K C 1.240 177.919 176.600 0.132 0.000 1.048 74 K CA 1.330 57.666 56.287 0.082 0.000 0.927 74 K CB -0.386 32.216 32.500 0.169 0.000 0.712 74 K HN 0.415 nan 8.250 nan 0.000 0.441 78 Y N 2.374 122.678 120.300 0.007 0.000 2.207 78 Y HA -0.262 4.287 4.550 -0.002 0.000 0.287 78 Y C 2.168 178.121 175.900 0.087 0.000 1.156 78 Y CA 1.969 60.095 58.100 0.044 0.000 1.182 78 Y CB -0.214 38.252 38.460 0.010 0.000 0.979 78 Y HN 0.243 nan 8.280 nan 0.000 0.521 79 D N -0.443 120.103 120.400 0.243 0.000 2.144 79 D HA -0.139 4.500 4.640 -0.002 0.000 0.200 79 D C 2.199 178.607 176.300 0.180 0.000 0.978 79 D CA 1.280 55.418 54.000 0.231 0.000 0.833 79 D CB -0.417 40.576 40.800 0.322 0.000 0.961 79 D HN 0.357 nan 8.370 nan 0.000 0.470 80 A N 0.141 123.001 122.820 0.066 0.000 1.872 80 A HA -0.105 4.214 4.320 -0.002 0.000 0.214 80 A C 2.051 179.453 177.584 -0.303 0.000 1.187 80 A CA 0.763 52.648 52.037 -0.253 0.000 0.614 80 A CB -0.998 17.684 19.000 -0.531 0.000 0.826 80 A HN 0.116 nan 8.150 nan 0.000 0.442 81 F N 0.953 120.770 119.950 -0.223 0.000 2.120 81 F HA -0.235 4.291 4.527 -0.002 0.000 0.300 81 F C 2.157 177.912 175.800 -0.076 0.000 1.095 81 F CA 1.927 59.830 58.000 -0.162 0.000 1.249 81 F CB -0.376 38.544 39.000 -0.133 0.000 0.995 81 F HN 0.219 nan 8.300 nan 0.000 0.480 82 D N -0.000 120.493 120.400 0.156 0.000 2.084 82 D HA -0.165 4.474 4.640 -0.002 0.000 0.194 82 D C 2.351 178.687 176.300 0.061 0.000 0.990 82 D CA 1.605 55.671 54.000 0.109 0.000 0.826 82 D CB -0.809 40.062 40.800 0.119 0.000 0.971 82 D HN 0.234 nan 8.370 nan 0.000 0.453 83 A N 0.334 123.189 122.820 0.058 0.000 1.969 83 A HA -0.065 4.254 4.320 -0.002 0.000 0.218 83 A C 2.212 179.800 177.584 0.007 0.000 1.169 83 A CA 0.834 52.917 52.037 0.077 0.000 0.635 83 A CB -0.565 18.573 19.000 0.229 0.000 0.810 83 A HN 0.236 nan 8.150 nan 0.000 0.445 84 L N -1.209 119.955 121.223 -0.100 0.000 2.591 84 L HA 0.203 4.542 4.340 -0.002 0.000 0.228 84 L C 1.527 178.354 176.870 -0.072 0.000 1.133 84 L CA 0.421 55.180 54.840 -0.134 0.000 0.880 84 L CB -0.291 41.593 42.059 -0.291 0.000 1.033 84 L HN 0.548 nan 8.230 nan 0.000 0.450 85 G N 1.023 109.809 108.800 -0.023 0.000 2.221 85 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.265 85 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.265 85 G C -0.058 174.852 174.900 0.016 0.000 1.041 85 G CA 0.139 45.244 45.100 0.008 0.000 0.807 85 G HN 0.142 nan 8.290 nan 0.000 0.502 86 V N 0.187 120.119 119.914 0.030 0.000 2.459 86 V HA 0.525 4.644 4.120 -0.002 0.000 0.295 86 V C 0.764 176.997 176.094 0.232 0.000 1.029 86 V CA -0.597 61.754 62.300 0.085 0.000 0.874 86 V CB 1.828 33.639 31.823 -0.020 0.000 0.985 86 V HN 0.530 nan 8.190 nan 0.000 0.438 90 K N -1.224 119.144 120.400 -0.053 0.000 2.209 90 K HA -0.018 4.300 4.320 -0.002 0.000 0.204 90 K C 0.439 177.015 176.600 -0.040 0.000 1.048 90 K CA 1.735 57.997 56.287 -0.042 0.000 0.940 90 K CB -1.105 31.384 32.500 -0.017 0.000 0.729 90 K HN 0.701 nan 8.250 nan 0.000 0.451 94 V N 2.165 121.851 119.914 -0.380 0.000 2.623 94 V HA 0.415 4.533 4.120 -0.002 0.000 0.304 94 V C -0.954 174.777 176.094 -0.606 0.000 1.054 94 V CA -0.725 61.348 62.300 -0.377 0.000 0.882 94 V CB 1.828 33.540 31.823 -0.185 0.000 1.002 94 V HN 0.583 nan 8.190 nan 0.000 0.424 95 H N 3.767 122.442 119.070 -0.657 0.000 2.589 95 H HA 0.433 4.988 4.556 -0.002 0.000 0.351 95 H C -1.447 173.541 175.328 -0.566 0.000 1.074 95 H CA -0.511 55.162 56.048 -0.624 0.000 1.203 95 H CB 2.389 31.639 29.762 -0.854 0.000 1.558 95 H HN 0.513 nan 8.280 nan 0.000 0.522 96 F N 2.186 122.039 119.950 -0.162 0.000 2.371 96 F HA 0.400 4.926 4.527 -0.002 0.000 0.363 96 F C 0.270 176.081 175.800 0.018 0.000 1.122 96 F CA -0.581 57.367 58.000 -0.086 0.000 1.129 96 F CB 0.625 39.582 39.000 -0.071 0.000 1.173 96 F HN 0.562 nan 8.300 nan 0.000 0.489 97 A N 3.745 126.767 122.820 0.336 0.000 2.306 97 A HA 0.793 5.112 4.320 -0.002 0.000 0.314 97 A C 0.301 178.037 177.584 0.253 0.000 1.164 97 A CA 0.225 52.448 52.037 0.309 0.000 0.822 97 A CB 0.249 19.453 19.000 0.340 0.000 1.130 97 A HN 1.501 nan 8.150 nan 0.000 0.496 98 G N -0.197 108.688 108.800 0.141 0.000 2.629 98 G HA2 0.305 4.264 3.960 -0.002 0.000 0.686 98 G HA3 0.305 4.264 3.960 -0.002 0.000 0.686 98 G C -0.219 174.678 174.900 -0.004 0.000 1.232 98 G CA -0.133 45.003 45.100 0.059 0.000 0.803 98 G HN 1.838 nan 8.290 nan 0.000 0.638 99 S N -0.178 115.479 115.700 -0.073 0.000 2.457 99 S HA 0.502 4.971 4.470 -0.002 0.000 0.289 99 S C 1.402 175.865 174.600 -0.228 0.000 1.163 99 S CA 0.037 58.150 58.200 -0.145 0.000 1.078 99 S CB 1.318 64.417 63.200 -0.169 0.000 0.987 99 S HN 1.704 nan 8.310 nan 0.000 0.482 100 L N 6.431 127.499 121.223 -0.257 0.000 2.056 100 L HA 0.158 4.497 4.340 -0.002 0.000 0.207 100 L C 2.477 179.016 176.870 -0.552 0.000 1.078 100 L CA 2.477 57.129 54.840 -0.314 0.000 0.749 100 L CB -1.304 40.619 42.059 -0.226 0.000 0.901 100 L HN 0.881 nan 8.230 nan 0.000 0.433 101 A N -0.695 121.575 122.820 -0.918 0.000 2.032 101 A HA -0.251 4.067 4.320 -0.002 0.000 0.221 101 A C 2.156 179.277 177.584 -0.771 0.000 1.165 101 A CA 2.117 53.205 52.037 -1.583 0.000 0.645 101 A CB -0.500 17.559 19.000 -1.567 0.000 0.807 101 A HN 0.576 nan 8.150 nan 0.000 0.453 102 K N -0.879 119.224 120.400 -0.494 0.000 2.358 102 K HA 0.422 4.740 4.320 -0.002 0.000 0.197 102 K C 1.808 178.221 176.600 -0.311 0.000 1.025 102 K CA 0.406 56.497 56.287 -0.328 0.000 1.104 102 K CB 0.212 32.568 32.500 -0.241 0.000 0.855 102 K HN 0.369 nan 8.250 nan 0.000 0.531 103 A N 1.738 124.341 122.820 -0.360 0.000 1.883 103 A HA -0.247 4.071 4.320 -0.002 0.000 0.217 103 A C 2.060 179.222 177.584 -0.703 0.000 1.186 103 A CA 1.412 53.177 52.037 -0.454 0.000 0.624 103 A CB -0.335 18.442 19.000 -0.371 0.000 0.822 103 A HN 0.291 nan 8.150 nan 0.000 0.444 104 Q N -0.905 118.561 119.800 -0.558 0.000 2.119 104 Q HA -0.052 4.287 4.340 -0.002 0.000 0.201 104 Q C 2.312 178.148 176.000 -0.274 0.000 0.972 104 Q CA 1.165 56.693 55.803 -0.459 0.000 0.847 104 Q CB -0.350 28.288 28.738 -0.167 0.000 0.903 104 Q HN 0.686 nan 8.270 nan 0.000 0.433 105 A N 0.860 123.551 122.820 -0.214 0.000 2.121 105 A HA -0.108 4.210 4.320 -0.002 0.000 0.218 105 A C 1.894 179.397 177.584 -0.136 0.000 1.154 105 A CA 1.608 53.561 52.037 -0.141 0.000 0.679 105 A CB -0.302 18.623 19.000 -0.125 0.000 0.795 105 A HN 0.447 nan 8.150 nan 0.000 0.458 106 T N -4.101 110.343 114.554 -0.183 0.000 3.182 106 T HA 0.391 4.740 4.350 -0.002 0.000 0.277 106 T C 0.004 174.626 174.700 -0.130 0.000 1.013 106 T CA 0.406 62.423 62.100 -0.138 0.000 0.900 106 T CB -0.037 68.752 68.868 -0.132 0.000 1.098 106 T HN 0.362 nan 8.240 nan 0.000 0.543 107 E N 0.614 120.710 120.200 -0.173 0.000 2.539 107 E HA -0.282 4.067 4.350 -0.002 0.000 0.253 107 E C -0.299 176.317 176.600 0.027 0.000 1.145 107 E CA 0.831 57.190 56.400 -0.068 0.000 0.738 107 E CB -2.795 26.921 29.700 0.027 0.000 1.308 107 E HN 0.780 nan 8.360 nan 0.000 0.409 108 Y N -3.840 116.415 120.300 -0.074 0.000 4.907 108 Y HA -0.351 4.198 4.550 -0.002 0.000 0.246 108 Y C 1.852 177.702 175.900 -0.084 0.000 0.968 108 Y CA 1.055 59.096 58.100 -0.099 0.000 1.961 108 Y CB -2.357 36.001 38.460 -0.171 0.000 1.487 108 Y HN 0.450 nan 8.280 nan 0.000 0.575 109 S N -1.257 114.453 115.700 0.017 0.000 2.507 109 S HA -0.094 4.374 4.470 -0.002 0.000 0.235 109 S C 1.317 175.913 174.600 -0.008 0.000 0.988 109 S CA 1.324 59.526 58.200 0.002 0.000 0.944 109 S CB 0.121 63.312 63.200 -0.014 0.000 0.762 109 S HN 0.455 nan 8.310 nan 0.000 0.526 110 D N 1.028 121.418 120.400 -0.017 0.000 2.366 110 D HA 0.269 4.908 4.640 -0.002 0.000 0.205 110 D C 0.355 176.668 176.300 0.022 0.000 1.022 110 D CA 0.054 54.044 54.000 -0.016 0.000 0.868 110 D CB -0.016 40.757 40.800 -0.045 0.000 0.953 110 D HN 0.409 nan 8.370 nan 0.000 0.514 111 L N 1.366 122.624 121.223 0.057 0.000 2.455 111 L HA 0.188 4.527 4.340 -0.002 0.000 0.272 111 L C 0.048 176.963 176.870 0.076 0.000 1.174 111 L CA 0.223 55.145 54.840 0.137 0.000 0.869 111 L CB 0.426 42.613 42.059 0.212 0.000 1.130 111 L HN -0.177 nan 8.230 nan 0.000 0.474 112 D N 2.707 123.142 120.400 0.060 0.000 2.763 112 D HA 0.348 4.987 4.640 -0.002 0.000 0.235 112 D C -0.693 175.468 176.300 -0.232 0.000 1.334 112 D CA -0.412 53.558 54.000 -0.049 0.000 0.950 112 D CB 1.879 42.711 40.800 0.052 0.000 1.433 112 D HN 0.514 nan 8.370 nan 0.000 0.580 113 A N 4.378 126.801 122.820 -0.661 0.000 2.805 113 A HA 0.464 4.783 4.320 -0.002 0.000 0.301 113 A C -0.023 177.338 177.584 -0.371 0.000 1.557 113 A CA -0.582 50.917 52.037 -0.895 0.000 1.254 113 A CB -1.190 17.105 19.000 -1.174 0.000 1.114 113 A HN 0.432 nan 8.150 nan 0.000 0.553 114 F N 1.130 120.936 119.950 -0.239 0.000 2.371 114 F HA 0.685 5.211 4.527 -0.002 0.000 0.329 114 F C -0.298 175.389 175.800 -0.189 0.000 1.107 114 F CA -1.291 56.597 58.000 -0.187 0.000 1.137 114 F CB 0.696 39.628 39.000 -0.114 0.000 1.214 114 F HN 0.048 nan 8.300 nan 0.000 0.536 115 V N 4.219 124.084 119.914 -0.082 0.000 2.448 115 V HA 0.428 4.547 4.120 -0.002 0.000 0.295 115 V C -0.010 176.081 176.094 -0.006 0.000 1.025 115 V CA -0.802 61.361 62.300 -0.229 0.000 0.859 115 V CB 1.360 32.863 31.823 -0.533 0.000 0.988 115 V HN 0.706 nan 8.190 nan 0.000 0.431 116 I N 5.569 126.155 120.570 0.027 0.000 2.378 116 I HA 0.642 4.810 4.170 -0.002 0.000 0.291 116 I C -0.273 175.864 176.117 0.034 0.000 0.992 116 I CA -0.909 60.443 61.300 0.087 0.000 1.154 116 I CB 1.930 40.021 38.000 0.152 0.000 1.315 116 I HN 0.503 nan 8.210 nan 0.000 0.448 117 V N 2.412 122.347 119.914 0.035 0.000 2.815 117 V HA 0.537 4.655 4.120 -0.002 0.000 0.314 117 V C 0.649 176.762 176.094 0.031 0.000 1.064 117 V CA -0.813 61.503 62.300 0.027 0.000 0.952 117 V CB 2.033 33.876 31.823 0.032 0.000 1.020 117 V HN 0.715 nan 8.190 nan 0.000 0.439 118 K N 2.562 122.977 120.400 0.025 0.000 2.057 118 K HA 0.070 4.389 4.320 -0.002 0.000 0.206 118 K C 0.452 177.066 176.600 0.024 0.000 1.050 118 K CA 1.678 57.980 56.287 0.024 0.000 0.935 118 K CB -0.333 32.178 32.500 0.018 0.000 0.715 118 K HN 0.928 nan 8.250 nan 0.000 0.439 119 N N -0.182 118.533 118.700 0.025 0.000 2.229 119 N HA 0.157 4.896 4.740 -0.002 0.000 0.298 119 N C -0.714 174.812 175.510 0.026 0.000 1.114 119 N CA -0.608 52.456 53.050 0.024 0.000 0.776 119 N CB 1.969 40.468 38.487 0.021 0.000 1.501 119 N HN -0.096 nan 8.380 nan 0.000 0.474 120 D N 0.560 120.974 120.400 0.024 0.000 2.178 120 D HA -0.201 4.438 4.640 -0.002 0.000 0.201 120 D C 1.545 177.859 176.300 0.025 0.000 0.980 120 D CA 0.974 54.988 54.000 0.023 0.000 0.842 120 D CB 0.242 41.054 40.800 0.020 0.000 0.948 120 D HN 0.674 nan 8.370 nan 0.000 0.472 121 E N 1.834 122.048 120.200 0.024 0.000 2.147 121 E HA -0.234 4.115 4.350 -0.002 0.000 0.199 121 E C 0.969 177.588 176.600 0.032 0.000 1.005 121 E CA 1.269 57.684 56.400 0.025 0.000 0.810 121 E CB -0.075 29.638 29.700 0.022 0.000 0.736 121 E HN 0.215 nan 8.360 nan 0.000 0.460 122 D N 0.525 120.947 120.400 0.037 0.000 2.264 122 D HA -0.085 4.553 4.640 -0.002 0.000 0.208 122 D C 2.139 178.477 176.300 0.064 0.000 0.966 122 D CA 0.690 54.721 54.000 0.051 0.000 0.864 122 D CB -0.283 40.547 40.800 0.051 0.000 0.933 122 D HN 0.378 nan 8.370 nan 0.000 0.499 123 I N 1.057 121.657 120.570 0.051 0.000 2.226 123 I HA -0.266 3.902 4.170 -0.002 0.000 0.245 123 I C 2.260 178.408 176.117 0.052 0.000 1.100 123 I CA 1.070 62.401 61.300 0.053 0.000 1.374 123 I CB -0.160 37.861 38.000 0.034 0.000 1.057 123 I HN -0.059 nan 8.210 nan 0.000 0.413 124 K N 1.333 121.756 120.400 0.039 0.000 2.059 124 K HA -0.264 4.055 4.320 -0.002 0.000 0.212 124 K C 2.095 178.713 176.600 0.030 0.000 1.050 124 K CA 2.110 58.415 56.287 0.030 0.000 0.927 124 K CB -0.315 32.199 32.500 0.024 0.000 0.714 124 K HN 0.485 nan 8.250 nan 0.000 0.447 125 K N 0.413 120.839 120.400 0.044 0.000 2.243 125 K HA 0.015 4.334 4.320 -0.002 0.000 0.201 125 K C 1.870 178.500 176.600 0.049 0.000 1.051 125 K CA 0.753 57.065 56.287 0.041 0.000 0.970 125 K CB 0.170 32.705 32.500 0.058 0.000 0.755 125 K HN -0.111 nan 8.250 nan 0.000 0.465 126 V N 2.056 122.037 119.914 0.112 0.000 2.500 126 V HA -0.113 4.005 4.120 -0.002 0.000 0.243 126 V C 2.510 178.709 176.094 0.175 0.000 1.039 126 V CA 1.553 63.976 62.300 0.205 0.000 1.053 126 V CB -0.252 31.762 31.823 0.318 0.000 0.695 126 V HN 0.405 nan 8.190 nan 0.000 0.463 127 K N 0.716 121.193 120.400 0.128 0.000 2.063 127 K HA -0.197 4.121 4.320 -0.002 0.000 0.208 127 K C -0.351 176.282 176.600 0.054 0.000 1.048 127 K CA 1.996 58.352 56.287 0.116 0.000 0.928 127 K CB -1.035 31.503 32.500 0.062 0.000 0.713 127 K HN 0.376 nan 8.250 nan 0.000 0.442 128 P HA -0.117 nan 4.420 nan 0.000 0.218 128 P C 1.268 178.459 177.300 -0.182 0.000 1.149 128 P CA 0.892 63.947 63.100 -0.075 0.000 0.817 128 P CB 0.096 31.746 31.700 -0.083 0.000 0.785 129 V N -1.401 118.321 119.914 -0.321 0.000 2.295 129 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 129 V C 2.055 177.809 176.094 -0.568 0.000 1.049 129 V CA 1.800 63.718 62.300 -0.636 0.000 1.024 129 V CB -1.449 29.632 31.823 -1.237 0.000 0.648 129 V HN 0.007 nan 8.190 nan 0.000 0.447 130 F N 0.721 120.539 119.950 -0.219 0.000 2.293 130 F HA -0.110 4.415 4.527 -0.002 0.000 0.300 130 F C 2.192 177.959 175.800 -0.055 0.000 1.086 130 F CA 1.784 59.722 58.000 -0.103 0.000 1.375 130 F CB -0.448 38.530 39.000 -0.038 0.000 1.045 130 F HN 0.253 nan 8.300 nan 0.000 0.516 131 D N 0.011 120.447 120.400 0.061 0.000 2.123 131 D HA -0.114 4.525 4.640 -0.002 0.000 0.200 131 D C 2.258 178.571 176.300 0.021 0.000 0.976 131 D CA 1.183 55.210 54.000 0.045 0.000 0.831 131 D CB -0.139 40.675 40.800 0.023 0.000 0.974 131 D HN 0.100 nan 8.370 nan 0.000 0.469 132 A N 0.416 123.205 122.820 -0.051 0.000 1.883 132 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 132 A C 2.404 180.055 177.584 0.110 0.000 1.186 132 A CA 1.285 53.310 52.037 -0.019 0.000 0.624 132 A CB -1.058 17.795 19.000 -0.244 0.000 0.822 132 A HN 0.389 nan 8.150 nan 0.000 0.444 133 L N -0.301 120.922 121.223 0.000 0.000 2.042 133 L HA -0.243 4.095 4.340 -0.002 0.000 0.210 133 L C 2.336 179.306 176.870 0.167 0.000 1.076 133 L CA 1.366 56.265 54.840 0.099 0.000 0.749 133 L CB -0.620 41.422 42.059 -0.028 0.000 0.893 133 L HN 0.413 nan 8.230 nan 0.000 0.432 134 N N 0.044 118.827 118.700 0.140 0.000 2.149 134 N HA -0.173 4.566 4.740 -0.002 0.000 0.188 134 N C 1.559 177.136 175.510 0.112 0.000 1.019 134 N CA 1.143 54.267 53.050 0.122 0.000 0.857 134 N CB -0.525 38.017 38.487 0.091 0.000 0.997 134 N HN 0.346 nan 8.380 nan 0.000 0.426 135 N N 1.067 119.837 118.700 0.117 0.000 2.084 135 N HA -0.119 4.619 4.740 -0.002 0.000 0.190 135 N C 1.801 177.390 175.510 0.131 0.000 1.030 135 N CA 0.461 53.578 53.050 0.111 0.000 0.849 135 N CB -0.633 37.920 38.487 0.109 0.000 1.012 135 N HN 0.183 nan 8.380 nan 0.000 0.423 136 L N 1.161 122.488 121.223 0.173 0.000 2.012 136 L HA -0.108 4.230 4.340 -0.002 0.000 0.210 136 L C 2.163 179.160 176.870 0.212 0.000 1.073 136 L CA 1.528 56.478 54.840 0.184 0.000 0.748 136 L CB -1.008 41.168 42.059 0.196 0.000 0.891 136 L HN 0.153 nan 8.230 nan 0.000 0.431 137 C N -0.410 118.998 119.300 0.180 0.000 2.413 137 C HA -0.192 4.266 4.460 -0.002 0.000 0.276 137 C C 2.702 177.787 174.990 0.159 0.000 1.248 137 C CA 1.094 60.206 59.018 0.157 0.000 1.742 137 C CB -1.032 26.786 27.740 0.130 0.000 2.017 137 C HN 0.638 nan 8.230 nan 0.000 0.481 138 Q N -0.009 119.874 119.800 0.138 0.000 2.084 138 Q HA -0.201 4.138 4.340 -0.002 0.000 0.202 138 Q C 2.469 178.596 176.000 0.212 0.000 0.978 138 Q CA 1.297 57.193 55.803 0.155 0.000 0.844 138 Q CB -0.285 28.518 28.738 0.108 0.000 0.898 138 Q HN 0.629 nan 8.270 nan 0.000 0.426 139 R N 0.791 121.406 120.500 0.192 0.000 2.081 139 R HA -0.129 4.210 4.340 -0.002 0.000 0.235 139 R C 2.169 178.693 176.300 0.373 0.000 1.131 139 R CA 1.161 57.382 56.100 0.202 0.000 0.960 139 R CB -0.192 30.162 30.300 0.091 0.000 0.856 139 R HN 0.253 nan 8.270 nan 0.000 0.436 140 I N 0.203 121.031 120.570 0.430 0.000 2.208 140 I HA -0.311 3.857 4.170 -0.002 0.000 0.245 140 I C 2.188 178.441 176.117 0.228 0.000 1.097 140 I CA 1.257 62.743 61.300 0.309 0.000 1.363 140 I CB -0.369 37.730 38.000 0.165 0.000 1.051 140 I HN 0.187 nan 8.210 nan 0.000 0.413 141 F N 1.763 121.755 119.950 0.069 0.000 2.102 141 F HA -0.238 4.288 4.527 -0.002 0.000 0.298 141 F C 2.605 178.426 175.800 0.036 0.000 1.105 141 F CA 2.099 60.099 58.000 0.000 0.000 1.239 141 F CB -0.759 38.192 39.000 -0.082 0.000 0.991 141 F HN -0.058 nan 8.300 nan 0.000 0.474 142 T N 0.590 115.152 114.554 0.012 0.000 2.665 142 T HA -0.231 4.117 4.350 -0.002 0.000 0.268 142 T C 2.104 176.779 174.700 -0.043 0.000 1.035 142 T CA 1.696 63.759 62.100 -0.062 0.000 1.151 142 T CB -0.897 68.003 68.868 0.054 0.000 0.862 142 T HN 0.363 nan 8.240 nan 0.000 0.438 143 A N 1.484 124.353 122.820 0.081 0.000 2.119 143 A HA 0.181 4.500 4.320 -0.002 0.000 0.217 143 A C 1.606 179.219 177.584 0.047 0.000 1.153 143 A CA 0.664 52.772 52.037 0.119 0.000 0.692 143 A CB -0.481 18.709 19.000 0.317 0.000 0.799 143 A HN 0.553 nan 8.150 nan 0.000 0.458 144 S N 0.298 115.990 115.700 -0.013 0.000 2.614 144 S HA 0.187 4.655 4.470 -0.002 0.000 0.265 144 S C 0.048 174.628 174.600 -0.033 0.000 1.303 144 S CA -0.520 57.672 58.200 -0.012 0.000 1.000 144 S CB 0.391 63.587 63.200 -0.007 0.000 0.935 144 S HN 0.324 nan 8.310 nan 0.000 0.551 145 N N 1.512 120.239 118.700 0.046 0.000 2.415 145 N HA 0.106 4.844 4.740 -0.002 0.000 0.250 145 N C 0.610 176.155 175.510 0.058 0.000 1.127 145 N CA 0.071 53.162 53.050 0.067 0.000 0.945 145 N CB 0.385 38.974 38.487 0.171 0.000 1.196 145 N HN 0.722 nan 8.380 nan 0.000 0.499 146 Q N 2.776 122.549 119.800 -0.044 0.000 2.436 146 Q HA 0.072 4.411 4.340 -0.002 0.000 0.209 146 Q C 1.499 177.512 176.000 0.022 0.000 0.965 146 Q CA 0.504 56.290 55.803 -0.029 0.000 0.910 146 Q CB 0.224 28.873 28.738 -0.148 0.000 0.980 146 Q HN 0.718 nan 8.270 nan 0.000 0.491 147 I N -0.157 120.358 120.570 -0.092 0.000 2.300 147 I HA -0.261 3.907 4.170 -0.002 0.000 0.252 147 I C 0.128 176.055 176.117 -0.317 0.000 1.119 147 I CA 1.172 62.298 61.300 -0.289 0.000 1.384 147 I CB -0.043 37.622 38.000 -0.558 0.000 1.062 147 I HN 0.101 nan 8.210 nan 0.000 0.426 148 Y N -0.048 120.354 120.300 0.170 0.000 2.446 148 Y HA 0.409 4.958 4.550 -0.002 0.000 0.338 148 Y C -2.201 173.879 175.900 0.300 0.000 1.055 148 Y CA -3.789 54.455 58.100 0.241 0.000 1.101 148 Y CB -0.005 38.597 38.460 0.237 0.000 1.221 148 Y HN -0.225 nan 8.280 nan 0.000 0.460 149 P HA -0.029 nan 4.420 nan 0.000 0.267 149 P C -0.525 176.963 177.300 0.312 0.000 1.205 149 P CA 0.016 63.332 63.100 0.359 0.000 0.765 149 P CB 0.567 32.361 31.700 0.156 0.000 0.828 150 D N 5.372 126.001 120.400 0.382 0.000 2.352 150 D HA 0.076 4.715 4.640 -0.002 0.000 0.245 150 D C -1.365 174.986 176.300 0.084 0.000 1.224 150 D CA -2.222 51.901 54.000 0.205 0.000 0.879 150 D CB 0.667 41.576 40.800 0.181 0.000 1.057 150 D HN 0.165 nan 8.370 nan 0.000 0.491 151 P HA -0.073 nan 4.420 nan 0.000 0.225 151 P C 1.339 178.532 177.300 -0.180 0.000 1.148 151 P CA 0.770 63.696 63.100 -0.290 0.000 0.779 151 P CB -0.109 31.317 31.700 -0.456 0.000 0.780 152 I N -5.097 115.439 120.570 -0.057 0.000 3.883 152 I HA 0.389 4.558 4.170 -0.002 0.000 0.326 152 I C 1.022 177.141 176.117 0.003 0.000 1.283 152 I CA 0.012 61.305 61.300 -0.012 0.000 1.161 152 I CB -0.780 37.253 38.000 0.054 0.000 1.012 152 I HN -0.044 nan 8.210 nan 0.000 0.421 153 G N 2.130 110.892 108.800 -0.062 0.000 2.693 153 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.226 153 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.226 153 G C 0.130 174.765 174.900 -0.442 0.000 1.354 153 G CA 0.114 45.079 45.100 -0.224 0.000 0.873 153 G HN 0.275 nan 8.290 nan 0.000 0.562 154 I N 0.265 120.505 120.570 -0.550 0.000 2.681 154 I HA 0.167 4.336 4.170 -0.002 0.000 0.247 154 I C 0.961 176.955 176.117 -0.206 0.000 1.091 154 I CA 1.200 62.158 61.300 -0.571 0.000 1.442 154 I CB -0.129 37.404 38.000 -0.778 0.000 1.219 154 I HN 0.585 nan 8.210 nan 0.000 0.451 155 N N 0.496 119.114 118.700 -0.137 0.000 2.707 155 N HA 0.199 4.938 4.740 -0.002 0.000 0.249 155 N C -2.297 173.191 175.510 -0.037 0.000 1.299 155 N CA -1.398 51.628 53.050 -0.040 0.000 0.769 155 N CB 0.458 38.936 38.487 -0.015 0.000 1.236 155 N HN -0.034 nan 8.380 nan 0.000 0.524 156 P HA -0.029 nan 4.420 nan 0.000 0.231 156 P C -0.046 177.163 177.300 -0.151 0.000 1.168 156 P CA 0.460 63.489 63.100 -0.118 0.000 0.779 156 P CB 0.487 32.057 31.700 -0.216 0.000 0.844 157 S N 0.094 115.772 115.700 -0.038 0.000 2.400 157 S HA 0.261 4.729 4.470 -0.002 0.000 0.295 157 S C 0.983 175.575 174.600 -0.014 0.000 1.113 157 S CA -0.505 57.686 58.200 -0.014 0.000 1.064 157 S CB 0.041 63.354 63.200 0.188 0.000 0.990 157 S HN -0.031 nan 8.310 nan 0.000 0.502 158 R N 3.303 123.779 120.500 -0.040 0.000 2.144 158 R HA 0.415 4.753 4.340 -0.002 0.000 0.195 158 R C -0.161 176.124 176.300 -0.024 0.000 1.077 158 R CA 0.198 56.283 56.100 -0.023 0.000 1.120 158 R CB 0.180 30.465 30.300 -0.025 0.000 1.060 158 R HN 0.448 nan 8.270 nan 0.000 0.520 159 L N 1.522 122.734 121.223 -0.018 0.000 2.331 159 L HA 0.571 4.910 4.340 -0.002 0.000 0.275 159 L C -0.742 176.116 176.870 -0.019 0.000 1.022 159 L CA -0.795 54.032 54.840 -0.022 0.000 0.812 159 L CB 2.220 44.253 42.059 -0.044 0.000 1.257 159 L HN 0.109 nan 8.230 nan 0.000 0.435 160 I N 1.256 121.810 120.570 -0.027 0.000 2.607 160 I HA 0.819 4.987 4.170 -0.002 0.000 0.290 160 I C -0.569 175.546 176.117 -0.004 0.000 1.129 160 I CA 0.083 61.362 61.300 -0.034 0.000 1.042 160 I CB 1.925 39.886 38.000 -0.064 0.000 1.242 160 I HN 0.677 nan 8.210 nan 0.000 0.421 161 G N 3.401 112.211 108.800 0.016 0.000 2.441 161 G HA2 0.384 4.343 3.960 -0.002 0.000 0.294 161 G HA3 0.384 4.343 3.960 -0.002 0.000 0.294 161 G C -0.801 174.122 174.900 0.038 0.000 1.393 161 G CA -0.098 45.016 45.100 0.022 0.000 0.796 161 G HN 0.700 nan 8.290 nan 0.000 0.494 162 T N -1.025 113.551 114.554 0.037 0.000 2.802 162 T HA 0.423 4.771 4.350 -0.002 0.000 0.305 162 T C -1.294 173.438 174.700 0.055 0.000 1.053 162 T CA -0.461 61.665 62.100 0.044 0.000 1.058 162 T CB 1.490 70.381 68.868 0.038 0.000 0.988 162 T HN 0.147 nan 8.240 nan 0.000 0.539 163 P HA -0.086 nan 4.420 nan 0.000 0.216 163 P C 1.051 178.406 177.300 0.092 0.000 1.153 163 P CA 1.101 64.236 63.100 0.059 0.000 0.858 163 P CB -0.037 31.681 31.700 0.031 0.000 0.789 164 D N -0.972 119.478 120.400 0.083 0.000 2.117 164 D HA -0.145 4.494 4.640 -0.002 0.000 0.197 164 D C 1.614 177.989 176.300 0.126 0.000 0.987 164 D CA 1.093 55.168 54.000 0.126 0.000 0.829 164 D CB -0.815 40.034 40.800 0.081 0.000 0.961 164 D HN 0.127 nan 8.370 nan 0.000 0.460 165 D N 0.086 120.529 120.400 0.072 0.000 2.092 165 D HA -0.108 4.530 4.640 -0.002 0.000 0.193 165 D C 2.364 178.683 176.300 0.032 0.000 0.994 165 D CA 0.564 54.589 54.000 0.041 0.000 0.828 165 D CB -0.371 40.443 40.800 0.024 0.000 0.963 165 D HN 0.229 nan 8.370 nan 0.000 0.450 166 L N -0.295 120.950 121.223 0.038 0.000 2.056 166 L HA -0.135 4.203 4.340 -0.002 0.000 0.207 166 L C 2.413 179.303 176.870 0.033 0.000 1.078 166 L CA 0.650 55.484 54.840 -0.009 0.000 0.749 166 L CB -0.402 41.628 42.059 -0.049 0.000 0.901 166 L HN -0.035 nan 8.230 nan 0.000 0.433 167 F N 0.991 120.918 119.950 -0.039 0.000 2.126 167 F HA -0.026 4.500 4.527 -0.001 0.000 0.299 167 F C 1.848 177.657 175.800 0.016 0.000 1.096 167 F CA 0.550 58.548 58.000 -0.002 0.000 1.255 167 F CB -0.860 38.149 39.000 0.015 0.000 0.997 167 F HN -0.045 nan 8.300 nan 0.000 0.479 171 K N 0.862 121.102 120.400 -0.266 0.000 2.288 171 K HA -0.082 4.236 4.320 -0.002 0.000 0.201 171 K C 0.290 176.769 176.600 -0.202 0.000 1.048 171 K CA 1.480 57.569 56.287 -0.330 0.000 0.956 171 K CB 0.254 32.324 32.500 -0.715 0.000 0.746 171 K HN 0.244 nan 8.250 nan 0.000 0.461 172 D N 0.366 120.668 120.400 -0.163 0.000 2.342 172 D HA 0.129 4.767 4.640 -0.002 0.000 0.221 172 D C 0.622 176.880 176.300 -0.070 0.000 1.101 172 D CA 0.552 54.488 54.000 -0.107 0.000 0.837 172 D CB 0.437 41.178 40.800 -0.098 0.000 0.938 172 D HN 0.393 nan 8.370 nan 0.000 0.508 176 A N 1.117 123.910 122.820 -0.045 0.000 1.829 176 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 176 A C 0.942 178.503 177.584 -0.038 0.000 1.207 176 A CA 2.336 54.350 52.037 -0.038 0.000 0.622 176 A CB -0.262 18.716 19.000 -0.036 0.000 0.846 176 A HN 0.867 nan 8.150 nan 0.000 0.447 177 D N -0.464 119.908 120.400 -0.047 0.000 2.479 177 D HA 0.407 5.046 4.640 -0.002 0.000 0.247 177 D C 1.119 177.379 176.300 -0.067 0.000 1.119 177 D CA -0.257 53.715 54.000 -0.047 0.000 0.922 177 D CB 0.867 41.638 40.800 -0.048 0.000 1.014 177 D HN -0.016 nan 8.370 nan 0.000 0.510 178 V N 3.739 123.621 119.914 -0.054 0.000 2.236 178 V HA -0.314 3.805 4.120 -0.002 0.000 0.255 178 V C 2.294 178.285 176.094 -0.171 0.000 1.068 178 V CA 1.957 64.212 62.300 -0.076 0.000 1.044 178 V CB -0.335 31.507 31.823 0.032 0.000 0.653 178 V HN 0.594 nan 8.190 nan 0.000 0.448 179 E N -0.413 119.709 120.200 -0.130 0.000 2.106 179 E HA -0.163 4.185 4.350 -0.002 0.000 0.192 179 E C 2.337 178.827 176.600 -0.183 0.000 0.984 179 E CA 1.197 57.477 56.400 -0.200 0.000 0.806 179 E CB -0.297 29.357 29.700 -0.078 0.000 0.750 179 E HN 0.625 nan 8.360 nan 0.000 0.458 180 A N 1.003 123.750 122.820 -0.121 0.000 1.883 180 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 180 A C 2.406 179.917 177.584 -0.123 0.000 1.186 180 A CA 2.014 53.990 52.037 -0.103 0.000 0.624 180 A CB -0.888 18.067 19.000 -0.075 0.000 0.822 180 A HN 0.176 nan 8.150 nan 0.000 0.444 181 T N 0.498 114.966 114.554 -0.143 0.000 2.777 181 T HA 0.200 4.548 4.350 -0.002 0.000 0.266 181 T C 1.399 175.976 174.700 -0.206 0.000 1.040 181 T CA 0.818 62.825 62.100 -0.155 0.000 1.141 181 T CB -0.653 68.123 68.868 -0.153 0.000 0.868 181 T HN 0.702 nan 8.240 nan 0.000 0.444 185 I N 2.466 123.008 120.570 -0.046 0.000 2.202 185 I HA -0.017 4.152 4.170 -0.002 0.000 0.242 185 I C 2.396 178.543 176.117 0.051 0.000 1.091 185 I CA 1.414 62.696 61.300 -0.030 0.000 1.368 185 I CB -0.322 37.518 38.000 -0.267 0.000 1.058 185 I HN 0.281 nan 8.210 nan 0.000 0.410 186 L N 0.403 121.622 121.223 -0.006 0.000 2.079 186 L HA -0.203 4.135 4.340 -0.002 0.000 0.210 186 L C 2.331 179.229 176.870 0.046 0.000 1.081 186 L CA 1.997 56.844 54.840 0.012 0.000 0.752 186 L CB -0.741 41.310 42.059 -0.012 0.000 0.896 186 L HN 0.459 nan 8.230 nan 0.000 0.433 187 T N -4.140 110.447 114.554 0.055 0.000 3.163 187 T HA 0.106 4.454 4.350 -0.002 0.000 0.252 187 T C 0.812 175.576 174.700 0.107 0.000 1.056 187 T CA 0.005 62.145 62.100 0.066 0.000 0.947 187 T CB -0.244 68.648 68.868 0.040 0.000 1.016 187 T HN 0.272 nan 8.240 nan 0.000 0.554 188 S N 1.755 117.550 115.700 0.158 0.000 2.579 188 S HA 0.417 4.886 4.470 -0.002 0.000 0.275 188 S C -0.194 174.528 174.600 0.204 0.000 1.345 188 S CA -0.694 57.635 58.200 0.215 0.000 1.031 188 S CB 0.621 64.022 63.200 0.334 0.000 0.892 188 S HN 0.198 nan 8.310 nan 0.000 0.529 189 K N 1.967 122.488 120.400 0.202 0.000 2.207 189 K HA 0.546 4.865 4.320 -0.002 0.000 0.255 189 K C -2.804 173.897 176.600 0.168 0.000 0.941 189 K CA -2.598 53.801 56.287 0.187 0.000 0.825 189 K CB 1.302 33.885 32.500 0.138 0.000 1.119 189 K HN 0.489 nan 8.250 nan 0.000 0.430 190 P HA 0.123 nan 4.420 nan 0.000 0.280 190 P C 0.377 177.625 177.300 -0.087 0.000 1.244 190 P CA -0.256 62.778 63.100 -0.110 0.000 0.784 190 P CB 1.046 32.734 31.700 -0.021 0.000 0.913 191 V N 3.445 123.249 119.914 -0.184 0.000 2.672 191 V HA 0.055 4.174 4.120 -0.002 0.000 0.242 191 V C 1.261 177.312 176.094 -0.071 0.000 1.059 191 V CA 0.992 63.276 62.300 -0.027 0.000 1.081 191 V CB -0.311 31.556 31.823 0.074 0.000 0.752 191 V HN 0.419 nan 8.190 nan 0.000 0.472 192 L N 1.166 122.261 121.223 -0.214 0.000 2.334 192 L HA 0.418 4.757 4.340 -0.002 0.000 0.270 192 L C -2.091 174.610 176.870 -0.282 0.000 1.018 192 L CA -1.684 53.044 54.840 -0.186 0.000 0.811 192 L CB 1.155 43.069 42.059 -0.241 0.000 1.271 192 L HN 0.040 nan 8.230 nan 0.000 0.443 193 P HA 0.191 nan 4.420 nan 0.000 0.226 193 P C -0.850 176.277 177.300 -0.288 0.000 1.758 193 P CA -0.110 62.897 63.100 -0.155 0.000 0.896 193 P CB -0.036 31.699 31.700 0.058 0.000 1.784 194 R N -0.246 119.872 120.500 -0.636 0.000 2.621 194 R HA 0.520 4.858 4.340 -0.002 0.000 0.284 194 R C -0.302 175.617 176.300 -0.635 0.000 0.998 194 R CA -0.430 55.411 56.100 -0.432 0.000 0.895 194 R CB 1.493 31.669 30.300 -0.206 0.000 1.195 194 R HN -0.032 nan 8.270 nan 0.000 0.450 195 Y N -0.838 119.507 120.300 0.075 0.000 2.476 195 Y HA 0.172 4.721 4.550 -0.002 0.000 0.274 195 Y C 1.827 177.789 175.900 0.104 0.000 1.120 195 Y CA -0.355 57.820 58.100 0.124 0.000 1.214 195 Y CB 0.473 38.985 38.460 0.086 0.000 1.285 195 Y HN 0.590 nan 8.280 nan 0.000 0.520 196 E N 1.392 121.713 120.200 0.202 0.000 2.085 196 E HA -0.167 4.182 4.350 -0.002 0.000 0.194 196 E C 1.801 178.457 176.600 0.093 0.000 0.994 196 E CA 1.389 57.867 56.400 0.130 0.000 0.801 196 E CB -0.117 29.638 29.700 0.093 0.000 0.743 196 E HN 0.476 nan 8.360 nan 0.000 0.453 197 L N -0.494 120.783 121.223 0.090 0.000 2.109 197 L HA -0.049 4.290 4.340 -0.002 0.000 0.207 197 L C 2.620 179.526 176.870 0.059 0.000 1.086 197 L CA 0.953 55.834 54.840 0.068 0.000 0.760 197 L CB -0.631 41.471 42.059 0.071 0.000 0.910 197 L HN 0.193 nan 8.230 nan 0.000 0.437 198 G N -0.195 108.647 108.800 0.070 0.000 2.418 198 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.217 198 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.217 198 G C 1.461 176.348 174.900 -0.022 0.000 1.158 198 G CA 0.810 45.859 45.100 -0.085 0.000 0.771 198 G HN 0.289 nan 8.290 nan 0.000 0.545 199 E N 0.892 121.119 120.200 0.045 0.000 2.072 199 E HA -0.067 4.282 4.350 -0.002 0.000 0.191 199 E C 2.370 178.974 176.600 0.005 0.000 0.985 199 E CA 1.343 57.764 56.400 0.036 0.000 0.801 199 E CB -0.298 29.439 29.700 0.062 0.000 0.750 199 E HN 0.596 nan 8.360 nan 0.000 0.452 200 E N -0.236 119.968 120.200 0.006 0.000 2.058 200 E HA -0.215 4.133 4.350 -0.002 0.000 0.194 200 E C 2.068 178.638 176.600 -0.050 0.000 0.997 200 E CA 1.269 57.656 56.400 -0.021 0.000 0.801 200 E CB -0.259 29.435 29.700 -0.009 0.000 0.746 200 E HN 0.227 nan 8.360 nan 0.000 0.450 201 L N 1.240 122.447 121.223 -0.027 0.000 2.056 201 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 201 L C 2.100 178.945 176.870 -0.042 0.000 1.078 201 L CA 1.699 56.521 54.840 -0.029 0.000 0.749 201 L CB -0.172 41.894 42.059 0.011 0.000 0.901 201 L HN -0.115 nan 8.230 nan 0.000 0.433 202 R N -0.412 120.070 120.500 -0.029 0.000 2.115 202 R HA -0.119 4.220 4.340 -0.002 0.000 0.230 202 R C 1.853 178.136 176.300 -0.029 0.000 1.111 202 R CA 1.364 57.454 56.100 -0.017 0.000 0.976 202 R CB -0.351 29.947 30.300 -0.003 0.000 0.870 202 R HN 0.418 nan 8.270 nan 0.000 0.445 203 D N 0.375 120.743 120.400 -0.053 0.000 2.123 203 D HA -0.091 4.547 4.640 -0.002 0.000 0.200 203 D C 1.577 177.802 176.300 -0.125 0.000 0.976 203 D CA 1.154 55.116 54.000 -0.064 0.000 0.831 203 D CB 0.055 40.820 40.800 -0.059 0.000 0.974 203 D HN 0.146 nan 8.370 nan 0.000 0.469 204 K N 0.324 120.578 120.400 -0.243 0.000 2.057 204 K HA -0.067 4.251 4.320 -0.002 0.000 0.207 204 K C 2.253 178.640 176.600 -0.356 0.000 1.049 204 K CA 0.731 56.694 56.287 -0.541 0.000 0.931 204 K CB -0.076 31.796 32.500 -1.047 0.000 0.714 204 K HN 0.159 nan 8.250 nan 0.000 0.440 205 I N 1.176 121.722 120.570 -0.040 0.000 2.226 205 I HA -0.296 3.873 4.170 -0.002 0.000 0.245 205 I C 2.117 178.387 176.117 0.254 0.000 1.100 205 I CA 1.392 62.876 61.300 0.306 0.000 1.374 205 I CB -0.115 37.983 38.000 0.165 0.000 1.057 205 I HN 0.103 nan 8.210 nan 0.000 0.413 206 K N 0.255 120.711 120.400 0.092 0.000 2.155 206 K HA -0.119 4.199 4.320 -0.002 0.000 0.203 206 K C 1.859 178.501 176.600 0.070 0.000 1.052 206 K CA 0.997 57.331 56.287 0.078 0.000 0.948 206 K CB 0.050 32.568 32.500 0.030 0.000 0.728 206 K HN 0.358 nan 8.250 nan 0.000 0.448 207 Q N 0.309 120.126 119.800 0.027 0.000 2.319 207 Q HA -0.000 4.338 4.340 -0.002 0.000 0.202 207 Q C -0.396 175.614 176.000 0.017 0.000 0.896 207 Q CA -0.070 55.735 55.803 0.004 0.000 0.942 207 Q CB 0.623 29.336 28.738 -0.042 0.000 1.083 207 Q HN 0.070 nan 8.270 nan 0.000 0.510 208 E N 1.967 122.213 120.200 0.076 0.000 2.265 208 E HA 0.024 4.373 4.350 -0.002 0.000 0.272 208 E C -1.942 174.633 176.600 -0.042 0.000 1.067 208 E CA -1.912 54.517 56.400 0.048 0.000 0.900 208 E CB 0.911 30.686 29.700 0.126 0.000 1.017 208 E HN -0.104 nan 8.360 nan 0.000 0.431 209 P HA -0.202 nan 4.420 nan 0.000 0.216 209 P C 0.973 178.218 177.300 -0.091 0.000 1.153 209 P CA 1.672 64.738 63.100 -0.055 0.000 0.858 209 P CB 0.023 31.691 31.700 -0.052 0.000 0.789 210 S N -1.897 113.672 115.700 -0.217 0.000 2.507 210 S HA -0.087 4.381 4.470 -0.002 0.000 0.235 210 S C 0.961 175.472 174.600 -0.150 0.000 0.988 210 S CA 0.749 58.804 58.200 -0.241 0.000 0.944 210 S CB -1.280 61.709 63.200 -0.352 0.000 0.762 210 S HN -0.015 nan 8.310 nan 0.000 0.526 211 F N 1.550 121.516 119.950 0.027 0.000 2.668 211 F HA 0.535 5.060 4.527 -0.002 0.000 0.297 211 F C 1.924 177.735 175.800 0.018 0.000 1.124 211 F CA -1.429 56.584 58.000 0.022 0.000 1.353 211 F CB -0.810 38.213 39.000 0.039 0.000 0.992 211 F HN 0.108 nan 8.300 nan 0.000 0.524 212 S N 0.395 116.176 115.700 0.135 0.000 2.368 212 S HA -0.156 4.313 4.470 -0.002 0.000 0.225 212 S C 1.361 176.006 174.600 0.075 0.000 1.030 212 S CA 0.804 59.055 58.200 0.084 0.000 0.999 212 S CB -0.552 62.672 63.200 0.041 0.000 0.844 212 S HN 0.609 nan 8.310 nan 0.000 0.459 215 V N 0.000 119.943 119.914 0.048 0.000 2.409 215 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 215 V CA 0.000 62.324 62.300 0.039 0.000 1.235 215 V CB 0.000 31.852 31.823 0.048 0.000 1.184 215 V HN 0.000 nan 8.190 nan 0.000 0.556