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 1ibk_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N 1.614 122.825 121.223 -0.020 0.000 2.325 2 L HA 0.563 4.903 4.340 -0.000 0.000 0.279 2 L C 1.371 178.224 176.870 -0.027 0.000 1.054 2 L CA -0.160 54.664 54.840 -0.027 0.000 0.804 2 L CB 0.942 42.980 42.059 -0.035 0.000 1.200 2 L HN 0.888 nan 8.230 nan 0.000 0.436 3 T N -2.668 111.868 114.554 -0.030 0.000 2.851 3 T HA 0.024 4.374 4.350 -0.000 0.000 0.262 3 T C 0.304 174.983 174.700 -0.035 0.000 1.043 3 T CA 0.857 62.940 62.100 -0.028 0.000 1.140 3 T CB -0.125 68.727 68.868 -0.027 0.000 0.872 3 T HN 0.558 nan 8.240 nan 0.000 0.446 4 D N 1.222 121.592 120.400 -0.049 0.000 2.616 4 D HA 0.407 5.047 4.640 -0.000 0.000 0.238 4 D C -2.405 173.843 176.300 -0.088 0.000 1.354 4 D CA -2.064 51.896 54.000 -0.066 0.000 0.970 4 D CB 2.104 42.862 40.800 -0.070 0.000 1.369 4 D HN -0.136 nan 8.370 nan 0.000 0.585 5 P HA -0.056 nan 4.420 nan 0.000 0.214 5 P C 1.692 178.890 177.300 -0.170 0.000 1.162 5 P CA 0.245 63.272 63.100 -0.122 0.000 0.874 5 P CB 0.270 31.899 31.700 -0.119 0.000 0.784 6 I N -0.142 120.285 120.570 -0.239 0.000 2.236 6 I HA -0.280 3.890 4.170 -0.000 0.000 0.249 6 I C 2.139 178.127 176.117 -0.215 0.000 1.102 6 I CA 1.897 63.008 61.300 -0.314 0.000 1.365 6 I CB -1.829 35.922 38.000 -0.415 0.000 1.051 6 I HN -0.074 nan 8.210 nan 0.000 0.420 7 A N 0.628 123.348 122.820 -0.167 0.000 1.832 7 A HA -0.271 4.049 4.320 -0.000 0.000 0.214 7 A C 2.163 179.671 177.584 -0.128 0.000 1.200 7 A CA 1.962 53.917 52.037 -0.136 0.000 0.610 7 A CB -1.064 17.870 19.000 -0.109 0.000 0.842 7 A HN 0.412 nan 8.150 nan 0.000 0.444 8 D N -0.640 119.693 120.400 -0.111 0.000 2.191 8 D HA -0.283 4.357 4.640 -0.000 0.000 0.190 8 D C 1.920 178.161 176.300 -0.099 0.000 1.007 8 D CA 2.365 56.309 54.000 -0.093 0.000 0.865 8 D CB -0.217 40.537 40.800 -0.078 0.000 0.929 8 D HN 0.482 nan 8.370 nan 0.000 0.447 9 M N -0.493 119.036 119.600 -0.119 0.000 2.064 9 M HA -0.130 4.350 4.480 -0.000 0.000 0.260 9 M C 2.159 178.382 176.300 -0.128 0.000 1.073 9 M CA 1.357 56.585 55.300 -0.119 0.000 1.124 9 M CB -0.232 32.282 32.600 -0.143 0.000 1.326 9 M HN 0.134 nan 8.290 nan 0.000 0.410 10 L N 0.024 121.157 121.223 -0.150 0.000 2.151 10 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 10 L C 2.280 179.054 176.870 -0.160 0.000 1.084 10 L CA 1.848 56.590 54.840 -0.163 0.000 0.764 10 L CB -1.070 40.884 42.059 -0.175 0.000 0.891 10 L HN 0.474 nan 8.230 nan 0.000 0.435 11 T N -1.296 113.175 114.554 -0.139 0.000 2.735 11 T HA -0.083 4.267 4.350 -0.000 0.000 0.256 11 T C 1.927 176.560 174.700 -0.111 0.000 1.042 11 T CA 0.645 62.668 62.100 -0.128 0.000 1.147 11 T CB -0.121 68.682 68.868 -0.109 0.000 0.865 11 T HN 0.250 nan 8.240 nan 0.000 0.421 12 R N 0.586 121.031 120.500 -0.092 0.000 2.174 12 R HA -0.123 4.217 4.340 -0.000 0.000 0.253 12 R C 2.277 178.527 176.300 -0.084 0.000 1.165 12 R CA 1.308 57.364 56.100 -0.075 0.000 0.984 12 R CB -0.751 29.515 30.300 -0.056 0.000 0.873 12 R HN 0.453 nan 8.270 nan 0.000 0.456 13 I N -0.250 120.258 120.570 -0.103 0.000 2.235 13 I HA -0.214 3.956 4.170 -0.000 0.000 0.241 13 I C 2.818 178.855 176.117 -0.134 0.000 1.085 13 I CA 0.758 61.990 61.300 -0.113 0.000 1.378 13 I CB -0.353 37.571 38.000 -0.127 0.000 1.076 13 I HN 0.120 nan 8.210 nan 0.000 0.415 14 R N 1.267 121.672 120.500 -0.158 0.000 2.113 14 R HA -0.228 4.112 4.340 -0.000 0.000 0.244 14 R C 2.141 178.350 176.300 -0.151 0.000 1.142 14 R CA 2.140 58.133 56.100 -0.179 0.000 0.953 14 R CB -0.274 29.910 30.300 -0.193 0.000 0.860 14 R HN 0.433 nan 8.270 nan 0.000 0.438 15 N N 0.341 118.967 118.700 -0.123 0.000 2.028 15 N HA -0.169 4.571 4.740 -0.000 0.000 0.194 15 N C 1.813 177.263 175.510 -0.100 0.000 1.050 15 N CA 1.528 54.517 53.050 -0.103 0.000 0.848 15 N CB -0.644 37.794 38.487 -0.081 0.000 1.038 15 N HN 0.297 nan 8.380 nan 0.000 0.423 16 A N 1.085 123.856 122.820 -0.082 0.000 1.915 16 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 16 A C 2.444 179.995 177.584 -0.053 0.000 1.198 16 A CA 3.022 55.026 52.037 -0.056 0.000 0.647 16 A CB -1.460 17.515 19.000 -0.041 0.000 0.825 16 A HN 0.609 nan 8.150 nan 0.000 0.456 17 T N -3.192 111.314 114.554 -0.080 0.000 2.867 17 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 17 T C 1.852 176.372 174.700 -0.300 0.000 1.057 17 T CA 1.423 63.480 62.100 -0.071 0.000 1.136 17 T CB -0.258 68.504 68.868 -0.176 0.000 0.874 17 T HN 0.322 nan 8.240 nan 0.000 0.466 18 R N 1.231 121.561 120.500 -0.284 0.000 2.189 18 R HA 0.118 4.458 4.340 -0.000 0.000 0.223 18 R C 2.195 178.274 176.300 -0.367 0.000 1.092 18 R CA 0.922 56.824 56.100 -0.329 0.000 0.989 18 R CB -0.615 29.584 30.300 -0.168 0.000 0.876 18 R HN 0.621 nan 8.270 nan 0.000 0.457 19 V N -4.495 115.262 119.914 -0.262 0.000 3.578 19 V HA 0.231 4.351 4.120 -0.000 0.000 0.290 19 V C -0.318 175.790 176.094 0.025 0.000 1.376 19 V CA -0.558 61.707 62.300 -0.059 0.000 1.083 19 V CB -0.878 30.934 31.823 -0.019 0.000 0.911 19 V HN 0.337 nan 8.190 nan 0.000 0.433 20 Y N -0.603 119.668 120.300 -0.049 0.000 4.272 20 Y HA -0.200 4.350 4.550 -0.000 0.000 0.232 20 Y C 1.043 176.832 175.900 -0.185 0.000 1.149 20 Y CA 0.312 58.239 58.100 -0.287 0.000 1.961 20 Y CB -2.125 36.067 38.460 -0.447 0.000 1.611 20 Y HN 0.358 nan 8.280 nan 0.000 0.682 21 K N 1.169 121.600 120.400 0.051 0.000 2.455 21 K HA -0.038 4.282 4.320 -0.000 0.000 0.269 21 K C 1.409 178.090 176.600 0.135 0.000 0.972 21 K CA 0.449 56.772 56.287 0.061 0.000 0.938 21 K CB 0.615 33.136 32.500 0.034 0.000 0.931 21 K HN 0.622 nan 8.250 nan 0.000 0.507 22 E N 0.699 120.962 120.200 0.106 0.000 2.038 22 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 22 E C 1.060 177.728 176.600 0.113 0.000 0.967 22 E CA 0.375 56.877 56.400 0.169 0.000 0.816 22 E CB 0.259 30.046 29.700 0.144 0.000 0.784 22 E HN 0.534 nan 8.360 nan 0.000 0.456 23 S N -1.097 114.602 115.700 -0.001 0.000 2.140 23 S HA 0.237 4.707 4.470 -0.000 0.000 0.218 23 S C -0.215 174.298 174.600 -0.145 0.000 1.282 23 S CA 0.643 58.719 58.200 -0.206 0.000 1.050 23 S CB 0.746 63.822 63.200 -0.207 0.000 0.907 23 S HN 0.346 nan 8.310 nan 0.000 0.420 24 T N 0.488 114.952 114.554 -0.151 0.000 3.067 24 T HA 0.149 4.499 4.350 -0.000 0.000 0.411 24 T C -2.786 171.863 174.700 -0.086 0.000 1.567 24 T CA -0.559 61.484 62.100 -0.095 0.000 0.980 24 T CB -0.670 68.155 68.868 -0.071 0.000 1.699 24 T HN 0.579 nan 8.240 nan 0.000 0.461 25 D N 1.934 122.303 120.400 -0.052 0.000 2.375 25 D HA 0.606 5.246 4.640 -0.000 0.000 0.247 25 D C -0.395 175.982 176.300 0.129 0.000 1.061 25 D CA -0.188 53.823 54.000 0.017 0.000 0.834 25 D CB 1.998 42.740 40.800 -0.097 0.000 1.247 25 D HN 0.562 nan 8.370 nan 0.000 0.489 26 V N 0.962 120.995 119.914 0.197 0.000 2.588 26 V HA 0.615 4.735 4.120 -0.000 0.000 0.304 26 V C -2.812 173.338 176.094 0.092 0.000 1.042 26 V CA -2.741 59.646 62.300 0.144 0.000 0.877 26 V CB 2.241 34.067 31.823 0.005 0.000 0.996 26 V HN 0.276 nan 8.190 nan 0.000 0.425 27 P HA 0.065 nan 4.420 nan 0.000 0.251 27 P C 0.229 177.337 177.300 -0.321 0.000 1.154 27 P CA 0.959 63.766 63.100 -0.489 0.000 0.805 27 P CB -0.049 31.499 31.700 -0.254 0.000 0.759 28 A N 4.041 126.644 122.820 -0.360 0.000 2.584 28 A HA 0.347 4.667 4.320 -0.000 0.000 0.239 28 A C 0.661 178.174 177.584 -0.118 0.000 1.043 28 A CA 0.890 52.829 52.037 -0.163 0.000 0.756 28 A CB -0.387 18.544 19.000 -0.115 0.000 0.963 28 A HN 0.551 nan 8.150 nan 0.000 0.511 29 S N 2.539 118.203 115.700 -0.061 0.000 2.584 29 S HA 0.453 4.923 4.470 -0.000 0.000 0.280 29 S C 0.735 175.352 174.600 0.027 0.000 1.162 29 S CA -0.846 57.342 58.200 -0.020 0.000 0.951 29 S CB 1.136 64.320 63.200 -0.027 0.000 1.108 29 S HN 0.686 nan 8.310 nan 0.000 0.464 30 R N 1.441 121.972 120.500 0.052 0.000 2.179 30 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 30 R C 1.721 178.102 176.300 0.135 0.000 1.119 30 R CA 2.230 58.373 56.100 0.073 0.000 0.915 30 R CB -1.476 28.858 30.300 0.057 0.000 0.870 30 R HN 0.745 nan 8.270 nan 0.000 0.432 31 F N 1.955 121.886 119.950 -0.031 0.000 2.063 31 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 31 F C 2.197 177.962 175.800 -0.057 0.000 1.105 31 F CA 1.788 59.767 58.000 -0.034 0.000 1.215 31 F CB -0.657 38.326 39.000 -0.029 0.000 0.972 31 F HN 0.031 nan 8.300 nan 0.000 0.483 32 K N -0.126 120.316 120.400 0.069 0.000 2.059 32 K HA -0.284 4.036 4.320 -0.000 0.000 0.212 32 K C 2.104 178.648 176.600 -0.092 0.000 1.050 32 K CA 2.074 58.297 56.287 -0.106 0.000 0.927 32 K CB -0.461 31.961 32.500 -0.130 0.000 0.714 32 K HN 0.397 nan 8.250 nan 0.000 0.447 33 E N 0.791 120.951 120.200 -0.067 0.000 2.038 33 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 33 E C 1.933 178.490 176.600 -0.071 0.000 1.000 33 E CA 1.250 57.562 56.400 -0.147 0.000 0.803 33 E CB 0.150 29.844 29.700 -0.010 0.000 0.750 33 E HN 0.167 nan 8.360 nan 0.000 0.448 34 E N 0.352 120.589 120.200 0.062 0.000 2.130 34 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 34 E C 2.175 178.832 176.600 0.095 0.000 0.998 34 E CA 1.173 57.630 56.400 0.094 0.000 0.806 34 E CB -0.212 29.557 29.700 0.115 0.000 0.738 34 E HN 0.492 nan 8.360 nan 0.000 0.459 35 I N 0.535 121.169 120.570 0.107 0.000 2.163 35 I HA -0.262 3.908 4.170 -0.000 0.000 0.240 35 I C 2.538 178.654 176.117 -0.002 0.000 1.081 35 I CA 0.714 62.054 61.300 0.066 0.000 1.353 35 I CB -0.391 37.611 38.000 0.003 0.000 1.054 35 I HN 0.041 nan 8.210 nan 0.000 0.407 36 L N 0.368 121.524 121.223 -0.112 0.000 2.051 36 L HA -0.272 4.068 4.340 -0.000 0.000 0.214 36 L C 2.827 179.681 176.870 -0.026 0.000 1.076 36 L CA 1.465 56.199 54.840 -0.177 0.000 0.758 36 L CB -0.677 41.022 42.059 -0.600 0.000 0.890 36 L HN 0.215 nan 8.230 nan 0.000 0.433 37 R N -0.187 120.321 120.500 0.014 0.000 2.113 37 R HA -0.238 4.102 4.340 -0.000 0.000 0.244 37 R C 2.179 178.547 176.300 0.114 0.000 1.142 37 R CA 1.889 58.069 56.100 0.132 0.000 0.953 37 R CB -0.454 29.917 30.300 0.119 0.000 0.860 37 R HN 0.251 nan 8.270 nan 0.000 0.438 38 I N 0.394 121.020 120.570 0.093 0.000 2.252 38 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 38 I C 2.147 178.345 176.117 0.134 0.000 1.102 38 I CA 0.975 62.337 61.300 0.103 0.000 1.385 38 I CB -0.429 37.636 38.000 0.109 0.000 1.064 38 I HN 0.120 nan 8.210 nan 0.000 0.414 39 L N 0.441 121.751 121.223 0.145 0.000 1.990 39 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 39 L C 2.697 179.679 176.870 0.187 0.000 1.072 39 L CA 2.441 57.411 54.840 0.216 0.000 0.755 39 L CB -1.917 40.226 42.059 0.140 0.000 0.889 39 L HN 0.310 nan 8.230 nan 0.000 0.432 40 A N -0.372 122.543 122.820 0.159 0.000 1.851 40 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 40 A C 2.523 180.150 177.584 0.073 0.000 1.195 40 A CA 1.914 54.036 52.037 0.141 0.000 0.622 40 A CB -0.671 18.446 19.000 0.195 0.000 0.831 40 A HN 0.389 nan 8.150 nan 0.000 0.444 41 R N -0.467 120.074 120.500 0.069 0.000 2.096 41 R HA -0.183 4.157 4.340 -0.000 0.000 0.240 41 R C 1.416 177.698 176.300 -0.030 0.000 1.139 41 R CA 1.826 57.943 56.100 0.027 0.000 0.952 41 R CB -0.299 30.025 30.300 0.040 0.000 0.854 41 R HN 0.399 nan 8.270 nan 0.000 0.436 42 E N -0.349 119.820 120.200 -0.051 0.000 2.515 42 E HA -0.025 4.325 4.350 -0.000 0.000 0.201 42 E C 0.750 177.108 176.600 -0.404 0.000 1.071 42 E CA 0.905 57.177 56.400 -0.213 0.000 0.880 42 E CB -0.078 29.502 29.700 -0.201 0.000 0.828 42 E HN 0.671 nan 8.360 nan 0.000 0.540 43 G N 0.881 109.559 108.800 -0.203 0.000 2.246 43 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.273 43 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.273 43 G C 0.411 175.210 174.900 -0.168 0.000 1.055 43 G CA 0.303 45.306 45.100 -0.163 0.000 0.851 43 G HN 0.260 nan 8.290 nan 0.000 0.500 44 F N -0.044 119.928 119.950 0.037 0.000 2.698 44 F HA 0.397 4.924 4.527 -0.000 0.000 0.295 44 F C 1.702 177.496 175.800 -0.010 0.000 1.124 44 F CA 0.355 58.364 58.000 0.016 0.000 1.426 44 F CB 0.257 39.266 39.000 0.016 0.000 1.120 44 F HN 0.493 nan 8.300 nan 0.000 0.583 45 I N -4.019 116.661 120.570 0.182 0.000 2.969 45 I HA 0.363 4.533 4.170 -0.000 0.000 0.307 45 I C 0.611 176.806 176.117 0.131 0.000 1.149 45 I CA -0.951 60.428 61.300 0.132 0.000 1.008 45 I CB 2.177 40.263 38.000 0.143 0.000 1.232 45 I HN -0.322 nan 8.210 nan 0.000 0.435 46 K N 2.180 122.667 120.400 0.146 0.000 2.515 46 K HA 0.251 4.571 4.320 -0.000 0.000 0.196 46 K C 0.714 177.397 176.600 0.139 0.000 1.038 46 K CA 0.886 57.250 56.287 0.129 0.000 0.967 46 K CB -0.161 32.425 32.500 0.145 0.000 0.780 46 K HN 0.994 nan 8.250 nan 0.000 0.483 47 G N 0.367 109.301 108.800 0.224 0.000 2.318 47 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.367 47 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.367 47 G C -1.768 173.396 174.900 0.440 0.000 1.260 47 G CA -0.510 44.743 45.100 0.255 0.000 1.055 47 G HN 0.221 nan 8.290 nan 0.000 0.484 48 Y N -1.166 119.283 120.300 0.250 0.000 2.583 48 Y HA 0.714 5.264 4.550 -0.000 0.000 0.330 48 Y C -0.941 175.091 175.900 0.219 0.000 1.185 48 Y CA -0.382 57.883 58.100 0.276 0.000 1.107 48 Y CB 0.735 39.274 38.460 0.131 0.000 1.344 48 Y HN 1.189 nan 8.280 nan 0.000 0.463 49 E N 2.378 122.623 120.200 0.074 0.000 2.336 49 E HA 0.640 4.990 4.350 -0.000 0.000 0.267 49 E C -1.468 175.224 176.600 0.152 0.000 0.906 49 E CA -1.522 54.858 56.400 -0.034 0.000 0.781 49 E CB 2.295 32.035 29.700 0.067 0.000 1.261 49 E HN 0.728 nan 8.360 nan 0.000 0.436 50 R N 1.098 121.665 120.500 0.112 0.000 2.248 50 R HA 0.331 4.671 4.340 -0.000 0.000 0.328 50 R C -0.034 176.337 176.300 0.119 0.000 1.067 50 R CA -0.429 55.760 56.100 0.149 0.000 0.924 50 R CB 0.905 31.276 30.300 0.118 0.000 1.013 50 R HN 0.500 nan 8.270 nan 0.000 0.454 51 V N -1.160 118.838 119.914 0.141 0.000 3.158 51 V HA 0.594 4.714 4.120 -0.000 0.000 0.315 51 V C -0.630 175.553 176.094 0.149 0.000 1.148 51 V CA -1.111 61.263 62.300 0.124 0.000 1.042 51 V CB 2.499 34.390 31.823 0.113 0.000 1.101 51 V HN 0.488 nan 8.190 nan 0.000 0.448 52 D N -0.002 120.469 120.400 0.119 0.000 2.362 52 D HA 0.772 5.412 4.640 -0.000 0.000 0.247 52 D C -1.163 175.198 176.300 0.102 0.000 1.050 52 D CA -0.095 53.986 54.000 0.135 0.000 0.839 52 D CB 2.091 42.944 40.800 0.088 0.000 1.283 52 D HN 0.650 nan 8.370 nan 0.000 0.477 53 V N 2.373 122.368 119.914 0.135 0.000 2.668 53 V HA 0.238 4.358 4.120 -0.000 0.000 0.304 53 V C -0.009 176.110 176.094 0.041 0.000 1.071 53 V CA -0.830 61.465 62.300 -0.007 0.000 0.894 53 V CB 1.833 33.484 31.823 -0.286 0.000 1.008 53 V HN 0.816 nan 8.190 nan 0.000 0.425 54 D N 3.538 123.943 120.400 0.009 0.000 3.077 54 D HA -0.187 4.453 4.640 -0.000 0.000 0.217 54 D C 1.185 177.517 176.300 0.053 0.000 1.162 54 D CA 2.419 56.434 54.000 0.025 0.000 0.943 54 D CB -1.007 39.809 40.800 0.026 0.000 1.122 54 D HN 1.841 nan 8.370 nan 0.000 0.413 55 G N -1.322 107.517 108.800 0.064 0.000 2.157 55 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.239 55 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.239 55 G C 0.116 175.066 174.900 0.084 0.000 0.982 55 G CA 0.506 45.644 45.100 0.063 0.000 0.650 55 G HN 0.526 nan 8.290 nan 0.000 0.527 56 K N 0.947 121.432 120.400 0.142 0.000 2.316 56 K HA 0.620 4.940 4.320 -0.000 0.000 0.251 56 K C -2.407 174.320 176.600 0.212 0.000 0.934 56 K CA -2.303 54.073 56.287 0.148 0.000 0.802 56 K CB 2.454 35.050 32.500 0.160 0.000 1.171 56 K HN 0.012 nan 8.250 nan 0.000 0.426 57 P HA 0.005 nan 4.420 nan 0.000 0.267 57 P C -1.066 176.088 177.300 -0.242 0.000 1.209 57 P CA 0.307 63.404 63.100 -0.005 0.000 0.763 57 P CB 0.372 32.044 31.700 -0.046 0.000 0.816 58 Y N 1.754 122.070 120.300 0.027 0.000 2.944 58 Y HA 0.573 5.123 4.550 -0.000 0.000 0.312 58 Y C 0.236 176.165 175.900 0.047 0.000 1.417 58 Y CA -0.940 57.174 58.100 0.022 0.000 1.105 58 Y CB 1.342 39.807 38.460 0.009 0.000 1.364 58 Y HN 0.079 nan 8.280 nan 0.000 0.540 59 L N 1.953 123.311 121.223 0.226 0.000 2.529 59 L HA 0.438 4.778 4.340 -0.000 0.000 0.260 59 L C -0.729 176.235 176.870 0.156 0.000 0.997 59 L CA -0.440 54.516 54.840 0.194 0.000 0.885 59 L CB 1.430 43.550 42.059 0.102 0.000 1.185 59 L HN 0.452 nan 8.230 nan 0.000 0.442 60 R N 1.498 122.076 120.500 0.129 0.000 2.489 60 R HA 0.367 4.707 4.340 -0.000 0.000 0.287 60 R C -0.706 175.560 176.300 -0.056 0.000 1.053 60 R CA -0.083 55.985 56.100 -0.054 0.000 1.036 60 R CB 1.211 31.421 30.300 -0.149 0.000 0.966 60 R HN 0.243 nan 8.270 nan 0.000 0.432 61 V N 5.616 125.431 119.914 -0.165 0.000 2.409 61 V HA 0.208 4.328 4.120 -0.000 0.000 0.291 61 V C -0.901 175.066 176.094 -0.212 0.000 1.020 61 V CA -0.760 61.515 62.300 -0.042 0.000 0.848 61 V CB 1.231 33.049 31.823 -0.009 0.000 0.990 61 V HN 0.594 nan 8.190 nan 0.000 0.430 62 Y N 5.103 125.472 120.300 0.117 0.000 2.365 62 Y HA 0.480 5.030 4.550 -0.000 0.000 0.340 62 Y C 0.070 176.013 175.900 0.072 0.000 1.016 62 Y CA -0.566 57.590 58.100 0.092 0.000 1.196 62 Y CB 0.919 39.428 38.460 0.082 0.000 1.167 62 Y HN 0.398 nan 8.280 nan 0.000 0.509 63 L N 4.348 125.670 121.223 0.165 0.000 2.375 63 L HA 0.378 4.718 4.340 -0.000 0.000 0.271 63 L C -0.016 176.853 176.870 -0.003 0.000 1.107 63 L CA -0.704 54.156 54.840 0.033 0.000 0.806 63 L CB 0.914 42.987 42.059 0.025 0.000 1.146 63 L HN 0.504 nan 8.230 nan 0.000 0.447 64 K N 1.873 122.115 120.400 -0.263 0.000 2.270 64 K HA 0.587 4.907 4.320 -0.000 0.000 0.255 64 K C -1.573 174.713 176.600 -0.523 0.000 0.936 64 K CA -0.506 55.675 56.287 -0.177 0.000 0.809 64 K CB 1.175 33.661 32.500 -0.024 0.000 1.131 64 K HN 0.392 nan 8.250 nan 0.000 0.427 65 Y N -0.085 120.285 120.300 0.115 0.000 2.698 65 Y HA 0.469 5.019 4.550 -0.000 0.000 0.332 65 Y C 0.853 176.814 175.900 0.102 0.000 1.119 65 Y CA -0.756 57.420 58.100 0.127 0.000 1.109 65 Y CB 1.369 39.948 38.460 0.197 0.000 1.308 65 Y HN 0.737 nan 8.280 nan 0.000 0.499 66 G N 0.324 109.282 108.800 0.264 0.000 2.509 66 G HA2 0.540 4.500 3.960 -0.000 0.000 0.269 66 G HA3 0.540 4.500 3.960 -0.000 0.000 0.269 66 G C -2.569 172.415 174.900 0.140 0.000 1.416 66 G CA -1.211 43.989 45.100 0.166 0.000 1.052 66 G HN 0.400 nan 8.290 nan 0.000 0.542 67 P HA 0.328 nan 4.420 nan 0.000 0.285 67 P C -0.451 176.864 177.300 0.025 0.000 1.285 67 P CA -0.818 62.315 63.100 0.056 0.000 0.854 67 P CB 1.639 33.367 31.700 0.046 0.000 1.180 68 R N 0.643 121.140 120.500 -0.005 0.000 2.811 68 R HA 0.096 4.436 4.340 -0.000 0.000 0.265 68 R C 0.356 176.648 176.300 -0.014 0.000 1.026 68 R CA 0.413 56.492 56.100 -0.034 0.000 1.142 68 R CB 0.375 30.652 30.300 -0.039 0.000 1.027 68 R HN 0.478 nan 8.270 nan 0.000 0.465 69 R N 0.783 121.270 120.500 -0.022 0.000 2.960 69 R HA 0.293 4.633 4.340 -0.000 0.000 0.249 69 R C -0.614 175.682 176.300 -0.007 0.000 1.192 69 R CA -1.030 55.068 56.100 -0.004 0.000 1.035 69 R CB 1.181 31.485 30.300 0.005 0.000 1.234 69 R HN 0.536 nan 8.270 nan 0.000 0.493 70 Q N -0.119 119.681 119.800 0.001 0.000 2.169 70 Q HA 0.419 4.759 4.340 -0.000 0.000 0.234 70 Q C 0.622 176.622 176.000 0.000 0.000 0.980 70 Q CA 0.070 55.873 55.803 0.000 0.000 0.941 70 Q CB 1.324 30.065 28.738 0.005 0.000 1.199 70 Q HN 0.821 nan 8.270 nan 0.000 0.496 71 G N 1.511 110.310 108.800 -0.001 0.000 2.552 71 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.265 71 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.265 71 G C -2.147 172.751 174.900 -0.004 0.000 1.234 71 G CA -0.237 44.863 45.100 0.000 0.000 0.944 71 G HN 0.604 nan 8.290 nan 0.000 0.568 72 P HA 0.450 nan 4.420 nan 0.000 0.282 72 P C -0.443 176.855 177.300 -0.004 0.000 1.249 72 P CA 0.821 63.919 63.100 -0.003 0.000 0.806 72 P CB 1.359 33.060 31.700 0.001 0.000 0.984 73 D N 2.665 123.058 120.400 -0.012 0.000 3.187 73 D HA -0.095 4.545 4.640 -0.000 0.000 0.244 73 D C -1.379 174.904 176.300 -0.028 0.000 1.114 73 D CA 0.061 54.051 54.000 -0.017 0.000 0.920 73 D CB -0.680 40.120 40.800 0.001 0.000 0.970 73 D HN 0.306 nan 8.370 nan 0.000 0.418 74 P HA -0.112 nan 4.420 nan 0.000 0.234 74 P C 0.516 177.755 177.300 -0.102 0.000 1.167 74 P CA 0.130 63.194 63.100 -0.060 0.000 0.763 74 P CB 0.128 31.789 31.700 -0.065 0.000 0.835 75 R N 1.354 121.773 120.500 -0.135 0.000 2.481 75 R HA 0.013 4.353 4.340 -0.000 0.000 0.291 75 R C -2.002 174.210 176.300 -0.147 0.000 0.934 75 R CA -0.864 55.084 56.100 -0.253 0.000 1.116 75 R CB -0.571 29.614 30.300 -0.191 0.000 0.895 75 R HN 0.180 nan 8.270 nan 0.000 0.410 76 P HA -0.066 nan 4.420 nan 0.000 0.268 76 P C -0.574 176.832 177.300 0.177 0.000 1.205 76 P CA 0.003 63.109 63.100 0.009 0.000 0.771 76 P CB 0.537 32.247 31.700 0.017 0.000 0.858 77 E N 2.471 122.760 120.200 0.148 0.000 2.392 77 E HA -0.027 4.323 4.350 -0.000 0.000 0.264 77 E C -0.129 176.541 176.600 0.117 0.000 1.024 77 E CA -0.416 56.060 56.400 0.128 0.000 0.903 77 E CB 0.404 30.178 29.700 0.122 0.000 0.963 77 E HN 0.314 nan 8.360 nan 0.000 0.432 78 Q N 2.054 121.822 119.800 -0.053 0.000 2.417 78 Q HA 0.069 4.409 4.340 -0.000 0.000 0.241 78 Q C 0.675 176.492 176.000 -0.305 0.000 1.008 78 Q CA -0.048 55.654 55.803 -0.169 0.000 0.901 78 Q CB 1.707 30.262 28.738 -0.305 0.000 1.259 78 Q HN 0.518 nan 8.270 nan 0.000 0.489 79 V N 0.812 120.629 119.914 -0.161 0.000 3.125 79 V HA 0.078 4.198 4.120 -0.000 0.000 0.249 79 V C 0.968 177.164 176.094 0.169 0.000 1.113 79 V CA 0.715 63.051 62.300 0.060 0.000 1.106 79 V CB 0.300 32.161 31.823 0.064 0.000 0.768 79 V HN 0.561 nan 8.190 nan 0.000 0.468 80 I N 0.606 121.131 120.570 -0.075 0.000 2.377 80 I HA 0.262 4.431 4.170 -0.000 0.000 0.282 80 I C 1.085 177.094 176.117 -0.179 0.000 1.091 80 I CA -0.252 60.957 61.300 -0.151 0.000 1.207 80 I CB 0.791 38.632 38.000 -0.267 0.000 1.429 80 I HN 0.283 nan 8.210 nan 0.000 0.491 81 H N 2.077 121.072 119.070 -0.124 0.000 2.307 81 H HA -0.025 4.531 4.556 -0.000 0.000 0.303 81 H C 0.837 175.924 175.328 -0.401 0.000 1.073 81 H CA 1.335 57.298 56.048 -0.143 0.000 1.338 81 H CB -0.145 29.656 29.762 0.065 0.000 1.389 81 H HN 0.533 nan 8.280 nan 0.000 0.503 82 H N -0.943 117.701 119.070 -0.709 0.000 2.748 82 H HA 0.574 5.130 4.556 -0.000 0.000 0.315 82 H C -0.880 174.053 175.328 -0.657 0.000 1.429 82 H CA -0.839 54.593 56.048 -1.026 0.000 1.444 82 H CB 1.307 29.671 29.762 -2.331 0.000 1.827 82 H HN 0.141 nan 8.280 nan 0.000 0.754 83 I N 1.487 121.493 120.570 -0.940 0.000 2.703 83 I HA 0.095 4.265 4.170 -0.000 0.000 0.295 83 I C -2.025 173.727 176.117 -0.609 0.000 1.632 83 I CA -0.135 60.824 61.300 -0.569 0.000 1.221 83 I CB -0.169 37.575 38.000 -0.426 0.000 1.620 83 I HN 0.653 nan 8.210 nan 0.000 0.449 84 R N 7.526 127.783 120.500 -0.404 0.000 2.563 84 R HA 0.446 4.786 4.340 -0.000 0.000 0.262 84 R C -1.242 174.980 176.300 -0.130 0.000 1.128 84 R CA -0.805 55.124 56.100 -0.285 0.000 0.969 84 R CB 2.391 32.498 30.300 -0.322 0.000 1.251 84 R HN 0.691 nan 8.270 nan 0.000 0.442 85 R N 2.905 123.334 120.500 -0.118 0.000 2.679 85 R HA 0.091 4.431 4.340 -0.000 0.000 0.268 85 R C 0.544 176.814 176.300 -0.050 0.000 1.044 85 R CA 0.394 56.443 56.100 -0.084 0.000 1.105 85 R CB 0.601 30.845 30.300 -0.093 0.000 0.989 85 R HN 0.454 nan 8.270 nan 0.000 0.447 86 I N 0.085 120.632 120.570 -0.039 0.000 4.083 86 I HA -0.033 4.137 4.170 -0.000 0.000 0.240 86 I C 0.850 176.934 176.117 -0.055 0.000 1.088 86 I CA 0.331 61.614 61.300 -0.028 0.000 1.651 86 I CB -0.449 37.547 38.000 -0.007 0.000 1.573 86 I HN 0.449 nan 8.210 nan 0.000 0.451 87 S N 2.304 117.961 115.700 -0.071 0.000 2.552 87 S HA 0.181 4.651 4.470 -0.000 0.000 0.289 87 S C -0.437 174.109 174.600 -0.090 0.000 1.304 87 S CA 0.220 58.351 58.200 -0.115 0.000 1.063 87 S CB -0.241 62.871 63.200 -0.146 0.000 0.848 87 S HN 0.159 nan 8.310 nan 0.000 0.499 88 K N 4.031 124.377 120.400 -0.090 0.000 2.532 88 K HA 0.452 4.772 4.320 -0.000 0.000 0.265 88 K C -2.943 173.623 176.600 -0.058 0.000 0.948 88 K CA -2.203 54.043 56.287 -0.068 0.000 0.842 88 K CB 1.775 34.241 32.500 -0.058 0.000 1.392 88 K HN 0.374 nan 8.250 nan 0.000 0.436 89 P HA -0.083 nan 4.420 nan 0.000 0.268 89 P C 0.329 177.614 177.300 -0.024 0.000 1.208 89 P CA 0.647 63.732 63.100 -0.025 0.000 0.777 89 P CB 0.232 31.921 31.700 -0.019 0.000 0.875 90 G N 2.070 110.863 108.800 -0.012 0.000 2.372 90 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.297 90 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.297 90 G C 0.308 175.196 174.900 -0.020 0.000 1.005 90 G CA 0.122 45.216 45.100 -0.010 0.000 1.173 90 G HN 0.736 nan 8.290 nan 0.000 0.511 91 R N -1.686 118.796 120.500 -0.029 0.000 1.978 91 R HA -0.039 4.301 4.340 -0.000 0.000 0.170 91 R C 0.274 176.517 176.300 -0.094 0.000 0.918 91 R CA -0.445 55.627 56.100 -0.045 0.000 0.696 91 R CB -0.925 29.352 30.300 -0.038 0.000 1.445 91 R HN 0.464 nan 8.270 nan 0.000 0.284 92 R N -0.292 120.130 120.500 -0.130 0.000 2.543 92 R HA 0.389 4.729 4.340 -0.000 0.000 0.277 92 R C -0.004 176.031 176.300 -0.442 0.000 1.074 92 R CA 0.138 56.048 56.100 -0.318 0.000 1.076 92 R CB 0.817 30.915 30.300 -0.336 0.000 0.993 92 R HN 0.061 nan 8.270 nan 0.000 0.459 93 V N 5.971 125.561 119.914 -0.539 0.000 2.325 93 V HA 0.316 4.436 4.120 -0.000 0.000 0.280 93 V C -1.199 174.680 176.094 -0.359 0.000 1.016 93 V CA -0.623 61.464 62.300 -0.355 0.000 0.818 93 V CB 0.498 32.227 31.823 -0.155 0.000 1.019 93 V HN 0.618 nan 8.190 nan 0.000 0.434 94 Y N 3.901 124.214 120.300 0.022 0.000 2.360 94 Y HA 0.737 5.287 4.550 -0.000 0.000 0.337 94 Y C 0.253 176.165 175.900 0.019 0.000 1.039 94 Y CA -1.180 56.932 58.100 0.021 0.000 1.109 94 Y CB 1.911 40.381 38.460 0.017 0.000 1.201 94 Y HN 0.465 nan 8.280 nan 0.000 0.458 95 V N -0.438 119.577 119.914 0.168 0.000 2.864 95 V HA 0.982 5.102 4.120 -0.000 0.000 0.314 95 V C 0.212 176.355 176.094 0.081 0.000 1.073 95 V CA -0.984 61.376 62.300 0.100 0.000 0.956 95 V CB 1.416 33.281 31.823 0.070 0.000 1.023 95 V HN 0.911 nan 8.190 nan 0.000 0.435 96 G N 0.203 109.037 108.800 0.056 0.000 2.507 96 G HA2 0.404 4.364 3.960 -0.000 0.000 0.271 96 G HA3 0.404 4.364 3.960 -0.000 0.000 0.271 96 G C 0.653 175.574 174.900 0.035 0.000 1.189 96 G CA 0.043 45.167 45.100 0.039 0.000 0.859 96 G HN 1.316 nan 8.290 nan 0.000 0.542 97 V N 0.250 120.180 119.914 0.027 0.000 2.867 97 V HA -0.056 4.064 4.120 -0.000 0.000 0.260 97 V C 2.118 178.226 176.094 0.022 0.000 1.099 97 V CA 1.841 64.156 62.300 0.025 0.000 1.122 97 V CB -0.481 31.354 31.823 0.019 0.000 0.708 97 V HN 0.734 nan 8.190 nan 0.000 0.490 98 K N -0.373 120.039 120.400 0.020 0.000 2.374 98 K HA 0.173 4.493 4.320 -0.000 0.000 0.196 98 K C 0.800 177.411 176.600 0.019 0.000 1.023 98 K CA 0.265 56.562 56.287 0.017 0.000 1.103 98 K CB 0.320 32.828 32.500 0.013 0.000 0.848 98 K HN 0.525 nan 8.250 nan 0.000 0.528 99 E N 1.057 121.272 120.200 0.025 0.000 2.789 99 E HA 0.176 4.526 4.350 -0.000 0.000 0.208 99 E C -0.602 176.018 176.600 0.032 0.000 0.988 99 E CA -0.127 56.290 56.400 0.028 0.000 1.092 99 E CB 0.555 30.275 29.700 0.032 0.000 1.066 99 E HN 0.177 nan 8.360 nan 0.000 0.465 100 I N 4.215 124.804 120.570 0.031 0.000 2.291 100 I HA 0.164 4.334 4.170 -0.000 0.000 0.292 100 I C -1.826 174.310 176.117 0.031 0.000 1.064 100 I CA -2.044 59.278 61.300 0.036 0.000 1.269 100 I CB 0.094 38.116 38.000 0.037 0.000 1.418 100 I HN -0.140 nan 8.210 nan 0.000 0.485 101 P HA -0.085 nan 4.420 nan 0.000 0.266 101 P C -0.468 176.847 177.300 0.025 0.000 1.186 101 P CA -0.129 62.987 63.100 0.027 0.000 0.767 101 P CB 0.728 32.449 31.700 0.035 0.000 0.820 102 R N 2.312 122.818 120.500 0.009 0.000 2.369 102 R HA 0.302 4.642 4.340 -0.000 0.000 0.310 102 R C -0.522 175.768 176.300 -0.016 0.000 1.141 102 R CA -0.552 55.547 56.100 -0.001 0.000 1.116 102 R CB -0.211 30.081 30.300 -0.013 0.000 1.135 102 R HN 0.235 nan 8.270 nan 0.000 0.529 103 V N 5.424 125.342 119.914 0.007 0.000 2.540 103 V HA 0.014 4.134 4.120 -0.000 0.000 0.297 103 V C 0.999 177.031 176.094 -0.103 0.000 1.024 103 V CA -0.142 62.155 62.300 -0.005 0.000 1.105 103 V CB 0.688 32.570 31.823 0.099 0.000 0.938 103 V HN 0.837 nan 8.190 nan 0.000 0.482 104 R N 3.562 123.899 120.500 -0.272 0.000 3.225 104 R HA -0.211 4.129 4.340 -0.000 0.000 0.245 104 R C 0.993 177.147 176.300 -0.243 0.000 0.928 104 R CA 0.634 56.474 56.100 -0.432 0.000 0.632 104 R CB -1.258 28.643 30.300 -0.666 0.000 1.038 104 R HN 0.812 nan 8.270 nan 0.000 0.461 105 R N -1.242 119.158 120.500 -0.166 0.000 3.722 105 R HA -0.297 4.043 4.340 -0.000 0.000 0.284 105 R C 1.229 177.484 176.300 -0.076 0.000 1.165 105 R CA 2.297 58.333 56.100 -0.107 0.000 0.779 105 R CB -1.705 28.528 30.300 -0.113 0.000 1.179 105 R HN 1.009 nan 8.270 nan 0.000 0.491 106 G N -2.030 106.733 108.800 -0.061 0.000 2.258 106 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.233 106 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.233 106 G C 0.671 175.565 174.900 -0.010 0.000 1.006 106 G CA 0.111 45.197 45.100 -0.024 0.000 0.620 106 G HN 0.296 nan 8.290 nan 0.000 0.511 107 L N 1.159 122.358 121.223 -0.041 0.000 2.622 107 L HA 0.376 4.716 4.340 -0.000 0.000 0.233 107 L C 1.492 178.408 176.870 0.077 0.000 1.156 107 L CA 0.861 55.695 54.840 -0.010 0.000 0.866 107 L CB -0.632 41.391 42.059 -0.060 0.000 0.980 107 L HN 0.457 nan 8.230 nan 0.000 0.448 108 G N 0.327 109.180 108.800 0.088 0.000 2.569 108 G HA2 0.652 4.612 3.960 -0.000 0.000 0.300 108 G HA3 0.652 4.612 3.960 -0.000 0.000 0.300 108 G C -0.734 174.308 174.900 0.236 0.000 1.269 108 G CA -0.546 44.712 45.100 0.264 0.000 0.959 108 G HN 0.053 nan 8.290 nan 0.000 0.478 109 I N -2.289 118.475 120.570 0.324 0.000 3.573 109 I HA 0.960 5.130 4.170 -0.000 0.000 0.285 109 I C -0.218 176.019 176.117 0.200 0.000 1.203 109 I CA -1.601 59.843 61.300 0.239 0.000 1.033 109 I CB 2.477 40.649 38.000 0.286 0.000 1.348 109 I HN 0.768 nan 8.210 nan 0.000 0.525 110 A N 2.417 125.329 122.820 0.153 0.000 2.550 110 A HA 0.559 4.879 4.320 -0.000 0.000 0.282 110 A C -0.872 176.774 177.584 0.104 0.000 1.071 110 A CA -0.389 51.721 52.037 0.122 0.000 0.838 110 A CB 0.333 19.395 19.000 0.104 0.000 1.361 110 A HN 0.621 nan 8.150 nan 0.000 0.408 111 I N 4.153 124.782 120.570 0.098 0.000 2.452 111 I HA 0.150 4.320 4.170 -0.000 0.000 0.287 111 I C -0.149 176.025 176.117 0.095 0.000 1.079 111 I CA 0.020 61.378 61.300 0.097 0.000 1.387 111 I CB 0.375 38.431 38.000 0.094 0.000 1.404 111 I HN 0.447 nan 8.210 nan 0.000 0.522 112 L N 4.797 126.075 121.223 0.091 0.000 2.335 112 L HA 0.501 4.841 4.340 -0.000 0.000 0.268 112 L C 0.187 177.113 176.870 0.093 0.000 1.016 112 L CA -0.517 54.376 54.840 0.089 0.000 0.805 112 L CB 1.603 43.705 42.059 0.072 0.000 1.311 112 L HN 0.501 nan 8.230 nan 0.000 0.456 113 S N 0.191 115.942 115.700 0.085 0.000 2.779 113 S HA 0.590 5.060 4.470 -0.000 0.000 0.293 113 S C -0.436 174.183 174.600 0.031 0.000 1.150 113 S CA -0.422 57.800 58.200 0.038 0.000 1.057 113 S CB 0.759 63.977 63.200 0.030 0.000 1.021 113 S HN 0.804 nan 8.310 nan 0.000 0.485 114 T N 0.888 115.445 114.554 0.005 0.000 2.927 114 T HA 0.501 4.851 4.350 -0.000 0.000 0.286 114 T C 1.306 175.994 174.700 -0.019 0.000 1.040 114 T CA -0.082 62.022 62.100 0.006 0.000 1.010 114 T CB 1.116 69.991 68.868 0.012 0.000 1.177 114 T HN 0.673 nan 8.240 nan 0.000 0.546 115 S N -0.710 114.980 115.700 -0.017 0.000 2.555 115 S HA 0.064 4.534 4.470 -0.000 0.000 0.230 115 S C 1.223 175.809 174.600 -0.023 0.000 0.978 115 S CA 0.100 58.284 58.200 -0.027 0.000 0.934 115 S CB -0.513 62.672 63.200 -0.025 0.000 0.766 115 S HN 0.710 nan 8.310 nan 0.000 0.533 116 K N 1.389 121.780 120.400 -0.015 0.000 2.410 116 K HA 0.354 4.674 4.320 -0.000 0.000 0.200 116 K C 0.917 177.509 176.600 -0.014 0.000 1.023 116 K CA 0.285 56.565 56.287 -0.011 0.000 1.149 116 K CB 0.085 32.584 32.500 -0.002 0.000 0.859 116 K HN 0.547 nan 8.250 nan 0.000 0.514 117 G N 0.434 109.218 108.800 -0.028 0.000 2.660 117 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.247 117 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.247 117 G C -0.724 174.157 174.900 -0.030 0.000 1.328 117 G CA -0.914 44.162 45.100 -0.040 0.000 0.884 117 G HN -0.036 nan 8.290 nan 0.000 0.531 118 V N 1.194 121.090 119.914 -0.029 0.000 2.455 118 V HA 0.591 4.711 4.120 -0.000 0.000 0.273 118 V C 0.755 176.871 176.094 0.038 0.000 1.045 118 V CA 0.651 62.958 62.300 0.011 0.000 0.976 118 V CB 0.129 31.975 31.823 0.039 0.000 0.993 118 V HN 0.894 nan 8.190 nan 0.000 0.475 119 L N 3.054 124.307 121.223 0.049 0.000 2.469 119 L HA 0.743 5.083 4.340 -0.000 0.000 0.256 119 L C 0.138 177.047 176.870 0.064 0.000 1.006 119 L CA -0.927 53.944 54.840 0.052 0.000 0.832 119 L CB 2.049 44.131 42.059 0.038 0.000 1.421 119 L HN 0.555 nan 8.230 nan 0.000 0.410 120 T N -3.234 111.360 114.554 0.067 0.000 2.813 120 T HA 0.109 4.459 4.350 -0.000 0.000 0.297 120 T C 0.911 175.650 174.700 0.064 0.000 1.036 120 T CA 0.177 62.324 62.100 0.077 0.000 1.044 120 T CB 0.736 69.653 68.868 0.082 0.000 0.993 120 T HN 0.838 nan 8.240 nan 0.000 0.535 121 D N 2.148 122.589 120.400 0.069 0.000 2.127 121 D HA -0.269 4.371 4.640 -0.000 0.000 0.190 121 D C 1.956 178.282 176.300 0.044 0.000 1.000 121 D CA 1.448 55.481 54.000 0.056 0.000 0.839 121 D CB -0.484 40.350 40.800 0.058 0.000 0.955 121 D HN 0.672 nan 8.370 nan 0.000 0.446 122 R N 0.981 121.506 120.500 0.042 0.000 2.136 122 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 122 R C 2.623 178.940 176.300 0.028 0.000 1.131 122 R CA 2.015 58.133 56.100 0.031 0.000 0.937 122 R CB -0.408 29.909 30.300 0.028 0.000 0.863 122 R HN 0.455 nan 8.270 nan 0.000 0.435 123 E N 0.151 120.370 120.200 0.032 0.000 2.035 123 E HA -0.262 4.088 4.350 -0.000 0.000 0.204 123 E C 2.115 178.731 176.600 0.026 0.000 1.025 123 E CA 1.495 57.912 56.400 0.028 0.000 0.835 123 E CB -0.287 29.433 29.700 0.033 0.000 0.764 123 E HN 0.419 nan 8.360 nan 0.000 0.457 124 A N 1.308 124.147 122.820 0.031 0.000 1.892 124 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 124 A C 2.122 179.720 177.584 0.024 0.000 1.188 124 A CA 1.995 54.049 52.037 0.029 0.000 0.631 124 A CB -0.634 18.388 19.000 0.036 0.000 0.822 124 A HN 0.125 nan 8.150 nan 0.000 0.447 125 R N -0.408 120.107 120.500 0.025 0.000 2.120 125 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 125 R C 2.296 178.606 176.300 0.016 0.000 1.123 125 R CA 1.793 57.905 56.100 0.020 0.000 0.975 125 R CB -0.211 30.102 30.300 0.020 0.000 0.866 125 R HN 0.622 nan 8.270 nan 0.000 0.446 126 K N 0.465 120.875 120.400 0.016 0.000 2.097 126 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 126 K C 1.238 177.844 176.600 0.011 0.000 1.050 126 K CA 1.136 57.431 56.287 0.012 0.000 0.938 126 K CB 0.089 32.597 32.500 0.013 0.000 0.718 126 K HN 0.243 nan 8.250 nan 0.000 0.442 127 L N 0.526 121.756 121.223 0.012 0.000 2.685 127 L HA 0.268 4.608 4.340 -0.000 0.000 0.233 127 L C 0.516 177.391 176.870 0.009 0.000 1.173 127 L CA 0.003 54.849 54.840 0.009 0.000 0.961 127 L CB -0.054 42.010 42.059 0.009 0.000 1.217 127 L HN 0.294 nan 8.230 nan 0.000 0.478 128 G N 2.250 111.057 108.800 0.011 0.000 2.334 128 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.279 128 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.279 128 G C -0.090 174.817 174.900 0.010 0.000 0.918 128 G CA 0.569 45.675 45.100 0.010 0.000 1.314 128 G HN 0.394 nan 8.290 nan 0.000 0.463 129 V N -1.112 118.811 119.914 0.015 0.000 3.012 129 V HA 1.039 5.159 4.120 -0.000 0.000 0.307 129 V C 0.487 176.596 176.094 0.024 0.000 1.166 129 V CA -0.148 62.161 62.300 0.015 0.000 0.974 129 V CB 1.843 33.673 31.823 0.012 0.000 1.040 129 V HN 1.414 nan 8.190 nan 0.000 0.428 130 G N -0.031 108.785 108.800 0.027 0.000 2.932 130 G HA2 1.010 4.970 3.960 -0.000 0.000 0.283 130 G HA3 1.010 4.970 3.960 -0.000 0.000 0.283 130 G C -0.135 174.799 174.900 0.056 0.000 1.336 130 G CA -0.439 44.687 45.100 0.043 0.000 1.056 130 G HN 1.916 nan 8.290 nan 0.000 0.522 131 G N -1.528 107.329 108.800 0.094 0.000 2.325 131 G HA2 0.374 4.334 3.960 -0.000 0.000 0.295 131 G HA3 0.374 4.334 3.960 -0.000 0.000 0.295 131 G C -1.323 173.707 174.900 0.217 0.000 1.274 131 G CA -0.683 44.501 45.100 0.139 0.000 0.857 131 G HN 0.666 nan 8.290 nan 0.000 0.499 132 E N 0.142 120.499 120.200 0.263 0.000 2.238 132 E HA 0.198 4.548 4.350 -0.000 0.000 0.264 132 E C 0.305 176.951 176.600 0.077 0.000 1.136 132 E CA -0.346 56.151 56.400 0.162 0.000 0.929 132 E CB 0.352 30.146 29.700 0.157 0.000 1.010 132 E HN 0.414 nan 8.360 nan 0.000 0.440 133 L N 7.244 128.485 121.223 0.030 0.000 2.451 133 L HA 0.046 4.386 4.340 -0.000 0.000 0.272 133 L C 0.914 177.795 176.870 0.019 0.000 1.258 133 L CA -0.144 54.717 54.840 0.034 0.000 1.132 133 L CB -0.095 41.979 42.059 0.024 0.000 1.361 133 L HN 0.801 nan 8.230 nan 0.000 0.438 134 I N 2.302 122.903 120.570 0.051 0.000 2.053 134 I HA -0.318 3.852 4.170 -0.000 0.000 0.227 134 I C 1.160 177.276 176.117 -0.001 0.000 1.017 134 I CA 1.583 62.907 61.300 0.039 0.000 1.315 134 I CB -0.311 37.745 38.000 0.092 0.000 1.036 134 I HN 0.666 nan 8.210 nan 0.000 0.386 135 C N -0.629 118.676 119.300 0.008 0.000 3.259 135 C HA 0.684 5.144 4.460 -0.000 0.000 0.328 135 C C -0.661 174.346 174.990 0.030 0.000 1.425 135 C CA -0.744 58.267 59.018 -0.012 0.000 1.465 135 C CB 1.298 29.003 27.740 -0.058 0.000 1.890 135 C HN 0.621 nan 8.230 nan 0.000 0.450 136 E N 0.526 120.750 120.200 0.040 0.000 2.731 136 E HA 0.534 4.884 4.350 -0.000 0.000 0.248 136 E C -1.342 175.331 176.600 0.121 0.000 1.084 136 E CA -0.467 56.004 56.400 0.118 0.000 0.776 136 E CB 1.051 30.859 29.700 0.180 0.000 1.404 136 E HN 0.538 nan 8.360 nan 0.000 0.395 137 V N 4.388 124.316 119.914 0.023 0.000 2.614 137 V HA 0.392 4.512 4.120 -0.000 0.000 0.291 137 V C 0.231 176.343 176.094 0.030 0.000 1.049 137 V CA 0.029 62.235 62.300 -0.158 0.000 1.038 137 V CB -0.348 31.220 31.823 -0.425 0.000 0.980 137 V HN 0.770 nan 8.190 nan 0.000 0.481 138 W N 0.000 121.241 121.300 -0.098 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.357 57.345 0.020 0.000 1.226 138 W CB 0.000 29.470 29.460 0.017 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535