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 1zkr_1_B DATA FIRST_RESID 0 DATA SEQUENCE MEIcPAVKRD VDLFLTGTPD EYVEQVAQYK ALPVVLENAR ILKNcVDAKM DATA SEQUENCE TEEDKENALS LLDKIYTSPL cVKMAETcPI FYDVFFAVAN GNELLLDLSL DATA SEQUENCE TKVNATEPER TAMKKIQDcY VENGLISRVL DGLVMTTISS SKDcM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.328 176.300 0.046 0.000 1.140 0 M CA 0.000 55.327 55.300 0.045 0.000 0.988 0 M CB 0.000 32.622 32.600 0.036 0.000 1.302 1 E N 1.091 121.304 120.200 0.021 0.000 2.404 1 E HA 0.484 4.834 4.350 0.000 0.000 0.261 1 E C -0.470 176.113 176.600 -0.029 0.000 1.074 1 E CA -0.575 55.824 56.400 -0.001 0.000 0.917 1 E CB 1.300 30.985 29.700 -0.025 0.000 0.965 1 E HN 0.525 nan 8.360 nan 0.000 0.433 2 I N 1.804 122.321 120.570 -0.089 0.000 2.813 2 I HA -0.111 4.059 4.170 0.000 0.000 0.287 2 I C 0.147 176.157 176.117 -0.178 0.000 1.196 2 I CA 0.059 61.258 61.300 -0.168 0.000 1.421 2 I CB 0.483 38.241 38.000 -0.403 0.000 1.365 2 I HN 0.778 nan 8.210 nan 0.000 0.591 3 c N 9.720 128.244 118.600 -0.126 0.000 2.590 3 c HA 0.102 4.672 4.570 0.000 0.000 0.411 3 c C -0.926 173.058 174.090 -0.176 0.000 1.420 3 c CA -1.005 55.256 56.329 -0.112 0.000 1.643 3 c CB -0.290 42.180 42.510 -0.067 0.000 2.528 3 c HN 0.746 nan 8.230 nan 0.000 0.606 4 P HA -0.123 nan 4.420 nan 0.000 0.216 4 P C 1.467 178.694 177.300 -0.122 0.000 1.150 4 P CA 2.558 65.568 63.100 -0.151 0.000 0.843 4 P CB -0.027 31.616 31.700 -0.094 0.000 0.787 5 A N -0.809 121.968 122.820 -0.071 0.000 1.978 5 A HA -0.160 4.160 4.320 0.000 0.000 0.220 5 A C 2.301 179.833 177.584 -0.087 0.000 1.170 5 A CA 1.737 53.758 52.037 -0.026 0.000 0.636 5 A CB -1.646 17.377 19.000 0.040 0.000 0.810 5 A HN 0.057 nan 8.150 nan 0.000 0.448 6 V N 0.061 119.876 119.914 -0.166 0.000 2.307 6 V HA -0.248 3.872 4.120 0.000 0.000 0.245 6 V C 2.491 178.430 176.094 -0.258 0.000 1.045 6 V CA 2.275 64.434 62.300 -0.236 0.000 1.024 6 V CB -0.659 30.981 31.823 -0.305 0.000 0.651 6 V HN 0.696 nan 8.190 nan 0.000 0.449 7 K N 0.229 120.420 120.400 -0.348 0.000 2.074 7 K HA -0.276 4.044 4.320 0.000 0.000 0.209 7 K C 2.393 178.929 176.600 -0.107 0.000 1.048 7 K CA 2.056 58.134 56.287 -0.349 0.000 0.926 7 K CB -0.205 31.955 32.500 -0.567 0.000 0.713 7 K HN 0.291 nan 8.250 nan 0.000 0.444 8 R N 0.449 120.906 120.500 -0.071 0.000 2.081 8 R HA -0.175 4.165 4.340 0.000 0.000 0.235 8 R C 1.942 178.296 176.300 0.090 0.000 1.131 8 R CA 2.185 58.295 56.100 0.018 0.000 0.960 8 R CB -0.338 29.978 30.300 0.027 0.000 0.856 8 R HN 0.352 nan 8.270 nan 0.000 0.436 9 D N -0.631 119.820 120.400 0.086 0.000 2.104 9 D HA -0.149 4.491 4.640 0.000 0.000 0.194 9 D C 1.779 178.234 176.300 0.258 0.000 0.994 9 D CA 1.651 55.758 54.000 0.178 0.000 0.830 9 D CB 0.092 40.940 40.800 0.081 0.000 0.959 9 D HN 0.083 nan 8.370 nan 0.000 0.452 10 V N 0.275 120.301 119.914 0.187 0.000 2.343 10 V HA -0.210 3.910 4.120 0.000 0.000 0.247 10 V C 2.113 178.367 176.094 0.268 0.000 1.051 10 V CA 2.146 64.608 62.300 0.270 0.000 1.036 10 V CB -0.766 31.228 31.823 0.285 0.000 0.654 10 V HN 0.297 nan 8.190 nan 0.000 0.451 11 D N -0.325 120.187 120.400 0.187 0.000 2.104 11 D HA -0.195 4.445 4.640 0.000 0.000 0.194 11 D C 1.950 178.330 176.300 0.132 0.000 0.994 11 D CA 1.152 55.237 54.000 0.142 0.000 0.830 11 D CB -0.108 40.752 40.800 0.101 0.000 0.959 11 D HN 0.253 nan 8.370 nan 0.000 0.452 12 L N -0.302 121.029 121.223 0.179 0.000 2.046 12 L HA -0.048 4.292 4.340 0.000 0.000 0.208 12 L C 1.948 178.922 176.870 0.172 0.000 1.077 12 L CA 1.368 56.331 54.840 0.206 0.000 0.747 12 L CB -0.903 41.333 42.059 0.296 0.000 0.896 12 L HN 0.148 nan 8.230 nan 0.000 0.432 13 F N -0.713 119.214 119.950 -0.040 0.000 2.120 13 F HA -0.271 4.256 4.527 -0.000 0.000 0.300 13 F C 1.908 177.541 175.800 -0.278 0.000 1.095 13 F CA 1.764 59.460 58.000 -0.506 0.000 1.249 13 F CB -0.299 38.447 39.000 -0.424 0.000 0.995 13 F HN 0.077 nan 8.300 nan 0.000 0.480 14 L N -0.337 120.759 121.223 -0.213 0.000 2.162 14 L HA -0.019 4.321 4.340 0.000 0.000 0.205 14 L C 2.449 179.210 176.870 -0.182 0.000 1.086 14 L CA 2.025 56.702 54.840 -0.272 0.000 0.778 14 L CB -1.282 40.731 42.059 -0.076 0.000 0.928 14 L HN 0.412 nan 8.230 nan 0.000 0.446 15 T N -4.686 109.821 114.554 -0.078 0.000 2.975 15 T HA 0.341 4.691 4.350 0.000 0.000 0.257 15 T C 0.964 175.655 174.700 -0.015 0.000 1.003 15 T CA 0.223 62.300 62.100 -0.039 0.000 0.932 15 T CB -0.097 68.769 68.868 -0.004 0.000 1.087 15 T HN 0.131 nan 8.240 nan 0.000 0.512 16 G N 1.988 110.792 108.800 0.007 0.000 2.580 16 G HA2 0.484 4.444 3.960 0.000 0.000 0.278 16 G HA3 0.484 4.444 3.960 0.000 0.000 0.278 16 G C 0.134 175.051 174.900 0.029 0.000 1.212 16 G CA -0.178 44.949 45.100 0.046 0.000 0.939 16 G HN 0.510 nan 8.290 nan 0.000 0.513 17 T N -1.328 113.254 114.554 0.047 0.000 2.868 17 T HA 0.306 4.656 4.350 0.000 0.000 0.292 17 T C -1.525 173.223 174.700 0.081 0.000 1.028 17 T CA -1.064 61.060 62.100 0.041 0.000 1.059 17 T CB 1.625 70.516 68.868 0.039 0.000 0.991 17 T HN 0.165 nan 8.240 nan 0.000 0.531 18 P HA -0.079 nan 4.420 nan 0.000 0.216 18 P C 1.063 178.449 177.300 0.143 0.000 1.153 18 P CA 1.036 64.210 63.100 0.124 0.000 0.858 18 P CB 0.001 31.747 31.700 0.077 0.000 0.789 19 D N -0.550 119.903 120.400 0.088 0.000 2.144 19 D HA -0.135 4.505 4.640 0.000 0.000 0.200 19 D C 1.920 178.264 176.300 0.072 0.000 0.978 19 D CA 1.048 55.088 54.000 0.067 0.000 0.833 19 D CB -0.426 40.399 40.800 0.042 0.000 0.961 19 D HN 0.326 nan 8.370 nan 0.000 0.470 20 E N -0.443 119.810 120.200 0.089 0.000 2.051 20 E HA -0.196 4.154 4.350 0.000 0.000 0.192 20 E C 1.972 178.649 176.600 0.128 0.000 0.991 20 E CA 0.647 57.100 56.400 0.090 0.000 0.799 20 E CB -0.206 29.548 29.700 0.090 0.000 0.748 20 E HN 0.312 nan 8.360 nan 0.000 0.449 21 Y N 1.482 121.825 120.300 0.071 0.000 2.097 21 Y HA -0.265 4.285 4.550 -0.001 0.000 0.282 21 Y C 2.122 178.087 175.900 0.109 0.000 1.152 21 Y CA 1.313 59.480 58.100 0.111 0.000 1.136 21 Y CB -0.503 38.045 38.460 0.146 0.000 0.975 21 Y HN -0.182 nan 8.280 nan 0.000 0.498 22 V N 2.115 121.981 119.914 -0.080 0.000 2.343 22 V HA -0.301 3.819 4.120 0.000 0.000 0.247 22 V C 2.424 178.442 176.094 -0.126 0.000 1.051 22 V CA 2.260 64.461 62.300 -0.166 0.000 1.036 22 V CB -0.996 30.828 31.823 0.001 0.000 0.654 22 V HN 0.650 nan 8.190 nan 0.000 0.451 23 E N 0.436 120.603 120.200 -0.055 0.000 2.204 23 E HA -0.296 4.054 4.350 0.000 0.000 0.194 23 E C 2.152 178.712 176.600 -0.067 0.000 0.989 23 E CA 1.385 57.758 56.400 -0.046 0.000 0.824 23 E CB -0.356 29.332 29.700 -0.019 0.000 0.756 23 E HN 0.658 nan 8.360 nan 0.000 0.477 24 Q N 1.406 121.164 119.800 -0.069 0.000 2.083 24 Q HA -0.093 4.247 4.340 0.000 0.000 0.198 24 Q C 2.353 178.332 176.000 -0.035 0.000 0.969 24 Q CA 1.364 57.140 55.803 -0.046 0.000 0.838 24 Q CB 0.103 28.861 28.738 0.032 0.000 0.900 24 Q HN 0.304 nan 8.270 nan 0.000 0.436 25 V N 1.566 121.393 119.914 -0.145 0.000 2.343 25 V HA -0.263 3.857 4.120 0.000 0.000 0.247 25 V C 2.537 178.638 176.094 0.012 0.000 1.051 25 V CA 1.804 64.060 62.300 -0.074 0.000 1.036 25 V CB -1.151 30.496 31.823 -0.294 0.000 0.654 25 V HN 0.458 nan 8.190 nan 0.000 0.451 26 A N -0.924 121.865 122.820 -0.052 0.000 2.019 26 A HA -0.229 4.091 4.320 0.000 0.000 0.219 26 A C 2.144 179.692 177.584 -0.060 0.000 1.164 26 A CA 1.379 53.394 52.037 -0.037 0.000 0.644 26 A CB -0.378 18.596 19.000 -0.044 0.000 0.805 26 A HN 0.539 nan 8.150 nan 0.000 0.449 27 Q N -1.410 118.308 119.800 -0.137 0.000 2.224 27 Q HA -0.152 4.188 4.340 0.000 0.000 0.203 27 Q C 1.525 177.340 176.000 -0.309 0.000 0.970 27 Q CA 1.451 57.098 55.803 -0.260 0.000 0.865 27 Q CB -0.353 28.140 28.738 -0.410 0.000 0.922 27 Q HN 0.894 nan 8.270 nan 0.000 0.445 28 Y N -0.026 120.257 120.300 -0.028 0.000 2.343 28 Y HA 0.102 4.652 4.550 -0.001 0.000 0.294 28 Y C 0.788 176.682 175.900 -0.011 0.000 1.122 28 Y CA 0.405 58.495 58.100 -0.017 0.000 1.173 28 Y CB 0.532 38.983 38.460 -0.016 0.000 1.077 28 Y HN -0.160 nan 8.280 nan 0.000 0.542 29 K N -0.141 120.343 120.400 0.140 0.000 2.695 29 K HA 0.604 4.924 4.320 0.000 0.000 0.255 29 K C -0.670 175.957 176.600 0.045 0.000 1.016 29 K CA -0.006 56.330 56.287 0.082 0.000 0.928 29 K CB 1.217 33.770 32.500 0.088 0.000 1.235 29 K HN -0.026 nan 8.250 nan 0.000 0.467 30 A N 5.252 128.088 122.820 0.027 0.000 2.415 30 A HA 0.317 4.637 4.320 0.000 0.000 0.248 30 A C 0.002 177.595 177.584 0.016 0.000 1.299 30 A CA -0.307 51.737 52.037 0.012 0.000 0.899 30 A CB -0.358 18.643 19.000 0.001 0.000 0.997 30 A HN 0.624 nan 8.150 nan 0.000 0.506 31 L N 0.277 121.515 121.223 0.024 0.000 2.513 31 L HA 0.069 4.409 4.340 0.000 0.000 0.272 31 L C -1.341 175.543 176.870 0.023 0.000 1.187 31 L CA -1.285 53.570 54.840 0.025 0.000 0.895 31 L CB 0.723 42.801 42.059 0.032 0.000 1.147 31 L HN 0.137 nan 8.230 nan 0.000 0.483 32 P HA -0.232 nan 4.420 nan 0.000 0.216 32 P C 1.684 178.999 177.300 0.026 0.000 1.157 32 P CA 0.972 64.084 63.100 0.020 0.000 0.880 32 P CB 0.239 31.950 31.700 0.018 0.000 0.791 33 V N -0.567 119.365 119.914 0.029 0.000 2.407 33 V HA -0.192 3.929 4.120 0.000 0.000 0.248 33 V C 2.087 178.206 176.094 0.043 0.000 1.055 33 V CA 1.840 64.161 62.300 0.035 0.000 1.049 33 V CB -0.888 30.957 31.823 0.036 0.000 0.662 33 V HN -0.092 nan 8.190 nan 0.000 0.455 34 V N 0.188 120.129 119.914 0.044 0.000 2.358 34 V HA -0.219 3.901 4.120 0.000 0.000 0.246 34 V C 2.383 178.504 176.094 0.046 0.000 1.047 34 V CA 2.301 64.633 62.300 0.052 0.000 1.035 34 V CB -0.516 31.338 31.823 0.052 0.000 0.658 34 V HN 0.520 nan 8.190 nan 0.000 0.452 35 L N -0.300 120.942 121.223 0.032 0.000 2.156 35 L HA -0.142 4.198 4.340 0.000 0.000 0.208 35 L C 2.513 179.407 176.870 0.041 0.000 1.095 35 L CA 1.607 56.462 54.840 0.024 0.000 0.770 35 L CB -0.547 41.519 42.059 0.013 0.000 0.914 35 L HN 0.421 nan 8.230 nan 0.000 0.439 36 E N 0.640 120.864 120.200 0.040 0.000 2.047 36 E HA -0.212 4.138 4.350 0.000 0.000 0.191 36 E C 1.904 178.535 176.600 0.052 0.000 0.987 36 E CA 1.193 57.618 56.400 0.042 0.000 0.799 36 E CB 0.172 29.892 29.700 0.033 0.000 0.752 36 E HN 0.402 nan 8.360 nan 0.000 0.449 37 N N 0.406 119.139 118.700 0.055 0.000 2.188 37 N HA -0.116 4.624 4.740 0.000 0.000 0.184 37 N C 1.538 177.096 175.510 0.080 0.000 1.018 37 N CA 1.207 54.291 53.050 0.056 0.000 0.858 37 N CB -0.386 38.138 38.487 0.061 0.000 0.989 37 N HN 0.238 nan 8.380 nan 0.000 0.426 38 A N 0.960 123.849 122.820 0.115 0.000 1.933 38 A HA -0.117 4.203 4.320 0.000 0.000 0.218 38 A C 2.266 180.018 177.584 0.281 0.000 1.175 38 A CA 1.285 53.458 52.037 0.226 0.000 0.628 38 A CB -0.407 18.690 19.000 0.161 0.000 0.814 38 A HN 0.244 nan 8.150 nan 0.000 0.444 39 R N -0.376 120.227 120.500 0.171 0.000 2.090 39 R HA 0.017 4.357 4.340 0.000 0.000 0.228 39 R C 1.887 178.250 176.300 0.104 0.000 1.110 39 R CA 1.304 57.496 56.100 0.153 0.000 0.973 39 R CB -0.346 30.012 30.300 0.097 0.000 0.869 39 R HN 0.531 nan 8.270 nan 0.000 0.440 40 I N 0.824 121.436 120.570 0.070 0.000 2.226 40 I HA -0.297 3.873 4.170 0.000 0.000 0.245 40 I C 2.239 178.368 176.117 0.019 0.000 1.100 40 I CA 0.843 62.162 61.300 0.032 0.000 1.374 40 I CB -0.210 37.800 38.000 0.017 0.000 1.057 40 I HN 0.243 nan 8.210 nan 0.000 0.413 41 L N 1.068 122.311 121.223 0.032 0.000 2.056 41 L HA -0.185 4.155 4.340 0.000 0.000 0.207 41 L C 2.383 179.298 176.870 0.074 0.000 1.078 41 L CA 1.863 56.700 54.840 -0.006 0.000 0.749 41 L CB -0.599 41.414 42.059 -0.077 0.000 0.901 41 L HN 0.039 nan 8.230 nan 0.000 0.433 42 K N -0.013 120.468 120.400 0.135 0.000 2.026 42 K HA -0.153 4.167 4.320 0.000 0.000 0.208 42 K C 1.888 178.431 176.600 -0.095 0.000 1.048 42 K CA 1.749 58.017 56.287 -0.032 0.000 0.929 42 K CB -0.496 32.059 32.500 0.093 0.000 0.713 42 K HN 0.322 nan 8.250 nan 0.000 0.439 43 N N 0.273 118.961 118.700 -0.020 0.000 2.149 43 N HA -0.185 4.555 4.740 0.000 0.000 0.188 43 N C 1.916 177.393 175.510 -0.055 0.000 1.019 43 N CA 1.357 54.388 53.050 -0.033 0.000 0.857 43 N CB -0.899 37.586 38.487 -0.004 0.000 0.997 43 N HN 0.390 nan 8.380 nan 0.000 0.426 44 c N 0.734 119.303 118.600 -0.052 0.000 2.453 44 c HA -0.023 4.547 4.570 0.000 0.000 0.277 44 c C 2.858 176.897 174.090 -0.085 0.000 1.262 44 c CA 1.167 57.463 56.329 -0.055 0.000 1.718 44 c CB -1.016 41.467 42.510 -0.045 0.000 2.031 44 c HN 0.361 nan 8.230 nan 0.000 0.480 45 V N 0.106 119.938 119.914 -0.137 0.000 2.407 45 V HA -0.104 4.016 4.120 0.000 0.000 0.248 45 V C 2.120 178.099 176.094 -0.191 0.000 1.055 45 V CA 2.679 64.862 62.300 -0.195 0.000 1.049 45 V CB -1.121 30.468 31.823 -0.389 0.000 0.662 45 V HN 0.391 nan 8.190 nan 0.000 0.455 46 D N 1.358 121.642 120.400 -0.193 0.000 2.144 46 D HA -0.037 4.603 4.640 0.000 0.000 0.199 46 D C 2.209 178.453 176.300 -0.093 0.000 0.984 46 D CA 1.975 55.888 54.000 -0.145 0.000 0.834 46 D CB -0.272 40.456 40.800 -0.121 0.000 0.955 46 D HN 0.617 nan 8.370 nan 0.000 0.465 47 A N 0.121 122.895 122.820 -0.076 0.000 1.975 47 A HA -0.064 4.256 4.320 0.000 0.000 0.215 47 A C 2.047 179.603 177.584 -0.047 0.000 1.170 47 A CA 1.037 53.043 52.037 -0.052 0.000 0.656 47 A CB -0.141 18.835 19.000 -0.040 0.000 0.821 47 A HN 0.104 nan 8.150 nan 0.000 0.449 48 K N -1.100 119.268 120.400 -0.053 0.000 2.166 48 K HA 0.168 4.488 4.320 0.000 0.000 0.201 48 K C 0.224 176.797 176.600 -0.044 0.000 1.052 48 K CA 0.264 56.525 56.287 -0.042 0.000 0.969 48 K CB -0.045 32.432 32.500 -0.039 0.000 0.761 48 K HN 0.466 nan 8.250 nan 0.000 0.459 49 M N 2.430 121.993 119.600 -0.060 0.000 2.144 49 M HA 0.089 4.569 4.480 0.000 0.000 0.356 49 M C 0.149 176.418 176.300 -0.052 0.000 1.217 49 M CA -0.618 54.648 55.300 -0.057 0.000 1.087 49 M CB 1.576 34.130 32.600 -0.077 0.000 1.609 49 M HN 0.132 nan 8.290 nan 0.000 0.467 50 T N -1.536 112.994 114.554 -0.039 0.000 2.726 50 T HA 0.120 4.470 4.350 0.000 0.000 0.294 50 T C 0.959 175.638 174.700 -0.036 0.000 1.013 50 T CA -0.456 61.624 62.100 -0.034 0.000 0.996 50 T CB 0.972 69.825 68.868 -0.025 0.000 1.016 50 T HN 0.779 nan 8.240 nan 0.000 0.529 51 E N -0.114 120.068 120.200 -0.030 0.000 2.085 51 E HA -0.213 4.138 4.350 0.000 0.000 0.194 51 E C 2.085 178.671 176.600 -0.023 0.000 0.994 51 E CA 1.398 57.781 56.400 -0.027 0.000 0.801 51 E CB -0.050 29.637 29.700 -0.021 0.000 0.743 51 E HN 0.860 nan 8.360 nan 0.000 0.453 52 E N 0.562 120.750 120.200 -0.020 0.000 2.077 52 E HA -0.225 4.126 4.350 0.000 0.000 0.193 52 E C 1.491 178.080 176.600 -0.018 0.000 0.989 52 E CA 1.297 57.688 56.400 -0.016 0.000 0.800 52 E CB 0.022 29.714 29.700 -0.014 0.000 0.746 52 E HN 0.221 nan 8.360 nan 0.000 0.452 53 D N 0.751 121.137 120.400 -0.022 0.000 2.123 53 D HA -0.152 4.488 4.640 0.000 0.000 0.196 53 D C 1.902 178.187 176.300 -0.026 0.000 0.992 53 D CA 1.058 55.044 54.000 -0.023 0.000 0.833 53 D CB -0.078 40.705 40.800 -0.029 0.000 0.954 53 D HN 0.222 nan 8.370 nan 0.000 0.455 54 K N 0.593 120.973 120.400 -0.033 0.000 2.097 54 K HA -0.102 4.218 4.320 0.000 0.000 0.205 54 K C 2.120 178.709 176.600 -0.018 0.000 1.050 54 K CA 0.748 57.014 56.287 -0.036 0.000 0.938 54 K CB 0.005 32.475 32.500 -0.051 0.000 0.718 54 K HN 0.195 nan 8.250 nan 0.000 0.442 55 E N 0.652 120.843 120.200 -0.014 0.000 2.085 55 E HA -0.164 4.186 4.350 0.000 0.000 0.194 55 E C 1.788 178.386 176.600 -0.005 0.000 0.994 55 E CA 0.992 57.388 56.400 -0.006 0.000 0.801 55 E CB 0.006 29.702 29.700 -0.006 0.000 0.743 55 E HN 0.264 nan 8.360 nan 0.000 0.453 56 N N 0.495 119.190 118.700 -0.009 0.000 2.188 56 N HA -0.097 4.643 4.740 0.000 0.000 0.184 56 N C 1.700 177.204 175.510 -0.010 0.000 1.018 56 N CA 1.131 54.176 53.050 -0.009 0.000 0.858 56 N CB -0.254 38.226 38.487 -0.011 0.000 0.989 56 N HN 0.113 nan 8.380 nan 0.000 0.426 57 A N 1.477 124.292 122.820 -0.007 0.000 1.902 57 A HA -0.058 4.262 4.320 0.000 0.000 0.217 57 A C 2.373 179.959 177.584 0.003 0.000 1.181 57 A CA 0.945 52.982 52.037 -0.000 0.000 0.623 57 A CB -0.774 18.233 19.000 0.011 0.000 0.818 57 A HN 0.199 nan 8.150 nan 0.000 0.443 58 L N 0.537 121.767 121.223 0.012 0.000 2.083 58 L HA -0.190 4.150 4.340 0.000 0.000 0.209 58 L C 3.000 179.876 176.870 0.010 0.000 1.083 58 L CA 1.552 56.408 54.840 0.026 0.000 0.752 58 L CB -0.502 41.578 42.059 0.034 0.000 0.899 58 L HN 0.608 nan 8.230 nan 0.000 0.433 59 S N -0.181 115.519 115.700 -0.001 0.000 2.383 59 S HA -0.159 4.311 4.470 0.000 0.000 0.227 59 S C 1.984 176.567 174.600 -0.029 0.000 1.026 59 S CA 0.591 58.788 58.200 -0.006 0.000 0.981 59 S CB -0.622 62.575 63.200 -0.005 0.000 0.818 59 S HN 0.323 nan 8.310 nan 0.000 0.472 60 L N 1.450 122.650 121.223 -0.039 0.000 2.056 60 L HA 0.069 4.409 4.340 0.000 0.000 0.207 60 L C 2.313 179.109 176.870 -0.124 0.000 1.078 60 L CA 1.616 56.419 54.840 -0.061 0.000 0.749 60 L CB -1.055 40.975 42.059 -0.048 0.000 0.901 60 L HN 0.382 nan 8.230 nan 0.000 0.433 61 L N -0.141 120.988 121.223 -0.157 0.000 2.042 61 L HA -0.269 4.071 4.340 0.000 0.000 0.210 61 L C 2.228 178.769 176.870 -0.547 0.000 1.076 61 L CA 1.640 56.244 54.840 -0.393 0.000 0.749 61 L CB -0.559 41.330 42.059 -0.284 0.000 0.893 61 L HN 0.253 nan 8.230 nan 0.000 0.432 62 D N -0.109 120.184 120.400 -0.178 0.000 2.144 62 D HA -0.173 4.467 4.640 0.000 0.000 0.199 62 D C 2.200 178.483 176.300 -0.028 0.000 0.984 62 D CA 1.057 55.049 54.000 -0.014 0.000 0.834 62 D CB 0.106 40.936 40.800 0.050 0.000 0.955 62 D HN 0.156 nan 8.370 nan 0.000 0.465 63 K N -0.141 120.224 120.400 -0.059 0.000 2.063 63 K HA -0.120 4.200 4.320 0.000 0.000 0.208 63 K C 2.178 178.750 176.600 -0.047 0.000 1.048 63 K CA 0.833 57.097 56.287 -0.037 0.000 0.928 63 K CB -0.106 32.372 32.500 -0.037 0.000 0.713 63 K HN 0.232 nan 8.250 nan 0.000 0.442 64 I N 0.059 120.552 120.570 -0.127 0.000 2.127 64 I HA -0.299 3.871 4.170 0.000 0.000 0.241 64 I C 1.953 178.072 176.117 0.003 0.000 1.075 64 I CA 1.357 62.596 61.300 -0.102 0.000 1.334 64 I CB -0.342 37.550 38.000 -0.179 0.000 1.040 64 I HN 0.133 nan 8.210 nan 0.000 0.405 65 Y N 0.808 121.129 120.300 0.035 0.000 2.421 65 Y HA -0.151 4.399 4.550 -0.000 0.000 0.292 65 Y C 2.773 178.676 175.900 0.005 0.000 1.136 65 Y CA 1.287 59.388 58.100 0.002 0.000 1.255 65 Y CB -1.372 37.072 38.460 -0.026 0.000 0.991 65 Y HN 0.336 nan 8.280 nan 0.000 0.552 66 T N -4.767 109.876 114.554 0.148 0.000 3.069 66 T HA 0.148 4.498 4.350 0.000 0.000 0.252 66 T C 0.873 175.611 174.700 0.063 0.000 1.053 66 T CA 0.090 62.245 62.100 0.090 0.000 0.964 66 T CB -0.183 68.726 68.868 0.069 0.000 1.005 66 T HN 0.067 nan 8.240 nan 0.000 0.532 67 S N 2.632 118.368 115.700 0.060 0.000 2.562 67 S HA 0.213 4.683 4.470 0.000 0.000 0.281 67 S C -1.476 173.155 174.600 0.051 0.000 1.333 67 S CA -1.249 56.978 58.200 0.046 0.000 1.052 67 S CB 0.913 64.138 63.200 0.042 0.000 0.884 67 S HN 0.057 nan 8.310 nan 0.000 0.506 68 P HA -0.065 nan 4.420 nan 0.000 0.219 68 P C 0.928 178.255 177.300 0.046 0.000 1.146 68 P CA 1.084 64.207 63.100 0.039 0.000 0.808 68 P CB 0.003 31.721 31.700 0.030 0.000 0.779 69 L N -2.202 119.050 121.223 0.048 0.000 2.551 69 L HA -0.070 4.270 4.340 0.000 0.000 0.228 69 L C 2.383 179.300 176.870 0.079 0.000 1.153 69 L CA 0.592 55.466 54.840 0.056 0.000 0.851 69 L CB -0.608 41.480 42.059 0.048 0.000 0.959 69 L HN 0.186 nan 8.230 nan 0.000 0.451 70 c N -1.670 116.981 118.600 0.085 0.000 2.508 70 c HA 0.114 4.684 4.570 0.000 0.000 0.303 70 c C 2.502 176.646 174.090 0.091 0.000 1.496 70 c CA 0.138 56.534 56.329 0.111 0.000 2.041 70 c CB -0.118 42.472 42.510 0.134 0.000 2.011 70 c HN 0.211 nan 8.230 nan 0.000 0.655 71 V N 1.935 121.893 119.914 0.073 0.000 2.407 71 V HA -0.037 4.083 4.120 0.000 0.000 0.245 71 V C 2.304 178.426 176.094 0.046 0.000 1.041 71 V CA 1.614 63.948 62.300 0.056 0.000 1.040 71 V CB -0.627 31.225 31.823 0.047 0.000 0.671 71 V HN 0.471 nan 8.190 nan 0.000 0.455 72 K N -0.602 119.824 120.400 0.043 0.000 2.487 72 K HA 0.158 4.478 4.320 0.000 0.000 0.192 72 K C 0.597 177.219 176.600 0.036 0.000 1.027 72 K CA 0.182 56.489 56.287 0.035 0.000 1.054 72 K CB -0.069 32.449 32.500 0.030 0.000 0.824 72 K HN 0.355 nan 8.250 nan 0.000 0.510 73 M N -0.208 119.419 119.600 0.045 0.000 2.247 73 M HA 0.149 4.629 4.480 0.000 0.000 0.326 73 M C 1.569 177.894 176.300 0.041 0.000 1.134 73 M CA -0.223 55.104 55.300 0.046 0.000 1.136 73 M CB 0.504 33.141 32.600 0.062 0.000 1.454 73 M HN -0.044 nan 8.290 nan 0.000 0.467 74 A N 1.108 123.949 122.820 0.035 0.000 1.933 74 A HA -0.065 4.255 4.320 0.000 0.000 0.218 74 A C 0.916 178.518 177.584 0.031 0.000 1.175 74 A CA 1.334 53.388 52.037 0.028 0.000 0.628 74 A CB -0.074 18.939 19.000 0.021 0.000 0.814 74 A HN 0.766 nan 8.150 nan 0.000 0.444 75 E N -1.084 119.141 120.200 0.042 0.000 2.285 75 E HA 0.316 4.666 4.350 0.000 0.000 0.254 75 E C -0.424 176.222 176.600 0.077 0.000 1.011 75 E CA -0.533 55.894 56.400 0.046 0.000 0.873 75 E CB 0.314 30.037 29.700 0.038 0.000 1.229 75 E HN 0.061 nan 8.360 nan 0.000 0.422 76 T N -0.066 114.542 114.554 0.089 0.000 2.853 76 T HA -0.056 4.294 4.350 0.000 0.000 0.298 76 T C 0.572 175.427 174.700 0.257 0.000 0.978 76 T CA -0.086 62.100 62.100 0.143 0.000 1.152 76 T CB -0.323 68.629 68.868 0.140 0.000 0.914 76 T HN 0.599 nan 8.240 nan 0.000 0.539 77 c N 9.189 127.915 118.600 0.209 0.000 2.456 77 c HA -0.079 4.492 4.570 0.000 0.000 0.164 77 c C -1.146 173.138 174.090 0.323 0.000 1.477 77 c CA -0.855 55.609 56.329 0.226 0.000 2.389 77 c CB -1.419 41.194 42.510 0.172 0.000 1.581 77 c HN 0.798 nan 8.230 nan 0.000 0.269 78 P HA -0.112 nan 4.420 nan 0.000 0.216 78 P C 1.568 179.020 177.300 0.253 0.000 1.153 78 P CA 1.087 64.358 63.100 0.285 0.000 0.848 78 P CB 0.002 31.804 31.700 0.169 0.000 0.787 79 I N -1.493 119.184 120.570 0.177 0.000 2.361 79 I HA -0.209 3.961 4.170 0.000 0.000 0.251 79 I C 2.033 178.208 176.117 0.096 0.000 1.133 79 I CA 1.153 62.523 61.300 0.118 0.000 1.413 79 I CB -0.736 37.312 38.000 0.080 0.000 1.073 79 I HN -0.187 nan 8.210 nan 0.000 0.424 80 F N 0.369 120.317 119.950 -0.003 0.000 2.075 80 F HA -0.301 4.226 4.527 -0.000 0.000 0.297 80 F C 2.061 177.796 175.800 -0.109 0.000 1.113 80 F CA 1.858 59.786 58.000 -0.120 0.000 1.218 80 F CB -0.701 38.159 39.000 -0.233 0.000 0.984 80 F HN 0.117 nan 8.300 nan 0.000 0.472 81 Y N 0.953 121.341 120.300 0.146 0.000 2.224 81 Y HA -0.221 4.329 4.550 -0.000 0.000 0.289 81 Y C 2.394 178.392 175.900 0.164 0.000 1.146 81 Y CA 1.522 59.724 58.100 0.170 0.000 1.182 81 Y CB -1.092 37.581 38.460 0.356 0.000 0.983 81 Y HN 0.104 nan 8.280 nan 0.000 0.524 82 D N -0.394 120.131 120.400 0.209 0.000 2.123 82 D HA -0.163 4.477 4.640 0.000 0.000 0.196 82 D C 2.380 178.691 176.300 0.018 0.000 0.992 82 D CA 1.445 55.522 54.000 0.127 0.000 0.833 82 D CB -0.580 40.267 40.800 0.079 0.000 0.954 82 D HN 0.168 nan 8.370 nan 0.000 0.455 83 V N 0.763 120.620 119.914 -0.095 0.000 2.261 83 V HA -0.227 3.893 4.120 0.000 0.000 0.246 83 V C 2.181 178.112 176.094 -0.271 0.000 1.047 83 V CA 1.377 63.570 62.300 -0.179 0.000 1.015 83 V CB -0.614 31.087 31.823 -0.204 0.000 0.642 83 V HN 0.080 nan 8.190 nan 0.000 0.446 84 F N 0.459 120.058 119.950 -0.585 0.000 2.095 84 F HA -0.218 4.309 4.527 0.000 0.000 0.298 84 F C 2.032 177.472 175.800 -0.600 0.000 1.104 84 F CA 1.856 59.433 58.000 -0.706 0.000 1.232 84 F CB -0.420 37.955 39.000 -1.043 0.000 0.987 84 F HN 0.128 nan 8.300 nan 0.000 0.475 85 F N -0.032 119.828 119.950 -0.150 0.000 2.325 85 F HA -0.003 4.524 4.527 0.000 0.000 0.299 85 F C 2.471 178.115 175.800 -0.261 0.000 1.090 85 F CA 0.766 58.650 58.000 -0.194 0.000 1.392 85 F CB -0.960 38.041 39.000 0.002 0.000 1.053 85 F HN 0.067 nan 8.300 nan 0.000 0.521 86 A N -0.090 122.675 122.820 -0.091 0.000 1.902 86 A HA -0.123 4.197 4.320 0.000 0.000 0.217 86 A C 2.337 179.781 177.584 -0.235 0.000 1.181 86 A CA 1.762 53.725 52.037 -0.124 0.000 0.623 86 A CB -1.148 17.800 19.000 -0.087 0.000 0.818 86 A HN 0.156 nan 8.150 nan 0.000 0.443 87 V N -0.182 119.514 119.914 -0.363 0.000 2.295 87 V HA -0.263 3.857 4.120 0.000 0.000 0.246 87 V C 3.031 178.700 176.094 -0.707 0.000 1.049 87 V CA 2.077 64.112 62.300 -0.443 0.000 1.024 87 V CB -1.113 30.421 31.823 -0.483 0.000 0.648 87 V HN 0.610 nan 8.190 nan 0.000 0.447 88 A N -0.429 121.742 122.820 -1.081 0.000 2.067 88 A HA -0.128 4.192 4.320 0.000 0.000 0.219 88 A C 1.837 179.040 177.584 -0.635 0.000 1.158 88 A CA 1.531 52.678 52.037 -1.485 0.000 0.661 88 A CB -0.376 17.883 19.000 -1.236 0.000 0.801 88 A HN 0.618 nan 8.150 nan 0.000 0.452 89 N N -1.177 117.318 118.700 -0.343 0.000 2.203 89 N HA 0.159 4.899 4.740 0.000 0.000 0.207 89 N C 0.911 176.363 175.510 -0.098 0.000 1.130 89 N CA 0.788 53.754 53.050 -0.140 0.000 0.861 89 N CB 0.724 39.173 38.487 -0.063 0.000 1.005 89 N HN 0.535 nan 8.380 nan 0.000 0.507 90 G N 2.012 110.737 108.800 -0.124 0.000 2.160 90 G HA2 -0.279 3.681 3.960 0.000 0.000 0.251 90 G HA3 -0.279 3.681 3.960 0.000 0.000 0.251 90 G C 0.021 174.889 174.900 -0.053 0.000 1.008 90 G CA -0.033 45.030 45.100 -0.063 0.000 0.724 90 G HN 0.351 nan 8.290 nan 0.000 0.514 91 N N 0.703 119.362 118.700 -0.067 0.000 2.482 91 N HA 0.219 4.959 4.740 0.000 0.000 0.242 91 N C 1.156 176.638 175.510 -0.046 0.000 1.100 91 N CA 0.284 53.306 53.050 -0.046 0.000 0.946 91 N CB 0.585 39.048 38.487 -0.040 0.000 1.227 91 N HN 0.604 nan 8.380 nan 0.000 0.508 92 E N 2.694 122.873 120.200 -0.035 0.000 2.106 92 E HA -0.161 4.189 4.350 0.000 0.000 0.192 92 E C 1.502 178.086 176.600 -0.028 0.000 0.984 92 E CA 0.644 57.026 56.400 -0.031 0.000 0.806 92 E CB 0.196 29.883 29.700 -0.022 0.000 0.750 92 E HN 0.555 nan 8.360 nan 0.000 0.458 93 L N 0.637 121.847 121.223 -0.023 0.000 2.017 93 L HA -0.170 4.170 4.340 0.000 0.000 0.208 93 L C 2.309 179.167 176.870 -0.020 0.000 1.073 93 L CA 1.368 56.197 54.840 -0.018 0.000 0.745 93 L CB -0.465 41.585 42.059 -0.014 0.000 0.894 93 L HN 0.265 nan 8.230 nan 0.000 0.432 94 L N -1.260 119.949 121.223 -0.022 0.000 2.093 94 L HA -0.129 4.211 4.340 0.000 0.000 0.208 94 L C 2.225 179.077 176.870 -0.029 0.000 1.085 94 L CA 1.585 56.413 54.840 -0.021 0.000 0.755 94 L CB -0.737 41.311 42.059 -0.018 0.000 0.904 94 L HN 0.362 nan 8.230 nan 0.000 0.435 95 L N -0.437 120.760 121.223 -0.042 0.000 2.017 95 L HA -0.208 4.132 4.340 0.000 0.000 0.208 95 L C 2.095 178.941 176.870 -0.039 0.000 1.073 95 L CA 1.964 56.772 54.840 -0.053 0.000 0.745 95 L CB -1.041 40.978 42.059 -0.067 0.000 0.894 95 L HN 0.294 nan 8.230 nan 0.000 0.432 96 D N -0.565 119.817 120.400 -0.030 0.000 2.144 96 D HA -0.176 4.464 4.640 0.000 0.000 0.199 96 D C 2.331 178.619 176.300 -0.019 0.000 0.984 96 D CA 1.536 55.522 54.000 -0.023 0.000 0.834 96 D CB -0.109 40.680 40.800 -0.019 0.000 0.955 96 D HN 0.382 nan 8.370 nan 0.000 0.465 97 L N 0.488 121.701 121.223 -0.017 0.000 2.046 97 L HA -0.143 4.197 4.340 0.000 0.000 0.208 97 L C 2.492 179.356 176.870 -0.010 0.000 1.077 97 L CA 0.846 55.680 54.840 -0.011 0.000 0.747 97 L CB -0.232 41.822 42.059 -0.008 0.000 0.896 97 L HN -0.066 nan 8.230 nan 0.000 0.432 98 S N -0.100 115.591 115.700 -0.015 0.000 2.387 98 S HA -0.049 4.421 4.470 0.000 0.000 0.226 98 S C 1.961 176.549 174.600 -0.019 0.000 1.026 98 S CA 0.911 59.102 58.200 -0.015 0.000 0.972 98 S CB -0.191 62.996 63.200 -0.022 0.000 0.814 98 S HN 0.280 nan 8.310 nan 0.000 0.477 99 L N 1.163 122.370 121.223 -0.026 0.000 2.083 99 L HA -0.104 4.236 4.340 0.000 0.000 0.209 99 L C 2.586 179.445 176.870 -0.018 0.000 1.083 99 L CA 1.093 55.917 54.840 -0.027 0.000 0.752 99 L CB -1.143 40.898 42.059 -0.030 0.000 0.899 99 L HN 0.295 nan 8.230 nan 0.000 0.433 100 T N -0.442 114.104 114.554 -0.014 0.000 2.788 100 T HA -0.166 4.184 4.350 0.000 0.000 0.268 100 T C 1.850 176.546 174.700 -0.006 0.000 1.044 100 T CA 1.105 63.199 62.100 -0.009 0.000 1.139 100 T CB -0.086 68.778 68.868 -0.007 0.000 0.867 100 T HN 0.300 nan 8.240 nan 0.000 0.454 101 K N 1.139 121.536 120.400 -0.004 0.000 2.211 101 K HA -0.044 4.276 4.320 0.000 0.000 0.204 101 K C 1.832 178.433 176.600 0.001 0.000 1.047 101 K CA 1.139 57.427 56.287 0.001 0.000 0.935 101 K CB -0.159 32.345 32.500 0.006 0.000 0.728 101 K HN 0.403 nan 8.250 nan 0.000 0.452 102 V N -1.806 118.105 119.914 -0.005 0.000 3.271 102 V HA 0.184 4.304 4.120 0.000 0.000 0.327 102 V C -0.408 175.681 176.094 -0.009 0.000 1.389 102 V CA -0.630 61.666 62.300 -0.007 0.000 1.156 102 V CB -0.667 31.146 31.823 -0.016 0.000 1.103 102 V HN 0.269 nan 8.190 nan 0.000 0.453 103 N N 0.500 119.196 118.700 -0.007 0.000 2.735 103 N HA -0.179 4.562 4.740 0.000 0.000 0.248 103 N C 0.504 176.008 175.510 -0.010 0.000 1.083 103 N CA 1.053 54.099 53.050 -0.007 0.000 0.703 103 N CB -1.358 37.127 38.487 -0.003 0.000 1.005 103 N HN 1.113 nan 8.380 nan 0.000 0.550 104 A N 0.602 123.414 122.820 -0.014 0.000 2.540 104 A HA 0.312 4.632 4.320 0.000 0.000 0.239 104 A C 1.339 178.915 177.584 -0.013 0.000 1.061 104 A CA 0.765 52.792 52.037 -0.017 0.000 0.758 104 A CB 0.189 19.177 19.000 -0.020 0.000 0.991 104 A HN 0.460 nan 8.150 nan 0.000 0.502 105 T N 0.323 114.870 114.554 -0.012 0.000 2.788 105 T HA 0.249 4.599 4.350 0.000 0.000 0.287 105 T C 0.881 175.574 174.700 -0.011 0.000 1.007 105 T CA -0.081 62.013 62.100 -0.010 0.000 1.005 105 T CB 0.636 69.499 68.868 -0.009 0.000 1.012 105 T HN 0.612 nan 8.240 nan 0.000 0.530 106 E N 1.135 121.329 120.200 -0.009 0.000 2.058 106 E HA -0.058 4.293 4.350 0.000 0.000 0.194 106 E C -0.449 176.145 176.600 -0.010 0.000 0.997 106 E CA 1.454 57.848 56.400 -0.010 0.000 0.801 106 E CB -1.808 27.887 29.700 -0.008 0.000 0.746 106 E HN 0.610 nan 8.360 nan 0.000 0.450 107 P HA -0.095 nan 4.420 nan 0.000 0.218 107 P C 1.139 178.431 177.300 -0.012 0.000 1.149 107 P CA 1.171 64.265 63.100 -0.010 0.000 0.817 107 P CB -0.004 31.691 31.700 -0.009 0.000 0.785 108 E N -0.292 119.900 120.200 -0.013 0.000 2.051 108 E HA -0.168 4.182 4.350 0.000 0.000 0.192 108 E C 2.179 178.768 176.600 -0.017 0.000 0.991 108 E CA 0.934 57.325 56.400 -0.016 0.000 0.799 108 E CB -0.294 29.395 29.700 -0.018 0.000 0.748 108 E HN 0.217 nan 8.360 nan 0.000 0.449 109 R N 0.196 120.686 120.500 -0.017 0.000 2.091 109 R HA -0.114 4.226 4.340 0.000 0.000 0.238 109 R C 2.477 178.768 176.300 -0.015 0.000 1.136 109 R CA 1.674 57.764 56.100 -0.018 0.000 0.959 109 R CB -0.571 29.719 30.300 -0.016 0.000 0.856 109 R HN 0.152 nan 8.270 nan 0.000 0.437 110 T N 0.990 115.536 114.554 -0.013 0.000 2.720 110 T HA -0.176 4.175 4.350 0.000 0.000 0.268 110 T C 1.938 176.631 174.700 -0.011 0.000 1.037 110 T CA 1.590 63.684 62.100 -0.011 0.000 1.144 110 T CB -0.237 68.625 68.868 -0.011 0.000 0.864 110 T HN 0.417 nan 8.240 nan 0.000 0.444 111 A N 1.577 124.390 122.820 -0.011 0.000 1.898 111 A HA -0.035 4.285 4.320 0.000 0.000 0.216 111 A C 2.284 179.866 177.584 -0.003 0.000 1.181 111 A CA 1.301 53.332 52.037 -0.010 0.000 0.620 111 A CB -0.496 18.497 19.000 -0.011 0.000 0.819 111 A HN 0.306 nan 8.150 nan 0.000 0.442 112 M N -0.128 119.468 119.600 -0.006 0.000 2.229 112 M HA -0.071 4.409 4.480 0.000 0.000 0.264 112 M C 1.802 178.101 176.300 -0.002 0.000 1.063 112 M CA 1.373 56.671 55.300 -0.003 0.000 1.114 112 M CB -1.171 31.415 32.600 -0.022 0.000 1.387 112 M HN 0.394 nan 8.290 nan 0.000 0.420 113 K N 0.249 120.645 120.400 -0.008 0.000 2.148 113 K HA -0.116 4.204 4.320 0.000 0.000 0.204 113 K C 2.009 178.613 176.600 0.008 0.000 1.050 113 K CA 0.943 57.227 56.287 -0.005 0.000 0.942 113 K CB -0.027 32.468 32.500 -0.009 0.000 0.724 113 K HN 0.364 nan 8.250 nan 0.000 0.446 114 K N 0.738 121.142 120.400 0.007 0.000 2.057 114 K HA -0.093 4.227 4.320 0.000 0.000 0.207 114 K C 2.056 178.674 176.600 0.030 0.000 1.049 114 K CA 1.202 57.494 56.287 0.009 0.000 0.931 114 K CB -0.146 32.350 32.500 -0.007 0.000 0.714 114 K HN 0.112 nan 8.250 nan 0.000 0.440 115 I N 1.207 121.810 120.570 0.054 0.000 2.179 115 I HA -0.319 3.851 4.170 0.000 0.000 0.242 115 I C 2.843 179.063 176.117 0.172 0.000 1.088 115 I CA 1.329 62.705 61.300 0.126 0.000 1.357 115 I CB -0.334 37.771 38.000 0.174 0.000 1.051 115 I HN 0.266 nan 8.210 nan 0.000 0.409 116 Q N 0.947 120.808 119.800 0.102 0.000 2.096 116 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 116 Q C 1.705 177.766 176.000 0.103 0.000 0.982 116 Q CA 1.954 57.809 55.803 0.086 0.000 0.850 116 Q CB 0.026 28.759 28.738 -0.008 0.000 0.901 116 Q HN 0.431 nan 8.270 nan 0.000 0.422 117 D N -0.244 120.192 120.400 0.060 0.000 2.149 117 D HA -0.153 4.487 4.640 0.000 0.000 0.198 117 D C 1.840 178.170 176.300 0.049 0.000 0.990 117 D CA 1.025 55.051 54.000 0.044 0.000 0.839 117 D CB -0.412 40.401 40.800 0.021 0.000 0.948 117 D HN 0.339 nan 8.370 nan 0.000 0.460 118 c N -0.048 118.580 118.600 0.048 0.000 2.435 118 c HA -0.125 4.445 4.570 0.000 0.000 0.279 118 c C 2.464 176.534 174.090 -0.033 0.000 1.321 118 c CA 0.060 56.387 56.329 -0.003 0.000 1.752 118 c CB -1.217 41.275 42.510 -0.030 0.000 1.959 118 c HN 0.378 nan 8.230 nan 0.000 0.500 119 Y N 0.075 120.371 120.300 -0.006 0.000 2.242 119 Y HA -0.129 4.422 4.550 0.002 0.000 0.291 119 Y C 2.508 178.398 175.900 -0.015 0.000 1.137 119 Y CA 1.370 59.457 58.100 -0.022 0.000 1.181 119 Y CB -0.323 38.094 38.460 -0.072 0.000 0.989 119 Y HN 0.094 nan 8.280 nan 0.000 0.527 120 V N 0.013 120.007 119.914 0.134 0.000 2.548 120 V HA -0.183 3.937 4.120 0.000 0.000 0.249 120 V C 0.916 177.037 176.094 0.045 0.000 1.055 120 V CA 0.895 63.239 62.300 0.073 0.000 1.065 120 V CB -0.515 31.336 31.823 0.047 0.000 0.681 120 V HN 0.288 nan 8.190 nan 0.000 0.462 121 E N 1.175 121.396 120.200 0.034 0.000 2.376 121 E HA -0.095 4.255 4.350 0.000 0.000 0.266 121 E C 0.627 177.235 176.600 0.014 0.000 1.009 121 E CA 0.112 56.522 56.400 0.017 0.000 0.902 121 E CB 0.017 29.720 29.700 0.006 0.000 0.972 121 E HN 0.360 nan 8.360 nan 0.000 0.439 122 N N 3.042 121.750 118.700 0.013 0.000 2.741 122 N HA -0.204 4.536 4.740 0.000 0.000 0.250 122 N C 0.394 175.914 175.510 0.017 0.000 1.115 122 N CA 1.554 54.611 53.050 0.012 0.000 0.724 122 N CB -1.449 37.043 38.487 0.008 0.000 1.090 122 N HN 0.928 nan 8.380 nan 0.000 0.558 123 G N -0.362 108.451 108.800 0.022 0.000 2.168 123 G HA2 -0.351 3.610 3.960 0.000 0.000 0.257 123 G HA3 -0.351 3.610 3.960 0.000 0.000 0.257 123 G C 0.973 175.895 174.900 0.037 0.000 0.997 123 G CA 0.596 45.713 45.100 0.027 0.000 0.708 123 G HN 0.628 nan 8.290 nan 0.000 0.520 124 L N 0.340 121.586 121.223 0.040 0.000 2.191 124 L HA -0.025 4.315 4.340 0.000 0.000 0.212 124 L C 2.879 179.803 176.870 0.090 0.000 1.103 124 L CA 2.125 56.995 54.840 0.049 0.000 0.769 124 L CB -0.265 41.805 42.059 0.019 0.000 0.908 124 L HN 0.589 nan 8.230 nan 0.000 0.438 125 I N -2.458 118.173 120.570 0.102 0.000 2.335 125 I HA -0.248 3.922 4.170 0.000 0.000 0.251 125 I C 2.300 178.461 176.117 0.074 0.000 1.129 125 I CA 1.414 62.778 61.300 0.106 0.000 1.402 125 I CB -0.802 37.238 38.000 0.067 0.000 1.069 125 I HN 0.094 nan 8.210 nan 0.000 0.424 126 S N 0.597 116.330 115.700 0.056 0.000 2.428 126 S HA -0.019 4.451 4.470 0.000 0.000 0.230 126 S C 2.077 176.706 174.600 0.049 0.000 1.014 126 S CA 1.003 59.229 58.200 0.044 0.000 0.957 126 S CB -0.165 63.055 63.200 0.033 0.000 0.784 126 S HN 0.467 nan 8.310 nan 0.000 0.499 127 R N 0.973 121.507 120.500 0.057 0.000 2.090 127 R HA 0.099 4.439 4.340 0.000 0.000 0.219 127 R C 0.625 176.969 176.300 0.075 0.000 1.100 127 R CA 0.326 56.460 56.100 0.057 0.000 0.991 127 R CB -0.365 29.965 30.300 0.050 0.000 0.893 127 R HN 0.334 nan 8.270 nan 0.000 0.443 128 V N 0.998 120.974 119.914 0.103 0.000 2.788 128 V HA 0.034 4.154 4.120 0.000 0.000 0.307 128 V C 0.477 176.644 176.094 0.121 0.000 1.069 128 V CA 0.079 62.459 62.300 0.133 0.000 1.173 128 V CB 0.303 32.259 31.823 0.222 0.000 0.925 128 V HN 0.160 nan 8.190 nan 0.000 0.492 129 L N 4.859 126.156 121.223 0.123 0.000 2.480 129 L HA 0.255 4.595 4.340 0.000 0.000 0.243 129 L C 0.597 177.566 176.870 0.164 0.000 1.315 129 L CA -0.333 54.578 54.840 0.117 0.000 1.231 129 L CB -0.698 41.419 42.059 0.097 0.000 1.444 129 L HN 0.862 nan 8.230 nan 0.000 0.409 130 D N 0.661 121.175 120.400 0.190 0.000 2.383 130 D HA 0.198 4.838 4.640 0.000 0.000 0.252 130 D C 1.021 177.574 176.300 0.421 0.000 1.166 130 D CA 0.554 54.733 54.000 0.298 0.000 0.879 130 D CB 2.021 42.972 40.800 0.252 0.000 1.164 130 D HN 0.473 nan 8.370 nan 0.000 0.462 131 G N 2.156 111.295 108.800 0.566 0.000 2.307 131 G HA2 -0.284 3.676 3.960 0.000 0.000 0.210 131 G HA3 -0.284 3.676 3.960 0.000 0.000 0.210 131 G C 0.845 175.905 174.900 0.267 0.000 1.005 131 G CA 0.168 45.578 45.100 0.517 0.000 0.634 131 G HN 0.527 nan 8.290 nan 0.000 0.496 132 L N 0.891 122.230 121.223 0.193 0.000 1.976 132 L HA -0.010 4.330 4.340 0.000 0.000 0.209 132 L C 2.950 179.879 176.870 0.098 0.000 1.071 132 L CA 2.419 57.331 54.840 0.119 0.000 0.746 132 L CB -0.435 41.684 42.059 0.100 0.000 0.890 132 L HN 0.244 nan 8.230 nan 0.000 0.432 133 V N -0.407 119.568 119.914 0.101 0.000 2.307 133 V HA -0.334 3.786 4.120 0.000 0.000 0.245 133 V C 2.415 178.497 176.094 -0.020 0.000 1.045 133 V CA 1.961 64.287 62.300 0.043 0.000 1.024 133 V CB -0.442 31.412 31.823 0.051 0.000 0.651 133 V HN 0.469 nan 8.190 nan 0.000 0.449 134 M N 0.103 119.720 119.600 0.028 0.000 2.117 134 M HA -0.147 4.333 4.480 0.000 0.000 0.262 134 M C 2.115 178.435 176.300 0.034 0.000 1.065 134 M CA 2.048 57.333 55.300 -0.025 0.000 1.114 134 M CB -0.946 31.625 32.600 -0.048 0.000 1.361 134 M HN 0.319 nan 8.290 nan 0.000 0.408 135 T N -0.621 113.986 114.554 0.088 0.000 2.746 135 T HA -0.152 4.198 4.350 0.000 0.000 0.267 135 T C 1.790 176.487 174.700 -0.005 0.000 1.039 135 T CA 2.104 64.225 62.100 0.036 0.000 1.142 135 T CB -0.540 68.351 68.868 0.038 0.000 0.866 135 T HN 0.665 nan 8.240 nan 0.000 0.444 136 T N 1.228 115.779 114.554 -0.006 0.000 2.821 136 T HA -0.008 4.342 4.350 0.000 0.000 0.267 136 T C 1.980 176.638 174.700 -0.070 0.000 1.046 136 T CA 0.879 62.976 62.100 -0.004 0.000 1.139 136 T CB -0.498 68.403 68.868 0.055 0.000 0.871 136 T HN 0.386 nan 8.240 nan 0.000 0.454 137 I N 1.060 121.478 120.570 -0.253 0.000 2.163 137 I HA -0.106 4.064 4.170 0.000 0.000 0.240 137 I C 2.879 178.902 176.117 -0.156 0.000 1.081 137 I CA 1.343 62.382 61.300 -0.436 0.000 1.353 137 I CB -0.552 37.057 38.000 -0.652 0.000 1.054 137 I HN 0.258 nan 8.210 nan 0.000 0.407 138 S N 0.509 116.156 115.700 -0.088 0.000 2.447 138 S HA -0.101 4.369 4.470 0.000 0.000 0.233 138 S C 1.812 176.394 174.600 -0.030 0.000 1.006 138 S CA 1.468 59.651 58.200 -0.028 0.000 0.957 138 S CB -0.227 62.972 63.200 -0.002 0.000 0.773 138 S HN 0.599 nan 8.310 nan 0.000 0.507 139 S N 1.063 116.746 115.700 -0.028 0.000 2.557 139 S HA 0.208 4.678 4.470 0.000 0.000 0.223 139 S C 0.644 175.249 174.600 0.007 0.000 0.969 139 S CA -0.402 57.789 58.200 -0.015 0.000 0.927 139 S CB -0.166 63.023 63.200 -0.017 0.000 0.806 139 S HN 0.394 nan 8.310 nan 0.000 0.489 140 S N 1.301 117.013 115.700 0.020 0.000 2.593 140 S HA 0.368 4.838 4.470 0.000 0.000 0.269 140 S C 0.902 175.526 174.600 0.040 0.000 1.334 140 S CA -0.739 57.494 58.200 0.055 0.000 1.015 140 S CB 0.875 64.149 63.200 0.123 0.000 0.912 140 S HN 0.315 nan 8.310 nan 0.000 0.541 141 K N 0.756 121.180 120.400 0.041 0.000 2.103 141 K HA -0.160 4.160 4.320 0.000 0.000 0.207 141 K C 1.324 177.939 176.600 0.026 0.000 1.048 141 K CA 1.978 58.280 56.287 0.026 0.000 0.930 141 K CB -0.518 31.995 32.500 0.022 0.000 0.716 141 K HN 0.821 nan 8.250 nan 0.000 0.444 142 D N -0.108 120.316 120.400 0.041 0.000 2.309 142 D HA -0.133 4.507 4.640 0.000 0.000 0.212 142 D C 1.149 177.461 176.300 0.021 0.000 0.968 142 D CA 0.705 54.726 54.000 0.034 0.000 0.882 142 D CB -0.480 40.351 40.800 0.051 0.000 0.918 142 D HN 0.128 nan 8.370 nan 0.000 0.503 143 c N 0.890 119.501 118.600 0.018 0.000 2.697 143 c HA 0.303 4.873 4.570 0.000 0.000 0.267 143 c C 1.098 175.188 174.090 0.000 0.000 1.278 143 c CA -0.644 55.687 56.329 0.003 0.000 1.708 143 c CB -1.645 40.864 42.510 -0.003 0.000 1.860 143 c HN 0.404 nan 8.230 nan 0.000 0.589 144 M N 0.000 119.602 119.600 0.003 0.000 2.572 144 M HA 0.000 4.480 4.480 0.000 0.000 0.227 144 M CA 0.000 55.300 55.300 0.001 0.000 0.988 144 M CB 0.000 32.601 32.600 0.001 0.000 1.302 144 M HN 0.000 nan 8.290 nan 0.000 0.411