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 1unh_1_D DATA FIRST_RESID 147 DATA SEQUENCE STSELLRCLG EFLCRRCYRL KHLSPTDPVL WLRSVDRSLL LQGWQDQGFI DATA SEQUENCE TPANVVFLYM LCRDVISSEV GSDHELQAVL LTCLYLSYSY MGNEISYPLK DATA SEQUENCE PFLVESCKEA FWDRCLSVIN LMSSKMLQIN ADPHYFTQVF SDLKNESG 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 147 S HA 0.000 nan 4.470 nan 0.000 0.327 147 S C 0.000 174.623 174.600 0.039 0.000 1.055 147 S CA 0.000 58.227 58.200 0.045 0.000 1.107 147 S CB 0.000 63.215 63.200 0.026 0.000 0.593 148 T N 1.663 116.235 114.554 0.030 0.000 2.720 148 T HA -0.115 4.233 4.350 -0.003 0.000 0.268 148 T C 2.421 177.129 174.700 0.015 0.000 1.037 148 T CA 2.197 64.312 62.100 0.025 0.000 1.144 148 T CB -0.335 68.545 68.868 0.019 0.000 0.864 148 T HN 1.043 nan 8.240 nan 0.000 0.444 149 S N 1.882 117.588 115.700 0.010 0.000 2.359 149 S HA -0.257 4.211 4.470 -0.003 0.000 0.222 149 S C 2.193 176.786 174.600 -0.011 0.000 1.038 149 S CA 2.229 60.430 58.200 0.002 0.000 1.051 149 S CB -0.437 62.764 63.200 0.002 0.000 0.944 149 S HN 0.807 nan 8.310 nan 0.000 0.433 150 E N 0.982 121.172 120.200 -0.017 0.000 2.085 150 E HA -0.146 4.202 4.350 -0.003 0.000 0.194 150 E C 2.207 178.770 176.600 -0.063 0.000 0.994 150 E CA 1.587 57.963 56.400 -0.039 0.000 0.801 150 E CB -0.676 28.999 29.700 -0.042 0.000 0.743 150 E HN 0.589 nan 8.360 nan 0.000 0.453 151 L N 0.404 121.594 121.223 -0.055 0.000 2.156 151 L HA -0.084 4.254 4.340 -0.003 0.000 0.208 151 L C 2.611 179.440 176.870 -0.068 0.000 1.095 151 L CA 0.670 55.456 54.840 -0.091 0.000 0.770 151 L CB -0.359 41.669 42.059 -0.052 0.000 0.914 151 L HN 0.176 nan 8.230 nan 0.000 0.439 152 L N -0.767 120.442 121.223 -0.024 0.000 2.083 152 L HA -0.165 4.173 4.340 -0.003 0.000 0.209 152 L C 2.918 179.778 176.870 -0.018 0.000 1.083 152 L CA 1.007 55.846 54.840 -0.001 0.000 0.752 152 L CB -0.452 41.617 42.059 0.017 0.000 0.899 152 L HN 0.201 nan 8.230 nan 0.000 0.433 153 R N -0.628 119.851 120.500 -0.036 0.000 2.092 153 R HA -0.130 4.208 4.340 -0.003 0.000 0.231 153 R C 2.330 178.601 176.300 -0.049 0.000 1.119 153 R CA 1.554 57.627 56.100 -0.044 0.000 0.970 153 R CB -0.806 29.466 30.300 -0.047 0.000 0.864 153 R HN 0.437 nan 8.270 nan 0.000 0.440 154 C N 0.740 119.992 119.300 -0.079 0.000 2.411 154 C HA -0.073 4.385 4.460 -0.003 0.000 0.279 154 C C 2.725 177.679 174.990 -0.059 0.000 1.288 154 C CA 0.390 59.342 59.018 -0.110 0.000 1.764 154 C CB -1.041 26.570 27.740 -0.215 0.000 1.974 154 C HN 0.456 nan 8.230 nan 0.000 0.498 155 L N 0.879 122.084 121.223 -0.031 0.000 2.095 155 L HA 0.022 4.361 4.340 -0.003 0.000 0.204 155 L C 2.566 179.540 176.870 0.174 0.000 1.080 155 L CA 1.967 56.870 54.840 0.104 0.000 0.759 155 L CB -1.108 41.011 42.059 0.100 0.000 0.914 155 L HN 0.437 nan 8.230 nan 0.000 0.439 156 G N -0.758 108.077 108.800 0.057 0.000 2.432 156 G HA2 -0.309 3.650 3.960 -0.003 0.000 0.219 156 G HA3 -0.309 3.650 3.960 -0.003 0.000 0.219 156 G C 1.354 176.246 174.900 -0.013 0.000 1.135 156 G CA 0.734 45.833 45.100 -0.002 0.000 0.767 156 G HN 0.368 nan 8.290 nan 0.000 0.550 157 E N -0.254 119.952 120.200 0.009 0.000 2.072 157 E HA -0.057 4.291 4.350 -0.003 0.000 0.190 157 E C 1.933 178.553 176.600 0.034 0.000 0.982 157 E CA 0.598 56.998 56.400 0.001 0.000 0.803 157 E CB -0.357 29.342 29.700 -0.002 0.000 0.755 157 E HN 0.381 nan 8.360 nan 0.000 0.453 158 F N 0.559 120.498 119.950 -0.018 0.000 2.171 158 F HA -0.133 4.392 4.527 -0.003 0.000 0.300 158 F C 1.504 177.333 175.800 0.049 0.000 1.090 158 F CA 1.276 59.296 58.000 0.032 0.000 1.293 158 F CB -0.170 38.886 39.000 0.094 0.000 1.013 158 F HN 0.008 nan 8.300 nan 0.000 0.486 159 L N -0.761 120.278 121.223 -0.307 0.000 2.156 159 L HA -0.206 4.132 4.340 -0.003 0.000 0.208 159 L C 2.559 179.259 176.870 -0.282 0.000 1.095 159 L CA 0.923 55.531 54.840 -0.386 0.000 0.770 159 L CB -0.967 41.044 42.059 -0.080 0.000 0.914 159 L HN 0.258 nan 8.230 nan 0.000 0.439 160 C N -0.696 118.495 119.300 -0.182 0.000 2.440 160 C HA -0.112 4.346 4.460 -0.003 0.000 0.278 160 C C 2.915 177.840 174.990 -0.108 0.000 1.295 160 C CA 0.525 59.467 59.018 -0.126 0.000 1.738 160 C CB -0.883 26.802 27.740 -0.092 0.000 1.987 160 C HN 0.454 nan 8.230 nan 0.000 0.492 161 R N 0.461 120.878 120.500 -0.138 0.000 2.193 161 R HA -0.042 4.297 4.340 -0.003 0.000 0.213 161 R C 2.276 178.502 176.300 -0.124 0.000 1.055 161 R CA 0.857 56.903 56.100 -0.090 0.000 0.995 161 R CB -0.095 30.179 30.300 -0.044 0.000 0.893 161 R HN 0.343 nan 8.270 nan 0.000 0.459 162 R N -0.288 120.033 120.500 -0.298 0.000 2.087 162 R HA 0.069 4.407 4.340 -0.003 0.000 0.216 162 R C 0.299 176.546 176.300 -0.088 0.000 1.114 162 R CA 1.124 57.067 56.100 -0.261 0.000 1.002 162 R CB -0.228 29.713 30.300 -0.599 0.000 0.903 162 R HN 0.135 nan 8.270 nan 0.000 0.445 163 C N 2.666 121.893 119.300 -0.122 0.000 2.700 163 C HA 0.227 4.685 4.460 -0.003 0.000 0.529 163 C C 1.068 176.002 174.990 -0.093 0.000 1.093 163 C CA -1.111 57.845 59.018 -0.104 0.000 1.320 163 C CB -2.186 25.492 27.740 -0.102 0.000 1.478 163 C HN 0.627 nan 8.230 nan 0.000 0.598 164 Y N 0.718 120.987 120.300 -0.051 0.000 2.365 164 Y HA -0.167 4.381 4.550 -0.002 0.000 0.287 164 Y C 2.117 178.014 175.900 -0.005 0.000 1.162 164 Y CA 1.155 59.236 58.100 -0.031 0.000 1.260 164 Y CB -0.633 37.812 38.460 -0.025 0.000 0.976 164 Y HN 0.361 nan 8.280 nan 0.000 0.548 165 R N 0.792 120.947 120.500 -0.575 0.000 2.280 165 R HA 0.144 4.482 4.340 -0.003 0.000 0.207 165 R C 0.011 176.258 176.300 -0.089 0.000 1.043 165 R CA 0.532 56.408 56.100 -0.373 0.000 1.006 165 R CB -0.146 29.892 30.300 -0.438 0.000 0.885 165 R HN 0.373 nan 8.270 nan 0.000 0.467 166 L N 1.282 122.472 121.223 -0.056 0.000 2.603 166 L HA 0.235 4.574 4.340 -0.003 0.000 0.242 166 L C 0.907 177.768 176.870 -0.015 0.000 1.169 166 L CA -0.194 54.658 54.840 0.020 0.000 1.029 166 L CB 0.965 42.986 42.059 -0.065 0.000 1.361 166 L HN -0.106 nan 8.230 nan 0.000 0.439 167 K N -0.130 120.320 120.400 0.084 0.000 2.366 167 K HA -0.087 4.231 4.320 -0.003 0.000 0.198 167 K C 1.422 178.060 176.600 0.062 0.000 1.044 167 K CA 0.796 57.118 56.287 0.059 0.000 0.973 167 K CB 0.067 32.615 32.500 0.080 0.000 0.767 167 K HN 0.696 nan 8.250 nan 0.000 0.475 168 H N -0.862 118.213 119.070 0.007 0.000 2.556 168 H HA 0.134 4.687 4.556 -0.004 0.000 0.273 168 H C -0.040 175.291 175.328 0.006 0.000 1.030 168 H CA -0.420 55.634 56.048 0.009 0.000 1.156 168 H CB -0.061 29.712 29.762 0.018 0.000 1.326 168 H HN -0.110 nan 8.280 nan 0.000 0.609 169 L N 1.521 122.549 121.223 -0.324 0.000 2.289 169 L HA 0.325 4.663 4.340 -0.003 0.000 0.285 169 L C -0.075 176.694 176.870 -0.169 0.000 1.049 169 L CA -0.326 54.324 54.840 -0.316 0.000 0.804 169 L CB 1.700 43.569 42.059 -0.316 0.000 1.195 169 L HN 0.282 nan 8.230 nan 0.000 0.428 170 S N 5.176 120.779 115.700 -0.162 0.000 2.475 170 S HA 0.564 5.032 4.470 -0.003 0.000 0.298 170 S C -1.903 172.601 174.600 -0.160 0.000 1.119 170 S CA -1.409 56.716 58.200 -0.125 0.000 1.085 170 S CB 1.304 64.446 63.200 -0.097 0.000 1.028 170 S HN 0.522 nan 8.310 nan 0.000 0.489 171 P HA 0.026 nan 4.420 nan 0.000 0.228 171 P C 1.020 178.229 177.300 -0.152 0.000 1.151 171 P CA 0.809 63.833 63.100 -0.127 0.000 0.770 171 P CB -0.045 31.606 31.700 -0.082 0.000 0.786 172 T N -0.982 113.480 114.554 -0.152 0.000 2.904 172 T HA -0.096 4.252 4.350 -0.003 0.000 0.267 172 T C 1.361 175.909 174.700 -0.253 0.000 1.059 172 T CA 1.130 63.137 62.100 -0.154 0.000 1.137 172 T CB -0.632 68.171 68.868 -0.107 0.000 0.879 172 T HN 0.216 nan 8.240 nan 0.000 0.467 173 D N 1.287 121.467 120.400 -0.366 0.000 2.084 173 D HA -0.067 4.572 4.640 -0.003 0.000 0.194 173 D C -0.666 174.947 176.300 -1.146 0.000 0.990 173 D CA 1.376 54.982 54.000 -0.656 0.000 0.826 173 D CB -1.299 39.123 40.800 -0.630 0.000 0.971 173 D HN 0.297 nan 8.370 nan 0.000 0.453 174 P HA -0.115 nan 4.420 nan 0.000 0.215 174 P C 1.951 179.078 177.300 -0.290 0.000 1.157 174 P CA 0.725 63.409 63.100 -0.693 0.000 0.874 174 P CB -0.057 31.480 31.700 -0.272 0.000 0.790 175 V N -0.544 119.245 119.914 -0.207 0.000 2.282 175 V HA -0.251 3.867 4.120 -0.003 0.000 0.249 175 V C 2.465 178.532 176.094 -0.045 0.000 1.057 175 V CA 1.760 64.016 62.300 -0.074 0.000 1.032 175 V CB -1.367 30.417 31.823 -0.066 0.000 0.645 175 V HN 0.047 nan 8.190 nan 0.000 0.447 176 L N -0.738 120.404 121.223 -0.136 0.000 2.042 176 L HA -0.157 4.181 4.340 -0.003 0.000 0.210 176 L C 2.227 179.172 176.870 0.126 0.000 1.076 176 L CA 2.047 56.863 54.840 -0.039 0.000 0.749 176 L CB -0.648 41.358 42.059 -0.089 0.000 0.893 176 L HN 0.406 nan 8.230 nan 0.000 0.432 177 W N -0.509 120.818 121.300 0.045 0.000 2.358 177 W HA -0.111 4.546 4.660 -0.006 0.000 0.303 177 W C 2.422 178.976 176.519 0.059 0.000 1.208 177 W CA 0.736 58.108 57.345 0.046 0.000 1.274 177 W CB -1.274 28.217 29.460 0.052 0.000 1.138 177 W HN 0.163 nan 8.180 nan 0.000 0.515 178 L N 0.026 121.424 121.223 0.293 0.000 2.093 178 L HA -0.128 4.210 4.340 -0.003 0.000 0.208 178 L C 2.674 179.662 176.870 0.197 0.000 1.085 178 L CA 1.115 56.101 54.840 0.245 0.000 0.755 178 L CB -0.777 41.422 42.059 0.233 0.000 0.904 178 L HN -0.151 nan 8.230 nan 0.000 0.435 179 R N -0.355 120.236 120.500 0.152 0.000 2.189 179 R HA -0.011 4.327 4.340 -0.003 0.000 0.218 179 R C 2.328 178.697 176.300 0.115 0.000 1.074 179 R CA 0.867 57.042 56.100 0.126 0.000 0.991 179 R CB -0.317 30.035 30.300 0.087 0.000 0.883 179 R HN 0.323 nan 8.270 nan 0.000 0.457 180 S N 0.558 116.327 115.700 0.115 0.000 2.395 180 S HA -0.079 4.389 4.470 -0.003 0.000 0.225 180 S C 2.107 176.734 174.600 0.045 0.000 1.027 180 S CA 1.091 59.342 58.200 0.085 0.000 0.965 180 S CB -0.175 63.086 63.200 0.102 0.000 0.812 180 S HN 0.316 nan 8.310 nan 0.000 0.482 181 V N 1.339 121.263 119.914 0.016 0.000 2.453 181 V HA -0.123 3.995 4.120 -0.003 0.000 0.247 181 V C 1.860 177.939 176.094 -0.024 0.000 1.048 181 V CA 2.205 64.435 62.300 -0.116 0.000 1.049 181 V CB -0.806 30.800 31.823 -0.362 0.000 0.672 181 V HN 0.210 nan 8.190 nan 0.000 0.457 182 D N 0.676 121.147 120.400 0.117 0.000 2.123 182 D HA -0.224 4.414 4.640 -0.003 0.000 0.196 182 D C 2.349 178.751 176.300 0.170 0.000 0.992 182 D CA 1.989 56.124 54.000 0.225 0.000 0.833 182 D CB -0.289 40.678 40.800 0.277 0.000 0.954 182 D HN 0.650 nan 8.370 nan 0.000 0.455 183 R N 0.036 120.606 120.500 0.117 0.000 2.075 183 R HA -0.083 4.255 4.340 -0.003 0.000 0.232 183 R C 2.093 178.437 176.300 0.074 0.000 1.126 183 R CA 1.912 58.066 56.100 0.090 0.000 0.963 183 R CB -0.339 30.002 30.300 0.068 0.000 0.858 183 R HN 0.201 nan 8.270 nan 0.000 0.435 184 S N 0.147 115.885 115.700 0.063 0.000 2.470 184 S HA -0.008 4.460 4.470 -0.003 0.000 0.225 184 S C 1.924 176.571 174.600 0.078 0.000 1.006 184 S CA 0.138 58.358 58.200 0.034 0.000 0.934 184 S CB -0.029 63.182 63.200 0.017 0.000 0.778 184 S HN 0.208 nan 8.310 nan 0.000 0.517 185 L N 1.642 122.995 121.223 0.218 0.000 2.079 185 L HA 0.184 4.522 4.340 -0.003 0.000 0.210 185 L C 1.146 178.176 176.870 0.266 0.000 1.081 185 L CA 1.145 56.244 54.840 0.431 0.000 0.752 185 L CB -1.359 40.940 42.059 0.400 0.000 0.896 185 L HN 0.410 nan 8.230 nan 0.000 0.433 186 L N 0.313 121.635 121.223 0.165 0.000 2.752 186 L HA -0.104 4.234 4.340 -0.003 0.000 0.251 186 L C 0.557 177.410 176.870 -0.028 0.000 1.436 186 L CA 0.354 55.246 54.840 0.087 0.000 1.181 186 L CB -0.648 41.461 42.059 0.084 0.000 1.414 186 L HN 0.141 nan 8.230 nan 0.000 0.448 187 L N 1.408 122.551 121.223 -0.133 0.000 3.186 187 L HA 0.235 4.573 4.340 -0.003 0.000 0.292 187 L C -0.115 176.581 176.870 -0.289 0.000 1.303 187 L CA -0.189 54.464 54.840 -0.310 0.000 0.940 187 L CB 0.135 41.807 42.059 -0.645 0.000 1.358 187 L HN 0.406 nan 8.230 nan 0.000 0.581 188 Q N 0.733 120.472 119.800 -0.102 0.000 2.447 188 Q HA -0.215 4.123 4.340 -0.003 0.000 0.348 188 Q C 0.827 176.826 176.000 -0.002 0.000 1.421 188 Q CA 1.098 56.880 55.803 -0.033 0.000 0.978 188 Q CB -1.621 27.093 28.738 -0.040 0.000 1.191 188 Q HN 0.841 nan 8.270 nan 0.000 0.371 189 G N -2.728 106.122 108.800 0.082 0.000 2.870 189 G HA2 -0.108 3.851 3.960 -0.003 0.000 0.216 189 G HA3 -0.108 3.851 3.960 -0.003 0.000 0.216 189 G C 0.185 175.304 174.900 0.365 0.000 0.973 189 G CA -0.081 45.111 45.100 0.154 0.000 0.807 189 G HN 0.224 nan 8.290 nan 0.000 0.573 190 W N 1.046 122.387 121.300 0.070 0.000 2.699 190 W HA 0.445 5.102 4.660 -0.003 0.000 0.267 190 W C 1.331 177.951 176.519 0.169 0.000 1.182 190 W CA 1.148 58.560 57.345 0.112 0.000 1.453 190 W CB 0.216 29.763 29.460 0.144 0.000 1.054 190 W HN 0.541 nan 8.180 nan 0.000 0.595 191 Q N -0.601 119.435 119.800 0.394 0.000 2.468 191 Q HA 0.145 4.483 4.340 -0.003 0.000 0.263 191 Q C -1.440 174.695 176.000 0.225 0.000 0.979 191 Q CA -0.339 55.663 55.803 0.332 0.000 0.932 191 Q CB 1.371 30.404 28.738 0.491 0.000 1.462 191 Q HN -0.097 nan 8.270 nan 0.000 0.403 192 D N 1.148 121.652 120.400 0.172 0.000 2.328 192 D HA 0.090 4.728 4.640 -0.003 0.000 0.221 192 D C -0.552 175.820 176.300 0.120 0.000 1.072 192 D CA 0.778 54.851 54.000 0.121 0.000 0.850 192 D CB 0.651 41.503 40.800 0.087 0.000 0.922 192 D HN 0.424 nan 8.370 nan 0.000 0.516 193 Q N -1.038 118.857 119.800 0.158 0.000 2.472 193 Q HA 0.441 4.779 4.340 -0.003 0.000 0.281 193 Q C -0.856 175.256 176.000 0.187 0.000 0.997 193 Q CA -0.969 54.919 55.803 0.141 0.000 0.828 193 Q CB 1.527 30.335 28.738 0.115 0.000 1.443 193 Q HN 0.145 nan 8.270 nan 0.000 0.390 194 G N 1.368 110.260 108.800 0.152 0.000 2.378 194 G HA2 0.146 4.104 3.960 -0.003 0.000 0.255 194 G HA3 0.146 4.104 3.960 -0.003 0.000 0.255 194 G C -0.094 174.904 174.900 0.162 0.000 1.270 194 G CA -0.199 45.006 45.100 0.176 0.000 0.876 194 G HN 0.669 nan 8.290 nan 0.000 0.521 195 F N 3.153 123.126 119.950 0.037 0.000 2.234 195 F HA 0.222 4.747 4.527 -0.003 0.000 0.296 195 F C 1.511 177.243 175.800 -0.113 0.000 1.089 195 F CA 0.058 57.983 58.000 -0.126 0.000 1.343 195 F CB 0.148 38.854 39.000 -0.491 0.000 1.040 195 F HN 0.270 nan 8.300 nan 0.000 0.498 196 I N 3.245 123.807 120.570 -0.014 0.000 2.574 196 I HA 0.060 4.228 4.170 -0.003 0.000 0.291 196 I C 0.208 176.252 176.117 -0.121 0.000 1.131 196 I CA 0.146 61.401 61.300 -0.074 0.000 1.352 196 I CB -0.598 37.466 38.000 0.108 0.000 1.431 196 I HN 0.205 nan 8.210 nan 0.000 0.543 197 T N 2.909 117.332 114.554 -0.219 0.000 2.888 197 T HA 0.456 4.804 4.350 -0.003 0.000 0.288 197 T C -2.176 172.487 174.700 -0.061 0.000 1.063 197 T CA -1.865 60.161 62.100 -0.124 0.000 1.010 197 T CB 1.897 70.670 68.868 -0.157 0.000 1.214 197 T HN 0.059 nan 8.240 nan 0.000 0.533 198 P HA -0.018 nan 4.420 nan 0.000 0.215 198 P C 1.714 179.100 177.300 0.143 0.000 1.157 198 P CA 1.763 64.915 63.100 0.087 0.000 0.868 198 P CB -0.390 31.376 31.700 0.110 0.000 0.788 199 A N -0.226 122.673 122.820 0.133 0.000 1.883 199 A HA -0.272 4.046 4.320 -0.003 0.000 0.217 199 A C 2.064 179.754 177.584 0.176 0.000 1.186 199 A CA 2.323 54.501 52.037 0.235 0.000 0.624 199 A CB -1.865 17.164 19.000 0.048 0.000 0.822 199 A HN 0.235 nan 8.150 nan 0.000 0.444 200 N N -0.313 118.353 118.700 -0.057 0.000 2.244 200 N HA -0.083 4.655 4.740 -0.003 0.000 0.183 200 N C 1.522 177.090 175.510 0.096 0.000 1.016 200 N CA 1.167 54.131 53.050 -0.143 0.000 0.866 200 N CB -0.212 37.769 38.487 -0.845 0.000 0.980 200 N HN 0.289 nan 8.380 nan 0.000 0.430 201 V N 0.830 120.794 119.914 0.082 0.000 2.295 201 V HA -0.203 3.915 4.120 -0.003 0.000 0.246 201 V C 2.300 178.510 176.094 0.193 0.000 1.049 201 V CA 1.331 63.717 62.300 0.143 0.000 1.024 201 V CB -0.614 31.258 31.823 0.083 0.000 0.648 201 V HN 0.137 nan 8.190 nan 0.000 0.447 202 V N -0.386 119.648 119.914 0.200 0.000 2.282 202 V HA -0.338 3.780 4.120 -0.003 0.000 0.249 202 V C 2.173 178.431 176.094 0.274 0.000 1.057 202 V CA 2.717 65.146 62.300 0.214 0.000 1.032 202 V CB -0.825 31.124 31.823 0.210 0.000 0.645 202 V HN 0.556 nan 8.190 nan 0.000 0.447 203 F N 0.090 120.151 119.950 0.184 0.000 2.102 203 F HA -0.213 4.312 4.527 -0.004 0.000 0.298 203 F C 2.168 178.045 175.800 0.128 0.000 1.105 203 F CA 1.923 60.018 58.000 0.157 0.000 1.239 203 F CB -0.218 38.885 39.000 0.172 0.000 0.991 203 F HN 0.121 nan 8.300 nan 0.000 0.474 204 L N 0.010 121.493 121.223 0.433 0.000 2.012 204 L HA -0.261 4.077 4.340 -0.003 0.000 0.210 204 L C 2.239 179.209 176.870 0.166 0.000 1.073 204 L CA 2.188 57.218 54.840 0.317 0.000 0.748 204 L CB -1.525 40.732 42.059 0.330 0.000 0.891 204 L HN 0.419 nan 8.230 nan 0.000 0.431 205 Y N -0.563 119.742 120.300 0.007 0.000 2.145 205 Y HA -0.297 4.250 4.550 -0.004 0.000 0.286 205 Y C 2.611 178.391 175.900 -0.201 0.000 1.145 205 Y CA 2.313 60.336 58.100 -0.130 0.000 1.148 205 Y CB -0.447 37.898 38.460 -0.192 0.000 0.981 205 Y HN 0.283 nan 8.280 nan 0.000 0.507 206 M N -0.105 119.297 119.600 -0.330 0.000 2.113 206 M HA -0.317 4.161 4.480 -0.003 0.000 0.255 206 M C 2.096 178.164 176.300 -0.387 0.000 1.073 206 M CA 2.393 57.417 55.300 -0.460 0.000 1.091 206 M CB -0.619 31.755 32.600 -0.376 0.000 1.309 206 M HN 0.517 nan 8.290 nan 0.000 0.407 207 L N -0.596 120.454 121.223 -0.288 0.000 1.989 207 L HA -0.311 4.027 4.340 -0.003 0.000 0.211 207 L C 2.641 179.443 176.870 -0.113 0.000 1.071 207 L CA 1.657 56.390 54.840 -0.178 0.000 0.749 207 L CB -1.097 40.912 42.059 -0.084 0.000 0.890 207 L HN 0.477 nan 8.230 nan 0.000 0.431 208 C N -0.036 119.226 119.300 -0.063 0.000 2.413 208 C HA -0.175 4.283 4.460 -0.003 0.000 0.277 208 C C 3.020 178.050 174.990 0.066 0.000 1.265 208 C CA 1.155 60.212 59.018 0.066 0.000 1.752 208 C CB -1.190 26.677 27.740 0.213 0.000 1.998 208 C HN 0.548 nan 8.230 nan 0.000 0.489 209 R N 0.885 121.239 120.500 -0.244 0.000 2.120 209 R HA -0.142 4.196 4.340 -0.003 0.000 0.234 209 R C 0.905 177.175 176.300 -0.051 0.000 1.123 209 R CA 2.225 58.172 56.100 -0.255 0.000 0.975 209 R CB -0.528 29.284 30.300 -0.813 0.000 0.866 209 R HN 0.392 nan 8.270 nan 0.000 0.446 210 D N -0.257 120.086 120.400 -0.095 0.000 2.360 210 D HA 0.088 4.726 4.640 -0.003 0.000 0.210 210 D C 1.403 177.695 176.300 -0.014 0.000 1.047 210 D CA 0.287 54.255 54.000 -0.052 0.000 0.854 210 D CB 0.980 41.730 40.800 -0.083 0.000 0.936 210 D HN 0.106 nan 8.370 nan 0.000 0.514 211 V N 0.451 120.369 119.914 0.007 0.000 3.013 211 V HA 0.103 4.221 4.120 -0.003 0.000 0.238 211 V C 0.785 176.901 176.094 0.036 0.000 1.161 211 V CA 0.048 62.356 62.300 0.013 0.000 1.170 211 V CB 1.034 32.859 31.823 0.002 0.000 0.917 211 V HN 0.043 nan 8.190 nan 0.000 0.478 212 I N 1.911 122.526 120.570 0.075 0.000 2.505 212 I HA 0.112 4.280 4.170 -0.003 0.000 0.287 212 I C 0.705 176.849 176.117 0.045 0.000 1.104 212 I CA 0.978 62.318 61.300 0.067 0.000 1.387 212 I CB 0.516 38.576 38.000 0.099 0.000 1.404 212 I HN 0.157 nan 8.210 nan 0.000 0.528 213 S N 4.209 119.922 115.700 0.021 0.000 2.565 213 S HA 0.088 4.556 4.470 -0.003 0.000 0.276 213 S C 1.460 176.066 174.600 0.010 0.000 1.326 213 S CA -0.196 58.015 58.200 0.018 0.000 1.045 213 S CB 0.796 64.000 63.200 0.007 0.000 0.918 213 S HN 0.738 nan 8.310 nan 0.000 0.505 214 S N 3.003 118.727 115.700 0.039 0.000 2.474 214 S HA 0.002 4.470 4.470 -0.003 0.000 0.235 214 S C 0.692 175.292 174.600 -0.000 0.000 0.997 214 S CA 0.574 58.817 58.200 0.072 0.000 0.949 214 S CB -0.221 63.085 63.200 0.176 0.000 0.766 214 S HN 0.800 nan 8.310 nan 0.000 0.517 215 E N 1.444 121.635 120.200 -0.014 0.000 2.437 215 E HA 0.278 4.626 4.350 -0.003 0.000 0.195 215 E C -0.438 176.107 176.600 -0.091 0.000 1.029 215 E CA -0.213 56.143 56.400 -0.074 0.000 0.948 215 E CB 0.387 30.086 29.700 -0.001 0.000 1.082 215 E HN 0.304 nan 8.360 nan 0.000 0.456 216 V N 1.568 121.429 119.914 -0.088 0.000 2.509 216 V HA -0.040 4.078 4.120 -0.003 0.000 0.297 216 V C 1.695 177.744 176.094 -0.076 0.000 1.014 216 V CA 1.053 63.314 62.300 -0.065 0.000 1.127 216 V CB 1.033 32.829 31.823 -0.045 0.000 0.925 216 V HN 0.378 nan 8.190 nan 0.000 0.480 217 G N 4.250 113.021 108.800 -0.048 0.000 2.394 217 G HA2 0.026 3.984 3.960 -0.003 0.000 0.215 217 G HA3 0.026 3.984 3.960 -0.003 0.000 0.215 217 G C 0.602 175.502 174.900 0.001 0.000 1.165 217 G CA 0.829 45.909 45.100 -0.034 0.000 0.784 217 G HN 0.830 nan 8.290 nan 0.000 0.535 218 S N -0.554 115.159 115.700 0.022 0.000 2.661 218 S HA 0.402 4.870 4.470 -0.003 0.000 0.285 218 S C 0.445 175.102 174.600 0.095 0.000 1.138 218 S CA 0.219 58.465 58.200 0.077 0.000 0.855 218 S CB 1.998 65.248 63.200 0.084 0.000 1.136 218 S HN 0.138 nan 8.310 nan 0.000 0.484 219 D N 0.079 120.584 120.400 0.175 0.000 2.224 219 D HA -0.214 4.424 4.640 -0.003 0.000 0.205 219 D C 1.307 177.626 176.300 0.032 0.000 0.965 219 D CA 1.394 55.514 54.000 0.201 0.000 0.852 219 D CB -0.818 40.194 40.800 0.353 0.000 0.947 219 D HN 0.829 nan 8.370 nan 0.000 0.494 220 H N 0.733 119.771 119.070 -0.054 0.000 2.395 220 H HA -0.040 4.515 4.556 -0.001 0.000 0.299 220 H C 1.863 177.121 175.328 -0.116 0.000 1.070 220 H CA 1.468 57.434 56.048 -0.136 0.000 1.356 220 H CB 0.239 29.948 29.762 -0.088 0.000 1.401 220 H HN 0.304 nan 8.280 nan 0.000 0.524 221 E N 0.350 120.367 120.200 -0.304 0.000 2.107 221 E HA -0.136 4.212 4.350 -0.003 0.000 0.191 221 E C 2.380 178.880 176.600 -0.168 0.000 0.982 221 E CA 0.698 56.928 56.400 -0.284 0.000 0.809 221 E CB 0.046 29.667 29.700 -0.132 0.000 0.756 221 E HN 0.386 nan 8.360 nan 0.000 0.459 222 L N 1.539 122.714 121.223 -0.080 0.000 2.027 222 L HA -0.193 4.145 4.340 -0.003 0.000 0.206 222 L C 2.501 179.370 176.870 -0.003 0.000 1.074 222 L CA 2.142 56.989 54.840 0.012 0.000 0.745 222 L CB -0.873 41.259 42.059 0.121 0.000 0.898 222 L HN 0.204 nan 8.230 nan 0.000 0.433 223 Q N -0.618 119.067 119.800 -0.192 0.000 2.152 223 Q HA -0.249 4.089 4.340 -0.003 0.000 0.206 223 Q C 2.085 177.987 176.000 -0.164 0.000 0.985 223 Q CA 2.098 57.682 55.803 -0.364 0.000 0.863 223 Q CB -0.237 27.980 28.738 -0.868 0.000 0.904 223 Q HN 0.677 nan 8.270 nan 0.000 0.422 224 A N 0.012 122.715 122.820 -0.197 0.000 1.877 224 A HA -0.147 4.172 4.320 -0.003 0.000 0.216 224 A C 2.144 179.713 177.584 -0.025 0.000 1.186 224 A CA 1.614 53.573 52.037 -0.129 0.000 0.620 224 A CB -0.939 17.919 19.000 -0.237 0.000 0.822 224 A HN 0.388 nan 8.150 nan 0.000 0.443 225 V N -0.650 119.248 119.914 -0.027 0.000 2.407 225 V HA -0.102 4.016 4.120 -0.003 0.000 0.245 225 V C 2.274 178.409 176.094 0.068 0.000 1.041 225 V CA 1.935 64.237 62.300 0.004 0.000 1.040 225 V CB -0.301 31.520 31.823 -0.004 0.000 0.671 225 V HN 0.483 nan 8.190 nan 0.000 0.455 226 L N -0.033 121.256 121.223 0.110 0.000 2.013 226 L HA -0.174 4.164 4.340 -0.003 0.000 0.212 226 L C 2.196 179.195 176.870 0.216 0.000 1.073 226 L CA 2.335 57.287 54.840 0.187 0.000 0.753 226 L CB -0.766 41.451 42.059 0.264 0.000 0.890 226 L HN 0.328 nan 8.230 nan 0.000 0.432 227 L N -1.128 120.213 121.223 0.197 0.000 2.217 227 L HA -0.101 4.238 4.340 -0.003 0.000 0.211 227 L C 2.394 179.468 176.870 0.341 0.000 1.107 227 L CA 1.784 56.792 54.840 0.280 0.000 0.783 227 L CB -1.210 40.970 42.059 0.202 0.000 0.919 227 L HN 0.302 nan 8.230 nan 0.000 0.442 228 T N -1.684 112.996 114.554 0.210 0.000 2.674 228 T HA -0.232 4.116 4.350 -0.003 0.000 0.265 228 T C 2.068 176.834 174.700 0.110 0.000 1.039 228 T CA 1.798 63.934 62.100 0.060 0.000 1.150 228 T CB -0.634 68.130 68.868 -0.173 0.000 0.864 228 T HN 0.370 nan 8.240 nan 0.000 0.427 229 C N 0.965 120.336 119.300 0.119 0.000 2.401 229 C HA -0.045 4.413 4.460 -0.003 0.000 0.276 229 C C 2.666 177.793 174.990 0.229 0.000 1.233 229 C CA 0.422 59.528 59.018 0.147 0.000 1.753 229 C CB -1.419 26.407 27.740 0.144 0.000 2.029 229 C HN 0.487 nan 8.230 nan 0.000 0.478 230 L N -0.223 121.181 121.223 0.301 0.000 2.056 230 L HA -0.128 4.210 4.340 -0.003 0.000 0.207 230 L C 2.337 179.406 176.870 0.330 0.000 1.078 230 L CA 1.868 56.949 54.840 0.401 0.000 0.749 230 L CB -1.016 41.349 42.059 0.511 0.000 0.901 230 L HN 0.472 nan 8.230 nan 0.000 0.433 231 Y N -0.149 120.155 120.300 0.006 0.000 2.128 231 Y HA -0.262 4.287 4.550 -0.003 0.000 0.284 231 Y C 2.174 177.939 175.900 -0.224 0.000 1.154 231 Y CA 2.079 59.859 58.100 -0.533 0.000 1.149 231 Y CB -0.345 37.822 38.460 -0.488 0.000 0.976 231 Y HN 0.183 nan 8.280 nan 0.000 0.505 232 L N -0.899 120.292 121.223 -0.053 0.000 2.131 232 L HA -0.241 4.097 4.340 -0.003 0.000 0.210 232 L C 2.434 179.354 176.870 0.084 0.000 1.092 232 L CA 1.430 56.263 54.840 -0.013 0.000 0.759 232 L CB -0.811 41.301 42.059 0.088 0.000 0.903 232 L HN 0.163 nan 8.230 nan 0.000 0.435 233 S N -0.989 114.809 115.700 0.163 0.000 2.356 233 S HA -0.192 4.277 4.470 -0.003 0.000 0.223 233 S C 1.907 176.425 174.600 -0.138 0.000 1.032 233 S CA 1.263 59.569 58.200 0.177 0.000 1.005 233 S CB -0.444 62.989 63.200 0.389 0.000 0.867 233 S HN 0.305 nan 8.310 nan 0.000 0.449 234 Y N 2.307 122.264 120.300 -0.572 0.000 2.145 234 Y HA -0.147 4.402 4.550 -0.002 0.000 0.286 234 Y C 3.005 178.686 175.900 -0.365 0.000 1.145 234 Y CA 1.361 58.915 58.100 -0.911 0.000 1.148 234 Y CB -0.740 37.041 38.460 -1.133 0.000 0.981 234 Y HN 0.167 nan 8.280 nan 0.000 0.507 235 S N -0.946 114.638 115.700 -0.194 0.000 2.359 235 S HA -0.288 4.180 4.470 -0.003 0.000 0.223 235 S C 1.813 176.435 174.600 0.037 0.000 1.039 235 S CA 1.872 60.014 58.200 -0.096 0.000 1.042 235 S CB -0.767 62.303 63.200 -0.216 0.000 0.915 235 S HN 0.553 nan 8.310 nan 0.000 0.439 236 Y N 0.148 120.396 120.300 -0.086 0.000 2.269 236 Y HA 0.131 4.679 4.550 -0.004 0.000 0.294 236 Y C 2.013 177.842 175.900 -0.118 0.000 1.120 236 Y CA 1.019 59.080 58.100 -0.066 0.000 1.159 236 Y CB 0.142 38.597 38.460 -0.007 0.000 1.024 236 Y HN 0.135 nan 8.280 nan 0.000 0.532 237 M N -0.397 119.168 119.600 -0.058 0.000 2.308 237 M HA 0.266 4.744 4.480 -0.003 0.000 0.269 237 M C 0.893 177.251 176.300 0.096 0.000 1.040 237 M CA 0.245 55.481 55.300 -0.105 0.000 1.024 237 M CB -0.392 32.023 32.600 -0.309 0.000 1.465 237 M HN 0.139 nan 8.290 nan 0.000 0.517 238 G N 1.147 110.062 108.800 0.192 0.000 2.491 238 G HA2 0.059 4.017 3.960 -0.003 0.000 0.238 238 G HA3 0.059 4.017 3.960 -0.003 0.000 0.238 238 G C 0.781 175.855 174.900 0.289 0.000 1.277 238 G CA -0.331 44.989 45.100 0.367 0.000 0.851 238 G HN 0.319 nan 8.290 nan 0.000 0.573 239 N N 0.425 119.315 118.700 0.316 0.000 2.166 239 N HA -0.077 4.661 4.740 -0.003 0.000 0.186 239 N C 0.788 176.373 175.510 0.125 0.000 1.019 239 N CA 0.870 54.025 53.050 0.174 0.000 0.856 239 N CB 0.108 38.692 38.487 0.162 0.000 0.993 239 N HN 0.597 nan 8.380 nan 0.000 0.426 240 E N 0.715 121.005 120.200 0.149 0.000 2.345 240 E HA 0.089 4.437 4.350 -0.003 0.000 0.259 240 E C 1.598 178.113 176.600 -0.142 0.000 1.117 240 E CA -0.338 56.007 56.400 -0.093 0.000 0.913 240 E CB 1.132 30.619 29.700 -0.355 0.000 1.057 240 E HN 0.204 nan 8.360 nan 0.000 0.432 241 I N -1.849 118.626 120.570 -0.158 0.000 2.928 241 I HA -0.052 4.117 4.170 -0.003 0.000 0.266 241 I C 0.647 176.671 176.117 -0.155 0.000 1.234 241 I CA 0.256 61.487 61.300 -0.116 0.000 1.483 241 I CB 0.055 38.007 38.000 -0.080 0.000 1.097 241 I HN 0.296 nan 8.210 nan 0.000 0.455 242 S N -1.452 114.059 115.700 -0.315 0.000 2.611 242 S HA 0.640 5.108 4.470 -0.003 0.000 0.268 242 S C -1.272 172.971 174.600 -0.594 0.000 1.156 242 S CA -0.824 57.202 58.200 -0.291 0.000 0.817 242 S CB 1.220 64.340 63.200 -0.133 0.000 1.122 242 S HN 0.220 nan 8.310 nan 0.000 0.466 243 Y N -0.215 120.040 120.300 -0.076 0.000 2.581 243 Y HA 0.737 5.285 4.550 -0.004 0.000 0.345 243 Y C -2.517 173.298 175.900 -0.142 0.000 1.036 243 Y CA -1.820 56.211 58.100 -0.115 0.000 1.042 243 Y CB 1.024 39.434 38.460 -0.082 0.000 1.289 243 Y HN 0.581 nan 8.280 nan 0.000 0.471 244 P HA 0.171 nan 4.420 nan 0.000 0.276 244 P C 0.319 177.652 177.300 0.054 0.000 1.261 244 P CA -0.557 62.400 63.100 -0.238 0.000 0.800 244 P CB 0.994 32.183 31.700 -0.852 0.000 1.066 245 L N 0.486 121.717 121.223 0.012 0.000 2.270 245 L HA 0.029 4.367 4.340 -0.003 0.000 0.210 245 L C 2.020 178.851 176.870 -0.066 0.000 1.104 245 L CA 1.659 56.464 54.840 -0.058 0.000 0.804 245 L CB -0.776 41.175 42.059 -0.180 0.000 0.937 245 L HN 0.240 nan 8.230 nan 0.000 0.450 246 K N 0.264 120.596 120.400 -0.113 0.000 2.015 246 K HA -0.182 4.136 4.320 -0.003 0.000 0.220 246 K C -0.486 176.037 176.600 -0.128 0.000 1.055 246 K CA 2.453 58.686 56.287 -0.090 0.000 0.951 246 K CB -1.285 31.240 32.500 0.042 0.000 0.725 246 K HN 0.375 nan 8.250 nan 0.000 0.449 247 P HA -0.129 nan 4.420 nan 0.000 0.223 247 P C 0.941 177.998 177.300 -0.405 0.000 1.151 247 P CA 1.333 64.251 63.100 -0.303 0.000 0.787 247 P CB -0.025 31.423 31.700 -0.420 0.000 0.788 248 F N -0.409 119.414 119.950 -0.211 0.000 2.367 248 F HA 0.052 4.579 4.527 -0.000 0.000 0.298 248 F C 1.477 177.062 175.800 -0.359 0.000 1.094 248 F CA 0.036 57.901 58.000 -0.225 0.000 1.409 248 F CB -0.583 38.282 39.000 -0.225 0.000 1.064 248 F HN -0.154 nan 8.300 nan 0.000 0.528 249 L N 0.204 121.214 121.223 -0.355 0.000 2.260 249 L HA 0.323 4.661 4.340 -0.003 0.000 0.289 249 L C 0.212 176.934 176.870 -0.247 0.000 1.057 249 L CA 0.090 54.637 54.840 -0.488 0.000 0.811 249 L CB 1.008 42.661 42.059 -0.677 0.000 1.184 249 L HN -0.076 nan 8.230 nan 0.000 0.429 250 V N 3.284 123.099 119.914 -0.165 0.000 3.548 250 V HA 0.244 4.363 4.120 -0.003 0.000 0.279 250 V C 0.888 176.986 176.094 0.006 0.000 1.446 250 V CA -0.150 62.099 62.300 -0.084 0.000 1.023 250 V CB 0.068 31.841 31.823 -0.084 0.000 0.820 250 V HN 0.730 nan 8.190 nan 0.000 0.438 251 E N 0.806 120.999 120.200 -0.011 0.000 2.349 251 E HA 0.141 4.489 4.350 -0.003 0.000 0.265 251 E C 1.181 177.786 176.600 0.008 0.000 1.064 251 E CA 0.531 56.966 56.400 0.059 0.000 0.886 251 E CB 1.483 31.186 29.700 0.004 0.000 1.036 251 E HN 0.320 nan 8.360 nan 0.000 0.413 252 S N 1.900 117.621 115.700 0.035 0.000 2.406 252 S HA -0.095 4.374 4.470 -0.003 0.000 0.224 252 S C 1.164 175.764 174.600 0.001 0.000 1.030 252 S CA 0.014 58.215 58.200 0.001 0.000 0.958 252 S CB 0.096 63.297 63.200 0.001 0.000 0.811 252 S HN 0.525 nan 8.310 nan 0.000 0.489 253 C N 3.485 122.795 119.300 0.017 0.000 2.252 253 C HA 0.479 4.937 4.460 -0.003 0.000 0.342 253 C C 1.695 176.702 174.990 0.029 0.000 1.110 253 C CA -0.791 58.243 59.018 0.027 0.000 1.581 253 C CB -1.428 26.333 27.740 0.035 0.000 2.087 253 C HN 0.708 nan 8.230 nan 0.000 0.500 254 K N 2.246 122.664 120.400 0.029 0.000 2.103 254 K HA -0.204 4.114 4.320 -0.003 0.000 0.207 254 K C 2.106 178.798 176.600 0.154 0.000 1.048 254 K CA 2.099 58.408 56.287 0.037 0.000 0.930 254 K CB -0.051 32.502 32.500 0.089 0.000 0.716 254 K HN 0.913 nan 8.250 nan 0.000 0.444 255 E N -0.014 120.292 120.200 0.178 0.000 2.097 255 E HA -0.250 4.098 4.350 -0.003 0.000 0.196 255 E C 1.741 178.448 176.600 0.177 0.000 1.000 255 E CA 1.298 57.826 56.400 0.214 0.000 0.804 255 E CB -0.119 29.660 29.700 0.131 0.000 0.740 255 E HN 0.394 nan 8.360 nan 0.000 0.454 256 A N 0.499 123.381 122.820 0.104 0.000 1.933 256 A HA -0.173 4.145 4.320 -0.003 0.000 0.218 256 A C 1.997 179.604 177.584 0.037 0.000 1.175 256 A CA 1.294 53.367 52.037 0.061 0.000 0.628 256 A CB -0.905 18.116 19.000 0.034 0.000 0.814 256 A HN 0.536 nan 8.150 nan 0.000 0.444 257 F N -0.842 119.014 119.950 -0.156 0.000 2.095 257 F HA -0.215 4.312 4.527 -0.001 0.000 0.298 257 F C 1.973 177.611 175.800 -0.269 0.000 1.104 257 F CA 1.935 59.749 58.000 -0.311 0.000 1.232 257 F CB -0.376 38.286 39.000 -0.563 0.000 0.987 257 F HN 0.411 nan 8.300 nan 0.000 0.475 258 W N 0.677 122.010 121.300 0.056 0.000 2.453 258 W HA -0.112 4.547 4.660 -0.002 0.000 0.289 258 W C 2.356 178.830 176.519 -0.075 0.000 1.215 258 W CA 0.562 57.895 57.345 -0.019 0.000 1.297 258 W CB -0.428 29.082 29.460 0.083 0.000 1.113 258 W HN -0.077 nan 8.180 nan 0.000 0.551 259 D N 0.163 120.660 120.400 0.162 0.000 2.116 259 D HA -0.209 4.429 4.640 -0.003 0.000 0.193 259 D C 1.967 178.263 176.300 -0.007 0.000 0.998 259 D CA 1.468 55.510 54.000 0.070 0.000 0.836 259 D CB -0.486 40.346 40.800 0.054 0.000 0.951 259 D HN 0.142 nan 8.370 nan 0.000 0.449 260 R N 0.117 120.565 120.500 -0.087 0.000 2.081 260 R HA -0.115 4.224 4.340 -0.003 0.000 0.235 260 R C 2.513 178.720 176.300 -0.155 0.000 1.131 260 R CA 1.351 57.368 56.100 -0.138 0.000 0.960 260 R CB -0.392 29.787 30.300 -0.201 0.000 0.856 260 R HN 0.168 nan 8.270 nan 0.000 0.436 261 C N 0.345 119.505 119.300 -0.233 0.000 2.398 261 C HA -0.135 4.323 4.460 -0.003 0.000 0.276 261 C C 2.547 177.537 174.990 0.000 0.000 1.222 261 C CA 0.754 59.697 59.018 -0.125 0.000 1.746 261 C CB -0.952 26.761 27.740 -0.046 0.000 2.039 261 C HN 0.517 nan 8.230 nan 0.000 0.470 262 L N 0.280 121.524 121.223 0.036 0.000 2.056 262 L HA -0.131 4.207 4.340 -0.003 0.000 0.207 262 L C 2.682 179.558 176.870 0.010 0.000 1.078 262 L CA 1.439 56.302 54.840 0.039 0.000 0.749 262 L CB -0.668 41.422 42.059 0.052 0.000 0.901 262 L HN 0.335 nan 8.230 nan 0.000 0.433 263 S N -0.398 115.299 115.700 -0.005 0.000 2.359 263 S HA -0.178 4.290 4.470 -0.003 0.000 0.224 263 S C 2.012 176.599 174.600 -0.021 0.000 1.035 263 S CA 1.424 59.616 58.200 -0.013 0.000 1.018 263 S CB -0.323 62.865 63.200 -0.020 0.000 0.876 263 S HN 0.166 nan 8.310 nan 0.000 0.448 264 V N 1.953 121.848 119.914 -0.031 0.000 2.295 264 V HA -0.168 3.950 4.120 -0.003 0.000 0.246 264 V C 2.091 178.166 176.094 -0.032 0.000 1.049 264 V CA 1.543 63.822 62.300 -0.035 0.000 1.024 264 V CB -0.642 31.157 31.823 -0.041 0.000 0.648 264 V HN 0.428 nan 8.190 nan 0.000 0.447 265 I N 0.556 121.117 120.570 -0.016 0.000 2.208 265 I HA -0.253 3.915 4.170 -0.003 0.000 0.245 265 I C 2.287 178.397 176.117 -0.012 0.000 1.097 265 I CA 1.515 62.809 61.300 -0.009 0.000 1.363 265 I CB -0.431 37.582 38.000 0.021 0.000 1.051 265 I HN 0.377 nan 8.210 nan 0.000 0.413 266 N N 0.247 118.943 118.700 -0.007 0.000 2.381 266 N HA -0.108 4.630 4.740 -0.003 0.000 0.182 266 N C 1.712 177.212 175.510 -0.016 0.000 1.025 266 N CA 0.917 53.963 53.050 -0.007 0.000 0.888 266 N CB -0.023 38.463 38.487 -0.002 0.000 0.965 266 N HN 0.350 nan 8.380 nan 0.000 0.438 267 L N -0.372 120.836 121.223 -0.025 0.000 2.357 267 L HA 0.178 4.516 4.340 -0.003 0.000 0.211 267 L C 0.976 177.818 176.870 -0.046 0.000 1.075 267 L CA 0.730 55.551 54.840 -0.032 0.000 0.830 267 L CB 0.101 42.142 42.059 -0.031 0.000 0.996 267 L HN 0.038 nan 8.230 nan 0.000 0.467 268 M N -1.735 117.829 119.600 -0.059 0.000 2.337 268 M HA 0.089 4.567 4.480 -0.003 0.000 0.256 268 M C 2.153 178.392 176.300 -0.101 0.000 1.075 268 M CA 0.315 55.562 55.300 -0.090 0.000 1.024 268 M CB -0.530 31.999 32.600 -0.118 0.000 1.429 268 M HN 0.088 nan 8.290 nan 0.000 0.497 269 S N 1.113 116.770 115.700 -0.072 0.000 2.374 269 S HA -0.157 4.312 4.470 -0.003 0.000 0.227 269 S C 1.972 176.545 174.600 -0.045 0.000 1.037 269 S CA 2.369 60.531 58.200 -0.062 0.000 1.024 269 S CB 0.003 63.194 63.200 -0.014 0.000 0.861 269 S HN 0.510 nan 8.310 nan 0.000 0.456 270 S N 1.370 117.048 115.700 -0.037 0.000 2.368 270 S HA -0.034 4.434 4.470 -0.003 0.000 0.225 270 S C 1.862 176.435 174.600 -0.044 0.000 1.030 270 S CA 1.270 59.451 58.200 -0.031 0.000 0.999 270 S CB -0.334 62.838 63.200 -0.045 0.000 0.844 270 S HN 0.609 nan 8.310 nan 0.000 0.459 271 K N 0.813 121.174 120.400 -0.065 0.000 2.148 271 K HA 0.114 4.432 4.320 -0.003 0.000 0.204 271 K C 2.086 178.690 176.600 0.006 0.000 1.050 271 K CA 0.930 57.198 56.287 -0.031 0.000 0.942 271 K CB -0.228 32.263 32.500 -0.014 0.000 0.724 271 K HN 0.332 nan 8.250 nan 0.000 0.446 272 M N 0.216 119.754 119.600 -0.103 0.000 2.229 272 M HA -0.149 4.329 4.480 -0.003 0.000 0.264 272 M C 2.045 178.449 176.300 0.172 0.000 1.063 272 M CA 1.154 56.360 55.300 -0.157 0.000 1.114 272 M CB -0.089 32.193 32.600 -0.529 0.000 1.387 272 M HN 0.102 nan 8.290 nan 0.000 0.420 273 L N -0.023 121.304 121.223 0.174 0.000 2.127 273 L HA -0.092 4.246 4.340 -0.003 0.000 0.203 273 L C 2.384 179.376 176.870 0.205 0.000 1.080 273 L CA 1.720 56.721 54.840 0.268 0.000 0.768 273 L CB -0.676 41.501 42.059 0.195 0.000 0.924 273 L HN 0.289 nan 8.230 nan 0.000 0.444 274 Q N -0.438 119.442 119.800 0.135 0.000 2.124 274 Q HA -0.242 4.096 4.340 -0.003 0.000 0.202 274 Q C 2.356 178.541 176.000 0.308 0.000 0.977 274 Q CA 2.052 57.916 55.803 0.102 0.000 0.850 274 Q CB -0.229 28.431 28.738 -0.129 0.000 0.901 274 Q HN 0.637 nan 8.270 nan 0.000 0.429 275 I N 0.774 121.617 120.570 0.454 0.000 2.454 275 I HA -0.283 3.885 4.170 -0.003 0.000 0.254 275 I C 1.674 178.001 176.117 0.350 0.000 1.156 275 I CA 0.956 62.570 61.300 0.524 0.000 1.433 275 I CB -0.035 38.194 38.000 0.381 0.000 1.082 275 I HN 0.284 nan 8.210 nan 0.000 0.432 276 N N 0.556 119.425 118.700 0.282 0.000 2.251 276 N HA -0.002 4.736 4.740 -0.003 0.000 0.181 276 N C 1.748 177.325 175.510 0.111 0.000 1.019 276 N CA 1.283 54.431 53.050 0.162 0.000 0.862 276 N CB 0.060 38.663 38.487 0.194 0.000 0.992 276 N HN 0.376 nan 8.380 nan 0.000 0.429 277 A N -0.123 122.779 122.820 0.135 0.000 2.072 277 A HA -0.025 4.293 4.320 -0.003 0.000 0.216 277 A C 0.493 178.138 177.584 0.101 0.000 1.156 277 A CA 0.649 52.742 52.037 0.094 0.000 0.701 277 A CB 0.224 19.272 19.000 0.081 0.000 0.816 277 A HN 0.091 nan 8.150 nan 0.000 0.458 278 D N -1.156 119.341 120.400 0.160 0.000 2.408 278 D HA 0.354 4.992 4.640 -0.003 0.000 0.261 278 D C -2.340 174.122 176.300 0.271 0.000 1.190 278 D CA -1.981 52.130 54.000 0.184 0.000 0.910 278 D CB 1.324 42.222 40.800 0.163 0.000 1.097 278 D HN -0.051 nan 8.370 nan 0.000 0.522 279 P HA -0.109 nan 4.420 nan 0.000 0.219 279 P C 0.924 178.421 177.300 0.329 0.000 1.146 279 P CA 0.917 64.172 63.100 0.259 0.000 0.808 279 P CB 0.306 32.111 31.700 0.175 0.000 0.779 280 H N -2.440 116.735 119.070 0.175 0.000 2.389 280 H HA -0.132 4.422 4.556 -0.003 0.000 0.299 280 H C 1.794 177.241 175.328 0.198 0.000 1.081 280 H CA 1.285 57.424 56.048 0.152 0.000 1.345 280 H CB -0.800 29.034 29.762 0.120 0.000 1.393 280 H HN 0.113 nan 8.280 nan 0.000 0.520 281 Y N -0.474 119.954 120.300 0.212 0.000 2.263 281 Y HA -0.158 4.390 4.550 -0.003 0.000 0.292 281 Y C 2.041 178.032 175.900 0.151 0.000 1.130 281 Y CA 0.981 59.168 58.100 0.144 0.000 1.179 281 Y CB -0.639 37.897 38.460 0.127 0.000 0.998 281 Y HN 0.199 nan 8.280 nan 0.000 0.532 282 F N 0.605 120.565 119.950 0.016 0.000 2.102 282 F HA -0.172 4.352 4.527 -0.004 0.000 0.298 282 F C 2.240 178.017 175.800 -0.038 0.000 1.105 282 F CA 2.373 60.335 58.000 -0.063 0.000 1.239 282 F CB -0.901 38.112 39.000 0.023 0.000 0.991 282 F HN -0.048 nan 8.300 nan 0.000 0.474 283 T N 0.415 114.927 114.554 -0.069 0.000 2.720 283 T HA -0.261 4.087 4.350 -0.003 0.000 0.268 283 T C 1.880 176.509 174.700 -0.117 0.000 1.037 283 T CA 1.884 63.902 62.100 -0.135 0.000 1.144 283 T CB -0.411 68.412 68.868 -0.076 0.000 0.864 283 T HN 0.409 nan 8.240 nan 0.000 0.444 284 Q N 0.111 119.847 119.800 -0.106 0.000 2.096 284 Q HA -0.094 4.244 4.340 -0.003 0.000 0.204 284 Q C 2.566 178.485 176.000 -0.135 0.000 0.982 284 Q CA 1.302 57.053 55.803 -0.087 0.000 0.850 284 Q CB -0.337 28.392 28.738 -0.014 0.000 0.901 284 Q HN 0.385 nan 8.270 nan 0.000 0.422 285 V N 0.237 120.001 119.914 -0.250 0.000 2.453 285 V HA -0.209 3.909 4.120 -0.003 0.000 0.247 285 V C 1.848 177.846 176.094 -0.159 0.000 1.048 285 V CA 1.519 63.692 62.300 -0.211 0.000 1.049 285 V CB -0.623 30.992 31.823 -0.347 0.000 0.672 285 V HN 0.326 nan 8.190 nan 0.000 0.457 286 F N 1.321 121.000 119.950 -0.451 0.000 2.134 286 F HA -0.215 4.310 4.527 -0.003 0.000 0.299 286 F C 2.728 178.352 175.800 -0.293 0.000 1.097 286 F CA 1.855 59.593 58.000 -0.438 0.000 1.264 286 F CB -0.401 38.231 39.000 -0.614 0.000 1.001 286 F HN 0.125 nan 8.300 nan 0.000 0.479 287 S N 0.185 115.781 115.700 -0.173 0.000 2.353 287 S HA -0.232 4.236 4.470 -0.003 0.000 0.222 287 S C 1.891 176.336 174.600 -0.257 0.000 1.035 287 S CA 1.900 59.979 58.200 -0.203 0.000 1.025 287 S CB -0.751 62.407 63.200 -0.068 0.000 0.902 287 S HN 0.517 nan 8.310 nan 0.000 0.440 288 D N 1.127 121.421 120.400 -0.178 0.000 2.116 288 D HA -0.109 4.529 4.640 -0.003 0.000 0.193 288 D C 1.944 178.062 176.300 -0.303 0.000 0.998 288 D CA 1.199 55.118 54.000 -0.135 0.000 0.836 288 D CB -0.703 40.110 40.800 0.022 0.000 0.951 288 D HN 0.379 nan 8.370 nan 0.000 0.449 289 L N 1.414 122.301 121.223 -0.560 0.000 2.012 289 L HA -0.157 4.181 4.340 -0.003 0.000 0.210 289 L C 2.060 178.563 176.870 -0.611 0.000 1.073 289 L CA 1.842 56.116 54.840 -0.943 0.000 0.748 289 L CB -0.576 40.866 42.059 -1.029 0.000 0.891 289 L HN -0.117 nan 8.230 nan 0.000 0.431 290 K N -0.720 119.309 120.400 -0.617 0.000 2.113 290 K HA -0.211 4.107 4.320 -0.003 0.000 0.208 290 K C 1.542 177.960 176.600 -0.303 0.000 1.047 290 K CA 1.688 57.677 56.287 -0.496 0.000 0.928 290 K CB -0.096 32.048 32.500 -0.592 0.000 0.716 290 K HN 0.430 nan 8.250 nan 0.000 0.446 291 N N 0.680 119.225 118.700 -0.259 0.000 2.398 291 N HA -0.077 4.661 4.740 -0.003 0.000 0.188 291 N C 0.909 176.350 175.510 -0.114 0.000 1.122 291 N CA 0.526 53.483 53.050 -0.155 0.000 0.866 291 N CB 0.364 38.781 38.487 -0.117 0.000 0.970 291 N HN 0.204 nan 8.380 nan 0.000 0.462 292 E N 0.017 120.128 120.200 -0.149 0.000 2.482 292 E HA 0.022 4.371 4.350 -0.003 0.000 0.196 292 E C 1.694 178.261 176.600 -0.054 0.000 1.047 292 E CA 0.129 56.487 56.400 -0.071 0.000 0.869 292 E CB 0.025 29.665 29.700 -0.101 0.000 0.836 292 E HN 0.101 nan 8.360 nan 0.000 0.520 293 S N -1.375 114.271 115.700 -0.091 0.000 2.326 293 S HA 0.235 4.703 4.470 -0.003 0.000 0.211 293 S C 0.911 175.481 174.600 -0.049 0.000 1.031 293 S CA 1.067 59.222 58.200 -0.076 0.000 0.985 293 S CB -0.132 63.009 63.200 -0.098 0.000 0.961 293 S HN 0.335 nan 8.310 nan 0.000 0.436 294 G N 0.000 108.772 108.800 -0.047 0.000 5.446 294 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 294 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 294 G CA 0.000 nan 45.100 nan 0.000 0.502 294 G HN 0.000 nan 8.290 nan 0.000 0.925