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 3l2a_1_A DATA FIRST_RESID 204 DATA SEQUENCE GKPYISAKDL KEIMYDHLPG FGTAFHQLVQ VICKIGKDNN LLDTIHAEFQ DATA SEQUENCE ASLADGDSPQ CALIQITKRV PIFQDVPPPI IHIRSRGDIP RACQKSLRPA DATA SEQUENCE PPSPKIDRGW VCLFKMQDGK TLGLKI 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 204 G HA2 0.000 nan 3.960 nan 0.000 0.244 204 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 204 G C 0.000 174.970 174.900 0.117 0.000 0.946 204 G CA 0.000 45.155 45.100 0.092 0.000 0.502 205 K N 2.350 122.861 120.400 0.185 0.000 2.383 205 K HA 0.254 4.574 4.320 -0.001 0.000 0.286 205 K C -1.459 175.257 176.600 0.193 0.000 1.051 205 K CA -1.265 55.125 56.287 0.172 0.000 0.974 205 K CB 1.719 34.306 32.500 0.146 0.000 0.968 205 K HN 0.167 nan 8.250 nan 0.000 0.475 206 P HA -0.127 nan 4.420 nan 0.000 0.223 206 P C -0.814 176.625 177.300 0.232 0.000 1.151 206 P CA 0.871 64.068 63.100 0.162 0.000 0.787 206 P CB 0.204 31.982 31.700 0.128 0.000 0.788 207 Y N -0.067 120.279 120.300 0.076 0.000 2.322 207 Y HA 0.553 5.102 4.550 -0.002 0.000 0.324 207 Y C -1.149 174.772 175.900 0.034 0.000 1.027 207 Y CA -1.352 56.780 58.100 0.053 0.000 1.179 207 Y CB 0.857 39.336 38.460 0.032 0.000 1.136 207 Y HN -0.282 nan 8.280 nan 0.000 0.449 208 I N 5.436 125.746 120.570 -0.433 0.000 2.569 208 I HA 0.508 4.678 4.170 -0.001 0.000 0.296 208 I C -0.341 175.491 176.117 -0.474 0.000 1.028 208 I CA -0.573 60.509 61.300 -0.362 0.000 1.082 208 I CB 1.673 39.481 38.000 -0.320 0.000 1.264 208 I HN 0.726 nan 8.210 nan 0.000 0.429 209 S N 5.284 120.798 115.700 -0.310 0.000 2.614 209 S HA 0.415 4.884 4.470 -0.001 0.000 0.265 209 S C 1.111 175.597 174.600 -0.191 0.000 1.303 209 S CA 0.022 58.084 58.200 -0.231 0.000 1.000 209 S CB 1.682 64.808 63.200 -0.122 0.000 0.935 209 S HN 0.799 nan 8.310 nan 0.000 0.551 210 A N 1.444 124.178 122.820 -0.144 0.000 1.933 210 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 210 A C 2.165 179.671 177.584 -0.131 0.000 1.175 210 A CA 1.737 53.700 52.037 -0.123 0.000 0.628 210 A CB -0.893 18.056 19.000 -0.085 0.000 0.814 210 A HN 0.957 nan 8.150 nan 0.000 0.444 211 K N -0.503 119.828 120.400 -0.114 0.000 2.026 211 K HA -0.209 4.110 4.320 -0.001 0.000 0.208 211 K C 1.244 177.765 176.600 -0.131 0.000 1.048 211 K CA 1.809 58.028 56.287 -0.114 0.000 0.929 211 K CB -0.230 32.222 32.500 -0.080 0.000 0.713 211 K HN 0.342 nan 8.250 nan 0.000 0.439 212 D N 0.800 121.123 120.400 -0.128 0.000 2.144 212 D HA -0.137 4.502 4.640 -0.001 0.000 0.200 212 D C 1.826 178.023 176.300 -0.172 0.000 0.978 212 D CA 0.591 54.513 54.000 -0.131 0.000 0.833 212 D CB -0.129 40.598 40.800 -0.122 0.000 0.961 212 D HN 0.138 nan 8.370 nan 0.000 0.470 213 L N 1.293 122.387 121.223 -0.216 0.000 2.046 213 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 213 L C 2.060 178.800 176.870 -0.217 0.000 1.077 213 L CA 1.740 56.428 54.840 -0.253 0.000 0.747 213 L CB -0.437 41.473 42.059 -0.249 0.000 0.896 213 L HN -0.130 nan 8.230 nan 0.000 0.432 214 K N -0.426 119.850 120.400 -0.208 0.000 2.032 214 K HA -0.246 4.074 4.320 -0.001 0.000 0.209 214 K C 1.929 178.381 176.600 -0.246 0.000 1.048 214 K CA 2.081 58.212 56.287 -0.261 0.000 0.927 214 K CB -0.160 32.140 32.500 -0.334 0.000 0.712 214 K HN 0.506 nan 8.250 nan 0.000 0.441 215 E N 0.448 120.539 120.200 -0.182 0.000 2.051 215 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 215 E C 2.139 178.751 176.600 0.020 0.000 0.991 215 E CA 1.405 57.757 56.400 -0.080 0.000 0.799 215 E CB -0.125 29.537 29.700 -0.063 0.000 0.748 215 E HN 0.355 nan 8.360 nan 0.000 0.449 216 I N 0.719 121.289 120.570 -0.000 0.000 2.163 216 I HA -0.328 3.841 4.170 -0.001 0.000 0.243 216 I C 2.496 178.752 176.117 0.232 0.000 1.085 216 I CA 1.270 62.637 61.300 0.111 0.000 1.347 216 I CB -0.170 37.877 38.000 0.079 0.000 1.044 216 I HN 0.175 nan 8.210 nan 0.000 0.408 217 M N -1.177 118.433 119.600 0.016 0.000 2.132 217 M HA -0.200 4.280 4.480 -0.001 0.000 0.263 217 M C 2.305 178.744 176.300 0.231 0.000 1.065 217 M CA 1.704 56.984 55.300 -0.032 0.000 1.122 217 M CB -0.426 31.989 32.600 -0.308 0.000 1.365 217 M HN 0.132 nan 8.290 nan 0.000 0.411 218 Y N 0.970 121.273 120.300 0.005 0.000 2.274 218 Y HA -0.209 4.341 4.550 -0.000 0.000 0.290 218 Y C 2.098 178.048 175.900 0.083 0.000 1.145 218 Y CA 1.008 59.134 58.100 0.043 0.000 1.203 218 Y CB -0.800 37.713 38.460 0.089 0.000 0.984 218 Y HN 0.250 nan 8.280 nan 0.000 0.533 219 D N -1.404 119.129 120.400 0.222 0.000 2.218 219 D HA -0.154 4.486 4.640 -0.001 0.000 0.204 219 D C 1.667 177.944 176.300 -0.038 0.000 0.976 219 D CA 1.471 55.507 54.000 0.059 0.000 0.853 219 D CB -0.160 40.615 40.800 -0.042 0.000 0.939 219 D HN 0.480 nan 8.370 nan 0.000 0.481 220 H N -1.174 117.964 119.070 0.113 0.000 2.520 220 H HA 0.263 4.818 4.556 -0.001 0.000 0.279 220 H C 0.437 175.777 175.328 0.020 0.000 0.990 220 H CA 0.034 56.134 56.048 0.085 0.000 1.288 220 H CB 0.481 30.345 29.762 0.170 0.000 1.446 220 H HN -0.001 nan 8.280 nan 0.000 0.538 221 L N 3.256 124.528 121.223 0.081 0.000 2.326 221 L HA 0.267 4.607 4.340 -0.001 0.000 0.278 221 L C -1.966 174.921 176.870 0.028 0.000 1.092 221 L CA -2.184 52.624 54.840 -0.054 0.000 0.810 221 L CB 0.946 42.783 42.059 -0.369 0.000 1.153 221 L HN 0.054 nan 8.230 nan 0.000 0.439 222 P HA 0.276 nan 4.420 nan 0.000 0.276 222 P C 0.156 177.560 177.300 0.174 0.000 1.244 222 P CA 0.214 63.364 63.100 0.083 0.000 0.801 222 P CB 1.192 32.918 31.700 0.043 0.000 1.006 223 G N 0.696 109.585 108.800 0.149 0.000 2.698 223 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.233 223 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.233 223 G C -1.484 173.489 174.900 0.122 0.000 1.352 223 G CA -0.356 44.831 45.100 0.145 0.000 0.879 223 G HN 0.617 nan 8.290 nan 0.000 0.567 224 F N 0.108 119.947 119.950 -0.186 0.000 2.591 224 F HA 0.565 5.091 4.527 -0.001 0.000 0.309 224 F C 0.914 176.491 175.800 -0.371 0.000 1.098 224 F CA 0.921 58.647 58.000 -0.457 0.000 0.937 224 F CB 1.842 40.698 39.000 -0.240 0.000 1.250 224 F HN 2.209 nan 8.300 nan 0.000 0.447 225 G N 2.689 110.923 108.800 -0.944 0.000 2.225 225 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.267 225 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.267 225 G C 0.113 174.941 174.900 -0.120 0.000 1.024 225 G CA 0.494 45.361 45.100 -0.388 0.000 0.784 225 G HN 1.112 nan 8.290 nan 0.000 0.507 226 T N -3.538 111.010 114.554 -0.010 0.000 2.754 226 T HA 0.696 5.046 4.350 -0.001 0.000 0.286 226 T C 1.816 176.579 174.700 0.104 0.000 0.997 226 T CA 0.447 62.636 62.100 0.149 0.000 0.982 226 T CB 1.552 70.605 68.868 0.308 0.000 1.027 226 T HN 1.363 nan 8.240 nan 0.000 0.529 227 A N 0.134 122.960 122.820 0.011 0.000 2.019 227 A HA 0.113 4.432 4.320 -0.001 0.000 0.219 227 A C 1.850 179.271 177.584 -0.271 0.000 1.164 227 A CA 0.955 52.899 52.037 -0.154 0.000 0.644 227 A CB -1.108 17.714 19.000 -0.297 0.000 0.805 227 A HN 0.790 nan 8.150 nan 0.000 0.449 228 F N -0.760 119.170 119.950 -0.033 0.000 2.293 228 F HA -0.007 4.519 4.527 -0.000 0.000 0.297 228 F C 2.264 177.967 175.800 -0.163 0.000 1.089 228 F CA 1.485 59.420 58.000 -0.108 0.000 1.377 228 F CB -0.637 38.274 39.000 -0.148 0.000 1.051 228 F HN 0.309 nan 8.300 nan 0.000 0.511 229 H N -1.008 118.051 119.070 -0.018 0.000 2.353 229 H HA -0.197 4.358 4.556 -0.002 0.000 0.300 229 H C 2.139 177.475 175.328 0.014 0.000 1.090 229 H CA 1.813 57.764 56.048 -0.162 0.000 1.327 229 H CB -0.243 29.250 29.762 -0.449 0.000 1.383 229 H HN 0.102 nan 8.280 nan 0.000 0.508 230 Q N 0.545 120.408 119.800 0.104 0.000 2.084 230 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 230 Q C 2.166 178.183 176.000 0.028 0.000 0.978 230 Q CA 1.010 56.857 55.803 0.072 0.000 0.844 230 Q CB -0.419 28.354 28.738 0.059 0.000 0.898 230 Q HN 0.415 nan 8.270 nan 0.000 0.426 231 L N -0.614 120.594 121.223 -0.025 0.000 2.083 231 L HA -0.115 4.225 4.340 -0.001 0.000 0.209 231 L C 2.081 178.947 176.870 -0.007 0.000 1.083 231 L CA 1.456 56.265 54.840 -0.052 0.000 0.752 231 L CB -0.746 41.246 42.059 -0.111 0.000 0.899 231 L HN 0.156 nan 8.230 nan 0.000 0.433 232 V N -0.404 119.539 119.914 0.050 0.000 2.287 232 V HA -0.361 3.759 4.120 -0.001 0.000 0.248 232 V C 2.562 178.685 176.094 0.048 0.000 1.053 232 V CA 2.136 64.470 62.300 0.056 0.000 1.027 232 V CB -0.648 31.283 31.823 0.181 0.000 0.646 232 V HN 0.577 nan 8.190 nan 0.000 0.447 233 Q N -0.731 119.123 119.800 0.089 0.000 2.084 233 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 233 Q C 2.323 178.344 176.000 0.035 0.000 0.978 233 Q CA 1.784 57.616 55.803 0.048 0.000 0.844 233 Q CB -0.356 28.426 28.738 0.072 0.000 0.898 233 Q HN 0.540 nan 8.270 nan 0.000 0.426 234 V N 0.960 120.895 119.914 0.036 0.000 2.295 234 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 234 V C 2.123 178.285 176.094 0.114 0.000 1.049 234 V CA 1.596 63.926 62.300 0.050 0.000 1.024 234 V CB -0.405 31.431 31.823 0.022 0.000 0.648 234 V HN 0.348 nan 8.190 nan 0.000 0.447 235 I N -0.729 119.895 120.570 0.090 0.000 2.202 235 I HA -0.261 3.908 4.170 -0.001 0.000 0.242 235 I C 2.538 178.758 176.117 0.171 0.000 1.091 235 I CA 1.488 62.901 61.300 0.188 0.000 1.368 235 I CB -0.417 37.577 38.000 -0.010 0.000 1.058 235 I HN 0.360 nan 8.210 nan 0.000 0.410 236 C N 0.450 119.784 119.300 0.056 0.000 2.440 236 C HA -0.153 4.306 4.460 -0.001 0.000 0.278 236 C C 2.818 177.817 174.990 0.015 0.000 1.295 236 C CA 0.784 59.808 59.018 0.011 0.000 1.738 236 C CB -0.885 26.825 27.740 -0.049 0.000 1.987 236 C HN 0.445 nan 8.230 nan 0.000 0.492 237 K N 0.863 121.279 120.400 0.027 0.000 2.026 237 K HA -0.109 4.210 4.320 -0.001 0.000 0.208 237 K C 1.775 178.387 176.600 0.019 0.000 1.048 237 K CA 1.547 57.845 56.287 0.018 0.000 0.929 237 K CB -0.242 32.272 32.500 0.022 0.000 0.713 237 K HN 0.431 nan 8.250 nan 0.000 0.439 238 I N 0.545 121.146 120.570 0.051 0.000 2.252 238 I HA -0.176 3.993 4.170 -0.001 0.000 0.245 238 I C 2.416 178.504 176.117 -0.049 0.000 1.102 238 I CA 1.328 62.626 61.300 -0.004 0.000 1.385 238 I CB -0.500 37.507 38.000 0.012 0.000 1.064 238 I HN 0.410 nan 8.210 nan 0.000 0.414 239 G N 0.691 109.497 108.800 0.010 0.000 2.446 239 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.217 239 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.217 239 G C 1.692 176.577 174.900 -0.025 0.000 1.168 239 G CA 0.968 46.064 45.100 -0.006 0.000 0.771 239 G HN 0.307 nan 8.290 nan 0.000 0.551 240 K N 0.250 120.637 120.400 -0.022 0.000 2.026 240 K HA -0.119 4.201 4.320 -0.001 0.000 0.208 240 K C 1.935 178.523 176.600 -0.020 0.000 1.048 240 K CA 1.609 57.880 56.287 -0.027 0.000 0.929 240 K CB -0.138 32.345 32.500 -0.027 0.000 0.713 240 K HN 0.109 nan 8.250 nan 0.000 0.439 241 D N 0.408 120.794 120.400 -0.022 0.000 2.264 241 D HA -0.102 4.537 4.640 -0.001 0.000 0.208 241 D C 0.788 177.069 176.300 -0.030 0.000 0.966 241 D CA 0.858 54.844 54.000 -0.023 0.000 0.864 241 D CB -0.009 40.777 40.800 -0.023 0.000 0.933 241 D HN 0.281 nan 8.370 nan 0.000 0.499 242 N N 0.468 119.142 118.700 -0.044 0.000 2.200 242 N HA 0.004 4.744 4.740 -0.001 0.000 0.224 242 N C -0.490 174.999 175.510 -0.034 0.000 1.179 242 N CA -0.129 52.890 53.050 -0.052 0.000 0.877 242 N CB 0.625 39.055 38.487 -0.095 0.000 1.072 242 N HN -0.020 nan 8.380 nan 0.000 0.519 243 N N 0.896 119.586 118.700 -0.016 0.000 2.740 243 N HA -0.173 4.567 4.740 -0.001 0.000 0.248 243 N C 0.043 175.557 175.510 0.006 0.000 1.062 243 N CA 0.476 53.531 53.050 0.007 0.000 0.704 243 N CB -1.378 37.124 38.487 0.025 0.000 0.968 243 N HN 0.407 nan 8.380 nan 0.000 0.547 244 L N -0.362 120.855 121.223 -0.011 0.000 3.069 244 L HA 0.250 4.589 4.340 -0.001 0.000 0.271 244 L C 1.931 178.813 176.870 0.019 0.000 1.201 244 L CA -0.165 54.675 54.840 -0.001 0.000 1.015 244 L CB 0.193 42.230 42.059 -0.037 0.000 1.371 244 L HN 0.117 nan 8.230 nan 0.000 0.574 245 L N -0.091 121.129 121.223 -0.004 0.000 2.079 245 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 245 L C 1.858 178.746 176.870 0.031 0.000 1.081 245 L CA 1.300 56.132 54.840 -0.014 0.000 0.752 245 L CB -0.267 41.733 42.059 -0.100 0.000 0.896 245 L HN 0.369 nan 8.230 nan 0.000 0.433 246 D N -1.100 119.322 120.400 0.036 0.000 2.234 246 D HA -0.101 4.539 4.640 -0.001 0.000 0.205 246 D C 2.145 178.510 176.300 0.108 0.000 0.962 246 D CA 1.295 55.354 54.000 0.099 0.000 0.855 246 D CB 0.005 40.862 40.800 0.096 0.000 0.951 246 D HN 0.285 nan 8.370 nan 0.000 0.500 247 T N 1.442 116.046 114.554 0.083 0.000 2.737 247 T HA -0.062 4.287 4.350 -0.001 0.000 0.265 247 T C 2.274 177.040 174.700 0.111 0.000 1.038 247 T CA 0.533 62.681 62.100 0.080 0.000 1.144 247 T CB -0.118 68.789 68.868 0.064 0.000 0.866 247 T HN 0.132 nan 8.240 nan 0.000 0.434 248 I N 0.358 121.008 120.570 0.135 0.000 2.208 248 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 248 I C 2.533 178.770 176.117 0.201 0.000 1.097 248 I CA 1.534 62.937 61.300 0.172 0.000 1.363 248 I CB -0.466 37.636 38.000 0.171 0.000 1.051 248 I HN 0.439 nan 8.210 nan 0.000 0.413 249 H N 0.980 120.091 119.070 0.067 0.000 2.353 249 H HA -0.186 4.370 4.556 -0.000 0.000 0.300 249 H C 2.281 177.690 175.328 0.135 0.000 1.090 249 H CA 1.344 57.446 56.048 0.089 0.000 1.327 249 H CB 0.275 30.058 29.762 0.036 0.000 1.383 249 H HN 0.365 nan 8.280 nan 0.000 0.508 250 A N 1.265 124.093 122.820 0.013 0.000 1.877 250 A HA -0.156 4.164 4.320 -0.001 0.000 0.216 250 A C 2.290 179.871 177.584 -0.004 0.000 1.186 250 A CA 1.566 53.564 52.037 -0.065 0.000 0.620 250 A CB -0.295 18.697 19.000 -0.014 0.000 0.822 250 A HN 0.475 nan 8.150 nan 0.000 0.443 251 E N -1.087 119.152 120.200 0.066 0.000 2.106 251 E HA -0.149 4.201 4.350 -0.001 0.000 0.192 251 E C 1.748 178.401 176.600 0.088 0.000 0.984 251 E CA 0.901 57.343 56.400 0.070 0.000 0.806 251 E CB -0.434 29.325 29.700 0.098 0.000 0.750 251 E HN 0.656 nan 8.360 nan 0.000 0.458 252 F N 2.332 122.273 119.950 -0.015 0.000 2.069 252 F HA -0.216 4.312 4.527 0.002 0.000 0.298 252 F C 2.416 178.174 175.800 -0.069 0.000 1.113 252 F CA 1.710 59.692 58.000 -0.031 0.000 1.214 252 F CB -0.235 38.778 39.000 0.021 0.000 0.978 252 F HN -0.023 nan 8.300 nan 0.000 0.474 253 Q N -0.234 119.549 119.800 -0.028 0.000 2.084 253 Q HA -0.199 4.140 4.340 -0.001 0.000 0.202 253 Q C 2.425 178.324 176.000 -0.169 0.000 0.978 253 Q CA 1.546 57.258 55.803 -0.153 0.000 0.844 253 Q CB -0.551 28.104 28.738 -0.139 0.000 0.898 253 Q HN 0.538 nan 8.270 nan 0.000 0.426 254 A N 0.222 122.974 122.820 -0.114 0.000 1.930 254 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 254 A C 2.263 179.777 177.584 -0.117 0.000 1.175 254 A CA 1.587 53.568 52.037 -0.093 0.000 0.627 254 A CB -0.323 18.645 19.000 -0.055 0.000 0.815 254 A HN 0.228 nan 8.150 nan 0.000 0.443 255 S N -0.159 115.451 115.700 -0.151 0.000 2.371 255 S HA -0.017 4.452 4.470 -0.001 0.000 0.224 255 S C 1.791 176.256 174.600 -0.225 0.000 1.029 255 S CA 1.191 59.291 58.200 -0.166 0.000 0.978 255 S CB -0.392 62.714 63.200 -0.157 0.000 0.833 255 S HN 0.522 nan 8.310 nan 0.000 0.466 256 L N 1.173 122.189 121.223 -0.345 0.000 2.083 256 L HA -0.108 4.231 4.340 -0.001 0.000 0.209 256 L C 2.716 179.468 176.870 -0.197 0.000 1.083 256 L CA 1.156 55.793 54.840 -0.339 0.000 0.752 256 L CB -0.660 41.114 42.059 -0.475 0.000 0.899 256 L HN 0.320 nan 8.230 nan 0.000 0.433 257 A N -0.497 122.226 122.820 -0.161 0.000 2.015 257 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 257 A C 1.701 179.235 177.584 -0.084 0.000 1.163 257 A CA 1.524 53.500 52.037 -0.102 0.000 0.646 257 A CB -0.355 18.595 19.000 -0.083 0.000 0.806 257 A HN 0.323 nan 8.150 nan 0.000 0.448 258 D N -0.986 119.358 120.400 -0.092 0.000 2.363 258 D HA 0.201 4.841 4.640 -0.001 0.000 0.226 258 D C 1.393 177.648 176.300 -0.074 0.000 1.020 258 D CA 1.180 55.136 54.000 -0.074 0.000 0.892 258 D CB -0.063 40.695 40.800 -0.071 0.000 0.900 258 D HN 0.607 nan 8.370 nan 0.000 0.531 259 G N 1.002 109.748 108.800 -0.089 0.000 2.141 259 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.231 259 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.231 259 G C -0.257 174.586 174.900 -0.095 0.000 0.984 259 G CA -0.247 44.804 45.100 -0.082 0.000 0.660 259 G HN 0.196 nan 8.290 nan 0.000 0.525 260 D N 1.235 121.563 120.400 -0.120 0.000 2.372 260 D HA 0.474 5.114 4.640 -0.001 0.000 0.243 260 D C 1.307 177.514 176.300 -0.156 0.000 1.121 260 D CA 0.705 54.627 54.000 -0.129 0.000 0.898 260 D CB 1.236 41.950 40.800 -0.143 0.000 1.202 260 D HN 0.570 nan 8.370 nan 0.000 0.428 261 S N 1.673 117.288 115.700 -0.141 0.000 2.584 261 S HA 0.142 4.612 4.470 -0.001 0.000 0.270 261 S C -1.824 172.655 174.600 -0.201 0.000 1.346 261 S CA -0.936 57.170 58.200 -0.157 0.000 1.018 261 S CB 1.132 64.239 63.200 -0.156 0.000 0.899 261 S HN 0.162 nan 8.310 nan 0.000 0.542 262 P HA -0.084 nan 4.420 nan 0.000 0.218 262 P C 1.282 178.514 177.300 -0.114 0.000 1.148 262 P CA 1.159 64.171 63.100 -0.148 0.000 0.822 262 P CB -0.002 31.694 31.700 -0.007 0.000 0.784 263 Q N -1.405 118.199 119.800 -0.327 0.000 2.079 263 Q HA -0.151 4.189 4.340 -0.001 0.000 0.200 263 Q C 2.346 178.193 176.000 -0.255 0.000 0.974 263 Q CA 1.441 56.857 55.803 -0.646 0.000 0.840 263 Q CB -1.534 26.455 28.738 -1.249 0.000 0.898 263 Q HN 0.255 nan 8.270 nan 0.000 0.430 264 C N 0.260 119.449 119.300 -0.184 0.000 2.429 264 C HA -0.056 4.403 4.460 -0.001 0.000 0.277 264 C C 2.752 177.715 174.990 -0.044 0.000 1.262 264 C CA 0.940 59.910 59.018 -0.081 0.000 1.733 264 C CB -1.155 26.530 27.740 -0.092 0.000 2.010 264 C HN 0.602 nan 8.230 nan 0.000 0.483 265 A N 0.322 123.097 122.820 -0.076 0.000 1.940 265 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 265 A C 2.185 179.833 177.584 0.106 0.000 1.176 265 A CA 1.949 53.960 52.037 -0.043 0.000 0.631 265 A CB -0.680 18.162 19.000 -0.263 0.000 0.814 265 A HN 0.688 nan 8.150 nan 0.000 0.446 266 L N -0.745 120.569 121.223 0.152 0.000 2.056 266 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 266 L C 2.472 179.373 176.870 0.051 0.000 1.078 266 L CA 1.111 56.030 54.840 0.132 0.000 0.749 266 L CB -0.499 41.673 42.059 0.189 0.000 0.901 266 L HN 0.367 nan 8.230 nan 0.000 0.433 267 I N -0.585 120.039 120.570 0.089 0.000 2.208 267 I HA -0.302 3.867 4.170 -0.001 0.000 0.245 267 I C 2.710 178.825 176.117 -0.002 0.000 1.097 267 I CA 1.114 62.437 61.300 0.040 0.000 1.363 267 I CB -0.338 37.703 38.000 0.069 0.000 1.051 267 I HN 0.372 nan 8.210 nan 0.000 0.413 268 Q N 0.470 120.276 119.800 0.009 0.000 2.124 268 Q HA -0.148 4.192 4.340 -0.001 0.000 0.202 268 Q C 2.328 178.337 176.000 0.014 0.000 0.977 268 Q CA 1.553 57.360 55.803 0.008 0.000 0.850 268 Q CB -0.375 28.363 28.738 0.001 0.000 0.901 268 Q HN 0.576 nan 8.270 nan 0.000 0.429 269 I N 1.117 121.693 120.570 0.010 0.000 2.151 269 I HA -0.320 3.849 4.170 -0.001 0.000 0.243 269 I C 2.509 178.589 176.117 -0.061 0.000 1.080 269 I CA 1.891 63.194 61.300 0.005 0.000 1.339 269 I CB -0.642 37.347 38.000 -0.018 0.000 1.039 269 I HN 0.304 nan 8.210 nan 0.000 0.409 270 T N -1.615 112.813 114.554 -0.210 0.000 2.881 270 T HA -0.161 4.188 4.350 -0.001 0.000 0.270 270 T C 1.755 176.474 174.700 0.033 0.000 1.068 270 T CA 1.126 63.076 62.100 -0.249 0.000 1.131 270 T CB -0.225 68.487 68.868 -0.259 0.000 0.871 270 T HN 0.331 nan 8.240 nan 0.000 0.479 271 K N 0.244 120.663 120.400 0.032 0.000 2.262 271 K HA 0.225 4.545 4.320 -0.001 0.000 0.200 271 K C 2.430 179.077 176.600 0.079 0.000 1.049 271 K CA 0.575 56.897 56.287 0.058 0.000 0.979 271 K CB 0.080 32.599 32.500 0.031 0.000 0.773 271 K HN 0.240 nan 8.250 nan 0.000 0.474 272 R N 0.439 120.992 120.500 0.088 0.000 2.282 272 R HA 0.099 4.438 4.340 -0.001 0.000 0.195 272 R C -0.513 175.854 176.300 0.113 0.000 0.909 272 R CA 0.306 56.456 56.100 0.083 0.000 1.039 272 R CB 0.717 31.054 30.300 0.062 0.000 1.015 272 R HN -0.189 nan 8.270 nan 0.000 0.513 273 V N 2.966 122.994 119.914 0.189 0.000 2.347 273 V HA 0.333 4.453 4.120 -0.001 0.000 0.280 273 V C -1.865 174.326 176.094 0.162 0.000 1.021 273 V CA -1.861 60.559 62.300 0.199 0.000 0.847 273 V CB 1.735 33.746 31.823 0.313 0.000 0.990 273 V HN 0.092 nan 8.190 nan 0.000 0.444 274 P HA -0.175 nan 4.420 nan 0.000 0.217 274 P C 1.754 179.033 177.300 -0.035 0.000 1.148 274 P CA 0.992 64.107 63.100 0.025 0.000 0.828 274 P CB 0.255 31.956 31.700 0.002 0.000 0.783 275 I N -1.708 118.768 120.570 -0.158 0.000 2.423 275 I HA -0.217 3.953 4.170 -0.001 0.000 0.254 275 I C 1.452 177.355 176.117 -0.356 0.000 1.151 275 I CA 1.468 62.577 61.300 -0.318 0.000 1.421 275 I CB -0.687 37.012 38.000 -0.501 0.000 1.079 275 I HN -0.174 nan 8.210 nan 0.000 0.431 276 F N -0.226 119.733 119.950 0.015 0.000 2.748 276 F HA 0.018 4.544 4.527 -0.002 0.000 0.299 276 F C 2.289 178.101 175.800 0.020 0.000 1.154 276 F CA 0.580 58.591 58.000 0.018 0.000 1.446 276 F CB -0.584 38.429 39.000 0.023 0.000 1.112 276 F HN 0.162 nan 8.300 nan 0.000 0.584 277 Q N -0.492 119.382 119.800 0.122 0.000 2.373 277 Q HA -0.046 4.294 4.340 -0.001 0.000 0.210 277 Q C 1.240 177.258 176.000 0.031 0.000 0.913 277 Q CA 0.622 56.471 55.803 0.078 0.000 0.911 277 Q CB 0.180 28.956 28.738 0.064 0.000 1.040 277 Q HN 0.207 nan 8.270 nan 0.000 0.521 278 D N -0.331 120.064 120.400 -0.008 0.000 2.234 278 D HA -0.006 4.634 4.640 -0.001 0.000 0.205 278 D C -0.019 176.264 176.300 -0.029 0.000 0.962 278 D CA 0.602 54.585 54.000 -0.028 0.000 0.855 278 D CB 0.611 41.376 40.800 -0.058 0.000 0.951 278 D HN -0.033 nan 8.370 nan 0.000 0.500 279 V N 2.472 122.371 119.914 -0.026 0.000 2.604 279 V HA 0.315 4.434 4.120 -0.001 0.000 0.305 279 V C -2.172 173.933 176.094 0.019 0.000 1.043 279 V CA -1.648 60.640 62.300 -0.020 0.000 0.888 279 V CB 2.665 34.455 31.823 -0.055 0.000 0.995 279 V HN -0.076 nan 8.190 nan 0.000 0.429 280 P HA 0.353 nan 4.420 nan 0.000 0.276 280 P C -2.885 174.429 177.300 0.023 0.000 1.252 280 P CA -2.008 61.096 63.100 0.007 0.000 0.802 280 P CB -0.014 31.672 31.700 -0.023 0.000 1.035 281 P HA 0.144 nan 4.420 nan 0.000 0.268 281 P C -2.149 175.131 177.300 -0.032 0.000 1.204 281 P CA -0.881 62.227 63.100 0.014 0.000 0.768 281 P CB -1.142 30.571 31.700 0.021 0.000 0.842 282 P HA 0.154 nan 4.420 nan 0.000 0.271 282 P C -0.216 177.020 177.300 -0.108 0.000 1.218 282 P CA 0.168 63.236 63.100 -0.053 0.000 0.780 282 P CB 0.674 32.353 31.700 -0.035 0.000 0.901 283 I N 3.308 123.820 120.570 -0.096 0.000 2.416 283 I HA 0.237 4.406 4.170 -0.001 0.000 0.288 283 I C 0.644 176.680 176.117 -0.135 0.000 1.051 283 I CA -0.287 60.918 61.300 -0.159 0.000 1.375 283 I CB 0.250 38.148 38.000 -0.170 0.000 1.407 283 I HN 0.115 nan 8.210 nan 0.000 0.516 284 I N 6.217 126.683 120.570 -0.173 0.000 2.382 284 I HA 0.232 4.401 4.170 -0.001 0.000 0.286 284 I C -0.520 175.615 176.117 0.030 0.000 1.002 284 I CA -0.682 60.606 61.300 -0.020 0.000 1.135 284 I CB 0.861 38.854 38.000 -0.012 0.000 1.288 284 I HN 0.502 nan 8.210 nan 0.000 0.448 285 H N 6.743 125.871 119.070 0.096 0.000 2.767 285 H HA 0.502 5.059 4.556 0.002 0.000 0.316 285 H C -0.198 175.198 175.328 0.114 0.000 1.059 285 H CA 0.022 56.127 56.048 0.096 0.000 1.461 285 H CB 0.644 30.440 29.762 0.057 0.000 1.475 285 H HN 0.489 nan 8.280 nan 0.000 0.531 286 I N -0.504 120.184 120.570 0.196 0.000 2.730 286 I HA 0.493 4.662 4.170 -0.001 0.000 0.298 286 I C 0.790 176.956 176.117 0.082 0.000 1.089 286 I CA -1.286 60.089 61.300 0.125 0.000 1.041 286 I CB 2.684 40.728 38.000 0.074 0.000 1.235 286 I HN 0.343 nan 8.210 nan 0.000 0.423 287 R N 2.228 122.759 120.500 0.051 0.000 2.064 287 R HA 0.028 4.367 4.340 -0.001 0.000 0.228 287 R C 0.678 176.989 176.300 0.019 0.000 1.144 287 R CA 1.982 58.103 56.100 0.036 0.000 0.932 287 R CB 0.031 30.346 30.300 0.024 0.000 0.833 287 R HN 0.945 nan 8.270 nan 0.000 0.429 288 S N -2.075 113.623 115.700 -0.003 0.000 2.661 288 S HA 0.278 4.747 4.470 -0.001 0.000 0.285 288 S C 0.360 174.931 174.600 -0.050 0.000 1.138 288 S CA -0.993 57.197 58.200 -0.017 0.000 0.855 288 S CB 1.869 65.060 63.200 -0.014 0.000 1.136 288 S HN 0.275 nan 8.310 nan 0.000 0.484 289 R N 0.275 120.745 120.500 -0.050 0.000 2.127 289 R HA -0.074 4.265 4.340 -0.001 0.000 0.238 289 R C 1.980 178.219 176.300 -0.102 0.000 1.134 289 R CA 1.899 57.950 56.100 -0.081 0.000 0.975 289 R CB -1.231 29.038 30.300 -0.051 0.000 0.865 289 R HN 0.889 nan 8.270 nan 0.000 0.447 290 G N -0.049 108.710 108.800 -0.069 0.000 2.559 290 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.216 290 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.216 290 G C 0.736 175.592 174.900 -0.073 0.000 1.126 290 G CA 0.595 45.658 45.100 -0.061 0.000 0.778 290 G HN 0.352 nan 8.290 nan 0.000 0.543 291 D N 0.204 120.549 120.400 -0.093 0.000 2.347 291 D HA 0.049 4.688 4.640 -0.001 0.000 0.213 291 D C 1.036 177.238 176.300 -0.164 0.000 0.985 291 D CA 0.109 54.054 54.000 -0.091 0.000 0.879 291 D CB 0.423 41.186 40.800 -0.063 0.000 0.919 291 D HN 0.292 nan 8.370 nan 0.000 0.526 292 I N 2.423 122.827 120.570 -0.276 0.000 2.416 292 I HA 0.103 4.272 4.170 -0.001 0.000 0.288 292 I C -2.117 173.887 176.117 -0.188 0.000 1.051 292 I CA -1.893 59.158 61.300 -0.415 0.000 1.375 292 I CB 0.937 38.575 38.000 -0.603 0.000 1.407 292 I HN -0.356 nan 8.210 nan 0.000 0.516 293 P HA -0.012 nan 4.420 nan 0.000 0.266 293 P C 0.559 177.842 177.300 -0.028 0.000 1.193 293 P CA -0.059 63.023 63.100 -0.030 0.000 0.770 293 P CB 0.532 32.232 31.700 -0.000 0.000 0.836 294 R N 3.703 124.200 120.500 -0.004 0.000 2.133 294 R HA -0.267 4.073 4.340 -0.001 0.000 0.245 294 R C 1.761 178.063 176.300 0.004 0.000 1.137 294 R CA 2.406 58.505 56.100 -0.002 0.000 0.947 294 R CB -1.002 29.305 30.300 0.011 0.000 0.865 294 R HN 0.544 nan 8.270 nan 0.000 0.437 295 A N -0.624 122.207 122.820 0.018 0.000 2.172 295 A HA -0.082 4.237 4.320 -0.001 0.000 0.216 295 A C 2.008 179.606 177.584 0.023 0.000 1.154 295 A CA 1.226 53.280 52.037 0.028 0.000 0.701 295 A CB -0.396 18.632 19.000 0.045 0.000 0.789 295 A HN 0.597 nan 8.150 nan 0.000 0.465 296 C N -0.752 118.554 119.300 0.010 0.000 2.799 296 C HA 0.090 4.550 4.460 -0.001 0.000 0.267 296 C C 2.373 177.364 174.990 0.001 0.000 1.257 296 C CA 0.015 59.041 59.018 0.014 0.000 1.702 296 C CB -0.615 27.148 27.740 0.039 0.000 1.934 296 C HN 0.588 nan 8.230 nan 0.000 0.594 297 Q N 1.273 121.065 119.800 -0.013 0.000 2.224 297 Q HA -0.086 4.253 4.340 -0.001 0.000 0.203 297 Q C 1.478 177.474 176.000 -0.006 0.000 0.970 297 Q CA 1.081 56.872 55.803 -0.020 0.000 0.865 297 Q CB -0.107 28.617 28.738 -0.024 0.000 0.922 297 Q HN 0.667 nan 8.270 nan 0.000 0.445 298 K N -0.200 120.200 120.400 -0.001 0.000 2.410 298 K HA 0.159 4.478 4.320 -0.001 0.000 0.200 298 K C 0.650 177.245 176.600 -0.009 0.000 1.023 298 K CA -0.065 56.221 56.287 -0.001 0.000 1.149 298 K CB 0.700 33.201 32.500 0.001 0.000 0.859 298 K HN -0.123 nan 8.250 nan 0.000 0.514 299 S N 0.886 116.581 115.700 -0.009 0.000 2.588 299 S HA 0.273 4.742 4.470 -0.001 0.000 0.245 299 S C -0.173 174.420 174.600 -0.011 0.000 1.021 299 S CA -0.362 57.818 58.200 -0.034 0.000 1.006 299 S CB 0.208 63.375 63.200 -0.055 0.000 0.830 299 S HN 0.133 nan 8.310 nan 0.000 0.468 300 L N 2.690 123.929 121.223 0.026 0.000 2.325 300 L HA 0.737 5.076 4.340 -0.001 0.000 0.278 300 L C 0.043 176.965 176.870 0.087 0.000 1.023 300 L CA -0.766 54.123 54.840 0.083 0.000 0.811 300 L CB 1.455 43.568 42.059 0.091 0.000 1.249 300 L HN 0.242 nan 8.230 nan 0.000 0.431 301 R N 1.916 122.517 120.500 0.169 0.000 2.663 301 R HA 0.537 4.877 4.340 -0.001 0.000 0.267 301 R C -3.087 173.372 176.300 0.265 0.000 1.038 301 R CA -1.753 54.459 56.100 0.188 0.000 0.886 301 R CB 1.084 31.478 30.300 0.156 0.000 1.249 301 R HN 0.140 nan 8.270 nan 0.000 0.463 302 P HA -0.038 nan 4.420 nan 0.000 0.261 302 P C -0.527 176.807 177.300 0.058 0.000 1.173 302 P CA 0.420 63.580 63.100 0.099 0.000 0.760 302 P CB 0.524 32.261 31.700 0.062 0.000 0.783 303 A N 6.123 128.902 122.820 -0.068 0.000 2.488 303 A HA 0.379 4.699 4.320 -0.001 0.000 0.249 303 A C -1.610 175.778 177.584 -0.325 0.000 1.083 303 A CA -0.809 51.023 52.037 -0.341 0.000 0.768 303 A CB -0.932 17.894 19.000 -0.290 0.000 1.017 303 A HN 0.425 nan 8.150 nan 0.000 0.496 304 P HA 0.250 nan 4.420 nan 0.000 0.277 304 P C -1.920 175.216 177.300 -0.273 0.000 1.271 304 P CA -1.226 61.696 63.100 -0.297 0.000 0.795 304 P CB 0.024 31.547 31.700 -0.295 0.000 1.101 305 P HA -0.073 nan 4.420 nan 0.000 0.215 305 P C 0.338 177.542 177.300 -0.160 0.000 1.157 305 P CA 1.337 64.355 63.100 -0.138 0.000 0.868 305 P CB -0.041 31.606 31.700 -0.088 0.000 0.788 306 S N 0.976 116.576 115.700 -0.167 0.000 2.080 306 S HA 0.296 4.766 4.470 -0.001 0.000 0.162 306 S C -2.442 172.036 174.600 -0.205 0.000 1.618 306 S CA -0.944 57.166 58.200 -0.149 0.000 1.200 306 S CB 0.561 63.711 63.200 -0.084 0.000 1.135 306 S HN 0.171 nan 8.310 nan 0.000 0.455 307 P HA 0.263 nan 4.420 nan 0.000 0.271 307 P C -0.796 176.402 177.300 -0.170 0.000 1.216 307 P CA -0.368 62.401 63.100 -0.552 0.000 0.771 307 P CB 0.689 31.839 31.700 -0.916 0.000 0.864 308 K N 3.183 123.614 120.400 0.052 0.000 2.292 308 K HA 0.330 4.649 4.320 -0.001 0.000 0.257 308 K C 1.496 178.243 176.600 0.246 0.000 0.940 308 K CA -0.942 55.431 56.287 0.143 0.000 0.811 308 K CB 1.932 34.508 32.500 0.128 0.000 1.120 308 K HN 0.366 nan 8.250 nan 0.000 0.428 309 I N 1.173 121.852 120.570 0.181 0.000 2.194 309 I HA -0.343 3.827 4.170 -0.001 0.000 0.246 309 I C 1.783 177.960 176.117 0.101 0.000 1.093 309 I CA 1.668 63.060 61.300 0.154 0.000 1.355 309 I CB -0.135 37.968 38.000 0.173 0.000 1.046 309 I HN 0.655 nan 8.210 nan 0.000 0.413 310 D N 1.135 121.605 120.400 0.117 0.000 2.348 310 D HA -0.175 4.464 4.640 -0.001 0.000 0.216 310 D C 1.798 178.133 176.300 0.059 0.000 0.970 310 D CA 0.881 54.925 54.000 0.074 0.000 0.889 310 D CB -0.310 40.546 40.800 0.093 0.000 0.912 310 D HN 0.344 nan 8.370 nan 0.000 0.524 311 R N -0.772 119.789 120.500 0.102 0.000 2.359 311 R HA 0.335 4.674 4.340 -0.001 0.000 0.231 311 R C 1.073 177.329 176.300 -0.074 0.000 0.913 311 R CA 0.458 56.603 56.100 0.075 0.000 1.075 311 R CB 0.604 31.021 30.300 0.195 0.000 1.087 311 R HN 0.315 nan 8.270 nan 0.000 0.515 312 G N 0.083 108.824 108.800 -0.097 0.000 2.184 312 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.206 312 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.206 312 G C -0.530 174.170 174.900 -0.334 0.000 0.995 312 G CA -0.712 44.234 45.100 -0.256 0.000 0.651 312 G HN 0.258 nan 8.290 nan 0.000 0.511 313 W N 1.096 122.356 121.300 -0.066 0.000 2.481 313 W HA 0.541 5.200 4.660 -0.002 0.000 0.320 313 W C 1.316 177.776 176.519 -0.097 0.000 1.209 313 W CA -0.494 56.806 57.345 -0.076 0.000 1.400 313 W CB 1.064 30.491 29.460 -0.055 0.000 1.361 313 W HN -0.029 nan 8.180 nan 0.000 0.456 314 V N 3.115 123.053 119.914 0.039 0.000 2.346 314 V HA -0.141 3.978 4.120 -0.001 0.000 0.244 314 V C 1.031 177.095 176.094 -0.049 0.000 1.037 314 V CA 1.319 63.592 62.300 -0.045 0.000 1.029 314 V CB -0.740 31.008 31.823 -0.125 0.000 0.663 314 V HN 0.756 nan 8.190 nan 0.000 0.454 315 C N -1.843 117.399 119.300 -0.097 0.000 3.295 315 C HA 0.680 5.140 4.460 -0.001 0.000 0.341 315 C C -1.190 173.636 174.990 -0.275 0.000 1.418 315 C CA -1.442 57.443 59.018 -0.222 0.000 1.240 315 C CB 0.857 28.368 27.740 -0.382 0.000 1.562 315 C HN 0.207 nan 8.230 nan 0.000 0.457 316 L N 1.094 122.121 121.223 -0.327 0.000 2.349 316 L HA 0.565 4.904 4.340 -0.001 0.000 0.278 316 L C -1.087 175.587 176.870 -0.325 0.000 0.996 316 L CA -0.234 54.457 54.840 -0.249 0.000 0.825 316 L CB 1.330 43.291 42.059 -0.162 0.000 1.243 316 L HN 0.652 nan 8.230 nan 0.000 0.412 317 F N 2.555 122.488 119.950 -0.028 0.000 2.371 317 F HA 0.312 4.838 4.527 -0.002 0.000 0.363 317 F C 0.563 176.318 175.800 -0.075 0.000 1.122 317 F CA -0.484 57.489 58.000 -0.046 0.000 1.129 317 F CB 1.174 40.168 39.000 -0.010 0.000 1.173 317 F HN 0.373 nan 8.300 nan 0.000 0.489 318 K N 5.561 125.967 120.400 0.010 0.000 2.253 318 K HA 0.486 4.805 4.320 -0.001 0.000 0.277 318 K C -0.595 176.023 176.600 0.030 0.000 1.053 318 K CA -0.305 55.950 56.287 -0.053 0.000 0.892 318 K CB 0.685 33.033 32.500 -0.253 0.000 1.102 318 K HN 0.654 nan 8.250 nan 0.000 0.469 319 M N 2.531 122.162 119.600 0.051 0.000 2.527 319 M HA 0.176 4.656 4.480 -0.001 0.000 0.283 319 M C 1.256 177.591 176.300 0.059 0.000 1.188 319 M CA -0.404 54.932 55.300 0.059 0.000 0.941 319 M CB 1.134 33.759 32.600 0.042 0.000 1.498 319 M HN 0.586 nan 8.290 nan 0.000 0.510 320 Q N 0.822 120.653 119.800 0.052 0.000 2.124 320 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 320 Q C 1.089 177.112 176.000 0.037 0.000 0.977 320 Q CA 1.601 57.433 55.803 0.048 0.000 0.850 320 Q CB -0.251 28.509 28.738 0.037 0.000 0.901 320 Q HN 0.723 nan 8.270 nan 0.000 0.429 321 D N -0.939 119.479 120.400 0.029 0.000 2.392 321 D HA -0.055 4.584 4.640 -0.001 0.000 0.228 321 D C 1.164 177.477 176.300 0.022 0.000 1.003 321 D CA 1.075 55.089 54.000 0.022 0.000 0.917 321 D CB -0.033 40.778 40.800 0.017 0.000 0.890 321 D HN 0.381 nan 8.370 nan 0.000 0.532 322 G N -0.010 108.807 108.800 0.028 0.000 2.213 322 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.236 322 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.236 322 G C 0.287 175.196 174.900 0.015 0.000 0.991 322 G CA 0.137 45.252 45.100 0.025 0.000 0.629 322 G HN 0.479 nan 8.290 nan 0.000 0.517 323 K N 1.276 121.686 120.400 0.017 0.000 2.168 323 K HA 0.544 4.863 4.320 -0.001 0.000 0.258 323 K C 0.480 177.090 176.600 0.017 0.000 1.010 323 K CA 0.608 56.903 56.287 0.014 0.000 0.929 323 K CB 0.771 33.282 32.500 0.018 0.000 0.998 323 K HN 0.373 nan 8.250 nan 0.000 0.479 324 T N -0.698 113.864 114.554 0.012 0.000 2.861 324 T HA 0.533 4.883 4.350 -0.001 0.000 0.287 324 T C -0.544 174.187 174.700 0.052 0.000 1.003 324 T CA -0.960 61.151 62.100 0.019 0.000 0.977 324 T CB 0.632 69.483 68.868 -0.030 0.000 0.996 324 T HN 0.298 nan 8.240 nan 0.000 0.448 325 L N 2.668 123.960 121.223 0.115 0.000 2.333 325 L HA 0.690 5.030 4.340 -0.001 0.000 0.280 325 L C 0.847 177.851 176.870 0.223 0.000 1.004 325 L CA -0.964 53.977 54.840 0.169 0.000 0.820 325 L CB 1.785 43.957 42.059 0.188 0.000 1.247 325 L HN 1.029 nan 8.230 nan 0.000 0.416 326 G N 2.788 111.742 108.800 0.257 0.000 2.395 326 G HA2 0.474 4.433 3.960 -0.001 0.000 0.283 326 G HA3 0.474 4.433 3.960 -0.001 0.000 0.283 326 G C -1.083 174.039 174.900 0.370 0.000 1.178 326 G CA -0.458 44.855 45.100 0.355 0.000 0.837 326 G HN 0.385 nan 8.290 nan 0.000 0.518 327 L N 1.218 122.579 121.223 0.231 0.000 2.276 327 L HA 0.722 5.062 4.340 -0.001 0.000 0.286 327 L C -0.122 176.727 176.870 -0.035 0.000 1.061 327 L CA -0.742 54.171 54.840 0.122 0.000 0.807 327 L CB 1.294 43.410 42.059 0.095 0.000 1.177 327 L HN 0.422 nan 8.230 nan 0.000 0.429 328 K N 5.679 125.956 120.400 -0.205 0.000 2.443 328 K HA 0.668 4.988 4.320 -0.001 0.000 0.252 328 K C -1.045 175.325 176.600 -0.383 0.000 0.933 328 K CA -0.542 55.447 56.287 -0.497 0.000 0.792 328 K CB 1.069 33.037 32.500 -0.887 0.000 1.185 328 K HN 0.622 nan 8.250 nan 0.000 0.425 329 I N 0.000 120.332 120.570 -0.396 0.000 2.984 329 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 329 I CA 0.000 61.112 61.300 -0.313 0.000 1.566 329 I CB 0.000 37.750 38.000 -0.416 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494