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 2kri_1_A DATA FIRST_RESID 245 DATA SEQUENCE cKLPVKKATV VYQGERVKIQ EKFKNGMLHG DKVSFFcKNK EKKcSYTEDA DATA SEQUENCE QcIDGTIEVP KcFKEHSSLA FWKTDASDVK Pc 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 245 c HA 0.000 nan 4.570 nan 0.000 0.325 245 c C 0.000 174.081 174.090 -0.015 0.000 1.270 245 c CA 0.000 56.321 56.329 -0.013 0.000 1.963 245 c CB 0.000 42.483 42.510 -0.046 0.000 2.134 246 K N 4.224 124.618 120.400 -0.009 0.000 2.118 246 K HA 0.271 nan 4.320 nan 0.000 0.240 246 K C -0.719 175.878 176.600 -0.005 0.000 1.035 246 K CA -0.238 56.050 56.287 0.001 0.000 0.899 246 K CB 0.960 33.464 32.500 0.006 0.000 1.085 246 K HN 0.470 8.715 8.250 -0.008 0.000 0.498 247 L N 3.124 124.355 121.223 0.015 0.000 2.385 247 L HA 0.062 nan 4.340 nan 0.000 0.281 247 L C -1.121 175.766 176.870 0.029 0.000 1.106 247 L CA -1.186 53.671 54.840 0.028 0.000 0.856 247 L CB 0.086 42.177 42.059 0.053 0.000 1.186 247 L HN 0.383 8.626 8.230 0.023 0.000 0.453 248 P HA -0.064 nan 4.420 nan 0.000 0.221 248 P C -0.708 176.606 177.300 0.024 0.000 1.150 248 P CA 1.095 64.190 63.100 -0.007 0.000 0.800 248 P CB 0.240 31.896 31.700 -0.074 0.000 0.787 249 V N -7.826 112.135 119.914 0.078 0.000 2.994 249 V HA 0.438 nan 4.120 nan 0.000 0.318 249 V C -0.187 175.992 176.094 0.143 0.000 1.085 249 V CA -2.073 60.315 62.300 0.147 0.000 0.998 249 V CB 3.552 35.513 31.823 0.230 0.000 1.063 249 V HN -0.622 7.597 8.190 0.099 0.031 0.447 250 K N 1.371 121.869 120.400 0.164 0.000 2.044 250 K HA -0.068 nan 4.320 nan 0.000 0.204 250 K C -0.506 176.173 176.600 0.132 0.000 1.045 250 K CA 1.057 57.419 56.287 0.126 0.000 0.951 250 K CB 1.185 33.754 32.500 0.114 0.000 0.738 250 K HN 0.642 9.498 8.250 0.204 -0.483 0.443 251 K N -1.241 119.269 120.400 0.184 0.000 2.616 251 K HA 0.144 nan 4.320 nan 0.000 0.255 251 K C -2.707 174.048 176.600 0.259 0.000 0.995 251 K CA 0.087 56.475 56.287 0.168 0.000 0.860 251 K CB 2.225 34.790 32.500 0.108 0.000 1.264 251 K HN -0.533 7.860 8.250 0.239 0.000 0.451 252 A N 4.595 127.551 122.820 0.228 0.000 2.586 252 A HA 0.453 nan 4.320 nan 0.000 0.291 252 A C -2.485 175.188 177.584 0.148 0.000 1.062 252 A CA -0.078 52.128 52.037 0.281 0.000 0.666 252 A CB 3.557 22.806 19.000 0.415 0.000 1.281 252 A HN 0.443 9.011 8.150 0.161 -0.321 0.421 253 T N 1.796 116.452 114.554 0.170 0.000 2.845 253 T HA 0.668 nan 4.350 nan 0.000 0.288 253 T C -1.080 173.695 174.700 0.125 0.000 0.980 253 T CA -0.059 62.117 62.100 0.127 0.000 1.071 253 T CB 0.252 69.186 68.868 0.110 0.000 0.941 253 T HN -0.016 8.374 8.240 0.250 0.000 0.487 254 V N -0.724 119.191 119.914 0.002 0.000 3.074 254 V HA 0.974 nan 4.120 nan 0.000 0.314 254 V C -1.705 174.374 176.094 -0.025 0.000 1.117 254 V CA -2.780 59.402 62.300 -0.197 0.000 1.014 254 V CB 3.432 34.923 31.823 -0.553 0.000 1.057 254 V HN 0.829 8.918 8.190 0.029 0.119 0.438 255 V N 0.825 120.665 119.914 -0.124 0.000 2.318 255 V HA 0.519 nan 4.120 nan 0.000 0.271 255 V C -1.619 174.518 176.094 0.072 0.000 1.030 255 V CA -1.315 60.967 62.300 -0.030 0.000 0.844 255 V CB -0.653 31.083 31.823 -0.145 0.000 1.015 255 V HN 0.667 8.580 8.190 -0.279 0.110 0.460 256 Y N 7.976 128.274 120.300 -0.003 0.000 2.388 256 Y HA 0.339 nan 4.550 nan 0.000 0.328 256 Y C -1.145 174.769 175.900 0.024 0.000 0.963 256 Y CA -2.009 56.121 58.100 0.049 0.000 1.240 256 Y CB 1.421 39.970 38.460 0.149 0.000 1.118 256 Y HN 0.465 8.861 8.280 0.193 0.000 0.484 257 Q N 7.441 127.053 119.800 -0.313 0.000 2.481 257 Q HA -0.461 nan 4.340 nan 0.000 0.258 257 Q C -0.401 175.508 176.000 -0.151 0.000 0.961 257 Q CA 0.828 56.439 55.803 -0.320 0.000 1.121 257 Q CB -1.662 26.761 28.738 -0.526 0.000 1.503 257 Q HN 1.149 9.312 8.270 -0.179 0.000 0.544 258 G N -5.839 102.915 108.800 -0.077 0.000 2.254 258 G HA2 -0.424 nan 3.960 nan 0.000 0.225 258 G HA3 -0.424 nan 3.960 nan 0.000 0.225 258 G C -0.499 174.404 174.900 0.006 0.000 1.003 258 G CA -0.260 44.821 45.100 -0.031 0.000 0.622 258 G HN 0.164 8.376 8.290 -0.063 0.041 0.507 259 E N 1.400 121.605 120.200 0.009 0.000 2.373 259 E HA -0.099 nan 4.350 nan 0.000 0.267 259 E C -0.771 175.882 176.600 0.088 0.000 1.032 259 E CA 0.105 56.533 56.400 0.047 0.000 0.889 259 E CB 0.759 30.490 29.700 0.052 0.000 0.984 259 E HN -0.370 7.796 8.360 -0.025 0.178 0.425 260 R N 3.898 124.456 120.500 0.097 0.000 2.937 260 R HA 0.287 nan 4.340 nan 0.000 0.264 260 R C -0.976 175.385 176.300 0.101 0.000 1.334 260 R CA -0.213 55.973 56.100 0.143 0.000 1.516 260 R CB -0.591 29.806 30.300 0.161 0.000 1.187 260 R HN 0.247 8.562 8.270 0.074 0.000 0.609 261 V N -2.347 117.620 119.914 0.090 0.000 3.046 261 V HA 0.694 nan 4.120 nan 0.000 0.316 261 V C -1.495 174.629 176.094 0.050 0.000 1.104 261 V CA -3.327 59.005 62.300 0.054 0.000 1.006 261 V CB 4.082 35.922 31.823 0.027 0.000 1.058 261 V HN -0.160 8.092 8.190 0.105 0.000 0.440 262 K N 0.616 121.037 120.400 0.034 0.000 2.298 262 K HA 0.250 nan 4.320 nan 0.000 0.280 262 K C 0.679 177.302 176.600 0.038 0.000 1.032 262 K CA 0.142 56.452 56.287 0.037 0.000 0.958 262 K CB 0.225 32.749 32.500 0.040 0.000 0.978 262 K HN -0.165 8.237 8.250 0.025 -0.137 0.472 263 I N 4.747 125.344 120.570 0.045 0.000 2.454 263 I HA -0.514 nan 4.170 nan 0.000 0.254 263 I C 0.933 177.136 176.117 0.143 0.000 1.156 263 I CA 3.028 64.412 61.300 0.140 0.000 1.433 263 I CB 0.252 38.269 38.000 0.028 0.000 1.082 263 I HN -0.130 8.084 8.210 0.006 0.000 0.432 264 Q N -1.660 118.189 119.800 0.082 0.000 2.436 264 Q HA -0.231 nan 4.340 nan 0.000 0.209 264 Q C 0.930 176.950 176.000 0.033 0.000 0.965 264 Q CA 2.740 58.582 55.803 0.064 0.000 0.910 264 Q CB -0.442 28.329 28.738 0.055 0.000 0.980 264 Q HN 0.484 8.762 8.270 0.070 0.034 0.491 265 E N -1.238 118.968 120.200 0.009 0.000 2.228 265 E HA -0.037 nan 4.350 nan 0.000 0.197 265 E C 1.821 178.362 176.600 -0.098 0.000 0.909 265 E CA 1.120 57.501 56.400 -0.031 0.000 0.911 265 E CB 0.730 30.414 29.700 -0.027 0.000 0.887 265 E HN -0.206 7.977 8.360 0.020 0.189 0.481 266 K N 0.878 121.178 120.400 -0.166 0.000 2.155 266 K HA -0.142 nan 4.320 nan 0.000 0.203 266 K C 1.050 177.207 176.600 -0.739 0.000 1.052 266 K CA 1.770 57.782 56.287 -0.458 0.000 0.948 266 K CB 0.441 32.594 32.500 -0.577 0.000 0.728 266 K HN -0.148 8.047 8.250 -0.091 0.000 0.448 267 F N -2.702 117.175 119.950 -0.122 0.000 2.818 267 F HA 0.296 nan 4.527 nan 0.000 0.369 267 F C -0.229 175.533 175.800 -0.064 0.000 1.327 267 F CA -1.659 56.270 58.000 -0.117 0.000 1.211 267 F CB 0.433 39.341 39.000 -0.154 0.000 1.036 267 F HN -0.332 7.841 8.300 -0.003 0.125 0.510 268 K N 1.694 122.120 120.400 0.043 0.000 2.360 268 K HA -0.242 nan 4.320 nan 0.000 0.201 268 K C 0.410 177.033 176.600 0.039 0.000 1.046 268 K CA 2.607 58.916 56.287 0.037 0.000 0.945 268 K CB -0.692 31.811 32.500 0.006 0.000 0.750 268 K HN -0.463 7.710 8.250 -0.030 0.058 0.464 269 N N -1.997 116.728 118.700 0.042 0.000 2.236 269 N HA 0.071 nan 4.740 nan 0.000 0.196 269 N C -0.848 174.700 175.510 0.062 0.000 1.114 269 N CA -0.601 52.473 53.050 0.039 0.000 0.859 269 N CB 0.086 38.587 38.487 0.023 0.000 0.982 269 N HN -0.488 7.858 8.380 0.039 0.057 0.493 270 G N -1.269 107.589 108.800 0.098 0.000 2.570 270 G HA2 -0.329 nan 3.960 nan 0.000 0.686 270 G HA3 -0.329 nan 3.960 nan 0.000 0.686 270 G C -2.033 172.955 174.900 0.147 0.000 1.257 270 G CA -0.437 44.717 45.100 0.090 0.000 0.846 270 G HN -0.427 7.727 8.290 0.119 0.207 0.627 271 M N 0.668 120.287 119.600 0.031 0.000 2.277 271 M HA 0.155 nan 4.480 nan 0.000 0.350 271 M C -0.188 176.124 176.300 0.021 0.000 1.180 271 M CA 0.438 55.704 55.300 -0.057 0.000 1.103 271 M CB 1.699 34.062 32.600 -0.396 0.000 1.577 271 M HN 0.413 8.583 8.290 -0.017 0.110 0.459 272 L N 0.853 122.124 121.223 0.081 0.000 2.456 272 L HA 0.101 nan 4.340 nan 0.000 0.257 272 L C -0.226 176.698 176.870 0.089 0.000 1.162 272 L CA -0.990 53.912 54.840 0.103 0.000 0.808 272 L CB 1.002 43.143 42.059 0.137 0.000 1.136 272 L HN 0.232 8.875 8.230 0.137 -0.331 0.466 273 H N 1.701 120.787 119.070 0.026 0.000 3.191 273 H HA -0.278 nan 4.556 nan 0.000 0.261 273 H C 0.563 175.909 175.328 0.030 0.000 1.013 273 H CA 2.011 58.070 56.048 0.018 0.000 1.457 273 H CB -0.579 29.192 29.762 0.016 0.000 1.535 273 H HN 0.197 8.607 8.280 0.216 0.000 0.518 274 G N 8.399 117.011 108.800 -0.313 0.000 2.201 274 G HA2 -0.408 nan 3.960 nan 0.000 0.212 274 G HA3 -0.408 nan 3.960 nan 0.000 0.212 274 G C -0.795 174.069 174.900 -0.059 0.000 0.994 274 G CA -0.447 44.502 45.100 -0.251 0.000 0.644 274 G HN 0.577 8.725 8.290 -0.237 0.000 0.508 275 D N 3.062 123.459 120.400 -0.005 0.000 2.434 275 D HA -0.095 nan 4.640 nan 0.000 0.252 275 D C -0.796 175.533 176.300 0.048 0.000 1.185 275 D CA 1.510 55.568 54.000 0.096 0.000 0.886 275 D CB 0.472 41.284 40.800 0.021 0.000 1.148 275 D HN -0.204 8.090 8.370 -0.029 0.058 0.483 276 K N 2.619 123.116 120.400 0.163 0.000 2.183 276 K HA 0.562 nan 4.320 nan 0.000 0.274 276 K C -1.473 175.227 176.600 0.167 0.000 1.009 276 K CA -0.320 56.027 56.287 0.100 0.000 0.888 276 K CB 1.542 34.080 32.500 0.063 0.000 1.078 276 K HN 0.037 8.448 8.250 0.270 0.000 0.459 277 V N 5.699 125.645 119.914 0.054 0.000 2.612 277 V HA 0.344 nan 4.120 nan 0.000 0.301 277 V C -1.263 174.813 176.094 -0.030 0.000 1.059 277 V CA -0.915 61.385 62.300 0.000 0.000 0.886 277 V CB 3.594 35.305 31.823 -0.186 0.000 1.007 277 V HN 0.870 8.965 8.190 0.029 0.112 0.426 278 S N 6.264 121.908 115.700 -0.093 0.000 2.480 278 S HA 0.626 nan 4.470 nan 0.000 0.286 278 S C -1.116 173.335 174.600 -0.249 0.000 1.180 278 S CA -1.500 56.643 58.200 -0.095 0.000 1.075 278 S CB 0.717 63.835 63.200 -0.137 0.000 0.996 278 S HN 0.354 8.611 8.310 -0.087 0.000 0.487 279 F N 3.139 122.949 119.950 -0.233 0.000 2.440 279 F HA 0.482 nan 4.527 nan 0.000 0.328 279 F C -0.703 174.954 175.800 -0.238 0.000 1.070 279 F CA -0.769 57.078 58.000 -0.255 0.000 1.011 279 F CB 2.411 41.197 39.000 -0.356 0.000 1.226 279 F HN 0.788 9.228 8.300 0.233 0.000 0.491 280 F N 1.567 121.608 119.950 0.151 0.000 2.410 280 F HA 0.305 nan 4.527 nan 0.000 0.348 280 F C -0.143 175.741 175.800 0.140 0.000 1.106 280 F CA 1.095 59.165 58.000 0.118 0.000 1.163 280 F CB 0.835 39.909 39.000 0.123 0.000 1.129 280 F HN -0.014 8.513 8.300 0.378 0.000 0.516 281 c N 5.258 123.855 118.600 -0.005 0.000 2.507 281 c HA 0.483 nan 4.570 nan 0.000 0.319 281 c C -1.652 172.187 174.090 -0.419 0.000 1.208 281 c CA -1.926 54.211 56.329 -0.319 0.000 1.619 281 c CB 2.882 44.883 42.510 -0.849 0.000 2.230 281 c HN 1.234 9.296 8.230 -0.098 0.110 0.492 282 K N 2.518 122.805 120.400 -0.187 0.000 2.213 282 K HA 0.354 nan 4.320 nan 0.000 0.270 282 K C -1.211 175.448 176.600 0.098 0.000 1.002 282 K CA -1.370 54.899 56.287 -0.030 0.000 0.868 282 K CB 0.390 32.901 32.500 0.018 0.000 1.093 282 K HN 0.059 8.229 8.250 -0.133 0.000 0.454 283 N N 4.431 123.283 118.700 0.254 0.000 2.401 283 N HA -0.042 nan 4.740 nan 0.000 0.255 283 N C 0.344 175.937 175.510 0.140 0.000 1.110 283 N CA -0.402 52.840 53.050 0.319 0.000 0.949 283 N CB 1.119 39.795 38.487 0.314 0.000 1.110 283 N HN 0.780 9.182 8.380 0.226 0.113 0.490 284 K N 4.307 124.769 120.400 0.102 0.000 2.432 284 K HA -0.045 nan 4.320 nan 0.000 0.196 284 K C 0.746 177.365 176.600 0.032 0.000 1.038 284 K CA 2.113 58.428 56.287 0.047 0.000 0.986 284 K CB -0.322 32.195 32.500 0.028 0.000 0.782 284 K HN 0.397 8.722 8.250 0.126 0.000 0.485 285 E N -0.306 119.919 120.200 0.040 0.000 2.127 285 E HA 0.025 nan 4.350 nan 0.000 0.191 285 E C 0.943 177.555 176.600 0.021 0.000 0.964 285 E CA 1.777 58.189 56.400 0.021 0.000 0.832 285 E CB 0.475 30.183 29.700 0.013 0.000 0.790 285 E HN -0.065 8.553 8.360 0.061 -0.222 0.465 286 K N -3.481 116.939 120.400 0.034 0.000 2.367 286 K HA 0.142 nan 4.320 nan 0.000 0.194 286 K C -0.595 176.027 176.600 0.038 0.000 1.027 286 K CA -0.173 56.133 56.287 0.032 0.000 1.075 286 K CB 0.867 33.387 32.500 0.033 0.000 0.845 286 K HN -0.378 8.252 8.250 0.049 -0.350 0.529 287 K N -3.956 116.471 120.400 0.045 0.000 3.117 287 K HA -0.415 nan 4.320 nan 0.000 0.269 287 K C -1.650 174.980 176.600 0.050 0.000 1.098 287 K CA 0.540 56.848 56.287 0.035 0.000 0.785 287 K CB -2.287 30.219 32.500 0.011 0.000 1.242 287 K HN -0.252 7.981 8.250 0.052 0.048 0.491 288 c N -8.275 110.380 118.600 0.091 0.000 3.161 288 c HA 0.805 nan 4.570 nan 0.000 0.330 288 c C -1.192 173.000 174.090 0.171 0.000 1.396 288 c CA -3.668 52.729 56.329 0.113 0.000 1.536 288 c CB 3.925 46.505 42.510 0.116 0.000 1.978 288 c HN -0.633 7.665 8.230 0.114 0.000 0.454 289 S N -0.895 114.917 115.700 0.187 0.000 2.503 289 S HA 1.015 nan 4.470 nan 0.000 0.301 289 S C -1.350 173.441 174.600 0.318 0.000 1.087 289 S CA -1.133 57.193 58.200 0.210 0.000 1.042 289 S CB 1.692 65.008 63.200 0.193 0.000 1.043 289 S HN 0.683 8.988 8.310 0.162 0.103 0.489 290 Y N -1.489 118.924 120.300 0.188 0.000 2.698 290 Y HA 0.533 nan 4.550 nan 0.000 0.332 290 Y C -2.272 173.676 175.900 0.081 0.000 1.119 290 Y CA -2.480 55.692 58.100 0.120 0.000 1.109 290 Y CB 1.576 40.081 38.460 0.075 0.000 1.308 290 Y HN 0.895 8.940 8.280 -0.207 0.110 0.499 291 T N -3.748 110.882 114.554 0.126 0.000 2.824 291 T HA 0.431 nan 4.350 nan 0.000 0.282 291 T C -1.522 173.210 174.700 0.054 0.000 0.993 291 T CA -1.322 60.735 62.100 -0.072 0.000 0.967 291 T CB 1.310 70.021 68.868 -0.262 0.000 0.960 291 T HN -0.074 8.309 8.240 0.239 0.000 0.441 292 E N 4.246 124.471 120.200 0.042 0.000 2.151 292 E HA 0.252 nan 4.350 nan 0.000 0.275 292 E C -1.383 175.255 176.600 0.063 0.000 0.936 292 E CA -1.488 54.961 56.400 0.082 0.000 0.777 292 E CB 2.801 32.559 29.700 0.097 0.000 1.108 292 E HN 0.457 8.819 8.360 0.004 0.000 0.401 293 D N 5.031 125.458 120.400 0.046 0.000 2.313 293 D HA 0.275 nan 4.640 nan 0.000 0.247 293 D C -1.234 175.098 176.300 0.053 0.000 1.094 293 D CA -0.118 53.907 54.000 0.042 0.000 0.925 293 D CB 1.583 42.394 40.800 0.018 0.000 1.188 293 D HN 0.181 8.578 8.370 0.044 0.000 0.430 294 A N 1.619 124.479 122.820 0.067 0.000 2.606 294 A HA 0.356 nan 4.320 nan 0.000 0.293 294 A C -2.710 174.887 177.584 0.022 0.000 1.082 294 A CA -0.578 51.488 52.037 0.048 0.000 0.685 294 A CB 3.525 22.582 19.000 0.094 0.000 1.284 294 A HN -0.151 8.039 8.150 0.065 0.000 0.408 295 Q N -1.095 118.697 119.800 -0.013 0.000 2.340 295 Q HA 0.461 nan 4.340 nan 0.000 0.276 295 Q C -1.571 174.392 176.000 -0.062 0.000 1.048 295 Q CA -1.117 54.662 55.803 -0.039 0.000 0.832 295 Q CB 4.714 33.429 28.738 -0.039 0.000 1.373 295 Q HN 0.091 8.349 8.270 -0.019 0.000 0.409 296 c N 6.809 125.355 118.600 -0.089 0.000 2.520 296 c HA 0.207 nan 4.570 nan 0.000 0.369 296 c C -0.595 173.450 174.090 -0.075 0.000 1.244 296 c CA -1.223 55.057 56.329 -0.081 0.000 1.677 296 c CB -0.912 41.539 42.510 -0.100 0.000 2.324 296 c HN 0.360 8.529 8.230 -0.101 0.000 0.557 297 I N 9.505 130.053 120.570 -0.036 0.000 2.318 297 I HA 0.148 nan 4.170 nan 0.000 0.285 297 I C -0.794 175.375 176.117 0.087 0.000 1.127 297 I CA -2.292 59.004 61.300 -0.007 0.000 1.243 297 I CB -2.228 35.767 38.000 -0.007 0.000 1.498 297 I HN 0.945 9.138 8.210 -0.030 0.000 0.535 298 D N 5.495 126.020 120.400 0.210 0.000 2.927 298 D HA -0.379 nan 4.640 nan 0.000 0.236 298 D C 0.573 176.920 176.300 0.079 0.000 1.163 298 D CA 1.210 55.333 54.000 0.204 0.000 0.801 298 D CB -0.318 40.589 40.800 0.177 0.000 0.975 298 D HN 0.263 8.765 8.370 0.220 0.000 0.413 299 G N -0.916 107.916 108.800 0.054 0.000 2.527 299 G HA2 -0.387 nan 3.960 nan 0.000 0.218 299 G HA3 -0.387 nan 3.960 nan 0.000 0.218 299 G C -0.806 174.097 174.900 0.006 0.000 1.177 299 G CA 0.120 45.234 45.100 0.022 0.000 0.695 299 G HN -0.159 8.169 8.290 0.062 0.000 0.517 300 T N 3.935 118.493 114.554 0.007 0.000 2.882 300 T HA 0.204 nan 4.350 nan 0.000 0.287 300 T C -1.990 172.698 174.700 -0.021 0.000 0.992 300 T CA 0.484 62.579 62.100 -0.008 0.000 1.076 300 T CB 1.184 70.050 68.868 -0.004 0.000 0.961 300 T HN -0.522 7.652 8.240 0.020 0.078 0.490 301 I N 2.491 123.039 120.570 -0.036 0.000 2.656 301 I HA 0.364 nan 4.170 nan 0.000 0.292 301 I C -1.773 174.304 176.117 -0.065 0.000 1.144 301 I CA -1.232 60.038 61.300 -0.051 0.000 1.038 301 I CB 2.631 40.593 38.000 -0.063 0.000 1.244 301 I HN 0.224 8.413 8.210 -0.036 0.000 0.420 302 E N 8.639 128.799 120.200 -0.066 0.000 2.152 302 E HA 0.124 nan 4.350 nan 0.000 0.285 302 E C -0.974 175.540 176.600 -0.142 0.000 1.043 302 E CA -0.950 55.402 56.400 -0.079 0.000 0.839 302 E CB -0.095 29.573 29.700 -0.053 0.000 1.069 302 E HN 0.353 8.681 8.360 -0.054 0.000 0.399 303 V N 6.162 125.972 119.914 -0.174 0.000 2.614 303 V HA 0.242 nan 4.120 nan 0.000 0.291 303 V C -1.694 174.269 176.094 -0.218 0.000 1.049 303 V CA -3.552 58.570 62.300 -0.297 0.000 1.038 303 V CB 0.883 32.567 31.823 -0.231 0.000 0.980 303 V HN 0.201 8.316 8.190 -0.126 0.000 0.481 304 P HA 0.074 nan 4.420 nan 0.000 0.266 304 P C -0.819 176.475 177.300 -0.010 0.000 1.195 304 P CA -0.068 62.971 63.100 -0.101 0.000 0.768 304 P CB 0.377 32.029 31.700 -0.081 0.000 0.838 305 K N 2.364 122.778 120.400 0.024 0.000 2.393 305 K HA 0.121 nan 4.320 nan 0.000 0.193 305 K C 0.471 177.105 176.600 0.057 0.000 1.026 305 K CA 1.583 57.890 56.287 0.033 0.000 1.064 305 K CB 0.164 32.682 32.500 0.030 0.000 0.833 305 K HN 0.760 9.435 8.250 0.032 -0.406 0.521 306 c N -3.303 115.350 118.600 0.088 0.000 3.038 306 c HA 0.304 nan 4.570 nan 0.000 0.279 306 c C -0.941 173.175 174.090 0.043 0.000 1.276 306 c CA -2.835 53.544 56.329 0.083 0.000 1.697 306 c CB -0.451 42.153 42.510 0.156 0.000 2.032 306 c HN -0.125 8.099 8.230 0.093 0.062 0.636 307 F N 3.969 123.876 119.950 -0.072 0.000 2.404 307 F HA 0.082 nan 4.527 nan 0.000 0.358 307 F C -1.409 174.343 175.800 -0.081 0.000 1.120 307 F CA -0.879 57.083 58.000 -0.062 0.000 1.144 307 F CB 1.162 40.127 39.000 -0.058 0.000 1.133 307 F HN -0.903 7.438 8.300 0.170 0.062 0.495 308 K N 8.329 128.262 120.400 -0.778 0.000 2.316 308 K HA 0.216 nan 4.320 nan 0.000 0.267 308 K C -1.000 174.898 176.600 -1.171 0.000 1.025 308 K CA -1.570 54.259 56.287 -0.763 0.000 0.896 308 K CB 0.659 32.879 32.500 -0.468 0.000 1.124 308 K HN 0.057 7.941 8.250 -0.610 0.000 0.451 309 E N 4.286 123.922 120.200 -0.941 0.000 2.415 309 E HA -0.153 nan 4.350 nan 0.000 0.262 309 E C -0.440 175.894 176.600 -0.443 0.000 1.038 309 E CA 0.066 56.113 56.400 -0.588 0.000 0.921 309 E CB 0.801 30.420 29.700 -0.134 0.000 0.950 309 E HN 0.421 8.382 8.360 -0.665 0.000 0.438 310 H N 4.250 123.335 119.070 0.025 0.000 2.718 310 H HA 0.227 nan 4.556 nan 0.000 0.295 310 H C -0.718 174.755 175.328 0.241 0.000 1.051 310 H CA -1.125 55.005 56.048 0.138 0.000 1.260 310 H CB 0.967 30.839 29.762 0.183 0.000 1.403 310 H HN 0.436 8.783 8.280 0.113 0.000 0.488 311 S N 4.610 120.475 115.700 0.275 0.000 2.552 311 S HA -0.074 nan 4.470 nan 0.000 0.289 311 S C 0.771 175.524 174.600 0.255 0.000 1.304 311 S CA -0.539 57.788 58.200 0.211 0.000 1.063 311 S CB 0.745 64.032 63.200 0.145 0.000 0.848 311 S HN 0.418 8.857 8.310 0.216 0.000 0.499 312 S N 7.525 123.311 115.700 0.143 0.000 2.607 312 S HA -0.062 nan 4.470 nan 0.000 0.224 312 S C -0.084 174.558 174.600 0.069 0.000 0.969 312 S CA 1.537 59.775 58.200 0.063 0.000 0.927 312 S CB -0.004 63.180 63.200 -0.027 0.000 0.772 312 S HN 0.561 8.936 8.310 0.108 0.000 0.533 313 L N -0.389 120.884 121.223 0.084 0.000 2.627 313 L HA 0.056 nan 4.340 nan 0.000 0.232 313 L C -0.537 176.353 176.870 0.034 0.000 1.150 313 L CA 0.120 54.986 54.840 0.043 0.000 0.917 313 L CB -0.379 41.696 42.059 0.027 0.000 1.104 313 L HN -0.487 7.711 8.230 0.107 0.096 0.445 314 A N -1.676 121.212 122.820 0.113 0.000 1.703 314 A HA 0.113 nan 4.320 nan 0.000 0.152 314 A C -0.379 177.394 177.584 0.315 0.000 1.447 314 A CA 0.392 52.486 52.037 0.093 0.000 1.675 314 A CB 1.151 20.184 19.000 0.055 0.000 1.582 314 A HN -0.490 7.655 8.150 0.180 0.112 0.983 315 F N -2.018 118.063 119.950 0.218 0.000 3.100 315 F HA -0.334 nan 4.527 nan 0.000 0.283 315 F C -0.379 175.549 175.800 0.214 0.000 0.900 315 F CA 0.538 58.639 58.000 0.169 0.000 1.010 315 F CB -0.566 38.484 39.000 0.083 0.000 1.029 315 F HN -0.330 8.250 8.300 0.467 0.000 0.637 316 W N -2.168 119.107 121.300 -0.041 0.000 3.387 316 W HA 0.198 nan 4.660 nan 0.000 0.403 316 W C -1.804 174.621 176.519 -0.156 0.000 1.073 316 W CA -2.067 55.235 57.345 -0.073 0.000 1.866 316 W CB -1.587 27.862 29.460 -0.018 0.000 0.981 316 W HN 0.230 8.929 8.180 0.914 0.029 0.802 317 K N -2.618 117.577 120.400 -0.342 0.000 2.579 317 K HA 0.136 nan 4.320 nan 0.000 0.284 317 K C -1.598 174.625 176.600 -0.628 0.000 0.990 317 K CA -1.161 54.839 56.287 -0.478 0.000 0.880 317 K CB 1.374 33.584 32.500 -0.485 0.000 1.488 317 K HN -1.010 6.887 8.250 -0.400 0.114 0.425 318 T N 1.627 115.901 114.554 -0.466 0.000 2.888 318 T HA -0.020 nan 4.350 nan 0.000 0.301 318 T C -0.759 173.593 174.700 -0.581 0.000 1.001 318 T CA 0.558 62.398 62.100 -0.432 0.000 1.147 318 T CB 0.070 68.798 68.868 -0.234 0.000 0.931 318 T HN -0.026 8.001 8.240 -0.354 0.000 0.541 319 D N 2.384 122.450 120.400 -0.557 0.000 2.329 319 D HA -0.054 nan 4.640 nan 0.000 0.246 319 D C 0.827 177.120 176.300 -0.012 0.000 1.111 319 D CA -0.518 53.263 54.000 -0.365 0.000 0.941 319 D CB 1.954 42.700 40.800 -0.090 0.000 1.169 319 D HN -0.217 7.879 8.370 -0.457 0.000 0.441 320 A N 3.160 126.102 122.820 0.203 0.000 1.972 320 A HA -0.128 nan 4.320 nan 0.000 0.219 320 A C 1.058 178.674 177.584 0.054 0.000 1.169 320 A CA 2.937 55.071 52.037 0.162 0.000 0.635 320 A CB -0.094 19.058 19.000 0.253 0.000 0.810 320 A HN 0.497 8.877 8.150 0.383 0.000 0.446 321 S N -3.653 112.036 115.700 -0.018 0.000 2.603 321 S HA 0.011 nan 4.470 nan 0.000 0.220 321 S C 0.321 174.712 174.600 -0.348 0.000 0.967 321 S CA 2.468 60.412 58.200 -0.427 0.000 0.920 321 S CB 0.213 63.263 63.200 -0.251 0.000 0.773 321 S HN -0.529 8.097 8.310 0.122 -0.242 0.529 322 D N 0.264 120.565 120.400 -0.166 0.000 2.417 322 D HA 0.141 nan 4.640 nan 0.000 0.207 322 D C -0.162 176.074 176.300 -0.106 0.000 1.075 322 D CA 1.472 55.396 54.000 -0.126 0.000 0.851 322 D CB 1.630 42.373 40.800 -0.094 0.000 0.976 322 D HN -0.401 7.693 8.370 -0.105 0.214 0.505 323 V N 0.006 119.866 119.914 -0.090 0.000 2.775 323 V HA 0.046 nan 4.120 nan 0.000 0.299 323 V C -0.056 176.026 176.094 -0.020 0.000 1.062 323 V CA -0.551 61.724 62.300 -0.042 0.000 1.063 323 V CB 0.544 32.364 31.823 -0.005 0.000 0.994 323 V HN -0.722 7.411 8.190 -0.096 0.000 0.483 324 K N 3.367 123.770 120.400 0.004 0.000 2.412 324 K HA 0.277 nan 4.320 nan 0.000 0.281 324 K C -1.851 174.792 176.600 0.071 0.000 1.027 324 K CA -2.050 54.253 56.287 0.026 0.000 0.989 324 K CB -0.848 31.665 32.500 0.022 0.000 0.935 324 K HN 0.197 8.446 8.250 -0.001 0.000 0.475 325 P HA -0.183 nan 4.420 nan 0.000 0.266 325 P C -0.117 177.256 177.300 0.121 0.000 1.195 325 P CA -0.132 63.056 63.100 0.147 0.000 0.768 325 P CB 0.063 31.852 31.700 0.149 0.000 0.838 326 c N 0.000 118.689 118.600 0.149 0.000 2.653 326 c HA 0.000 nan 4.570 nan 0.000 0.325 326 c CA 0.000 56.397 56.329 0.113 0.000 1.963 326 c CB 0.000 42.586 42.510 0.126 0.000 2.134 326 c HN 0.000 8.252 8.230 0.200 0.098 0.568