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 1i3o_1_F DATA FIRST_RESID 135 DATA SEQUENCE THADYLLRTG QVVDISDTIY PRNPAMYSEE ARLKSXXXXX XXXXLTPREL DATA SEQUENCE ASAGLYYTGI GDQVQCFACG GKLKNWEPGD RAWSEHRRHF PNCFFVLGRN DATA SEQUENCE LN 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 135 T HA 0.000 nan 4.350 nan 0.000 0.228 135 T C 0.000 174.804 174.700 0.173 0.000 1.109 135 T CA 0.000 62.163 62.100 0.106 0.000 1.349 135 T CB 0.000 68.918 68.868 0.082 0.000 0.612 136 H N 2.043 121.158 119.070 0.075 0.000 2.319 136 H HA -0.083 4.473 4.556 -0.000 0.000 0.297 136 H C 2.130 177.556 175.328 0.164 0.000 1.097 136 H CA 3.040 59.159 56.048 0.119 0.000 1.285 136 H CB -0.376 29.428 29.762 0.070 0.000 1.368 136 H HN 0.697 nan 8.280 nan 0.000 0.495 137 A N 0.528 123.392 122.820 0.074 0.000 1.873 137 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 137 A C 2.260 179.832 177.584 -0.020 0.000 1.193 137 A CA 2.072 54.098 52.037 -0.017 0.000 0.629 137 A CB -0.761 18.254 19.000 0.026 0.000 0.826 137 A HN 0.549 nan 8.150 nan 0.000 0.447 138 D N -1.979 118.440 120.400 0.033 0.000 2.182 138 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 138 D C 1.629 177.943 176.300 0.024 0.000 0.986 138 D CA 1.530 55.546 54.000 0.026 0.000 0.847 138 D CB -0.394 40.436 40.800 0.049 0.000 0.942 138 D HN 0.621 nan 8.370 nan 0.000 0.467 139 Y N 1.415 121.690 120.300 -0.041 0.000 2.089 139 Y HA -0.174 4.376 4.550 -0.000 0.000 0.282 139 Y C 2.188 178.040 175.900 -0.080 0.000 1.139 139 Y CA 1.410 59.487 58.100 -0.039 0.000 1.123 139 Y CB -0.694 37.767 38.460 0.001 0.000 0.980 139 Y HN -0.095 nan 8.280 nan 0.000 0.493 140 L N -0.334 120.693 121.223 -0.327 0.000 2.129 140 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 140 L C 2.494 179.192 176.870 -0.286 0.000 1.087 140 L CA 1.484 56.096 54.840 -0.381 0.000 0.757 140 L CB -0.632 41.262 42.059 -0.274 0.000 0.896 140 L HN 0.365 nan 8.230 nan 0.000 0.434 141 L N -0.999 120.108 121.223 -0.193 0.000 2.049 141 L HA -0.157 4.183 4.340 -0.000 0.000 0.203 141 L C 2.803 179.589 176.870 -0.140 0.000 1.074 141 L CA 0.982 55.744 54.840 -0.130 0.000 0.749 141 L CB -0.487 41.527 42.059 -0.076 0.000 0.907 141 L HN 0.185 nan 8.230 nan 0.000 0.439 142 R N -0.473 119.940 120.500 -0.145 0.000 2.117 142 R HA -0.213 4.127 4.340 -0.000 0.000 0.243 142 R C 2.076 178.279 176.300 -0.162 0.000 1.143 142 R CA 1.939 57.966 56.100 -0.121 0.000 0.968 142 R CB -0.278 29.972 30.300 -0.084 0.000 0.863 142 R HN 0.221 nan 8.270 nan 0.000 0.444 143 T N -1.236 113.145 114.554 -0.288 0.000 3.129 143 T HA 0.113 4.463 4.350 -0.000 0.000 0.251 143 T C 0.773 175.359 174.700 -0.190 0.000 1.117 143 T CA 0.818 62.748 62.100 -0.284 0.000 1.034 143 T CB -0.185 68.366 68.868 -0.528 0.000 0.968 143 T HN 0.581 nan 8.240 nan 0.000 0.526 144 G N 1.637 110.342 108.800 -0.158 0.000 2.273 144 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.280 144 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.280 144 G C 0.473 175.317 174.900 -0.094 0.000 1.047 144 G CA 0.715 45.753 45.100 -0.103 0.000 0.869 144 G HN 0.609 nan 8.290 nan 0.000 0.502 145 Q N -1.346 118.380 119.800 -0.123 0.000 2.402 145 Q HA 0.227 4.567 4.340 -0.000 0.000 0.206 145 Q C 1.286 177.250 176.000 -0.060 0.000 0.919 145 Q CA 0.324 56.074 55.803 -0.087 0.000 0.923 145 Q CB 0.791 29.466 28.738 -0.105 0.000 1.048 145 Q HN 0.479 nan 8.270 nan 0.000 0.515 146 V N 1.505 121.379 119.914 -0.068 0.000 2.572 146 V HA 0.120 4.240 4.120 -0.000 0.000 0.291 146 V C -0.002 176.079 176.094 -0.022 0.000 1.039 146 V CA 0.149 62.424 62.300 -0.042 0.000 1.055 146 V CB 1.179 32.975 31.823 -0.046 0.000 0.969 146 V HN -0.063 nan 8.190 nan 0.000 0.482 147 V N 3.460 123.372 119.914 -0.004 0.000 3.012 147 V HA 0.350 4.469 4.120 -0.000 0.000 0.307 147 V C -0.928 175.183 176.094 0.028 0.000 1.166 147 V CA -0.861 61.445 62.300 0.010 0.000 0.974 147 V CB 2.569 34.398 31.823 0.010 0.000 1.040 147 V HN 0.966 nan 8.190 nan 0.000 0.428 148 D N 3.526 123.950 120.400 0.040 0.000 2.325 148 D HA 0.234 4.874 4.640 -0.000 0.000 0.251 148 D C 0.870 177.220 176.300 0.083 0.000 1.196 148 D CA -0.171 53.869 54.000 0.066 0.000 0.866 148 D CB 0.927 41.770 40.800 0.072 0.000 1.101 148 D HN 0.558 nan 8.370 nan 0.000 0.476 149 I N 0.690 121.313 120.570 0.089 0.000 3.861 149 I HA 0.110 4.280 4.170 -0.000 0.000 0.329 149 I C 1.258 177.451 176.117 0.127 0.000 1.321 149 I CA -0.486 60.865 61.300 0.085 0.000 1.126 149 I CB 0.075 38.105 38.000 0.050 0.000 1.018 149 I HN 0.064 nan 8.210 nan 0.000 0.407 150 S N 2.694 118.522 115.700 0.214 0.000 2.400 150 S HA -0.239 4.231 4.470 -0.000 0.000 0.234 150 S C 1.565 176.350 174.600 0.308 0.000 1.049 150 S CA 2.348 60.770 58.200 0.370 0.000 1.039 150 S CB -0.509 63.029 63.200 0.564 0.000 0.856 150 S HN 0.834 nan 8.310 nan 0.000 0.465 151 D N 0.835 121.374 120.400 0.232 0.000 2.392 151 D HA -0.071 4.569 4.640 -0.000 0.000 0.228 151 D C 1.310 177.671 176.300 0.101 0.000 1.003 151 D CA 1.281 55.390 54.000 0.182 0.000 0.917 151 D CB -0.689 40.198 40.800 0.145 0.000 0.890 151 D HN 0.560 nan 8.370 nan 0.000 0.532 152 T N -4.086 110.505 114.554 0.062 0.000 3.043 152 T HA 0.279 4.629 4.350 -0.000 0.000 0.272 152 T C 1.170 175.831 174.700 -0.064 0.000 0.990 152 T CA -0.387 61.716 62.100 0.004 0.000 0.897 152 T CB -0.121 68.749 68.868 0.003 0.000 1.111 152 T HN -0.004 nan 8.240 nan 0.000 0.529 153 I N -0.168 120.330 120.570 -0.120 0.000 3.883 153 I HA 0.431 4.601 4.170 -0.000 0.000 0.305 153 I C -0.548 175.231 176.117 -0.563 0.000 1.247 153 I CA -0.611 60.466 61.300 -0.372 0.000 1.350 153 I CB 0.326 38.005 38.000 -0.535 0.000 1.194 153 I HN 0.237 nan 8.210 nan 0.000 0.441 154 Y N 1.880 122.065 120.300 -0.192 0.000 2.468 154 Y HA 0.539 5.089 4.550 -0.000 0.000 0.342 154 Y C -2.153 173.673 175.900 -0.123 0.000 1.021 154 Y CA -3.013 54.919 58.100 -0.280 0.000 1.079 154 Y CB 0.446 38.470 38.460 -0.727 0.000 1.226 154 Y HN -0.144 nan 8.280 nan 0.000 0.460 155 P HA 0.113 nan 4.420 nan 0.000 0.271 155 P C 0.204 177.521 177.300 0.029 0.000 1.218 155 P CA -0.261 62.905 63.100 0.109 0.000 0.780 155 P CB 1.285 33.178 31.700 0.323 0.000 0.901 156 R N 1.263 121.753 120.500 -0.016 0.000 2.120 156 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 156 R C 0.696 177.001 176.300 0.010 0.000 1.123 156 R CA 1.163 57.222 56.100 -0.069 0.000 0.975 156 R CB -0.545 29.714 30.300 -0.068 0.000 0.866 156 R HN 0.525 nan 8.270 nan 0.000 0.446 157 N N 0.117 118.877 118.700 0.099 0.000 2.664 157 N HA 0.180 4.920 4.740 -0.000 0.000 0.257 157 N C -2.325 173.275 175.510 0.150 0.000 1.108 157 N CA -2.188 50.922 53.050 0.100 0.000 0.822 157 N CB 1.630 40.175 38.487 0.097 0.000 1.199 157 N HN -0.251 nan 8.380 nan 0.000 0.529 158 P HA -0.118 nan 4.420 nan 0.000 0.216 158 P C 1.005 178.342 177.300 0.062 0.000 1.150 158 P CA 1.365 64.520 63.100 0.091 0.000 0.843 158 P CB 0.279 31.977 31.700 -0.004 0.000 0.787 159 A N -1.019 121.798 122.820 -0.006 0.000 1.986 159 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 159 A C 1.837 179.356 177.584 -0.108 0.000 1.171 159 A CA 1.653 53.653 52.037 -0.061 0.000 0.640 159 A CB -1.107 17.837 19.000 -0.093 0.000 0.811 159 A HN 0.103 nan 8.150 nan 0.000 0.451 160 M N -1.515 118.000 119.600 -0.142 0.000 2.549 160 M HA 0.157 4.637 4.480 -0.000 0.000 0.273 160 M C 1.049 177.193 176.300 -0.260 0.000 1.213 160 M CA -0.227 54.919 55.300 -0.256 0.000 0.976 160 M CB -0.776 31.481 32.600 -0.572 0.000 1.457 160 M HN 0.590 nan 8.290 nan 0.000 0.485 161 Y N 1.827 121.950 120.300 -0.295 0.000 2.097 161 Y HA -0.168 4.383 4.550 0.000 0.000 0.282 161 Y C 1.394 176.900 175.900 -0.656 0.000 1.152 161 Y CA 1.336 59.147 58.100 -0.481 0.000 1.136 161 Y CB -0.115 38.253 38.460 -0.153 0.000 0.975 161 Y HN 0.273 nan 8.280 nan 0.000 0.498 162 S N 0.287 115.809 115.700 -0.296 0.000 2.580 162 S HA 0.036 4.506 4.470 -0.000 0.000 0.274 162 S C 1.109 175.531 174.600 -0.297 0.000 1.329 162 S CA -0.166 57.865 58.200 -0.281 0.000 1.036 162 S CB 1.506 64.655 63.200 -0.084 0.000 0.919 162 S HN 0.559 nan 8.310 nan 0.000 0.515 163 E N 1.139 121.195 120.200 -0.241 0.000 2.072 163 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 163 E C 1.872 178.414 176.600 -0.097 0.000 0.985 163 E CA 1.324 57.627 56.400 -0.161 0.000 0.801 163 E CB -0.133 29.509 29.700 -0.096 0.000 0.750 163 E HN 0.915 nan 8.360 nan 0.000 0.452 164 E N 0.114 120.267 120.200 -0.078 0.000 2.031 164 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 164 E C 1.961 178.528 176.600 -0.054 0.000 0.994 164 E CA 1.250 57.620 56.400 -0.050 0.000 0.800 164 E CB -0.237 29.440 29.700 -0.038 0.000 0.752 164 E HN 0.314 nan 8.360 nan 0.000 0.447 165 A N 1.138 123.914 122.820 -0.073 0.000 1.986 165 A HA -0.242 4.077 4.320 -0.000 0.000 0.220 165 A C 2.182 179.720 177.584 -0.077 0.000 1.171 165 A CA 1.756 53.746 52.037 -0.078 0.000 0.640 165 A CB -0.604 18.336 19.000 -0.101 0.000 0.811 165 A HN 0.259 nan 8.150 nan 0.000 0.451 166 R N -0.622 119.826 120.500 -0.086 0.000 2.070 166 R HA 0.025 4.365 4.340 -0.000 0.000 0.227 166 R C 1.988 178.294 176.300 0.011 0.000 1.147 166 R CA 1.427 57.509 56.100 -0.029 0.000 0.924 166 R CB -0.567 29.708 30.300 -0.042 0.000 0.827 166 R HN 0.459 nan 8.270 nan 0.000 0.431 167 L N 1.537 122.755 121.223 -0.009 0.000 2.386 167 L HA -0.304 4.036 4.340 -0.000 0.000 0.220 167 L C 2.366 179.239 176.870 0.004 0.000 1.115 167 L CA 1.210 56.048 54.840 -0.004 0.000 0.780 167 L CB -0.490 41.560 42.059 -0.016 0.000 0.902 167 L HN 0.362 nan 8.230 nan 0.000 0.442 168 K N 0.591 120.994 120.400 0.004 0.000 1.986 168 K HA -0.104 4.216 4.320 -0.000 0.000 0.216 168 K C 1.231 177.857 176.600 0.043 0.000 1.012 168 K CA 1.043 57.337 56.287 0.011 0.000 1.025 168 K CB -0.399 32.099 32.500 -0.002 0.000 0.975 168 K HN 0.310 nan 8.250 nan 0.000 0.453 180 T N -0.874 113.591 114.554 -0.149 0.000 2.380 180 T HA -0.090 4.260 4.350 -0.000 0.000 0.190 180 T C -1.124 173.508 174.700 -0.112 0.000 1.176 180 T CA 0.187 62.224 62.100 -0.106 0.000 3.478 180 T CB -0.474 68.347 68.868 -0.079 0.000 0.761 180 T HN 0.428 nan 8.240 nan 0.000 0.276 181 P HA -0.176 nan 4.420 nan 0.000 0.214 181 P C 1.789 179.054 177.300 -0.058 0.000 1.169 181 P CA 1.454 64.499 63.100 -0.093 0.000 0.908 181 P CB -0.000 31.651 31.700 -0.081 0.000 0.791 182 R N -0.395 120.081 120.500 -0.040 0.000 2.185 182 R HA -0.218 4.122 4.340 -0.000 0.000 0.247 182 R C 2.291 178.588 176.300 -0.005 0.000 1.159 182 R CA 1.557 57.646 56.100 -0.019 0.000 0.988 182 R CB -0.620 29.670 30.300 -0.016 0.000 0.871 182 R HN 0.422 nan 8.270 nan 0.000 0.458 183 E N 0.930 121.120 120.200 -0.018 0.000 2.030 183 E HA -0.072 4.278 4.350 -0.000 0.000 0.189 183 E C 1.982 178.595 176.600 0.021 0.000 0.974 183 E CA 0.375 56.780 56.400 0.008 0.000 0.807 183 E CB 0.070 29.765 29.700 -0.008 0.000 0.771 183 E HN 0.185 nan 8.360 nan 0.000 0.451 184 L N 0.873 122.064 121.223 -0.053 0.000 1.971 184 L HA -0.247 4.093 4.340 -0.000 0.000 0.215 184 L C 2.773 179.658 176.870 0.026 0.000 1.072 184 L CA 1.419 56.221 54.840 -0.063 0.000 0.758 184 L CB -0.769 41.179 42.059 -0.185 0.000 0.889 184 L HN 0.280 nan 8.230 nan 0.000 0.433 185 A N -0.755 122.074 122.820 0.015 0.000 1.958 185 A HA -0.293 4.027 4.320 -0.000 0.000 0.221 185 A C 2.504 180.123 177.584 0.058 0.000 1.178 185 A CA 2.305 54.361 52.037 0.031 0.000 0.642 185 A CB -0.799 18.206 19.000 0.008 0.000 0.816 185 A HN 0.434 nan 8.150 nan 0.000 0.453 186 S N -0.844 114.910 115.700 0.089 0.000 2.474 186 S HA 0.144 4.614 4.470 -0.000 0.000 0.235 186 S C 1.515 176.304 174.600 0.315 0.000 0.997 186 S CA 1.071 59.364 58.200 0.156 0.000 0.949 186 S CB -0.358 62.913 63.200 0.119 0.000 0.766 186 S HN 0.845 nan 8.310 nan 0.000 0.517 187 A N -0.342 122.674 122.820 0.327 0.000 2.415 187 A HA 0.574 4.894 4.320 -0.000 0.000 0.248 187 A C 1.477 179.349 177.584 0.480 0.000 1.299 187 A CA 0.471 52.848 52.037 0.567 0.000 0.899 187 A CB -0.948 18.355 19.000 0.504 0.000 0.997 187 A HN 1.181 nan 8.150 nan 0.000 0.506 188 G N -0.792 108.093 108.800 0.141 0.000 2.168 188 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.263 188 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.263 188 G C 0.058 175.044 174.900 0.143 0.000 0.977 188 G CA 0.567 45.632 45.100 -0.059 0.000 0.659 188 G HN 0.509 nan 8.290 nan 0.000 0.533 189 L N 0.274 121.542 121.223 0.075 0.000 2.307 189 L HA 0.698 5.038 4.340 -0.000 0.000 0.282 189 L C 0.411 177.336 176.870 0.092 0.000 1.051 189 L CA -1.544 53.300 54.840 0.007 0.000 0.804 189 L CB 0.989 43.018 42.059 -0.050 0.000 1.197 189 L HN 0.306 nan 8.230 nan 0.000 0.431 190 Y N 1.215 121.539 120.300 0.040 0.000 2.446 190 Y HA 0.475 5.025 4.550 -0.000 0.000 0.345 190 Y C -0.585 175.376 175.900 0.101 0.000 0.984 190 Y CA -1.663 56.471 58.100 0.055 0.000 1.058 190 Y CB 0.605 39.087 38.460 0.036 0.000 1.220 190 Y HN 0.413 nan 8.280 nan 0.000 0.455 191 Y N 2.562 122.921 120.300 0.098 0.000 2.597 191 Y HA 0.144 4.694 4.550 0.000 0.000 0.336 191 Y C 0.978 176.932 175.900 0.090 0.000 1.216 191 Y CA 0.621 58.744 58.100 0.037 0.000 1.463 191 Y CB 1.204 39.686 38.460 0.037 0.000 1.303 191 Y HN 0.937 nan 8.280 nan 0.000 0.576 192 T N 3.207 117.382 114.554 -0.633 0.000 3.060 192 T HA 0.213 4.562 4.350 -0.000 0.000 0.249 192 T C 1.312 175.611 174.700 -0.667 0.000 1.079 192 T CA 0.554 62.368 62.100 -0.476 0.000 1.013 192 T CB -0.127 68.547 68.868 -0.323 0.000 0.975 192 T HN 1.075 nan 8.240 nan 0.000 0.518 193 G N 1.775 109.634 108.800 -1.569 0.000 2.195 193 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.246 193 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.246 193 G C 0.041 174.732 174.900 -0.348 0.000 0.984 193 G CA -0.234 44.402 45.100 -0.773 0.000 0.633 193 G HN 0.564 nan 8.290 nan 0.000 0.525 194 I N 0.850 121.187 120.570 -0.389 0.000 2.433 194 I HA 0.554 4.724 4.170 -0.000 0.000 0.292 194 I C 1.539 177.731 176.117 0.125 0.000 1.001 194 I CA -0.329 60.943 61.300 -0.046 0.000 1.119 194 I CB 1.365 39.329 38.000 -0.060 0.000 1.289 194 I HN 0.578 nan 8.210 nan 0.000 0.438 195 G N 5.391 114.296 108.800 0.175 0.000 2.661 195 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.327 195 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.327 195 G C 0.292 175.383 174.900 0.318 0.000 1.320 195 G CA 0.853 46.068 45.100 0.191 0.000 0.997 195 G HN 0.917 nan 8.290 nan 0.000 0.543 196 D N 0.489 121.058 120.400 0.281 0.000 2.643 196 D HA 0.189 4.829 4.640 -0.000 0.000 0.244 196 D C 0.685 177.251 176.300 0.443 0.000 1.257 196 D CA 0.136 54.335 54.000 0.332 0.000 0.831 196 D CB -0.063 40.906 40.800 0.282 0.000 1.043 196 D HN 0.711 nan 8.370 nan 0.000 0.488 197 Q N 1.330 121.345 119.800 0.358 0.000 2.314 197 Q HA 0.382 4.722 4.340 -0.000 0.000 0.257 197 Q C -0.331 175.765 176.000 0.160 0.000 0.975 197 Q CA -0.625 55.313 55.803 0.225 0.000 0.933 197 Q CB 1.224 30.000 28.738 0.063 0.000 1.195 197 Q HN 0.190 nan 8.270 nan 0.000 0.426 198 V N 1.053 121.089 119.914 0.203 0.000 3.096 198 V HA 0.680 4.800 4.120 -0.000 0.000 0.319 198 V C -0.815 175.188 176.094 -0.152 0.000 1.103 198 V CA -0.929 61.395 62.300 0.040 0.000 1.016 198 V CB 1.751 33.647 31.823 0.121 0.000 1.090 198 V HN 0.925 nan 8.190 nan 0.000 0.449 199 Q N 0.259 119.780 119.800 -0.465 0.000 2.421 199 Q HA 0.548 4.888 4.340 -0.000 0.000 0.280 199 Q C -1.385 174.271 176.000 -0.574 0.000 1.085 199 Q CA -0.621 54.845 55.803 -0.562 0.000 0.807 199 Q CB 2.345 30.669 28.738 -0.689 0.000 1.405 199 Q HN 1.175 nan 8.270 nan 0.000 0.419 200 C N 4.363 123.466 119.300 -0.329 0.000 2.369 200 C HA 0.409 4.869 4.460 -0.000 0.000 0.358 200 C C 1.566 176.582 174.990 0.042 0.000 1.274 200 C CA -0.518 58.408 59.018 -0.152 0.000 1.935 200 C CB -1.054 26.571 27.740 -0.192 0.000 2.431 200 C HN 0.975 nan 8.230 nan 0.000 0.545 201 F N 4.773 124.816 119.950 0.156 0.000 2.293 201 F HA 0.139 4.666 4.527 -0.000 0.000 0.300 201 F C 1.687 177.554 175.800 0.111 0.000 1.086 201 F CA 1.339 59.453 58.000 0.191 0.000 1.375 201 F CB -0.811 38.230 39.000 0.069 0.000 1.045 201 F HN 0.597 nan 8.300 nan 0.000 0.516 202 A N 1.099 123.281 122.820 -1.063 0.000 1.832 202 A HA -0.119 4.201 4.320 -0.000 0.000 0.214 202 A C 2.363 179.828 177.584 -0.199 0.000 1.242 202 A CA 1.461 53.068 52.037 -0.718 0.000 0.603 202 A CB -1.549 17.003 19.000 -0.748 0.000 0.902 202 A HN 0.733 nan 8.150 nan 0.000 0.455 203 C N -2.280 116.924 119.300 -0.160 0.000 2.495 203 C HA 0.492 4.951 4.460 -0.000 0.000 0.275 203 C C 2.047 176.975 174.990 -0.103 0.000 1.392 203 C CA 0.344 59.327 59.018 -0.059 0.000 1.766 203 C CB -0.644 27.020 27.740 -0.126 0.000 1.933 203 C HN 1.877 nan 8.230 nan 0.000 0.519 204 G N 0.237 108.938 108.800 -0.165 0.000 2.176 204 G HA2 0.039 3.999 3.960 -0.000 0.000 0.253 204 G HA3 0.039 3.999 3.960 -0.000 0.000 0.253 204 G C 0.470 175.203 174.900 -0.279 0.000 0.979 204 G CA 0.295 45.305 45.100 -0.150 0.000 0.641 204 G HN 1.235 nan 8.290 nan 0.000 0.530 205 G N -0.209 108.247 108.800 -0.575 0.000 2.554 205 G HA2 0.474 4.434 3.960 -0.000 0.000 0.238 205 G HA3 0.474 4.434 3.960 -0.000 0.000 0.238 205 G C -0.041 174.617 174.900 -0.403 0.000 1.259 205 G CA 0.079 44.612 45.100 -0.945 0.000 0.843 205 G HN 0.473 nan 8.290 nan 0.000 0.582 206 K N 0.532 120.885 120.400 -0.079 0.000 2.292 206 K HA 0.549 4.869 4.320 -0.000 0.000 0.257 206 K C -0.610 176.017 176.600 0.045 0.000 0.940 206 K CA -0.444 55.826 56.287 -0.029 0.000 0.811 206 K CB 2.155 34.633 32.500 -0.037 0.000 1.120 206 K HN 0.265 nan 8.250 nan 0.000 0.428 207 L N 3.241 124.470 121.223 0.010 0.000 2.370 207 L HA 0.603 4.943 4.340 -0.000 0.000 0.266 207 L C -0.483 176.335 176.870 -0.088 0.000 1.002 207 L CA -0.806 53.949 54.840 -0.142 0.000 0.818 207 L CB 1.932 43.921 42.059 -0.117 0.000 1.325 207 L HN 0.724 nan 8.230 nan 0.000 0.418 208 K N 0.223 120.398 120.400 -0.376 0.000 2.556 208 K HA 0.443 4.763 4.320 -0.000 0.000 0.289 208 K C -0.819 175.559 176.600 -0.370 0.000 1.040 208 K CA -0.972 55.208 56.287 -0.177 0.000 0.894 208 K CB 0.935 33.416 32.500 -0.032 0.000 1.547 208 K HN 0.392 nan 8.250 nan 0.000 0.417 209 N N -0.134 118.527 118.700 -0.065 0.000 2.725 209 N HA -0.158 4.581 4.740 -0.000 0.000 0.251 209 N C -1.493 173.965 175.510 -0.087 0.000 1.031 209 N CA 1.135 54.160 53.050 -0.042 0.000 0.720 209 N CB -1.158 37.280 38.487 -0.082 0.000 0.930 209 N HN 0.495 nan 8.380 nan 0.000 0.543 210 W N 1.318 122.624 121.300 0.009 0.000 2.322 210 W HA 0.172 4.832 4.660 -0.000 0.000 0.328 210 W C 1.239 177.769 176.519 0.018 0.000 1.395 210 W CA -0.096 57.258 57.345 0.016 0.000 1.267 210 W CB 0.306 29.778 29.460 0.020 0.000 1.259 210 W HN 0.039 nan 8.180 nan 0.000 0.560 211 E N 4.242 124.553 120.200 0.184 0.000 2.248 211 E HA 0.304 4.654 4.350 -0.000 0.000 0.272 211 E C -2.116 174.570 176.600 0.143 0.000 1.008 211 E CA -2.117 54.359 56.400 0.126 0.000 0.856 211 E CB 0.594 30.333 29.700 0.065 0.000 1.120 211 E HN 0.013 nan 8.360 nan 0.000 0.397 212 P HA -0.051 nan 4.420 nan 0.000 0.264 212 P C 0.502 177.857 177.300 0.092 0.000 1.183 212 P CA 1.074 64.227 63.100 0.089 0.000 0.763 212 P CB 0.393 32.130 31.700 0.061 0.000 0.807 213 G N 1.795 110.653 108.800 0.096 0.000 2.217 213 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.246 213 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.246 213 G C -0.133 174.845 174.900 0.131 0.000 0.990 213 G CA -0.298 44.859 45.100 0.096 0.000 0.627 213 G HN 0.527 nan 8.290 nan 0.000 0.522 214 D N 1.806 122.312 120.400 0.177 0.000 2.342 214 D HA 0.358 4.998 4.640 -0.000 0.000 0.260 214 D C 0.840 177.312 176.300 0.287 0.000 1.278 214 D CA 0.075 54.229 54.000 0.256 0.000 0.910 214 D CB 0.435 41.461 40.800 0.378 0.000 1.079 214 D HN 0.166 nan 8.370 nan 0.000 0.496 215 R N 1.937 122.593 120.500 0.259 0.000 2.265 215 R HA 0.309 4.649 4.340 -0.000 0.000 0.314 215 R C 1.056 177.568 176.300 0.354 0.000 1.053 215 R CA -0.418 55.840 56.100 0.264 0.000 0.931 215 R CB 1.035 31.502 30.300 0.277 0.000 1.024 215 R HN 0.385 nan 8.270 nan 0.000 0.457 216 A N 3.990 126.986 122.820 0.294 0.000 1.863 216 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 216 A C 1.916 179.773 177.584 0.455 0.000 1.233 216 A CA 1.994 54.227 52.037 0.327 0.000 0.655 216 A CB -0.997 18.085 19.000 0.137 0.000 0.839 216 A HN 0.954 nan 8.150 nan 0.000 0.454 217 W N 0.627 122.089 121.300 0.271 0.000 2.321 217 W HA -0.208 4.453 4.660 0.001 0.000 0.306 217 W C 2.672 179.352 176.519 0.267 0.000 1.217 217 W CA 2.485 60.007 57.345 0.295 0.000 1.257 217 W CB -0.556 29.028 29.460 0.206 0.000 1.145 217 W HN 0.299 nan 8.180 nan 0.000 0.509 218 S N 0.126 115.834 115.700 0.014 0.000 2.368 218 S HA -0.217 4.252 4.470 -0.000 0.000 0.225 218 S C 1.840 176.303 174.600 -0.227 0.000 1.030 218 S CA 1.695 59.663 58.200 -0.388 0.000 0.999 218 S CB -0.501 62.732 63.200 0.056 0.000 0.844 218 S HN 0.308 nan 8.310 nan 0.000 0.459 219 E N 0.370 120.604 120.200 0.057 0.000 2.106 219 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 219 E C 1.844 178.553 176.600 0.181 0.000 0.984 219 E CA 0.994 57.467 56.400 0.120 0.000 0.806 219 E CB -0.703 29.113 29.700 0.193 0.000 0.750 219 E HN 0.791 nan 8.360 nan 0.000 0.458 220 H N 0.983 120.113 119.070 0.100 0.000 2.319 220 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 220 H C 2.326 177.706 175.328 0.086 0.000 1.092 220 H CA 1.886 58.041 56.048 0.178 0.000 1.302 220 H CB 0.260 30.144 29.762 0.203 0.000 1.373 220 H HN 0.064 nan 8.280 nan 0.000 0.497 221 R N 0.336 120.746 120.500 -0.150 0.000 2.200 221 R HA -0.013 4.327 4.340 -0.000 0.000 0.208 221 R C 2.383 178.569 176.300 -0.190 0.000 1.033 221 R CA 0.714 56.673 56.100 -0.234 0.000 1.000 221 R CB -0.243 29.793 30.300 -0.440 0.000 0.906 221 R HN 0.189 nan 8.270 nan 0.000 0.462 222 R N 0.142 120.508 120.500 -0.222 0.000 2.081 222 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 222 R C 1.433 177.491 176.300 -0.404 0.000 1.131 222 R CA 1.625 57.547 56.100 -0.297 0.000 0.960 222 R CB -0.135 29.968 30.300 -0.328 0.000 0.856 222 R HN 0.470 nan 8.270 nan 0.000 0.436 223 H N -2.023 116.857 119.070 -0.317 0.000 2.544 223 H HA 0.039 4.595 4.556 -0.000 0.000 0.269 223 H C -0.096 174.643 175.328 -0.982 0.000 0.970 223 H CA 0.708 56.355 56.048 -0.668 0.000 1.219 223 H CB 0.507 29.742 29.762 -0.878 0.000 1.421 223 H HN 0.126 nan 8.280 nan 0.000 0.555 224 F N 0.954 120.958 119.950 0.090 0.000 2.627 224 F HA 0.230 4.757 4.527 -0.000 0.000 0.344 224 F C -1.865 173.920 175.800 -0.025 0.000 1.505 224 F CA -1.505 56.532 58.000 0.062 0.000 1.111 224 F CB 1.404 40.490 39.000 0.144 0.000 1.585 224 F HN -0.076 nan 8.300 nan 0.000 0.582 225 P HA -0.117 nan 4.420 nan 0.000 0.228 225 P C 0.674 177.980 177.300 0.010 0.000 1.151 225 P CA 1.264 64.353 63.100 -0.019 0.000 0.770 225 P CB 0.395 32.060 31.700 -0.058 0.000 0.786 226 N N -1.118 117.621 118.700 0.065 0.000 2.230 226 N HA 0.028 4.768 4.740 -0.000 0.000 0.202 226 N C -0.125 175.438 175.510 0.088 0.000 1.119 226 N CA -0.272 52.812 53.050 0.057 0.000 0.851 226 N CB -0.445 38.086 38.487 0.074 0.000 0.990 226 N HN 0.084 nan 8.380 nan 0.000 0.497 227 C N 0.623 119.986 119.300 0.104 0.000 2.637 227 C HA 0.157 4.617 4.460 -0.000 0.000 0.418 227 C C 1.806 176.899 174.990 0.171 0.000 1.319 227 C CA -0.553 58.534 59.018 0.115 0.000 1.949 227 C CB -1.283 26.494 27.740 0.062 0.000 2.639 227 C HN 0.371 nan 8.230 nan 0.000 0.594 228 F N 3.469 123.325 119.950 -0.155 0.000 2.095 228 F HA 0.000 4.527 4.527 -0.000 0.000 0.298 228 F C 1.832 177.631 175.800 -0.003 0.000 1.104 228 F CA 1.870 59.812 58.000 -0.097 0.000 1.232 228 F CB -1.356 37.579 39.000 -0.109 0.000 0.987 228 F HN 0.760 nan 8.300 nan 0.000 0.475 229 F N 0.432 120.437 119.950 0.092 0.000 2.126 229 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 229 F C 2.269 178.103 175.800 0.057 0.000 1.096 229 F CA 1.242 59.286 58.000 0.073 0.000 1.255 229 F CB -0.638 38.374 39.000 0.021 0.000 0.997 229 F HN -0.219 nan 8.300 nan 0.000 0.479 230 V N 0.359 120.287 119.914 0.022 0.000 2.358 230 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 230 V C 2.397 178.466 176.094 -0.040 0.000 1.047 230 V CA 1.919 64.177 62.300 -0.069 0.000 1.035 230 V CB -0.644 31.092 31.823 -0.145 0.000 0.658 230 V HN 0.344 nan 8.190 nan 0.000 0.452 231 L N -0.148 121.050 121.223 -0.042 0.000 2.179 231 L HA 0.211 4.550 4.340 -0.000 0.000 0.208 231 L C 1.850 178.673 176.870 -0.079 0.000 1.096 231 L CA 1.191 55.992 54.840 -0.066 0.000 0.779 231 L CB -0.418 41.571 42.059 -0.116 0.000 0.922 231 L HN 0.566 nan 8.230 nan 0.000 0.443 232 G N 0.318 109.068 108.800 -0.083 0.000 2.163 232 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.213 232 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.213 232 G C 0.315 175.182 174.900 -0.055 0.000 0.991 232 G CA -0.034 45.019 45.100 -0.078 0.000 0.653 232 G HN 0.287 nan 8.290 nan 0.000 0.518 233 R N 0.944 121.389 120.500 -0.092 0.000 2.543 233 R HA 0.345 4.685 4.340 -0.000 0.000 0.277 233 R C 0.891 177.229 176.300 0.062 0.000 1.074 233 R CA -0.115 55.898 56.100 -0.146 0.000 1.076 233 R CB 0.157 30.113 30.300 -0.572 0.000 0.993 233 R HN 0.379 nan 8.270 nan 0.000 0.459 234 N N 2.582 121.330 118.700 0.081 0.000 2.292 234 N HA -0.087 4.653 4.740 -0.000 0.000 0.242 234 N C -1.183 174.520 175.510 0.321 0.000 1.243 234 N CA 0.142 53.298 53.050 0.176 0.000 0.851 234 N CB 0.408 38.974 38.487 0.132 0.000 1.093 234 N HN 0.166 nan 8.380 nan 0.000 0.450 235 L N 2.994 124.426 121.223 0.348 0.000 2.436 235 L HA 0.361 4.701 4.340 -0.000 0.000 0.268 235 L C 0.161 177.253 176.870 0.370 0.000 0.974 235 L CA -0.111 54.985 54.840 0.426 0.000 0.826 235 L CB 0.668 43.068 42.059 0.569 0.000 1.291 235 L HN 0.948 nan 8.230 nan 0.000 0.406 236 N N 0.000 118.848 118.700 0.247 0.000 1.763 236 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 236 N CA 0.000 53.100 53.050 0.083 0.000 0.885 236 N CB 0.000 38.398 38.487 -0.149 0.000 1.341 236 N HN 0.000 nan 8.380 nan 0.000 0.667