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 1a25_1_B DATA FIRST_RESID 157 DATA SEQUENCE ERRGRIYIQA HIDREVLIVV VRDAKNLVPM DPNGLSDPYV KLKLIPDPKS DATA SEQUENCE ESKQKTKTIK CSLNPEWNET FRFQLKESDK DRRLSVEIWD WDLTSRNDFM DATA SEQUENCE GSLSFGISEL QKAGVDGWFK LLSQEEGEYF NV 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 157 E HA 0.000 nan 4.350 nan 0.000 0.291 157 E C 0.000 176.594 176.600 -0.011 0.000 1.382 157 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 157 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 158 R N 0.219 120.716 120.500 -0.006 0.000 2.152 158 R HA -0.012 4.328 4.340 0.001 0.000 0.232 158 R C 1.219 177.515 176.300 -0.006 0.000 1.117 158 R CA 0.961 57.057 56.100 -0.007 0.000 0.981 158 R CB -0.075 30.223 30.300 -0.003 0.000 0.870 158 R HN 0.339 nan 8.270 nan 0.000 0.451 159 R N -0.240 120.259 120.500 -0.002 0.000 2.543 159 R HA 0.250 4.591 4.340 0.001 0.000 0.323 159 R C 0.485 176.785 176.300 0.000 0.000 1.002 159 R CA 0.408 56.501 56.100 -0.011 0.000 1.106 159 R CB 1.003 31.291 30.300 -0.020 0.000 1.280 159 R HN 0.235 nan 8.270 nan 0.000 0.549 160 G N 2.345 111.150 108.800 0.008 0.000 2.660 160 G HA2 -0.286 3.675 3.960 0.001 0.000 0.215 160 G HA3 -0.286 3.675 3.960 0.001 0.000 0.215 160 G C -0.916 174.024 174.900 0.067 0.000 1.345 160 G CA -0.579 44.534 45.100 0.021 0.000 0.877 160 G HN 0.376 nan 8.290 nan 0.000 0.549 161 R N -1.301 119.269 120.500 0.117 0.000 2.808 161 R HA 0.871 5.211 4.340 0.001 0.000 0.272 161 R C -0.636 175.942 176.300 0.464 0.000 0.995 161 R CA -1.064 55.189 56.100 0.254 0.000 0.917 161 R CB 2.124 32.535 30.300 0.185 0.000 1.217 161 R HN 1.071 nan 8.270 nan 0.000 0.471 162 I N 0.867 121.777 120.570 0.566 0.000 2.730 162 I HA 0.392 4.563 4.170 0.001 0.000 0.298 162 I C -1.603 174.791 176.117 0.462 0.000 1.089 162 I CA -1.306 60.324 61.300 0.549 0.000 1.041 162 I CB 2.334 40.561 38.000 0.378 0.000 1.235 162 I HN 0.753 nan 8.210 nan 0.000 0.423 163 Y N 8.030 128.346 120.300 0.028 0.000 2.385 163 Y HA 0.522 5.072 4.550 0.001 0.000 0.341 163 Y C -0.811 175.070 175.900 -0.031 0.000 0.965 163 Y CA -0.512 57.375 58.100 -0.354 0.000 1.180 163 Y CB 0.502 38.341 38.460 -1.035 0.000 1.139 163 Y HN 0.261 nan 8.280 nan 0.000 0.502 164 I N 5.318 125.870 120.570 -0.030 0.000 2.603 164 I HA 0.384 4.555 4.170 0.001 0.000 0.300 164 I C -0.735 175.362 176.117 -0.033 0.000 1.017 164 I CA -0.899 60.419 61.300 0.030 0.000 1.098 164 I CB 2.080 40.050 38.000 -0.050 0.000 1.279 164 I HN 0.553 nan 8.210 nan 0.000 0.437 165 Q N 3.187 122.987 119.800 0.000 0.000 2.292 165 Q HA 0.760 5.101 4.340 0.001 0.000 0.270 165 Q C -1.507 174.436 176.000 -0.096 0.000 1.024 165 Q CA -0.601 55.206 55.803 0.007 0.000 0.768 165 Q CB 2.680 31.492 28.738 0.124 0.000 1.250 165 Q HN 0.818 nan 8.270 nan 0.000 0.447 166 A N 3.086 125.799 122.820 -0.178 0.000 2.488 166 A HA 0.727 5.048 4.320 0.001 0.000 0.295 166 A C -1.809 175.678 177.584 -0.161 0.000 1.045 166 A CA -0.576 51.309 52.037 -0.253 0.000 0.703 166 A CB 0.852 19.614 19.000 -0.397 0.000 1.271 166 A HN 0.926 nan 8.150 nan 0.000 0.400 167 H N -0.622 118.400 119.070 -0.080 0.000 2.990 167 H HA 0.798 5.355 4.556 0.001 0.000 0.343 167 H C -1.565 173.748 175.328 -0.025 0.000 1.270 167 H CA -1.201 54.815 56.048 -0.054 0.000 1.118 167 H CB 0.842 30.587 29.762 -0.028 0.000 1.861 167 H HN 0.459 nan 8.280 nan 0.000 0.544 168 I N 1.445 122.134 120.570 0.199 0.000 2.362 168 I HA 0.130 4.301 4.170 0.001 0.000 0.289 168 I C 0.374 176.609 176.117 0.196 0.000 0.994 168 I CA -0.545 60.837 61.300 0.137 0.000 1.158 168 I CB 1.702 39.738 38.000 0.060 0.000 1.315 168 I HN 0.789 nan 8.210 nan 0.000 0.451 169 D N 5.728 126.237 120.400 0.183 0.000 2.085 169 D HA -0.092 4.549 4.640 0.001 0.000 0.199 169 D C 1.581 177.926 176.300 0.075 0.000 0.981 169 D CA 1.869 55.954 54.000 0.142 0.000 0.834 169 D CB 0.611 41.489 40.800 0.129 0.000 0.992 169 D HN 0.753 nan 8.370 nan 0.000 0.457 170 R N -1.014 119.522 120.500 0.061 0.000 4.870 170 R HA 0.293 4.634 4.340 0.001 0.000 0.117 170 R C 0.841 177.164 176.300 0.038 0.000 0.874 170 R CA -0.336 55.789 56.100 0.041 0.000 0.913 170 R CB 0.615 30.936 30.300 0.034 0.000 1.441 170 R HN -0.148 nan 8.270 nan 0.000 0.411 171 E N 1.341 121.564 120.200 0.040 0.000 3.029 171 E HA 0.281 4.632 4.350 0.001 0.000 0.196 171 E C -1.351 175.279 176.600 0.049 0.000 0.973 171 E CA -0.143 56.279 56.400 0.038 0.000 1.242 171 E CB 2.344 32.062 29.700 0.030 0.000 1.056 171 E HN 0.006 nan 8.360 nan 0.000 0.469 172 V N 2.179 122.127 119.914 0.057 0.000 2.443 172 V HA 0.235 4.356 4.120 0.001 0.000 0.293 172 V C -0.542 175.594 176.094 0.070 0.000 1.021 172 V CA -0.875 61.466 62.300 0.069 0.000 0.848 172 V CB 1.687 33.546 31.823 0.059 0.000 0.998 172 V HN 0.191 nan 8.190 nan 0.000 0.424 173 L N 7.193 128.475 121.223 0.098 0.000 2.313 173 L HA 0.534 4.875 4.340 0.001 0.000 0.282 173 L C -0.374 176.547 176.870 0.085 0.000 1.092 173 L CA 0.567 55.446 54.840 0.065 0.000 0.831 173 L CB 0.411 42.504 42.059 0.057 0.000 1.159 173 L HN 0.526 nan 8.230 nan 0.000 0.442 174 I N 6.229 126.736 120.570 -0.104 0.000 2.355 174 I HA 0.354 4.525 4.170 0.001 0.000 0.288 174 I C -0.803 175.213 176.117 -0.167 0.000 0.999 174 I CA -0.686 60.528 61.300 -0.144 0.000 1.163 174 I CB 1.578 39.393 38.000 -0.308 0.000 1.316 174 I HN 0.256 nan 8.210 nan 0.000 0.454 175 V N 7.354 127.302 119.914 0.056 0.000 2.448 175 V HA 0.398 4.519 4.120 0.001 0.000 0.295 175 V C -0.093 176.109 176.094 0.180 0.000 1.025 175 V CA -0.696 61.649 62.300 0.074 0.000 0.859 175 V CB 2.115 34.020 31.823 0.137 0.000 0.988 175 V HN 0.371 nan 8.190 nan 0.000 0.431 176 V N 5.566 125.547 119.914 0.111 0.000 2.384 176 V HA 0.398 4.519 4.120 0.001 0.000 0.287 176 V C -0.118 176.087 176.094 0.185 0.000 1.020 176 V CA -0.608 61.792 62.300 0.167 0.000 0.850 176 V CB 1.869 33.765 31.823 0.121 0.000 0.987 176 V HN 0.603 nan 8.190 nan 0.000 0.436 177 V N 7.058 127.126 119.914 0.257 0.000 2.288 177 V HA 0.343 4.464 4.120 0.001 0.000 0.266 177 V C 1.115 177.398 176.094 0.316 0.000 1.048 177 V CA -0.368 62.072 62.300 0.233 0.000 0.842 177 V CB 0.452 32.361 31.823 0.143 0.000 1.064 177 V HN 0.837 nan 8.190 nan 0.000 0.472 178 R N 2.597 123.270 120.500 0.290 0.000 2.060 178 R HA 0.143 4.484 4.340 0.001 0.000 0.218 178 R C 0.195 176.695 176.300 0.333 0.000 1.200 178 R CA 1.076 57.317 56.100 0.236 0.000 0.935 178 R CB 0.068 30.404 30.300 0.060 0.000 0.814 178 R HN 0.822 nan 8.270 nan 0.000 0.460 179 D N -1.050 119.528 120.400 0.296 0.000 2.664 179 D HA 0.536 5.177 4.640 0.001 0.000 0.292 179 D C -1.508 175.039 176.300 0.412 0.000 1.214 179 D CA -0.851 53.323 54.000 0.289 0.000 0.932 179 D CB 1.547 42.429 40.800 0.136 0.000 1.420 179 D HN 0.251 nan 8.370 nan 0.000 0.471 180 A N -0.260 122.747 122.820 0.311 0.000 2.475 180 A HA 0.670 4.990 4.320 0.001 0.000 0.301 180 A C -1.057 176.684 177.584 0.263 0.000 1.059 180 A CA -0.822 51.459 52.037 0.407 0.000 0.710 180 A CB 1.860 21.094 19.000 0.389 0.000 1.288 180 A HN 0.360 nan 8.150 nan 0.000 0.408 181 K N 1.545 122.091 120.400 0.244 0.000 2.318 181 K HA 0.428 4.749 4.320 0.001 0.000 0.249 181 K C -0.662 175.953 176.600 0.025 0.000 0.942 181 K CA -0.822 55.507 56.287 0.069 0.000 0.808 181 K CB 1.348 33.801 32.500 -0.079 0.000 1.189 181 K HN 0.763 nan 8.250 nan 0.000 0.428 182 N N 0.844 119.540 118.700 -0.007 0.000 2.705 182 N HA -0.227 4.514 4.740 0.001 0.000 0.255 182 N C -0.353 175.156 175.510 -0.001 0.000 1.008 182 N CA 0.413 53.454 53.050 -0.014 0.000 0.742 182 N CB -1.245 37.220 38.487 -0.036 0.000 0.906 182 N HN 0.304 nan 8.380 nan 0.000 0.541 183 L N 0.093 121.322 121.223 0.010 0.000 2.464 183 L HA 0.209 4.550 4.340 0.001 0.000 0.264 183 L C 0.951 177.814 176.870 -0.011 0.000 1.199 183 L CA -0.268 54.575 54.840 0.005 0.000 0.818 183 L CB 0.742 42.813 42.059 0.019 0.000 1.102 183 L HN 0.044 nan 8.230 nan 0.000 0.473 184 V N 4.035 123.933 119.914 -0.026 0.000 2.498 184 V HA 0.252 4.373 4.120 0.001 0.000 0.279 184 V C -1.921 174.162 176.094 -0.019 0.000 1.048 184 V CA -1.473 60.812 62.300 -0.025 0.000 0.967 184 V CB 0.980 32.782 31.823 -0.036 0.000 0.988 184 V HN 0.720 nan 8.190 nan 0.000 0.473 185 P HA 0.090 nan 4.420 nan 0.000 0.264 185 P C -0.096 177.204 177.300 -0.000 0.000 1.193 185 P CA 0.193 63.294 63.100 0.001 0.000 0.763 185 P CB 0.738 32.440 31.700 0.003 0.000 0.810 186 M N 0.242 119.847 119.600 0.008 0.000 2.289 186 M HA 0.208 4.689 4.480 0.001 0.000 0.335 186 M C -0.231 176.078 176.300 0.015 0.000 0.961 186 M CA 0.295 55.600 55.300 0.008 0.000 1.018 186 M CB 0.235 32.840 32.600 0.008 0.000 1.678 186 M HN 0.250 nan 8.290 nan 0.000 0.589 187 D N 0.134 120.545 120.400 0.019 0.000 2.419 187 D HA 0.378 5.019 4.640 0.001 0.000 0.234 187 D C -1.855 174.453 176.300 0.013 0.000 1.014 187 D CA -1.410 52.599 54.000 0.016 0.000 0.919 187 D CB 1.748 42.564 40.800 0.027 0.000 1.366 187 D HN -0.192 nan 8.370 nan 0.000 0.490 188 P HA -0.104 nan 4.420 nan 0.000 0.219 188 P C 0.716 178.023 177.300 0.012 0.000 1.146 188 P CA 1.034 64.139 63.100 0.009 0.000 0.808 188 P CB 0.020 31.724 31.700 0.006 0.000 0.779 189 N N -1.665 117.045 118.700 0.018 0.000 2.521 189 N HA 0.020 4.761 4.740 0.001 0.000 0.188 189 N C 1.112 176.633 175.510 0.018 0.000 1.146 189 N CA 0.584 53.646 53.050 0.020 0.000 0.893 189 N CB -0.490 38.014 38.487 0.029 0.000 0.975 189 N HN 0.060 nan 8.380 nan 0.000 0.451 190 G N 0.066 108.876 108.800 0.016 0.000 2.143 190 G HA2 -0.242 3.719 3.960 0.001 0.000 0.249 190 G HA3 -0.242 3.719 3.960 0.001 0.000 0.249 190 G C -0.062 174.848 174.900 0.016 0.000 0.981 190 G CA 0.583 45.691 45.100 0.013 0.000 0.665 190 G HN 0.302 nan 8.290 nan 0.000 0.528 191 L N -0.957 120.281 121.223 0.025 0.000 2.563 191 L HA 0.930 5.271 4.340 0.001 0.000 0.255 191 L C 0.784 177.680 176.870 0.044 0.000 1.444 191 L CA -0.381 54.478 54.840 0.032 0.000 1.526 191 L CB 1.575 43.657 42.059 0.039 0.000 1.929 191 L HN 0.680 nan 8.230 nan 0.000 0.563 192 S N -2.245 113.495 115.700 0.067 0.000 2.636 192 S HA 0.400 4.871 4.470 0.001 0.000 0.266 192 S C -2.211 172.482 174.600 0.156 0.000 1.147 192 S CA -0.922 57.337 58.200 0.098 0.000 0.815 192 S CB 1.936 65.180 63.200 0.074 0.000 1.119 192 S HN 0.505 nan 8.310 nan 0.000 0.470 193 D N 1.892 122.438 120.400 0.243 0.000 2.441 193 D HA 0.378 5.019 4.640 0.001 0.000 0.287 193 D C -2.904 173.651 176.300 0.425 0.000 1.198 193 D CA -1.024 53.184 54.000 0.347 0.000 0.894 193 D CB 1.210 42.335 40.800 0.542 0.000 1.070 193 D HN 0.251 nan 8.370 nan 0.000 0.499 194 P HA 0.117 nan 4.420 nan 0.000 0.271 194 P C -0.873 176.885 177.300 0.764 0.000 1.216 194 P CA -0.052 63.325 63.100 0.463 0.000 0.776 194 P CB 0.197 32.142 31.700 0.409 0.000 0.881 195 Y N -0.051 120.569 120.300 0.533 0.000 2.552 195 Y HA 0.649 5.200 4.550 0.001 0.000 0.337 195 Y C -1.762 174.140 175.900 0.003 0.000 1.094 195 Y CA -1.542 56.741 58.100 0.305 0.000 1.028 195 Y CB 0.494 39.101 38.460 0.245 0.000 1.321 195 Y HN 0.052 nan 8.280 nan 0.000 0.456 196 V N 3.601 123.318 119.914 -0.328 0.000 2.532 196 V HA 0.475 4.596 4.120 0.001 0.000 0.295 196 V C -0.490 175.543 176.094 -0.101 0.000 1.041 196 V CA -0.944 61.139 62.300 -0.361 0.000 0.926 196 V CB 1.634 33.048 31.823 -0.681 0.000 0.992 196 V HN 0.778 nan 8.190 nan 0.000 0.457 197 K N 4.702 125.094 120.400 -0.013 0.000 2.358 197 K HA 0.635 4.956 4.320 0.001 0.000 0.260 197 K C -1.532 175.049 176.600 -0.032 0.000 0.956 197 K CA -0.569 55.743 56.287 0.041 0.000 0.834 197 K CB 1.136 33.721 32.500 0.142 0.000 1.102 197 K HN 0.607 nan 8.250 nan 0.000 0.431 198 L N 4.429 125.597 121.223 -0.092 0.000 2.307 198 L HA 0.546 4.887 4.340 0.001 0.000 0.284 198 L C -0.354 176.547 176.870 0.051 0.000 1.023 198 L CA -0.730 54.072 54.840 -0.064 0.000 0.810 198 L CB 1.620 43.618 42.059 -0.101 0.000 1.231 198 L HN 0.595 nan 8.230 nan 0.000 0.423 199 K N 3.522 123.902 120.400 -0.034 0.000 2.533 199 K HA 0.630 4.951 4.320 0.001 0.000 0.272 199 K C -1.512 174.992 176.600 -0.159 0.000 0.985 199 K CA -0.844 55.432 56.287 -0.019 0.000 0.876 199 K CB 2.868 35.364 32.500 -0.006 0.000 1.452 199 K HN 0.387 nan 8.250 nan 0.000 0.439 200 L N 3.644 124.792 121.223 -0.126 0.000 2.287 200 L HA 0.546 4.887 4.340 0.001 0.000 0.287 200 L C -0.241 176.573 176.870 -0.093 0.000 1.022 200 L CA -0.835 53.907 54.840 -0.164 0.000 0.814 200 L CB 0.780 42.752 42.059 -0.144 0.000 1.217 200 L HN 0.547 nan 8.230 nan 0.000 0.420 201 I N 1.117 121.624 120.570 -0.105 0.000 2.693 201 I HA 0.668 4.839 4.170 0.001 0.000 0.303 201 I C -2.611 173.453 176.117 -0.089 0.000 1.025 201 I CA -2.893 58.352 61.300 -0.091 0.000 1.086 201 I CB 1.898 39.831 38.000 -0.113 0.000 1.268 201 I HN 0.267 nan 8.210 nan 0.000 0.440 202 P HA 0.144 nan 4.420 nan 0.000 0.271 202 P C -1.297 175.977 177.300 -0.042 0.000 1.216 202 P CA 0.183 63.247 63.100 -0.060 0.000 0.776 202 P CB 0.419 32.090 31.700 -0.048 0.000 0.881 203 D N 3.059 123.438 120.400 -0.036 0.000 2.602 203 D HA 0.216 4.857 4.640 0.001 0.000 0.245 203 D C -1.958 174.332 176.300 -0.017 0.000 1.325 203 D CA -1.702 52.285 54.000 -0.021 0.000 0.952 203 D CB 1.464 42.254 40.800 -0.015 0.000 1.317 203 D HN 0.067 nan 8.370 nan 0.000 0.577 204 P HA 0.009 nan 4.420 nan 0.000 0.203 204 P C 0.797 178.091 177.300 -0.009 0.000 1.202 204 P CA 0.584 63.677 63.100 -0.011 0.000 0.917 204 P CB 0.284 31.979 31.700 -0.008 0.000 0.750 205 K N 0.382 120.778 120.400 -0.006 0.000 2.668 205 K HA 0.039 4.360 4.320 0.001 0.000 0.204 205 K C 0.201 176.797 176.600 -0.006 0.000 1.016 205 K CA 0.408 56.691 56.287 -0.006 0.000 1.131 205 K CB -0.769 31.729 32.500 -0.004 0.000 0.891 205 K HN 0.030 nan 8.250 nan 0.000 0.499 206 S N 1.062 116.759 115.700 -0.006 0.000 3.559 206 S HA -0.144 4.326 4.470 0.001 0.000 0.369 206 S C 0.598 175.202 174.600 0.006 0.000 0.987 206 S CA 0.800 58.998 58.200 -0.004 0.000 1.187 206 S CB -0.797 62.394 63.200 -0.014 0.000 0.914 206 S HN 0.576 nan 8.310 nan 0.000 0.480 207 E N 0.270 120.477 120.200 0.011 0.000 2.427 207 E HA -0.001 4.350 4.350 0.001 0.000 0.196 207 E C 1.879 178.503 176.600 0.040 0.000 1.028 207 E CA 0.955 57.366 56.400 0.019 0.000 0.864 207 E CB -0.149 29.561 29.700 0.016 0.000 0.813 207 E HN 0.607 nan 8.360 nan 0.000 0.514 208 S N 0.304 116.041 115.700 0.061 0.000 2.486 208 S HA -0.018 4.453 4.470 0.001 0.000 0.220 208 S C 0.938 175.637 174.600 0.165 0.000 1.011 208 S CA -0.230 58.049 58.200 0.131 0.000 0.921 208 S CB 0.071 63.353 63.200 0.137 0.000 0.785 208 S HN 0.073 nan 8.310 nan 0.000 0.517 209 K N 1.815 122.271 120.400 0.093 0.000 2.548 209 K HA -0.096 4.225 4.320 0.001 0.000 0.277 209 K C -0.685 175.951 176.600 0.060 0.000 1.001 209 K CA 0.946 57.276 56.287 0.073 0.000 1.102 209 K CB 0.081 32.596 32.500 0.024 0.000 0.848 209 K HN 0.419 nan 8.250 nan 0.000 0.487 210 Q N 3.334 123.169 119.800 0.058 0.000 2.315 210 Q HA 0.304 4.645 4.340 0.001 0.000 0.273 210 Q C -1.360 174.632 176.000 -0.015 0.000 1.053 210 Q CA -0.953 54.870 55.803 0.033 0.000 0.817 210 Q CB 2.457 31.200 28.738 0.009 0.000 1.326 210 Q HN 0.501 nan 8.270 nan 0.000 0.423 211 K N 0.576 121.024 120.400 0.079 0.000 2.340 211 K HA 0.579 4.900 4.320 0.001 0.000 0.244 211 K C -0.223 176.507 176.600 0.217 0.000 0.973 211 K CA -0.668 55.667 56.287 0.080 0.000 0.828 211 K CB 1.911 34.445 32.500 0.056 0.000 1.226 211 K HN 0.673 nan 8.250 nan 0.000 0.437 212 T N -1.582 113.055 114.554 0.138 0.000 2.884 212 T HA 0.361 4.712 4.350 0.001 0.000 0.277 212 T C 0.151 174.945 174.700 0.156 0.000 0.976 212 T CA -0.906 61.312 62.100 0.198 0.000 0.956 212 T CB 0.763 69.509 68.868 -0.204 0.000 1.113 212 T HN 0.317 nan 8.240 nan 0.000 0.554 213 K N 0.299 120.828 120.400 0.214 0.000 2.149 213 K HA 0.378 4.699 4.320 0.001 0.000 0.245 213 K C -0.021 176.773 176.600 0.323 0.000 1.024 213 K CA -0.475 55.921 56.287 0.181 0.000 0.899 213 K CB 0.273 32.871 32.500 0.164 0.000 1.038 213 K HN 0.559 nan 8.250 nan 0.000 0.496 214 T N 1.877 116.543 114.554 0.187 0.000 2.799 214 T HA 0.309 4.660 4.350 0.001 0.000 0.286 214 T C -0.035 174.801 174.700 0.227 0.000 0.973 214 T CA -0.582 61.690 62.100 0.286 0.000 1.035 214 T CB 0.447 69.341 68.868 0.044 0.000 0.932 214 T HN 0.226 nan 8.240 nan 0.000 0.469 215 I N 3.681 124.420 120.570 0.281 0.000 2.321 215 I HA 0.297 4.468 4.170 0.001 0.000 0.291 215 I C 0.591 176.775 176.117 0.112 0.000 0.998 215 I CA -0.727 60.630 61.300 0.094 0.000 1.227 215 I CB 1.019 38.966 38.000 -0.088 0.000 1.368 215 I HN 0.491 nan 8.210 nan 0.000 0.466 216 K N 4.296 124.744 120.400 0.079 0.000 2.298 216 K HA 0.253 4.573 4.320 0.001 0.000 0.280 216 K C 0.147 176.803 176.600 0.092 0.000 1.032 216 K CA -0.291 56.067 56.287 0.118 0.000 0.958 216 K CB 0.607 33.164 32.500 0.096 0.000 0.978 216 K HN 0.711 nan 8.250 nan 0.000 0.472 217 C N 2.033 121.406 119.300 0.120 0.000 3.514 217 C HA -0.136 4.325 4.460 0.001 0.000 0.286 217 C C 0.272 175.287 174.990 0.043 0.000 1.302 217 C CA 0.270 59.336 59.018 0.081 0.000 2.239 217 C CB -2.710 25.073 27.740 0.070 0.000 1.429 217 C HN 0.757 nan 8.230 nan 0.000 0.565 218 S N -0.323 115.398 115.700 0.036 0.000 2.543 218 S HA 0.714 5.185 4.470 0.001 0.000 0.271 218 S C -0.072 174.524 174.600 -0.007 0.000 1.148 218 S CA -0.823 57.374 58.200 -0.005 0.000 0.914 218 S CB 0.963 64.133 63.200 -0.050 0.000 1.096 218 S HN 0.461 nan 8.310 nan 0.000 0.471 219 L N 3.651 124.866 121.223 -0.013 0.000 2.769 219 L HA 0.473 4.814 4.340 0.001 0.000 0.240 219 L C 0.231 177.089 176.870 -0.020 0.000 1.163 219 L CA -0.026 54.809 54.840 -0.008 0.000 0.962 219 L CB 0.024 42.081 42.059 -0.003 0.000 1.258 219 L HN 0.554 nan 8.230 nan 0.000 0.513 220 N N 0.892 119.562 118.700 -0.050 0.000 2.673 220 N HA 0.200 4.941 4.740 0.001 0.000 0.265 220 N C -2.650 172.773 175.510 -0.146 0.000 1.709 220 N CA -0.597 52.419 53.050 -0.056 0.000 0.792 220 N CB 1.450 39.920 38.487 -0.028 0.000 1.286 220 N HN 0.000 nan 8.380 nan 0.000 0.506 221 P HA 0.114 nan 4.420 nan 0.000 0.271 221 P C -0.548 176.370 177.300 -0.638 0.000 1.218 221 P CA 0.172 62.908 63.100 -0.607 0.000 0.780 221 P CB 1.562 32.613 31.700 -1.082 0.000 0.901 222 E N 2.396 122.285 120.200 -0.519 0.000 2.185 222 E HA 0.188 4.539 4.350 0.001 0.000 0.261 222 E C -0.145 176.324 176.600 -0.219 0.000 0.879 222 E CA -0.570 55.676 56.400 -0.257 0.000 0.756 222 E CB 0.756 30.394 29.700 -0.103 0.000 1.152 222 E HN 0.448 nan 8.360 nan 0.000 0.416 223 W N 2.537 123.892 121.300 0.092 0.000 2.728 223 W HA 0.122 4.782 4.660 0.001 0.000 0.270 223 W C 0.117 176.682 176.519 0.077 0.000 1.150 223 W CA -0.134 57.270 57.345 0.100 0.000 1.518 223 W CB -0.003 29.547 29.460 0.150 0.000 1.069 223 W HN 0.539 nan 8.180 nan 0.000 0.590 224 N N 2.298 121.201 118.700 0.339 0.000 2.642 224 N HA -0.186 4.555 4.740 0.001 0.000 0.269 224 N C -0.824 174.778 175.510 0.154 0.000 1.073 224 N CA 1.214 54.378 53.050 0.192 0.000 0.748 224 N CB -1.385 37.164 38.487 0.104 0.000 0.894 224 N HN 0.402 nan 8.380 nan 0.000 0.548 225 E N -0.107 120.205 120.200 0.187 0.000 2.266 225 E HA 0.442 4.793 4.350 0.001 0.000 0.268 225 E C -0.466 176.109 176.600 -0.042 0.000 0.879 225 E CA -0.647 55.759 56.400 0.011 0.000 0.762 225 E CB 1.667 31.363 29.700 -0.007 0.000 1.199 225 E HN 0.036 nan 8.360 nan 0.000 0.422 226 T N 1.815 116.198 114.554 -0.284 0.000 2.925 226 T HA 0.613 4.964 4.350 0.001 0.000 0.285 226 T C -0.892 173.489 174.700 -0.531 0.000 1.021 226 T CA -0.480 61.515 62.100 -0.174 0.000 1.042 226 T CB 0.426 69.238 68.868 -0.094 0.000 1.037 226 T HN 0.211 nan 8.240 nan 0.000 0.481 227 F N 0.722 120.654 119.950 -0.029 0.000 2.578 227 F HA 0.585 5.112 4.527 0.001 0.000 0.311 227 F C 0.343 176.088 175.800 -0.091 0.000 1.094 227 F CA -1.141 56.805 58.000 -0.091 0.000 0.923 227 F CB 1.904 40.869 39.000 -0.060 0.000 1.230 227 F HN 0.175 nan 8.300 nan 0.000 0.450 228 R N 1.765 122.230 120.500 -0.059 0.000 2.562 228 R HA 0.679 5.020 4.340 0.001 0.000 0.298 228 R C -1.891 174.266 176.300 -0.238 0.000 0.961 228 R CA -0.797 55.273 56.100 -0.050 0.000 0.881 228 R CB 1.915 32.185 30.300 -0.051 0.000 1.159 228 R HN 0.457 nan 8.270 nan 0.000 0.450 229 F N 1.113 121.074 119.950 0.018 0.000 2.493 229 F HA 0.208 4.735 4.527 0.001 0.000 0.329 229 F C 0.217 176.018 175.800 0.002 0.000 1.126 229 F CA -0.933 57.073 58.000 0.010 0.000 0.937 229 F CB 2.034 41.032 39.000 -0.003 0.000 1.146 229 F HN 0.246 nan 8.300 nan 0.000 0.442 230 Q N 4.190 124.078 119.800 0.147 0.000 2.361 230 Q HA 0.430 4.770 4.340 0.001 0.000 0.250 230 Q C -1.055 175.004 176.000 0.098 0.000 1.023 230 Q CA 0.092 55.949 55.803 0.091 0.000 0.915 230 Q CB 0.354 29.120 28.738 0.048 0.000 1.238 230 Q HN 0.676 nan 8.270 nan 0.000 0.451 231 L N 2.993 124.265 121.223 0.081 0.000 2.479 231 L HA 0.440 4.781 4.340 0.001 0.000 0.248 231 L C 0.583 177.475 176.870 0.037 0.000 1.205 231 L CA -0.321 54.551 54.840 0.055 0.000 0.817 231 L CB 0.574 42.656 42.059 0.038 0.000 1.162 231 L HN 0.647 nan 8.230 nan 0.000 0.486 232 K N -0.545 119.870 120.400 0.025 0.000 2.234 232 K HA 0.249 4.570 4.320 0.001 0.000 0.263 232 K C 0.445 177.052 176.600 0.011 0.000 1.006 232 K CA -0.962 55.336 56.287 0.018 0.000 0.854 232 K CB 0.903 33.414 32.500 0.017 0.000 1.497 232 K HN 0.253 nan 8.250 nan 0.000 0.417 233 E N 1.157 121.363 120.200 0.009 0.000 2.015 233 E HA -0.137 4.214 4.350 0.001 0.000 0.191 233 E C 1.892 178.493 176.600 0.002 0.000 0.991 233 E CA 2.153 58.556 56.400 0.006 0.000 0.802 233 E CB -0.369 29.334 29.700 0.005 0.000 0.759 233 E HN 0.664 nan 8.360 nan 0.000 0.447 234 S N 1.738 117.439 115.700 0.002 0.000 2.380 234 S HA -0.214 4.257 4.470 0.001 0.000 0.229 234 S C 1.450 176.046 174.600 -0.007 0.000 1.043 234 S CA 1.628 59.827 58.200 -0.002 0.000 1.038 234 S CB -0.504 62.695 63.200 -0.001 0.000 0.872 234 S HN 0.122 nan 8.310 nan 0.000 0.456 235 D N 1.815 122.211 120.400 -0.006 0.000 2.354 235 D HA -0.051 4.590 4.640 0.001 0.000 0.216 235 D C 1.564 177.853 176.300 -0.019 0.000 0.970 235 D CA 0.854 54.844 54.000 -0.016 0.000 0.905 235 D CB -0.255 40.537 40.800 -0.013 0.000 0.903 235 D HN 0.621 nan 8.370 nan 0.000 0.508 236 K N 0.318 120.711 120.400 -0.011 0.000 2.439 236 K HA -0.051 4.270 4.320 0.001 0.000 0.197 236 K C 0.603 177.195 176.600 -0.012 0.000 1.041 236 K CA 0.592 56.873 56.287 -0.009 0.000 0.970 236 K CB 0.356 32.854 32.500 -0.003 0.000 0.773 236 K HN 0.080 nan 8.250 nan 0.000 0.479 237 D N 0.341 120.731 120.400 -0.016 0.000 2.402 237 D HA 0.083 4.724 4.640 0.001 0.000 0.216 237 D C 0.174 176.456 176.300 -0.029 0.000 1.128 237 D CA 0.176 54.166 54.000 -0.018 0.000 0.833 237 D CB 0.609 41.401 40.800 -0.014 0.000 0.971 237 D HN 0.095 nan 8.370 nan 0.000 0.503 238 R N 0.118 120.595 120.500 -0.038 0.000 2.875 238 R HA 0.657 4.998 4.340 0.001 0.000 0.251 238 R C 0.113 176.371 176.300 -0.069 0.000 1.123 238 R CA -0.700 55.366 56.100 -0.057 0.000 1.064 238 R CB 2.068 32.331 30.300 -0.061 0.000 1.205 238 R HN -0.213 nan 8.270 nan 0.000 0.503 239 R N 0.571 121.015 120.500 -0.094 0.000 2.740 239 R HA 0.339 4.680 4.340 0.001 0.000 0.282 239 R C -1.094 175.130 176.300 -0.128 0.000 0.969 239 R CA -1.153 54.887 56.100 -0.100 0.000 0.918 239 R CB 1.486 31.711 30.300 -0.125 0.000 1.175 239 R HN 0.236 nan 8.270 nan 0.000 0.464 240 L N 1.572 122.731 121.223 -0.107 0.000 2.315 240 L HA 0.245 4.585 4.340 0.001 0.000 0.283 240 L C -0.310 176.491 176.870 -0.115 0.000 1.089 240 L CA 0.538 55.282 54.840 -0.161 0.000 0.833 240 L CB 1.267 43.254 42.059 -0.120 0.000 1.170 240 L HN 0.552 nan 8.230 nan 0.000 0.442 241 S N 4.866 120.478 115.700 -0.146 0.000 2.429 241 S HA 0.664 5.135 4.470 0.001 0.000 0.302 241 S C -0.772 173.781 174.600 -0.077 0.000 1.115 241 S CA -0.651 57.484 58.200 -0.109 0.000 1.095 241 S CB 0.697 63.842 63.200 -0.092 0.000 0.987 241 S HN 0.489 nan 8.310 nan 0.000 0.474 242 V N 6.126 126.005 119.914 -0.059 0.000 2.350 242 V HA 0.502 4.623 4.120 0.001 0.000 0.285 242 V C -0.336 175.758 176.094 0.001 0.000 1.014 242 V CA -0.576 61.697 62.300 -0.044 0.000 0.831 242 V CB 1.170 32.971 31.823 -0.036 0.000 1.000 242 V HN 0.890 nan 8.190 nan 0.000 0.433 243 E N 4.976 125.206 120.200 0.050 0.000 2.210 243 E HA 0.593 4.944 4.350 0.001 0.000 0.266 243 E C -1.126 175.467 176.600 -0.012 0.000 0.883 243 E CA -0.719 55.741 56.400 0.100 0.000 0.761 243 E CB 3.028 32.969 29.700 0.402 0.000 1.156 243 E HN 0.527 nan 8.360 nan 0.000 0.412 244 I N 2.235 122.648 120.570 -0.262 0.000 2.353 244 I HA 0.350 4.520 4.170 0.001 0.000 0.293 244 I C -0.777 174.994 176.117 -0.576 0.000 0.992 244 I CA -0.513 60.609 61.300 -0.296 0.000 1.268 244 I CB 0.651 38.536 38.000 -0.191 0.000 1.387 244 I HN 0.384 nan 8.210 nan 0.000 0.478 245 W N 3.742 124.702 121.300 -0.566 0.000 2.864 245 W HA 0.306 4.966 4.660 0.001 0.000 0.343 245 W C -0.522 175.789 176.519 -0.348 0.000 1.109 245 W CA -0.530 56.502 57.345 -0.522 0.000 1.192 245 W CB 1.175 30.251 29.460 -0.640 0.000 1.426 245 W HN 0.322 nan 8.180 nan 0.000 0.529 246 D N 1.470 121.960 120.400 0.150 0.000 2.317 246 D HA 0.116 4.757 4.640 0.001 0.000 0.234 246 D C -0.855 175.694 176.300 0.415 0.000 1.112 246 D CA -0.508 53.638 54.000 0.243 0.000 0.840 246 D CB 0.516 41.390 40.800 0.124 0.000 1.078 246 D HN 0.313 nan 8.370 nan 0.000 0.486 247 W N 4.637 126.188 121.300 0.418 0.000 2.253 247 W HA 0.341 5.001 4.660 0.001 0.000 0.322 247 W C -0.979 175.670 176.519 0.217 0.000 1.342 247 W CA -0.097 57.475 57.345 0.379 0.000 1.218 247 W CB 0.599 30.248 29.460 0.316 0.000 1.205 247 W HN 0.279 nan 8.180 nan 0.000 0.551 248 D N 5.367 125.264 120.400 -0.840 0.000 2.619 248 D HA 0.082 4.723 4.640 0.001 0.000 0.241 248 D C 0.477 176.053 176.300 -1.206 0.000 1.087 248 D CA -0.558 52.900 54.000 -0.903 0.000 0.851 248 D CB 2.315 42.910 40.800 -0.341 0.000 1.474 248 D HN 0.463 nan 8.370 nan 0.000 0.478 249 L N 1.898 122.512 121.223 -1.014 0.000 2.068 249 L HA -0.010 4.331 4.340 0.001 0.000 0.204 249 L C 1.617 178.362 176.870 -0.208 0.000 1.076 249 L CA 1.689 56.235 54.840 -0.491 0.000 0.753 249 L CB -0.380 41.555 42.059 -0.206 0.000 0.910 249 L HN 0.544 nan 8.230 nan 0.000 0.439 250 T N -2.135 112.310 114.554 -0.183 0.000 3.260 250 T HA 0.532 4.883 4.350 0.001 0.000 0.254 250 T C 0.002 174.653 174.700 -0.081 0.000 0.951 250 T CA 0.133 62.177 62.100 -0.092 0.000 0.918 250 T CB -0.914 67.918 68.868 -0.061 0.000 1.098 250 T HN 0.505 nan 8.240 nan 0.000 0.563 251 S N -0.442 115.198 115.700 -0.100 0.000 2.686 251 S HA 0.449 4.919 4.470 0.001 0.000 0.273 251 S C -1.050 173.524 174.600 -0.043 0.000 1.060 251 S CA -1.426 56.741 58.200 -0.055 0.000 0.845 251 S CB 0.836 64.010 63.200 -0.043 0.000 1.086 251 S HN 0.235 nan 8.310 nan 0.000 0.461 252 R N 1.834 122.339 120.500 0.008 0.000 2.583 252 R HA 0.156 4.497 4.340 0.001 0.000 0.274 252 R C 0.049 176.406 176.300 0.096 0.000 0.998 252 R CA 0.103 56.234 56.100 0.051 0.000 1.081 252 R CB -0.543 29.807 30.300 0.083 0.000 0.940 252 R HN 0.668 nan 8.270 nan 0.000 0.413 253 N N 1.995 120.781 118.700 0.143 0.000 2.416 253 N HA -0.004 4.736 4.740 0.001 0.000 0.246 253 N C -0.398 175.388 175.510 0.460 0.000 1.260 253 N CA 0.414 53.630 53.050 0.277 0.000 0.897 253 N CB 0.482 39.216 38.487 0.410 0.000 1.110 253 N HN 0.301 nan 8.380 nan 0.000 0.439 254 D N 0.457 121.082 120.400 0.375 0.000 2.163 254 D HA 0.151 4.792 4.640 0.001 0.000 0.248 254 D C -0.140 176.185 176.300 0.042 0.000 1.035 254 D CA -0.391 53.763 54.000 0.256 0.000 0.872 254 D CB 0.880 41.740 40.800 0.099 0.000 1.183 254 D HN 0.295 nan 8.370 nan 0.000 0.445 255 F N 1.401 121.076 119.950 -0.459 0.000 2.471 255 F HA 0.102 4.629 4.527 0.001 0.000 0.353 255 F C 1.015 176.491 175.800 -0.539 0.000 1.113 255 F CA 0.292 57.641 58.000 -1.085 0.000 1.262 255 F CB 0.636 39.044 39.000 -0.987 0.000 1.146 255 F HN 0.276 nan 8.300 nan 0.000 0.578 256 M N 3.513 122.131 119.600 -1.637 0.000 2.532 256 M HA 0.359 4.839 4.480 0.001 0.000 0.244 256 M C 0.463 176.173 176.300 -0.983 0.000 1.390 256 M CA 0.355 55.089 55.300 -0.943 0.000 1.132 256 M CB 0.976 33.274 32.600 -0.503 0.000 1.466 256 M HN 0.689 nan 8.290 nan 0.000 0.550 257 G N -0.080 107.862 108.800 -1.431 0.000 2.596 257 G HA2 0.455 4.415 3.960 0.001 0.000 0.296 257 G HA3 0.455 4.415 3.960 0.001 0.000 0.296 257 G C -1.904 172.831 174.900 -0.274 0.000 1.513 257 G CA -0.351 44.408 45.100 -0.567 0.000 0.851 257 G HN -0.000 nan 8.290 nan 0.000 0.548 258 S N -0.704 115.087 115.700 0.152 0.000 2.661 258 S HA 0.929 5.400 4.470 0.001 0.000 0.285 258 S C -1.640 172.998 174.600 0.063 0.000 1.138 258 S CA -0.550 57.761 58.200 0.186 0.000 0.855 258 S CB 1.889 65.294 63.200 0.343 0.000 1.136 258 S HN 1.769 nan 8.310 nan 0.000 0.484 259 L N 1.791 123.002 121.223 -0.020 0.000 2.794 259 L HA 0.784 5.125 4.340 0.001 0.000 0.261 259 L C -1.634 175.076 176.870 -0.266 0.000 0.989 259 L CA 0.243 54.992 54.840 -0.151 0.000 0.900 259 L CB 1.649 43.612 42.059 -0.159 0.000 1.473 259 L HN 0.949 nan 8.230 nan 0.000 0.414 260 S N 1.021 116.429 115.700 -0.486 0.000 2.537 260 S HA 0.843 5.313 4.470 0.001 0.000 0.271 260 S C -1.512 172.670 174.600 -0.697 0.000 1.148 260 S CA -0.620 57.314 58.200 -0.443 0.000 0.868 260 S CB 1.223 64.263 63.200 -0.265 0.000 1.115 260 S HN 0.422 nan 8.310 nan 0.000 0.461 261 F N 0.805 120.658 119.950 -0.161 0.000 2.540 261 F HA 0.701 5.229 4.527 0.001 0.000 0.317 261 F C 0.983 176.712 175.800 -0.117 0.000 1.104 261 F CA -0.498 57.420 58.000 -0.137 0.000 0.913 261 F CB 2.074 40.969 39.000 -0.174 0.000 1.170 261 F HN 0.983 nan 8.300 nan 0.000 0.450 262 G N 2.887 111.736 108.800 0.081 0.000 2.361 262 G HA2 0.273 4.233 3.960 0.001 0.000 0.260 262 G HA3 0.273 4.233 3.960 0.001 0.000 0.260 262 G C 0.931 175.847 174.900 0.027 0.000 1.261 262 G CA -0.304 44.811 45.100 0.024 0.000 0.897 262 G HN 0.855 nan 8.290 nan 0.000 0.499 263 I N 1.948 122.512 120.570 -0.010 0.000 2.361 263 I HA -0.208 3.963 4.170 0.001 0.000 0.251 263 I C 2.880 178.994 176.117 -0.005 0.000 1.133 263 I CA 1.340 62.628 61.300 -0.021 0.000 1.413 263 I CB 0.032 38.006 38.000 -0.044 0.000 1.073 263 I HN 0.579 nan 8.210 nan 0.000 0.424 264 S N 0.589 116.290 115.700 0.001 0.000 2.382 264 S HA -0.198 4.273 4.470 0.001 0.000 0.228 264 S C 1.810 176.421 174.600 0.018 0.000 1.027 264 S CA 1.482 59.687 58.200 0.008 0.000 0.991 264 S CB -0.151 63.053 63.200 0.007 0.000 0.823 264 S HN 0.476 nan 8.310 nan 0.000 0.469 265 E N 0.335 120.552 120.200 0.029 0.000 2.216 265 E HA 0.058 4.409 4.350 0.001 0.000 0.192 265 E C 1.985 178.609 176.600 0.039 0.000 0.988 265 E CA 0.524 56.950 56.400 0.044 0.000 0.834 265 E CB -0.105 29.636 29.700 0.069 0.000 0.772 265 E HN 0.479 nan 8.360 nan 0.000 0.479 266 L N 0.893 122.131 121.223 0.024 0.000 2.156 266 L HA -0.169 4.171 4.340 0.001 0.000 0.208 266 L C 2.337 179.214 176.870 0.012 0.000 1.095 266 L CA 1.022 55.861 54.840 -0.002 0.000 0.770 266 L CB -0.248 41.785 42.059 -0.044 0.000 0.914 266 L HN 0.137 nan 8.230 nan 0.000 0.439 267 Q N -0.000 119.809 119.800 0.015 0.000 2.291 267 Q HA -0.190 4.151 4.340 0.001 0.000 0.206 267 Q C 1.865 177.878 176.000 0.022 0.000 0.976 267 Q CA 1.131 56.947 55.803 0.020 0.000 0.875 267 Q CB 0.075 28.823 28.738 0.016 0.000 0.927 267 Q HN 0.504 nan 8.270 nan 0.000 0.450 268 K N -0.670 119.744 120.400 0.024 0.000 2.284 268 K HA 0.240 4.561 4.320 0.001 0.000 0.198 268 K C 0.115 176.731 176.600 0.027 0.000 1.048 268 K CA 0.519 56.821 56.287 0.025 0.000 0.987 268 K CB 0.889 33.406 32.500 0.027 0.000 0.800 268 K HN -0.011 nan 8.250 nan 0.000 0.486 269 A N 0.932 123.770 122.820 0.030 0.000 2.530 269 A HA 0.501 4.822 4.320 0.001 0.000 0.297 269 A C -0.306 177.294 177.584 0.026 0.000 1.059 269 A CA -0.664 51.391 52.037 0.031 0.000 0.782 269 A CB 0.799 19.823 19.000 0.039 0.000 1.301 269 A HN 0.153 nan 8.150 nan 0.000 0.394 270 G N 0.168 108.986 108.800 0.030 0.000 2.651 270 G HA2 0.658 4.619 3.960 0.001 0.000 0.260 270 G HA3 0.658 4.619 3.960 0.001 0.000 0.260 270 G C 0.148 175.045 174.900 -0.005 0.000 1.216 270 G CA 0.250 45.362 45.100 0.020 0.000 0.913 270 G HN 2.080 nan 8.290 nan 0.000 0.535 271 V N -2.295 117.575 119.914 -0.073 0.000 2.823 271 V HA 0.808 4.929 4.120 0.001 0.000 0.312 271 V C -1.387 174.710 176.094 0.005 0.000 1.072 271 V CA -1.084 61.200 62.300 -0.027 0.000 0.937 271 V CB 2.288 34.010 31.823 -0.167 0.000 1.013 271 V HN 0.638 nan 8.190 nan 0.000 0.430 272 D N 1.530 121.970 120.400 0.066 0.000 2.318 272 D HA 0.686 5.327 4.640 0.001 0.000 0.233 272 D C -0.162 176.056 176.300 -0.138 0.000 1.348 272 D CA 0.990 55.001 54.000 0.017 0.000 0.983 272 D CB 1.089 41.942 40.800 0.090 0.000 1.416 272 D HN 1.368 nan 8.370 nan 0.000 0.558 273 G N 1.405 109.868 108.800 -0.562 0.000 2.335 273 G HA2 0.276 4.237 3.960 0.001 0.000 0.291 273 G HA3 0.276 4.237 3.960 0.001 0.000 0.291 273 G C -1.629 172.525 174.900 -1.243 0.000 1.261 273 G CA -0.985 43.546 45.100 -0.950 0.000 0.871 273 G HN 0.131 nan 8.290 nan 0.000 0.491 274 W N -0.174 120.724 121.300 -0.669 0.000 2.376 274 W HA 0.725 5.385 4.660 0.001 0.000 0.322 274 W C -0.668 175.479 176.519 -0.619 0.000 1.160 274 W CA -0.250 56.875 57.345 -0.367 0.000 1.218 274 W CB 1.162 30.564 29.460 -0.096 0.000 1.205 274 W HN 0.254 nan 8.180 nan 0.000 0.559 275 F N 2.039 122.157 119.950 0.280 0.000 2.540 275 F HA 0.304 4.832 4.527 0.001 0.000 0.317 275 F C 0.284 176.190 175.800 0.176 0.000 1.104 275 F CA -1.626 56.488 58.000 0.190 0.000 0.913 275 F CB 1.542 40.642 39.000 0.167 0.000 1.170 275 F HN 0.114 nan 8.300 nan 0.000 0.450 276 K N 3.646 124.191 120.400 0.242 0.000 2.368 276 K HA 0.384 4.705 4.320 0.001 0.000 0.282 276 K C -0.871 175.821 176.600 0.153 0.000 1.035 276 K CA -0.269 56.109 56.287 0.152 0.000 0.973 276 K CB 0.510 33.060 32.500 0.083 0.000 0.957 276 K HN 0.697 nan 8.250 nan 0.000 0.474 277 L N 5.847 127.140 121.223 0.118 0.000 2.349 277 L HA 0.266 4.607 4.340 0.001 0.000 0.275 277 L C 0.032 176.946 176.870 0.073 0.000 1.115 277 L CA -0.487 54.405 54.840 0.087 0.000 0.820 277 L CB 0.618 42.706 42.059 0.048 0.000 1.135 277 L HN 0.550 nan 8.230 nan 0.000 0.445 278 L N 1.285 122.563 121.223 0.093 0.000 2.335 278 L HA 0.517 4.857 4.340 0.001 0.000 0.268 278 L C 0.563 177.539 176.870 0.177 0.000 1.016 278 L CA -0.793 54.110 54.840 0.106 0.000 0.805 278 L CB 1.729 43.853 42.059 0.110 0.000 1.311 278 L HN 0.669 nan 8.230 nan 0.000 0.456 279 S N -0.939 114.847 115.700 0.143 0.000 2.600 279 S HA 0.014 4.485 4.470 0.001 0.000 0.265 279 S C 0.672 175.263 174.600 -0.015 0.000 1.325 279 S CA -0.286 58.000 58.200 0.143 0.000 1.002 279 S CB 1.162 64.388 63.200 0.043 0.000 0.921 279 S HN 0.745 nan 8.310 nan 0.000 0.554 280 Q N 0.764 120.234 119.800 -0.550 0.000 2.077 280 Q HA -0.242 4.098 4.340 0.001 0.000 0.206 280 Q C 1.844 177.659 176.000 -0.309 0.000 0.989 280 Q CA 2.197 57.518 55.803 -0.802 0.000 0.853 280 Q CB -0.296 27.536 28.738 -1.510 0.000 0.907 280 Q HN 0.915 nan 8.270 nan 0.000 0.418 281 E N 0.038 120.118 120.200 -0.200 0.000 2.106 281 E HA -0.210 4.141 4.350 0.001 0.000 0.192 281 E C 1.879 178.533 176.600 0.090 0.000 0.984 281 E CA 1.213 57.582 56.400 -0.052 0.000 0.806 281 E CB -0.004 29.701 29.700 0.008 0.000 0.750 281 E HN 0.453 nan 8.360 nan 0.000 0.458 282 E N -0.015 120.265 120.200 0.133 0.000 2.107 282 E HA -0.109 4.242 4.350 0.001 0.000 0.191 282 E C 2.019 178.803 176.600 0.307 0.000 0.982 282 E CA 1.022 57.609 56.400 0.312 0.000 0.809 282 E CB -0.083 29.738 29.700 0.202 0.000 0.756 282 E HN 0.259 nan 8.360 nan 0.000 0.459 283 G N 0.383 109.252 108.800 0.116 0.000 2.598 283 G HA2 -0.198 3.763 3.960 0.001 0.000 0.215 283 G HA3 -0.198 3.763 3.960 0.001 0.000 0.215 283 G C 1.005 175.853 174.900 -0.086 0.000 1.131 283 G CA 0.273 45.404 45.100 0.053 0.000 0.785 283 G HN 0.303 nan 8.290 nan 0.000 0.539 284 E N -0.949 119.125 120.200 -0.212 0.000 2.481 284 E HA 0.046 4.397 4.350 0.001 0.000 0.195 284 E C 0.946 177.158 176.600 -0.648 0.000 1.047 284 E CA 0.321 56.457 56.400 -0.440 0.000 0.867 284 E CB 0.108 29.456 29.700 -0.587 0.000 0.858 284 E HN 0.644 nan 8.360 nan 0.000 0.513 285 Y N -1.487 118.630 120.300 -0.305 0.000 2.589 285 Y HA 0.197 4.748 4.550 0.001 0.000 0.271 285 Y C 0.569 175.988 175.900 -0.803 0.000 1.107 285 Y CA -0.130 57.566 58.100 -0.673 0.000 1.273 285 Y CB 0.614 38.409 38.460 -1.109 0.000 1.266 285 Y HN -0.122 nan 8.280 nan 0.000 0.504 286 F N 0.113 120.085 119.950 0.037 0.000 2.782 286 F HA 0.532 5.060 4.527 0.001 0.000 0.366 286 F C -0.803 174.902 175.800 -0.158 0.000 1.171 286 F CA -1.555 56.423 58.000 -0.036 0.000 1.064 286 F CB 0.815 39.821 39.000 0.008 0.000 1.449 286 F HN -0.135 nan 8.300 nan 0.000 0.520 287 N N -1.289 117.480 118.700 0.115 0.000 2.555 287 N HA 0.625 5.366 4.740 0.001 0.000 0.265 287 N C -2.197 173.401 175.510 0.148 0.000 1.135 287 N CA -0.601 52.429 53.050 -0.033 0.000 0.925 287 N CB 1.716 39.899 38.487 -0.506 0.000 1.662 287 N HN 0.404 nan 8.380 nan 0.000 0.489 288 V N 0.000 120.040 119.914 0.210 0.000 2.409 288 V HA 0.000 4.121 4.120 0.001 0.000 0.244 288 V CA 0.000 62.398 62.300 0.163 0.000 1.235 288 V CB 0.000 31.866 31.823 0.072 0.000 1.184 288 V HN 0.000 nan 8.190 nan 0.000 0.556