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_A 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 -0.010 0.000 1.382 157 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 157 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 158 R N 0.213 120.709 120.500 -0.006 0.000 2.152 158 R HA -0.023 4.317 4.340 -0.000 0.000 0.232 158 R C 1.208 177.503 176.300 -0.007 0.000 1.117 158 R CA 0.996 57.092 56.100 -0.007 0.000 0.981 158 R CB -0.089 30.210 30.300 -0.003 0.000 0.870 158 R HN 0.344 nan 8.270 nan 0.000 0.451 159 R N -0.260 120.239 120.500 -0.003 0.000 2.543 159 R HA 0.260 4.600 4.340 -0.000 0.000 0.323 159 R C 0.469 176.768 176.300 -0.002 0.000 1.002 159 R CA 0.404 56.495 56.100 -0.014 0.000 1.106 159 R CB 1.014 31.298 30.300 -0.027 0.000 1.280 159 R HN 0.229 nan 8.270 nan 0.000 0.549 160 G N 2.441 111.246 108.800 0.008 0.000 2.698 160 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.225 160 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.225 160 G C -0.928 174.014 174.900 0.070 0.000 1.345 160 G CA -0.550 44.564 45.100 0.024 0.000 0.871 160 G HN 0.384 nan 8.290 nan 0.000 0.540 161 R N -1.274 119.299 120.500 0.122 0.000 2.808 161 R HA 0.865 5.205 4.340 -0.000 0.000 0.272 161 R C -0.771 175.813 176.300 0.474 0.000 0.995 161 R CA -1.099 55.155 56.100 0.257 0.000 0.917 161 R CB 2.100 32.514 30.300 0.189 0.000 1.217 161 R HN 1.130 nan 8.270 nan 0.000 0.471 162 I N 1.130 122.038 120.570 0.564 0.000 2.647 162 I HA 0.394 4.564 4.170 -0.000 0.000 0.295 162 I C -1.602 174.781 176.117 0.444 0.000 1.078 162 I CA -1.325 60.301 61.300 0.542 0.000 1.048 162 I CB 2.307 40.528 38.000 0.367 0.000 1.239 162 I HN 0.765 nan 8.210 nan 0.000 0.421 163 Y N 8.051 128.345 120.300 -0.009 0.000 2.404 163 Y HA 0.519 5.069 4.550 -0.000 0.000 0.344 163 Y C -0.808 175.066 175.900 -0.043 0.000 0.970 163 Y CA -0.489 57.375 58.100 -0.393 0.000 1.180 163 Y CB 0.518 38.335 38.460 -1.072 0.000 1.138 163 Y HN 0.267 nan 8.280 nan 0.000 0.510 164 I N 5.423 125.979 120.570 -0.024 0.000 2.603 164 I HA 0.380 4.550 4.170 -0.000 0.000 0.300 164 I C -0.749 175.350 176.117 -0.030 0.000 1.017 164 I CA -0.897 60.426 61.300 0.039 0.000 1.098 164 I CB 2.067 40.054 38.000 -0.022 0.000 1.279 164 I HN 0.564 nan 8.210 nan 0.000 0.437 165 Q N 3.216 123.017 119.800 0.002 0.000 2.292 165 Q HA 0.762 5.102 4.340 -0.000 0.000 0.270 165 Q C -1.502 174.444 176.000 -0.091 0.000 1.024 165 Q CA -0.597 55.211 55.803 0.007 0.000 0.768 165 Q CB 2.675 31.487 28.738 0.124 0.000 1.250 165 Q HN 0.818 nan 8.270 nan 0.000 0.447 166 A N 3.070 125.787 122.820 -0.172 0.000 2.488 166 A HA 0.728 5.048 4.320 -0.000 0.000 0.295 166 A C -1.822 175.666 177.584 -0.161 0.000 1.045 166 A CA -0.579 51.307 52.037 -0.251 0.000 0.703 166 A CB 0.870 19.635 19.000 -0.391 0.000 1.271 166 A HN 0.926 nan 8.150 nan 0.000 0.400 167 H N -0.644 118.377 119.070 -0.081 0.000 2.990 167 H HA 0.806 5.362 4.556 -0.000 0.000 0.343 167 H C -1.580 173.732 175.328 -0.025 0.000 1.270 167 H CA -1.179 54.836 56.048 -0.055 0.000 1.118 167 H CB 0.832 30.576 29.762 -0.030 0.000 1.861 167 H HN 0.472 nan 8.280 nan 0.000 0.544 168 I N 1.228 121.915 120.570 0.195 0.000 2.406 168 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 168 I C -0.766 175.462 176.117 0.186 0.000 0.999 168 I CA -0.574 60.806 61.300 0.134 0.000 1.124 168 I CB 1.673 39.707 38.000 0.057 0.000 1.289 168 I HN 0.617 nan 8.210 nan 0.000 0.441 169 D N 7.775 128.275 120.400 0.167 0.000 2.461 169 D HA 0.207 4.847 4.640 -0.000 0.000 0.240 169 D C -0.402 175.942 176.300 0.073 0.000 1.094 169 D CA -0.625 53.449 54.000 0.123 0.000 0.868 169 D CB 0.755 41.648 40.800 0.155 0.000 1.062 169 D HN 0.537 nan 8.370 nan 0.000 0.530 170 R N 3.470 124.001 120.500 0.051 0.000 2.788 170 R HA -0.248 4.091 4.340 -0.000 0.000 0.258 170 R C 0.086 176.409 176.300 0.038 0.000 0.895 170 R CA 1.032 57.154 56.100 0.037 0.000 0.702 170 R CB -2.685 27.632 30.300 0.029 0.000 1.661 170 R HN 0.641 nan 8.270 nan 0.000 0.520 171 E N -2.309 117.914 120.200 0.037 0.000 2.971 171 E HA -0.212 4.138 4.350 -0.000 0.000 0.278 171 E C -0.891 175.738 176.600 0.048 0.000 1.009 171 E CA 1.212 57.635 56.400 0.037 0.000 0.862 171 E CB -0.858 28.860 29.700 0.030 0.000 1.436 171 E HN 0.466 nan 8.360 nan 0.000 0.434 172 V N 1.551 121.499 119.914 0.056 0.000 2.488 172 V HA 0.274 4.394 4.120 -0.000 0.000 0.293 172 V C -0.340 175.795 176.094 0.068 0.000 1.027 172 V CA -0.784 61.556 62.300 0.068 0.000 0.862 172 V CB 1.550 33.407 31.823 0.058 0.000 1.008 172 V HN 0.164 nan 8.190 nan 0.000 0.428 173 L N 7.064 128.344 121.223 0.095 0.000 2.313 173 L HA 0.533 4.873 4.340 -0.000 0.000 0.282 173 L C -0.389 176.531 176.870 0.083 0.000 1.092 173 L CA 0.624 55.501 54.840 0.062 0.000 0.831 173 L CB 0.377 42.468 42.059 0.053 0.000 1.159 173 L HN 0.530 nan 8.230 nan 0.000 0.442 174 I N 6.226 126.732 120.570 -0.108 0.000 2.355 174 I HA 0.356 4.526 4.170 -0.000 0.000 0.288 174 I C -0.801 175.215 176.117 -0.169 0.000 0.999 174 I CA -0.677 60.536 61.300 -0.144 0.000 1.163 174 I CB 1.579 39.396 38.000 -0.305 0.000 1.316 174 I HN 0.257 nan 8.210 nan 0.000 0.454 175 V N 7.318 127.265 119.914 0.056 0.000 2.448 175 V HA 0.408 4.528 4.120 -0.000 0.000 0.295 175 V C -0.108 176.096 176.094 0.183 0.000 1.025 175 V CA -0.704 61.642 62.300 0.076 0.000 0.859 175 V CB 2.157 34.062 31.823 0.137 0.000 0.988 175 V HN 0.368 nan 8.190 nan 0.000 0.431 176 V N 5.499 125.481 119.914 0.114 0.000 2.384 176 V HA 0.390 4.510 4.120 -0.000 0.000 0.287 176 V C -0.127 176.078 176.094 0.185 0.000 1.020 176 V CA -0.610 61.790 62.300 0.168 0.000 0.850 176 V CB 1.864 33.760 31.823 0.122 0.000 0.987 176 V HN 0.606 nan 8.190 nan 0.000 0.436 177 V N 6.445 126.513 119.914 0.256 0.000 2.288 177 V HA 0.337 4.457 4.120 -0.000 0.000 0.266 177 V C 1.080 177.359 176.094 0.308 0.000 1.048 177 V CA -0.141 62.294 62.300 0.226 0.000 0.842 177 V CB 0.641 32.544 31.823 0.133 0.000 1.064 177 V HN 0.847 nan 8.190 nan 0.000 0.472 178 R N 2.677 123.347 120.500 0.284 0.000 2.060 178 R HA 0.077 4.417 4.340 -0.000 0.000 0.218 178 R C 0.411 176.905 176.300 0.325 0.000 1.200 178 R CA 1.589 57.827 56.100 0.230 0.000 0.935 178 R CB 0.291 30.630 30.300 0.065 0.000 0.814 178 R HN 0.904 nan 8.270 nan 0.000 0.460 179 D N -1.917 118.659 120.400 0.293 0.000 2.752 179 D HA 0.467 5.107 4.640 -0.000 0.000 0.313 179 D C -1.678 174.872 176.300 0.418 0.000 1.225 179 D CA -0.738 53.440 54.000 0.297 0.000 0.976 179 D CB 1.424 42.309 40.800 0.140 0.000 1.443 179 D HN 0.298 nan 8.370 nan 0.000 0.515 180 A N -0.325 122.689 122.820 0.323 0.000 2.515 180 A HA 0.649 4.969 4.320 -0.000 0.000 0.298 180 A C -1.075 176.671 177.584 0.269 0.000 1.059 180 A CA -0.834 51.452 52.037 0.415 0.000 0.698 180 A CB 1.871 21.113 19.000 0.403 0.000 1.289 180 A HN 0.360 nan 8.150 nan 0.000 0.404 181 K N 1.526 122.079 120.400 0.254 0.000 2.328 181 K HA 0.439 4.759 4.320 -0.000 0.000 0.246 181 K C -0.589 176.030 176.600 0.032 0.000 0.955 181 K CA -0.832 55.501 56.287 0.076 0.000 0.817 181 K CB 1.266 33.726 32.500 -0.067 0.000 1.208 181 K HN 0.759 nan 8.250 nan 0.000 0.432 182 N N 0.727 119.425 118.700 -0.003 0.000 2.705 182 N HA -0.225 4.515 4.740 -0.000 0.000 0.255 182 N C -0.372 175.139 175.510 0.001 0.000 1.008 182 N CA 0.416 53.459 53.050 -0.012 0.000 0.742 182 N CB -1.280 37.188 38.487 -0.033 0.000 0.906 182 N HN 0.306 nan 8.380 nan 0.000 0.541 183 L N 0.091 121.321 121.223 0.011 0.000 2.473 183 L HA 0.200 4.539 4.340 -0.000 0.000 0.268 183 L C 0.942 177.806 176.870 -0.011 0.000 1.215 183 L CA -0.236 54.607 54.840 0.005 0.000 0.823 183 L CB 0.744 42.815 42.059 0.020 0.000 1.099 183 L HN 0.039 nan 8.230 nan 0.000 0.483 184 V N 4.093 123.991 119.914 -0.027 0.000 2.498 184 V HA 0.257 4.377 4.120 -0.000 0.000 0.279 184 V C -1.919 174.163 176.094 -0.020 0.000 1.048 184 V CA -1.479 60.806 62.300 -0.026 0.000 0.967 184 V CB 0.992 32.793 31.823 -0.037 0.000 0.988 184 V HN 0.723 nan 8.190 nan 0.000 0.473 185 P HA 0.091 nan 4.420 nan 0.000 0.265 185 P C -0.128 177.171 177.300 -0.001 0.000 1.193 185 P CA 0.201 63.301 63.100 0.000 0.000 0.765 185 P CB 0.718 32.419 31.700 0.002 0.000 0.823 186 M N 0.212 119.816 119.600 0.008 0.000 2.289 186 M HA 0.217 4.697 4.480 -0.000 0.000 0.335 186 M C -0.260 176.049 176.300 0.015 0.000 0.961 186 M CA 0.246 55.551 55.300 0.008 0.000 1.018 186 M CB 0.248 32.853 32.600 0.008 0.000 1.678 186 M HN 0.244 nan 8.290 nan 0.000 0.589 187 D N 0.212 120.623 120.400 0.019 0.000 2.419 187 D HA 0.385 5.025 4.640 -0.000 0.000 0.234 187 D C -1.865 174.443 176.300 0.013 0.000 1.014 187 D CA -1.379 52.630 54.000 0.016 0.000 0.919 187 D CB 1.867 42.685 40.800 0.029 0.000 1.366 187 D HN -0.191 nan 8.370 nan 0.000 0.490 188 P HA -0.092 nan 4.420 nan 0.000 0.221 188 P C 0.719 178.027 177.300 0.013 0.000 1.145 188 P CA 0.987 64.093 63.100 0.009 0.000 0.795 188 P CB 0.029 31.733 31.700 0.006 0.000 0.775 189 N N -1.648 117.063 118.700 0.018 0.000 2.461 189 N HA 0.027 4.767 4.740 -0.000 0.000 0.188 189 N C 1.092 176.613 175.510 0.018 0.000 1.134 189 N CA 0.566 53.628 53.050 0.021 0.000 0.878 189 N CB -0.471 38.033 38.487 0.029 0.000 0.972 189 N HN 0.043 nan 8.380 nan 0.000 0.456 190 G N 0.125 108.935 108.800 0.016 0.000 2.143 190 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.249 190 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.249 190 G C -0.094 174.815 174.900 0.016 0.000 0.981 190 G CA 0.575 45.682 45.100 0.013 0.000 0.665 190 G HN 0.304 nan 8.290 nan 0.000 0.528 191 L N -1.037 120.201 121.223 0.025 0.000 2.563 191 L HA 0.929 5.269 4.340 -0.000 0.000 0.255 191 L C 0.761 177.658 176.870 0.044 0.000 1.444 191 L CA -0.384 54.475 54.840 0.032 0.000 1.526 191 L CB 1.605 43.688 42.059 0.039 0.000 1.929 191 L HN 0.690 nan 8.230 nan 0.000 0.563 192 S N -2.230 113.510 115.700 0.067 0.000 2.636 192 S HA 0.401 4.871 4.470 -0.000 0.000 0.266 192 S C -2.222 172.472 174.600 0.156 0.000 1.147 192 S CA -0.918 57.341 58.200 0.098 0.000 0.815 192 S CB 1.938 65.181 63.200 0.072 0.000 1.119 192 S HN 0.505 nan 8.310 nan 0.000 0.470 193 D N 1.890 122.436 120.400 0.244 0.000 2.441 193 D HA 0.379 5.019 4.640 -0.000 0.000 0.287 193 D C -2.905 173.650 176.300 0.425 0.000 1.198 193 D CA -1.021 53.188 54.000 0.349 0.000 0.894 193 D CB 1.213 42.343 40.800 0.549 0.000 1.070 193 D HN 0.251 nan 8.370 nan 0.000 0.499 194 P HA 0.120 nan 4.420 nan 0.000 0.271 194 P C -0.868 176.889 177.300 0.762 0.000 1.216 194 P CA -0.052 63.321 63.100 0.455 0.000 0.776 194 P CB 0.202 32.142 31.700 0.400 0.000 0.881 195 Y N -0.034 120.591 120.300 0.542 0.000 2.558 195 Y HA 0.646 5.195 4.550 -0.001 0.000 0.333 195 Y C -1.780 174.125 175.900 0.009 0.000 1.125 195 Y CA -1.545 56.748 58.100 0.321 0.000 1.039 195 Y CB 0.473 39.089 38.460 0.259 0.000 1.331 195 Y HN 0.055 nan 8.280 nan 0.000 0.456 196 V N 3.545 123.259 119.914 -0.333 0.000 2.532 196 V HA 0.480 4.600 4.120 -0.000 0.000 0.295 196 V C -0.488 175.545 176.094 -0.102 0.000 1.041 196 V CA -0.943 61.137 62.300 -0.367 0.000 0.926 196 V CB 1.621 33.029 31.823 -0.692 0.000 0.992 196 V HN 0.777 nan 8.190 nan 0.000 0.457 197 K N 4.684 125.075 120.400 -0.015 0.000 2.358 197 K HA 0.639 4.959 4.320 -0.000 0.000 0.260 197 K C -1.543 175.036 176.600 -0.035 0.000 0.956 197 K CA -0.574 55.737 56.287 0.040 0.000 0.834 197 K CB 1.158 33.744 32.500 0.143 0.000 1.102 197 K HN 0.609 nan 8.250 nan 0.000 0.431 198 L N 4.472 125.639 121.223 -0.094 0.000 2.307 198 L HA 0.544 4.883 4.340 -0.000 0.000 0.284 198 L C -0.381 176.519 176.870 0.050 0.000 1.023 198 L CA -0.724 54.076 54.840 -0.067 0.000 0.810 198 L CB 1.629 43.624 42.059 -0.107 0.000 1.231 198 L HN 0.603 nan 8.230 nan 0.000 0.423 199 K N 3.540 123.918 120.400 -0.036 0.000 2.533 199 K HA 0.637 4.957 4.320 -0.000 0.000 0.272 199 K C -1.511 174.994 176.600 -0.159 0.000 0.985 199 K CA -0.845 55.431 56.287 -0.018 0.000 0.876 199 K CB 2.847 35.343 32.500 -0.006 0.000 1.452 199 K HN 0.382 nan 8.250 nan 0.000 0.439 200 L N 3.551 124.699 121.223 -0.125 0.000 2.287 200 L HA 0.552 4.892 4.340 -0.000 0.000 0.287 200 L C -0.268 176.547 176.870 -0.092 0.000 1.022 200 L CA -0.846 53.897 54.840 -0.162 0.000 0.814 200 L CB 0.808 42.782 42.059 -0.141 0.000 1.217 200 L HN 0.550 nan 8.230 nan 0.000 0.420 201 I N 1.087 121.595 120.570 -0.104 0.000 2.693 201 I HA 0.668 4.837 4.170 -0.000 0.000 0.303 201 I C -2.612 173.452 176.117 -0.087 0.000 1.025 201 I CA -2.869 58.377 61.300 -0.090 0.000 1.086 201 I CB 1.899 39.832 38.000 -0.112 0.000 1.268 201 I HN 0.268 nan 8.210 nan 0.000 0.440 202 P HA 0.167 nan 4.420 nan 0.000 0.271 202 P C -1.204 176.071 177.300 -0.041 0.000 1.216 202 P CA 0.334 63.399 63.100 -0.058 0.000 0.776 202 P CB 0.372 32.045 31.700 -0.045 0.000 0.881 203 D N 2.656 123.036 120.400 -0.034 0.000 2.934 203 D HA 0.115 4.755 4.640 -0.000 0.000 0.249 203 D C -1.542 174.748 176.300 -0.016 0.000 1.293 203 D CA -1.310 52.679 54.000 -0.019 0.000 0.812 203 D CB 0.275 41.067 40.800 -0.013 0.000 1.439 203 D HN 0.080 nan 8.370 nan 0.000 0.555 204 P HA -0.202 nan 4.420 nan 0.000 0.216 204 P C 0.546 177.840 177.300 -0.011 0.000 1.154 204 P CA 1.026 64.117 63.100 -0.014 0.000 0.865 204 P CB 0.294 31.987 31.700 -0.012 0.000 0.789 205 K N -0.213 120.182 120.400 -0.007 0.000 2.469 205 K HA 0.186 4.506 4.320 -0.000 0.000 0.201 205 K C 0.254 176.851 176.600 -0.005 0.000 1.028 205 K CA -0.088 56.196 56.287 -0.006 0.000 1.170 205 K CB -0.148 32.350 32.500 -0.004 0.000 0.874 205 K HN -0.078 nan 8.250 nan 0.000 0.507 206 S N 2.026 117.724 115.700 -0.004 0.000 3.378 206 S HA -0.167 4.303 4.470 -0.000 0.000 0.365 206 S C 0.592 175.199 174.600 0.010 0.000 0.951 206 S CA 0.723 58.924 58.200 0.002 0.000 1.274 206 S CB -1.109 62.086 63.200 -0.009 0.000 0.915 206 S HN 0.503 nan 8.310 nan 0.000 0.513 207 E N 0.061 120.272 120.200 0.018 0.000 2.447 207 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 207 E C 1.915 178.541 176.600 0.044 0.000 1.028 207 E CA 0.624 57.037 56.400 0.021 0.000 0.876 207 E CB 0.078 29.789 29.700 0.018 0.000 0.885 207 E HN 0.519 nan 8.360 nan 0.000 0.500 208 S N 1.025 116.766 115.700 0.067 0.000 2.439 208 S HA -0.044 4.426 4.470 -0.000 0.000 0.224 208 S C 0.973 175.677 174.600 0.174 0.000 1.029 208 S CA -0.058 58.227 58.200 0.141 0.000 0.946 208 S CB -0.011 63.267 63.200 0.130 0.000 0.797 208 S HN 0.063 nan 8.310 nan 0.000 0.504 209 K N 1.795 122.253 120.400 0.096 0.000 2.548 209 K HA -0.084 4.235 4.320 -0.000 0.000 0.277 209 K C -0.694 175.943 176.600 0.063 0.000 1.001 209 K CA 0.895 57.227 56.287 0.075 0.000 1.102 209 K CB 0.072 32.587 32.500 0.026 0.000 0.848 209 K HN 0.421 nan 8.250 nan 0.000 0.487 210 Q N 3.364 123.202 119.800 0.063 0.000 2.315 210 Q HA 0.314 4.653 4.340 -0.000 0.000 0.273 210 Q C -1.359 174.635 176.000 -0.009 0.000 1.053 210 Q CA -0.968 54.859 55.803 0.040 0.000 0.817 210 Q CB 2.488 31.241 28.738 0.026 0.000 1.326 210 Q HN 0.501 nan 8.270 nan 0.000 0.423 211 K N 0.558 121.008 120.400 0.083 0.000 2.340 211 K HA 0.571 4.891 4.320 -0.000 0.000 0.244 211 K C -0.229 176.503 176.600 0.220 0.000 0.973 211 K CA -0.669 55.668 56.287 0.083 0.000 0.828 211 K CB 1.928 34.467 32.500 0.064 0.000 1.226 211 K HN 0.680 nan 8.250 nan 0.000 0.437 212 T N -1.581 113.058 114.554 0.141 0.000 2.884 212 T HA 0.359 4.709 4.350 -0.000 0.000 0.277 212 T C 0.145 174.947 174.700 0.170 0.000 0.976 212 T CA -0.880 61.344 62.100 0.207 0.000 0.956 212 T CB 0.734 69.486 68.868 -0.194 0.000 1.113 212 T HN 0.320 nan 8.240 nan 0.000 0.554 213 K N 0.287 120.826 120.400 0.231 0.000 2.120 213 K HA 0.392 4.712 4.320 -0.000 0.000 0.245 213 K C -0.040 176.763 176.600 0.339 0.000 1.024 213 K CA -0.510 55.892 56.287 0.193 0.000 0.906 213 K CB 0.325 32.927 32.500 0.169 0.000 1.051 213 K HN 0.559 nan 8.250 nan 0.000 0.491 214 T N 1.894 116.564 114.554 0.193 0.000 2.799 214 T HA 0.310 4.660 4.350 -0.000 0.000 0.286 214 T C -0.033 174.799 174.700 0.219 0.000 0.973 214 T CA -0.574 61.698 62.100 0.287 0.000 1.035 214 T CB 0.443 69.337 68.868 0.044 0.000 0.932 214 T HN 0.230 nan 8.240 nan 0.000 0.469 215 I N 3.697 124.428 120.570 0.268 0.000 2.312 215 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 215 I C 0.592 176.772 176.117 0.103 0.000 1.008 215 I CA -0.728 60.620 61.300 0.081 0.000 1.226 215 I CB 0.992 38.930 38.000 -0.104 0.000 1.371 215 I HN 0.493 nan 8.210 nan 0.000 0.468 216 K N 4.307 124.751 120.400 0.073 0.000 2.298 216 K HA 0.236 4.556 4.320 -0.000 0.000 0.280 216 K C 0.179 176.832 176.600 0.089 0.000 1.032 216 K CA -0.263 56.093 56.287 0.113 0.000 0.958 216 K CB 0.559 33.114 32.500 0.091 0.000 0.978 216 K HN 0.715 nan 8.250 nan 0.000 0.472 217 C N 2.017 121.388 119.300 0.118 0.000 3.514 217 C HA -0.135 4.325 4.460 -0.000 0.000 0.286 217 C C 0.257 175.272 174.990 0.041 0.000 1.302 217 C CA 0.264 59.330 59.018 0.080 0.000 2.239 217 C CB -2.713 25.069 27.740 0.070 0.000 1.429 217 C HN 0.756 nan 8.230 nan 0.000 0.565 218 S N -0.315 115.405 115.700 0.034 0.000 2.543 218 S HA 0.707 5.177 4.470 -0.000 0.000 0.271 218 S C -0.094 174.501 174.600 -0.007 0.000 1.148 218 S CA -0.815 57.382 58.200 -0.006 0.000 0.914 218 S CB 0.945 64.114 63.200 -0.052 0.000 1.096 218 S HN 0.463 nan 8.310 nan 0.000 0.471 219 L N 3.698 124.913 121.223 -0.013 0.000 2.769 219 L HA 0.478 4.818 4.340 -0.000 0.000 0.240 219 L C 0.246 177.105 176.870 -0.018 0.000 1.163 219 L CA -0.036 54.800 54.840 -0.007 0.000 0.962 219 L CB 0.021 42.079 42.059 -0.002 0.000 1.258 219 L HN 0.551 nan 8.230 nan 0.000 0.513 220 N N 0.846 119.517 118.700 -0.048 0.000 2.651 220 N HA 0.197 4.937 4.740 -0.000 0.000 0.277 220 N C -2.646 172.778 175.510 -0.142 0.000 1.787 220 N CA -0.591 52.428 53.050 -0.052 0.000 0.818 220 N CB 1.423 39.895 38.487 -0.025 0.000 1.316 220 N HN 0.005 nan 8.380 nan 0.000 0.503 221 P HA 0.107 nan 4.420 nan 0.000 0.271 221 P C -0.542 176.387 177.300 -0.617 0.000 1.218 221 P CA 0.184 62.922 63.100 -0.604 0.000 0.780 221 P CB 1.541 32.585 31.700 -1.094 0.000 0.901 222 E N 2.282 122.174 120.200 -0.513 0.000 2.182 222 E HA 0.183 4.533 4.350 -0.000 0.000 0.258 222 E C -0.126 176.348 176.600 -0.210 0.000 0.879 222 E CA -0.562 55.690 56.400 -0.246 0.000 0.754 222 E CB 0.710 30.350 29.700 -0.101 0.000 1.162 222 E HN 0.448 nan 8.360 nan 0.000 0.419 223 W N 2.542 123.897 121.300 0.090 0.000 2.728 223 W HA 0.115 4.776 4.660 0.000 0.000 0.270 223 W C 0.125 176.690 176.519 0.077 0.000 1.150 223 W CA -0.116 57.289 57.345 0.100 0.000 1.518 223 W CB -0.004 29.546 29.460 0.149 0.000 1.069 223 W HN 0.538 nan 8.180 nan 0.000 0.590 224 N N 2.302 121.203 118.700 0.335 0.000 2.642 224 N HA -0.188 4.552 4.740 -0.000 0.000 0.269 224 N C -0.830 174.772 175.510 0.153 0.000 1.073 224 N CA 1.213 54.377 53.050 0.189 0.000 0.748 224 N CB -1.392 37.156 38.487 0.102 0.000 0.894 224 N HN 0.402 nan 8.380 nan 0.000 0.548 225 E N -0.081 120.230 120.200 0.185 0.000 2.293 225 E HA 0.438 4.788 4.350 -0.000 0.000 0.270 225 E C -0.500 176.072 176.600 -0.046 0.000 0.879 225 E CA -0.644 55.765 56.400 0.015 0.000 0.756 225 E CB 1.687 31.395 29.700 0.013 0.000 1.208 225 E HN 0.039 nan 8.360 nan 0.000 0.428 226 T N 1.891 116.269 114.554 -0.293 0.000 2.895 226 T HA 0.611 4.961 4.350 -0.000 0.000 0.283 226 T C -0.897 173.471 174.700 -0.553 0.000 1.014 226 T CA -0.483 61.505 62.100 -0.187 0.000 1.037 226 T CB 0.428 69.237 68.868 -0.098 0.000 1.006 226 T HN 0.208 nan 8.240 nan 0.000 0.468 227 F N 0.784 120.719 119.950 -0.025 0.000 2.588 227 F HA 0.599 5.125 4.527 -0.000 0.000 0.310 227 F C 0.384 176.133 175.800 -0.084 0.000 1.082 227 F CA -1.148 56.801 58.000 -0.084 0.000 0.929 227 F CB 1.906 40.878 39.000 -0.046 0.000 1.254 227 F HN 0.173 nan 8.300 nan 0.000 0.455 228 R N 1.690 122.153 120.500 -0.061 0.000 2.599 228 R HA 0.672 5.012 4.340 -0.000 0.000 0.295 228 R C -1.901 174.264 176.300 -0.224 0.000 0.963 228 R CA -0.801 55.272 56.100 -0.045 0.000 0.883 228 R CB 1.940 32.209 30.300 -0.051 0.000 1.171 228 R HN 0.456 nan 8.270 nan 0.000 0.450 229 F N 1.101 121.062 119.950 0.018 0.000 2.507 229 F HA 0.212 4.739 4.527 -0.001 0.000 0.325 229 F C 0.224 176.025 175.800 0.002 0.000 1.116 229 F CA -0.924 57.082 58.000 0.010 0.000 0.930 229 F CB 2.029 41.028 39.000 -0.002 0.000 1.146 229 F HN 0.242 nan 8.300 nan 0.000 0.447 230 Q N 4.153 124.041 119.800 0.147 0.000 2.361 230 Q HA 0.434 4.773 4.340 -0.000 0.000 0.250 230 Q C -1.058 175.000 176.000 0.097 0.000 1.023 230 Q CA 0.084 55.942 55.803 0.091 0.000 0.915 230 Q CB 0.358 29.124 28.738 0.047 0.000 1.238 230 Q HN 0.671 nan 8.270 nan 0.000 0.451 231 L N 2.973 124.244 121.223 0.080 0.000 2.479 231 L HA 0.449 4.788 4.340 -0.000 0.000 0.248 231 L C 0.573 177.465 176.870 0.037 0.000 1.205 231 L CA -0.341 54.532 54.840 0.054 0.000 0.817 231 L CB 0.576 42.658 42.059 0.038 0.000 1.162 231 L HN 0.640 nan 8.230 nan 0.000 0.486 232 K N -0.551 119.864 120.400 0.025 0.000 2.234 232 K HA 0.247 4.567 4.320 -0.000 0.000 0.263 232 K C 0.431 177.038 176.600 0.011 0.000 1.006 232 K CA -0.962 55.335 56.287 0.018 0.000 0.854 232 K CB 0.937 33.447 32.500 0.018 0.000 1.497 232 K HN 0.254 nan 8.250 nan 0.000 0.417 233 E N 1.159 121.365 120.200 0.009 0.000 2.015 233 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 233 E C 1.889 178.490 176.600 0.002 0.000 0.991 233 E CA 2.193 58.597 56.400 0.006 0.000 0.802 233 E CB -0.379 29.324 29.700 0.005 0.000 0.759 233 E HN 0.668 nan 8.360 nan 0.000 0.447 234 S N 1.752 117.453 115.700 0.002 0.000 2.380 234 S HA -0.217 4.252 4.470 -0.000 0.000 0.229 234 S C 1.466 176.062 174.600 -0.007 0.000 1.043 234 S CA 1.649 59.848 58.200 -0.002 0.000 1.038 234 S CB -0.528 62.672 63.200 -0.001 0.000 0.872 234 S HN 0.123 nan 8.310 nan 0.000 0.456 235 D N 1.824 122.221 120.400 -0.006 0.000 2.357 235 D HA -0.060 4.580 4.640 -0.000 0.000 0.216 235 D C 1.574 177.863 176.300 -0.019 0.000 0.973 235 D CA 0.883 54.874 54.000 -0.016 0.000 0.912 235 D CB -0.263 40.529 40.800 -0.012 0.000 0.900 235 D HN 0.624 nan 8.370 nan 0.000 0.501 236 K N 0.313 120.707 120.400 -0.010 0.000 2.439 236 K HA -0.052 4.267 4.320 -0.000 0.000 0.197 236 K C 0.604 177.197 176.600 -0.011 0.000 1.041 236 K CA 0.591 56.873 56.287 -0.009 0.000 0.970 236 K CB 0.351 32.849 32.500 -0.002 0.000 0.773 236 K HN 0.086 nan 8.250 nan 0.000 0.479 237 D N 0.344 120.735 120.400 -0.015 0.000 2.440 237 D HA 0.083 4.723 4.640 -0.000 0.000 0.216 237 D C 0.161 176.444 176.300 -0.028 0.000 1.150 237 D CA 0.172 54.162 54.000 -0.017 0.000 0.832 237 D CB 0.612 41.404 40.800 -0.013 0.000 0.992 237 D HN 0.093 nan 8.370 nan 0.000 0.502 238 R N 0.141 120.619 120.500 -0.037 0.000 2.902 238 R HA 0.655 4.994 4.340 -0.000 0.000 0.258 238 R C 0.095 176.355 176.300 -0.067 0.000 1.071 238 R CA -0.700 55.367 56.100 -0.056 0.000 1.024 238 R CB 2.074 32.338 30.300 -0.060 0.000 1.184 238 R HN -0.208 nan 8.270 nan 0.000 0.492 239 R N 0.593 121.038 120.500 -0.092 0.000 2.740 239 R HA 0.338 4.678 4.340 -0.000 0.000 0.282 239 R C -1.063 175.161 176.300 -0.126 0.000 0.969 239 R CA -1.147 54.895 56.100 -0.098 0.000 0.918 239 R CB 1.442 31.667 30.300 -0.124 0.000 1.175 239 R HN 0.238 nan 8.270 nan 0.000 0.464 240 L N 1.614 122.774 121.223 -0.104 0.000 2.315 240 L HA 0.232 4.572 4.340 -0.000 0.000 0.283 240 L C -0.283 176.519 176.870 -0.113 0.000 1.089 240 L CA 0.542 55.288 54.840 -0.157 0.000 0.833 240 L CB 1.218 43.205 42.059 -0.120 0.000 1.170 240 L HN 0.561 nan 8.230 nan 0.000 0.442 241 S N 4.843 120.456 115.700 -0.146 0.000 2.429 241 S HA 0.667 5.137 4.470 -0.000 0.000 0.302 241 S C -0.742 173.809 174.600 -0.081 0.000 1.115 241 S CA -0.649 57.485 58.200 -0.111 0.000 1.095 241 S CB 0.700 63.844 63.200 -0.094 0.000 0.987 241 S HN 0.492 nan 8.310 nan 0.000 0.474 242 V N 6.098 125.973 119.914 -0.064 0.000 2.350 242 V HA 0.505 4.625 4.120 -0.000 0.000 0.285 242 V C -0.358 175.733 176.094 -0.005 0.000 1.014 242 V CA -0.590 61.680 62.300 -0.050 0.000 0.831 242 V CB 1.201 32.999 31.823 -0.042 0.000 1.000 242 V HN 0.896 nan 8.190 nan 0.000 0.433 243 E N 4.934 125.161 120.200 0.045 0.000 2.222 243 E HA 0.601 4.951 4.350 -0.000 0.000 0.267 243 E C -1.143 175.446 176.600 -0.018 0.000 0.884 243 E CA -0.732 55.726 56.400 0.096 0.000 0.764 243 E CB 3.064 33.006 29.700 0.404 0.000 1.169 243 E HN 0.527 nan 8.360 nan 0.000 0.413 244 I N 2.146 122.554 120.570 -0.271 0.000 2.385 244 I HA 0.360 4.530 4.170 -0.000 0.000 0.294 244 I C -0.778 174.986 176.117 -0.589 0.000 0.988 244 I CA -0.528 60.588 61.300 -0.307 0.000 1.265 244 I CB 0.680 38.558 38.000 -0.204 0.000 1.388 244 I HN 0.380 nan 8.210 nan 0.000 0.480 245 W N 3.610 124.568 121.300 -0.569 0.000 2.864 245 W HA 0.316 4.976 4.660 -0.000 0.000 0.343 245 W C -0.570 175.740 176.519 -0.348 0.000 1.109 245 W CA -0.523 56.511 57.345 -0.520 0.000 1.192 245 W CB 1.165 30.246 29.460 -0.632 0.000 1.426 245 W HN 0.317 nan 8.180 nan 0.000 0.529 246 D N 1.338 121.827 120.400 0.149 0.000 2.373 246 D HA 0.126 4.766 4.640 -0.000 0.000 0.227 246 D C -0.874 175.680 176.300 0.423 0.000 1.091 246 D CA -0.521 53.627 54.000 0.247 0.000 0.840 246 D CB 0.522 41.398 40.800 0.126 0.000 1.060 246 D HN 0.310 nan 8.370 nan 0.000 0.502 247 W N 4.590 126.146 121.300 0.426 0.000 2.251 247 W HA 0.335 4.995 4.660 -0.001 0.000 0.327 247 W C -0.979 175.673 176.519 0.222 0.000 1.361 247 W CA -0.063 57.515 57.345 0.388 0.000 1.234 247 W CB 0.597 30.247 29.460 0.316 0.000 1.212 247 W HN 0.282 nan 8.180 nan 0.000 0.557 248 D N 5.465 125.375 120.400 -0.816 0.000 2.619 248 D HA 0.075 4.715 4.640 -0.000 0.000 0.241 248 D C 0.515 176.102 176.300 -1.189 0.000 1.087 248 D CA -0.556 52.908 54.000 -0.892 0.000 0.851 248 D CB 2.294 42.891 40.800 -0.338 0.000 1.474 248 D HN 0.463 nan 8.370 nan 0.000 0.478 249 L N 2.052 122.655 121.223 -1.033 0.000 2.068 249 L HA -0.021 4.318 4.340 -0.000 0.000 0.204 249 L C 1.623 178.367 176.870 -0.211 0.000 1.076 249 L CA 1.741 56.283 54.840 -0.497 0.000 0.753 249 L CB -0.405 41.528 42.059 -0.210 0.000 0.910 249 L HN 0.543 nan 8.230 nan 0.000 0.439 250 T N -2.226 112.216 114.554 -0.186 0.000 3.260 250 T HA 0.529 4.879 4.350 -0.000 0.000 0.254 250 T C 0.008 174.659 174.700 -0.082 0.000 0.951 250 T CA 0.130 62.173 62.100 -0.094 0.000 0.918 250 T CB -0.900 67.930 68.868 -0.062 0.000 1.098 250 T HN 0.505 nan 8.240 nan 0.000 0.563 251 S N -0.429 115.211 115.700 -0.101 0.000 2.686 251 S HA 0.453 4.923 4.470 -0.000 0.000 0.273 251 S C -1.059 173.515 174.600 -0.042 0.000 1.060 251 S CA -1.422 56.745 58.200 -0.055 0.000 0.845 251 S CB 0.841 64.015 63.200 -0.043 0.000 1.086 251 S HN 0.225 nan 8.310 nan 0.000 0.461 252 R N 1.881 122.386 120.500 0.009 0.000 2.537 252 R HA 0.151 4.491 4.340 -0.000 0.000 0.281 252 R C 0.058 176.418 176.300 0.099 0.000 0.988 252 R CA 0.106 56.236 56.100 0.051 0.000 1.077 252 R CB -0.555 29.795 30.300 0.083 0.000 0.932 252 R HN 0.665 nan 8.270 nan 0.000 0.409 253 N N 2.001 120.789 118.700 0.145 0.000 2.374 253 N HA -0.017 4.723 4.740 -0.000 0.000 0.241 253 N C -0.382 175.407 175.510 0.465 0.000 1.262 253 N CA 0.467 53.687 53.050 0.284 0.000 0.880 253 N CB 0.466 39.208 38.487 0.424 0.000 1.105 253 N HN 0.304 nan 8.380 nan 0.000 0.438 254 D N 0.418 121.047 120.400 0.380 0.000 2.163 254 D HA 0.156 4.796 4.640 -0.000 0.000 0.248 254 D C -0.148 176.175 176.300 0.038 0.000 1.035 254 D CA -0.399 53.754 54.000 0.255 0.000 0.872 254 D CB 0.867 41.727 40.800 0.099 0.000 1.183 254 D HN 0.290 nan 8.370 nan 0.000 0.445 255 F N 1.422 121.092 119.950 -0.467 0.000 2.484 255 F HA 0.094 4.621 4.527 0.000 0.000 0.360 255 F C 1.041 176.510 175.800 -0.551 0.000 1.101 255 F CA 0.307 57.648 58.000 -1.097 0.000 1.251 255 F CB 0.629 39.037 39.000 -0.987 0.000 1.132 255 F HN 0.276 nan 8.300 nan 0.000 0.570 256 M N 3.529 122.159 119.600 -1.617 0.000 2.447 256 M HA 0.356 4.836 4.480 -0.000 0.000 0.255 256 M C 0.481 176.190 176.300 -0.985 0.000 1.289 256 M CA 0.383 55.118 55.300 -0.942 0.000 1.128 256 M CB 0.927 33.220 32.600 -0.510 0.000 1.540 256 M HN 0.696 nan 8.290 nan 0.000 0.557 257 G N -0.080 107.846 108.800 -1.457 0.000 2.442 257 G HA2 0.427 4.387 3.960 -0.000 0.000 0.296 257 G HA3 0.427 4.387 3.960 -0.000 0.000 0.296 257 G C -1.901 172.811 174.900 -0.312 0.000 1.564 257 G CA -0.373 44.365 45.100 -0.603 0.000 0.828 257 G HN 0.005 nan 8.290 nan 0.000 0.571 258 S N -0.778 115.007 115.700 0.141 0.000 2.661 258 S HA 0.936 5.406 4.470 -0.000 0.000 0.285 258 S C -1.620 173.014 174.600 0.056 0.000 1.138 258 S CA -0.544 57.764 58.200 0.181 0.000 0.855 258 S CB 1.886 65.296 63.200 0.350 0.000 1.136 258 S HN 1.835 nan 8.310 nan 0.000 0.484 259 L N 1.734 122.941 121.223 -0.027 0.000 2.866 259 L HA 0.768 5.108 4.340 -0.000 0.000 0.262 259 L C -1.627 175.080 176.870 -0.272 0.000 0.986 259 L CA 0.245 54.989 54.840 -0.160 0.000 0.925 259 L CB 1.606 43.560 42.059 -0.175 0.000 1.484 259 L HN 0.950 nan 8.230 nan 0.000 0.414 260 S N 1.024 116.434 115.700 -0.483 0.000 2.547 260 S HA 0.852 5.321 4.470 -0.000 0.000 0.270 260 S C -1.497 172.694 174.600 -0.682 0.000 1.150 260 S CA -0.622 57.314 58.200 -0.440 0.000 0.850 260 S CB 1.298 64.338 63.200 -0.267 0.000 1.118 260 S HN 0.429 nan 8.310 nan 0.000 0.461 261 F N 0.724 120.575 119.950 -0.165 0.000 2.540 261 F HA 0.694 5.221 4.527 -0.001 0.000 0.317 261 F C 0.966 176.695 175.800 -0.119 0.000 1.104 261 F CA -0.507 57.408 58.000 -0.141 0.000 0.913 261 F CB 2.083 40.977 39.000 -0.177 0.000 1.170 261 F HN 0.985 nan 8.300 nan 0.000 0.450 262 G N 2.938 111.787 108.800 0.083 0.000 2.343 262 G HA2 0.265 4.225 3.960 -0.000 0.000 0.254 262 G HA3 0.265 4.225 3.960 -0.000 0.000 0.254 262 G C 0.933 175.849 174.900 0.027 0.000 1.277 262 G CA -0.296 44.819 45.100 0.025 0.000 0.909 262 G HN 0.855 nan 8.290 nan 0.000 0.502 263 I N 1.968 122.532 120.570 -0.010 0.000 2.361 263 I HA -0.205 3.965 4.170 -0.000 0.000 0.251 263 I C 2.874 178.988 176.117 -0.005 0.000 1.133 263 I CA 1.336 62.623 61.300 -0.022 0.000 1.413 263 I CB 0.030 38.004 38.000 -0.043 0.000 1.073 263 I HN 0.580 nan 8.210 nan 0.000 0.424 264 S N 0.591 116.292 115.700 0.001 0.000 2.382 264 S HA -0.195 4.275 4.470 -0.000 0.000 0.228 264 S C 1.807 176.417 174.600 0.018 0.000 1.027 264 S CA 1.461 59.665 58.200 0.008 0.000 0.991 264 S CB -0.148 63.056 63.200 0.007 0.000 0.823 264 S HN 0.474 nan 8.310 nan 0.000 0.469 265 E N 0.329 120.546 120.200 0.028 0.000 2.216 265 E HA 0.058 4.407 4.350 -0.000 0.000 0.192 265 E C 1.974 178.597 176.600 0.037 0.000 0.988 265 E CA 0.537 56.962 56.400 0.042 0.000 0.834 265 E CB -0.103 29.637 29.700 0.067 0.000 0.772 265 E HN 0.481 nan 8.360 nan 0.000 0.479 266 L N 0.882 122.117 121.223 0.020 0.000 2.156 266 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 266 L C 2.332 179.208 176.870 0.009 0.000 1.095 266 L CA 0.988 55.825 54.840 -0.006 0.000 0.770 266 L CB -0.237 41.792 42.059 -0.049 0.000 0.914 266 L HN 0.130 nan 8.230 nan 0.000 0.439 267 Q N 0.025 119.833 119.800 0.013 0.000 2.291 267 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 267 Q C 1.870 177.883 176.000 0.021 0.000 0.976 267 Q CA 1.130 56.945 55.803 0.019 0.000 0.875 267 Q CB 0.071 28.818 28.738 0.015 0.000 0.927 267 Q HN 0.504 nan 8.270 nan 0.000 0.450 268 K N -0.634 119.780 120.400 0.023 0.000 2.284 268 K HA 0.235 4.555 4.320 -0.000 0.000 0.198 268 K C 0.131 176.746 176.600 0.025 0.000 1.048 268 K CA 0.534 56.835 56.287 0.024 0.000 0.987 268 K CB 0.860 33.375 32.500 0.026 0.000 0.800 268 K HN -0.008 nan 8.250 nan 0.000 0.486 269 A N 0.923 123.760 122.820 0.028 0.000 2.530 269 A HA 0.503 4.823 4.320 -0.000 0.000 0.297 269 A C -0.328 177.270 177.584 0.024 0.000 1.059 269 A CA -0.663 51.391 52.037 0.029 0.000 0.782 269 A CB 0.826 19.848 19.000 0.037 0.000 1.301 269 A HN 0.152 nan 8.150 nan 0.000 0.394 270 G N 0.156 108.973 108.800 0.028 0.000 2.616 270 G HA2 0.663 4.623 3.960 -0.000 0.000 0.268 270 G HA3 0.663 4.623 3.960 -0.000 0.000 0.268 270 G C 0.144 175.040 174.900 -0.005 0.000 1.213 270 G CA 0.237 45.348 45.100 0.018 0.000 0.926 270 G HN 2.074 nan 8.290 nan 0.000 0.523 271 V N -2.200 117.671 119.914 -0.071 0.000 2.769 271 V HA 0.812 4.932 4.120 -0.000 0.000 0.312 271 V C -1.363 174.733 176.094 0.004 0.000 1.061 271 V CA -1.087 61.200 62.300 -0.023 0.000 0.931 271 V CB 2.278 34.017 31.823 -0.140 0.000 1.010 271 V HN 0.640 nan 8.190 nan 0.000 0.433 272 D N 1.500 121.932 120.400 0.054 0.000 2.318 272 D HA 0.689 5.329 4.640 -0.000 0.000 0.233 272 D C -0.172 176.031 176.300 -0.162 0.000 1.348 272 D CA 0.979 54.979 54.000 -0.001 0.000 0.983 272 D CB 1.075 41.921 40.800 0.076 0.000 1.416 272 D HN 1.366 nan 8.370 nan 0.000 0.558 273 G N 1.419 109.874 108.800 -0.575 0.000 2.335 273 G HA2 0.282 4.241 3.960 -0.000 0.000 0.291 273 G HA3 0.282 4.241 3.960 -0.000 0.000 0.291 273 G C -1.637 172.538 174.900 -1.209 0.000 1.261 273 G CA -0.993 43.545 45.100 -0.936 0.000 0.871 273 G HN 0.132 nan 8.290 nan 0.000 0.491 274 W N -0.180 120.717 121.300 -0.670 0.000 2.376 274 W HA 0.725 5.385 4.660 -0.000 0.000 0.322 274 W C -0.661 175.484 176.519 -0.624 0.000 1.160 274 W CA -0.241 56.881 57.345 -0.371 0.000 1.218 274 W CB 1.169 30.572 29.460 -0.096 0.000 1.205 274 W HN 0.257 nan 8.180 nan 0.000 0.559 275 F N 2.044 122.165 119.950 0.286 0.000 2.556 275 F HA 0.305 4.832 4.527 0.000 0.000 0.314 275 F C 0.270 176.175 175.800 0.175 0.000 1.106 275 F CA -1.614 56.500 58.000 0.190 0.000 0.911 275 F CB 1.542 40.638 39.000 0.160 0.000 1.190 275 F HN 0.112 nan 8.300 nan 0.000 0.448 276 K N 3.652 124.201 120.400 0.248 0.000 2.350 276 K HA 0.389 4.709 4.320 -0.000 0.000 0.279 276 K C -0.867 175.823 176.600 0.151 0.000 1.027 276 K CA -0.288 56.091 56.287 0.154 0.000 0.969 276 K CB 0.530 33.082 32.500 0.086 0.000 0.954 276 K HN 0.708 nan 8.250 nan 0.000 0.474 277 L N 5.956 127.248 121.223 0.115 0.000 2.331 277 L HA 0.245 4.585 4.340 -0.000 0.000 0.278 277 L C 0.039 176.950 176.870 0.067 0.000 1.106 277 L CA -0.458 54.430 54.840 0.081 0.000 0.824 277 L CB 0.568 42.652 42.059 0.041 0.000 1.142 277 L HN 0.556 nan 8.230 nan 0.000 0.443 278 L N 1.482 122.757 121.223 0.088 0.000 2.347 278 L HA 0.509 4.849 4.340 -0.000 0.000 0.268 278 L C 0.603 177.578 176.870 0.176 0.000 1.019 278 L CA -0.771 54.132 54.840 0.104 0.000 0.806 278 L CB 1.668 43.793 42.059 0.110 0.000 1.339 278 L HN 0.661 nan 8.230 nan 0.000 0.463 279 S N -0.961 114.828 115.700 0.147 0.000 2.600 279 S HA 0.023 4.493 4.470 -0.000 0.000 0.265 279 S C 0.672 175.276 174.600 0.007 0.000 1.325 279 S CA -0.299 57.995 58.200 0.157 0.000 1.002 279 S CB 1.194 64.426 63.200 0.053 0.000 0.921 279 S HN 0.741 nan 8.310 nan 0.000 0.554 280 Q N 0.769 120.260 119.800 -0.514 0.000 2.077 280 Q HA -0.245 4.095 4.340 -0.000 0.000 0.206 280 Q C 1.826 177.642 176.000 -0.307 0.000 0.989 280 Q CA 2.218 57.542 55.803 -0.798 0.000 0.853 280 Q CB -0.296 27.521 28.738 -1.536 0.000 0.907 280 Q HN 0.918 nan 8.270 nan 0.000 0.418 281 E N 0.029 120.111 120.200 -0.196 0.000 2.106 281 E HA -0.208 4.141 4.350 -0.000 0.000 0.192 281 E C 1.879 178.534 176.600 0.090 0.000 0.984 281 E CA 1.206 57.576 56.400 -0.051 0.000 0.806 281 E CB -0.003 29.702 29.700 0.009 0.000 0.750 281 E HN 0.458 nan 8.360 nan 0.000 0.458 282 E N 0.039 120.320 120.200 0.135 0.000 2.107 282 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 282 E C 2.028 178.811 176.600 0.304 0.000 0.982 282 E CA 1.023 57.612 56.400 0.315 0.000 0.809 282 E CB -0.092 29.733 29.700 0.209 0.000 0.756 282 E HN 0.255 nan 8.360 nan 0.000 0.459 283 G N 0.414 109.284 108.800 0.116 0.000 2.598 283 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.215 283 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.215 283 G C 1.009 175.853 174.900 -0.094 0.000 1.131 283 G CA 0.303 45.432 45.100 0.050 0.000 0.785 283 G HN 0.310 nan 8.290 nan 0.000 0.539 284 E N -0.978 119.088 120.200 -0.222 0.000 2.481 284 E HA 0.048 4.398 4.350 -0.000 0.000 0.195 284 E C 0.949 177.155 176.600 -0.656 0.000 1.047 284 E CA 0.316 56.447 56.400 -0.448 0.000 0.867 284 E CB 0.114 29.457 29.700 -0.595 0.000 0.858 284 E HN 0.642 nan 8.360 nan 0.000 0.513 285 Y N -1.475 118.636 120.300 -0.316 0.000 2.589 285 Y HA 0.202 4.752 4.550 -0.001 0.000 0.271 285 Y C 0.528 175.933 175.900 -0.825 0.000 1.107 285 Y CA -0.139 57.551 58.100 -0.682 0.000 1.273 285 Y CB 0.634 38.429 38.460 -1.108 0.000 1.266 285 Y HN -0.127 nan 8.280 nan 0.000 0.504 286 F N 0.137 120.107 119.950 0.034 0.000 2.740 286 F HA 0.487 5.014 4.527 0.000 0.000 0.357 286 F C -0.839 174.866 175.800 -0.159 0.000 1.141 286 F CA -1.700 56.279 58.000 -0.036 0.000 1.044 286 F CB 0.901 39.906 39.000 0.008 0.000 1.430 286 F HN -0.138 nan 8.300 nan 0.000 0.518 287 N N -1.118 117.643 118.700 0.101 0.000 2.747 287 N HA 0.472 5.212 4.740 -0.000 0.000 0.262 287 N C -1.794 173.801 175.510 0.142 0.000 1.261 287 N CA -0.452 52.554 53.050 -0.072 0.000 0.809 287 N CB 0.775 38.900 38.487 -0.602 0.000 1.450 287 N HN 0.342 nan 8.380 nan 0.000 0.560 288 V N 0.000 120.006 119.914 0.153 0.000 2.409 288 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 288 V CA 0.000 62.380 62.300 0.134 0.000 1.235 288 V CB 0.000 31.855 31.823 0.054 0.000 1.184 288 V HN 0.000 nan 8.190 nan 0.000 0.556