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 2ap6_1_C DATA FIRST_RESID 2 DATA SEQUENCE FYEIRTYRLK NGAIPAYLKV VEDEGIEIQK SHLGELVGYF FSEIGPINEI DATA SEQUENCE VHIWAFSSLD DRAERRARLX ADPRWLSFLP KIRDLIEVAE NKIXKPARFS DATA SEQUENCE PL 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.687 175.800 -0.188 0.000 0.967 2 F CA 0.000 58.000 58.000 0.001 0.000 1.383 2 F CB 0.000 39.054 39.000 0.090 0.000 1.145 3 Y N 1.377 121.840 120.300 0.271 0.000 2.328 3 Y HA 0.430 4.980 4.550 0.000 0.000 0.336 3 Y C -0.248 175.790 175.900 0.231 0.000 0.960 3 Y CA -0.968 57.249 58.100 0.195 0.000 1.134 3 Y CB 1.980 40.490 38.460 0.084 0.000 1.166 3 Y HN 0.491 nan 8.280 nan 0.000 0.464 4 E N 4.621 125.035 120.200 0.358 0.000 2.156 4 E HA 0.536 4.886 4.350 0.000 0.000 0.279 4 E C -1.379 175.353 176.600 0.219 0.000 0.965 4 E CA -0.423 56.158 56.400 0.302 0.000 0.789 4 E CB 0.776 30.705 29.700 0.382 0.000 1.098 4 E HN 0.651 nan 8.360 nan 0.000 0.397 5 I N 5.170 125.819 120.570 0.131 0.000 2.355 5 I HA 0.375 4.545 4.170 0.000 0.000 0.288 5 I C -0.126 175.971 176.117 -0.034 0.000 0.999 5 I CA -0.731 60.594 61.300 0.042 0.000 1.163 5 I CB 1.418 39.451 38.000 0.055 0.000 1.316 5 I HN 0.408 nan 8.210 nan 0.000 0.454 6 R N 4.205 124.583 120.500 -0.204 0.000 2.393 6 R HA 0.614 4.954 4.340 0.000 0.000 0.310 6 R C -0.885 175.219 176.300 -0.325 0.000 0.968 6 R CA -0.602 55.336 56.100 -0.269 0.000 0.867 6 R CB 2.047 32.066 30.300 -0.468 0.000 1.124 6 R HN 0.446 nan 8.270 nan 0.000 0.450 7 T N 3.403 117.875 114.554 -0.138 0.000 2.809 7 T HA 0.430 4.780 4.350 0.000 0.000 0.284 7 T C -1.162 173.611 174.700 0.122 0.000 0.992 7 T CA -0.592 61.465 62.100 -0.073 0.000 0.957 7 T CB 0.513 69.392 68.868 0.018 0.000 0.942 7 T HN 0.251 nan 8.240 nan 0.000 0.439 8 Y N 1.188 121.541 120.300 0.088 0.000 2.509 8 Y HA 0.642 5.192 4.550 0.000 0.000 0.341 8 Y C 0.447 176.356 175.900 0.015 0.000 1.038 8 Y CA -1.986 56.146 58.100 0.054 0.000 1.089 8 Y CB 1.255 39.741 38.460 0.044 0.000 1.241 8 Y HN 0.421 nan 8.280 nan 0.000 0.468 9 R N 2.984 123.593 120.500 0.181 0.000 2.360 9 R HA 0.604 4.944 4.340 0.000 0.000 0.318 9 R C -1.416 174.918 176.300 0.057 0.000 0.950 9 R CA -0.347 55.809 56.100 0.092 0.000 0.837 9 R CB 0.546 30.888 30.300 0.070 0.000 1.165 9 R HN 0.778 nan 8.270 nan 0.000 0.458 10 L N 2.443 123.682 121.223 0.026 0.000 2.431 10 L HA 0.397 4.737 4.340 0.000 0.000 0.260 10 L C 0.660 177.538 176.870 0.014 0.000 1.098 10 L CA -0.951 53.889 54.840 -0.000 0.000 0.800 10 L CB 0.579 42.611 42.059 -0.044 0.000 1.210 10 L HN 0.424 nan 8.230 nan 0.000 0.465 11 K N 1.977 122.386 120.400 0.014 0.000 2.485 11 K HA -0.072 4.248 4.320 0.000 0.000 0.277 11 K C -0.276 176.337 176.600 0.021 0.000 0.990 11 K CA 0.007 56.303 56.287 0.016 0.000 0.994 11 K CB 0.360 32.869 32.500 0.015 0.000 0.906 11 K HN 0.555 nan 8.250 nan 0.000 0.488 12 N N 2.053 120.766 118.700 0.021 0.000 2.374 12 N HA -0.031 4.710 4.740 0.000 0.000 0.269 12 N C 0.632 176.157 175.510 0.025 0.000 1.310 12 N CA 1.766 54.830 53.050 0.025 0.000 0.877 12 N CB -0.063 38.437 38.487 0.022 0.000 1.096 12 N HN 0.741 nan 8.380 nan 0.000 0.484 13 G N 1.888 110.706 108.800 0.031 0.000 2.157 13 G HA2 -0.228 3.733 3.960 0.000 0.000 0.239 13 G HA3 -0.228 3.733 3.960 0.000 0.000 0.239 13 G C 0.699 175.618 174.900 0.032 0.000 0.982 13 G CA 0.341 45.459 45.100 0.030 0.000 0.650 13 G HN 0.923 nan 8.290 nan 0.000 0.527 14 A N -0.197 122.645 122.820 0.038 0.000 2.218 14 A HA 0.596 4.916 4.320 0.000 0.000 0.209 14 A C 2.160 179.793 177.584 0.083 0.000 1.168 14 A CA 1.063 53.133 52.037 0.056 0.000 0.804 14 A CB -0.204 18.831 19.000 0.059 0.000 0.834 14 A HN 0.596 nan 8.150 nan 0.000 0.482 15 I N 0.434 121.036 120.570 0.053 0.000 2.163 15 I HA -0.202 3.968 4.170 0.000 0.000 0.243 15 I C -0.543 175.599 176.117 0.043 0.000 1.085 15 I CA 1.593 62.923 61.300 0.050 0.000 1.347 15 I CB -1.040 36.971 38.000 0.017 0.000 1.044 15 I HN 0.207 nan 8.210 nan 0.000 0.408 16 P HA -0.185 nan 4.420 nan 0.000 0.215 16 P C 1.482 178.788 177.300 0.011 0.000 1.157 16 P CA 1.929 65.008 63.100 -0.036 0.000 0.868 16 P CB -0.032 31.651 31.700 -0.027 0.000 0.788 17 A N -1.397 121.450 122.820 0.046 0.000 1.877 17 A HA -0.238 4.082 4.320 0.000 0.000 0.216 17 A C 2.323 179.956 177.584 0.082 0.000 1.186 17 A CA 1.603 53.670 52.037 0.050 0.000 0.620 17 A CB -1.950 17.080 19.000 0.050 0.000 0.822 17 A HN 0.177 nan 8.150 nan 0.000 0.443 18 Y N 0.579 120.885 120.300 0.011 0.000 2.097 18 Y HA -0.195 4.355 4.550 0.000 0.000 0.282 18 Y C 1.968 177.898 175.900 0.051 0.000 1.152 18 Y CA 2.065 60.194 58.100 0.049 0.000 1.136 18 Y CB -0.368 38.141 38.460 0.083 0.000 0.975 18 Y HN 0.203 nan 8.280 nan 0.000 0.498 19 L N 0.380 121.720 121.223 0.195 0.000 2.131 19 L HA -0.216 4.124 4.340 0.000 0.000 0.210 19 L C 2.642 179.467 176.870 -0.075 0.000 1.092 19 L CA 1.665 56.523 54.840 0.031 0.000 0.759 19 L CB -0.544 41.499 42.059 -0.026 0.000 0.903 19 L HN 0.222 nan 8.230 nan 0.000 0.435 20 K N 0.001 120.374 120.400 -0.045 0.000 2.025 20 K HA -0.165 4.155 4.320 0.000 0.000 0.207 20 K C 2.097 178.671 176.600 -0.044 0.000 1.049 20 K CA 1.386 57.645 56.287 -0.046 0.000 0.933 20 K CB -0.082 32.403 32.500 -0.025 0.000 0.714 20 K HN 0.114 nan 8.250 nan 0.000 0.438 21 V N 0.808 120.707 119.914 -0.026 0.000 2.515 21 V HA -0.150 3.971 4.120 0.000 0.000 0.250 21 V C 2.031 178.165 176.094 0.066 0.000 1.058 21 V CA 1.270 63.593 62.300 0.039 0.000 1.064 21 V CB 0.172 32.033 31.823 0.063 0.000 0.675 21 V HN 0.181 nan 8.190 nan 0.000 0.461 22 V N 0.327 120.205 119.914 -0.060 0.000 2.307 22 V HA -0.251 3.869 4.120 0.000 0.000 0.245 22 V C 2.435 178.404 176.094 -0.208 0.000 1.045 22 V CA 2.474 64.685 62.300 -0.149 0.000 1.024 22 V CB -0.601 31.042 31.823 -0.301 0.000 0.651 22 V HN 0.771 nan 8.190 nan 0.000 0.449 23 E N 0.070 120.166 120.200 -0.174 0.000 2.051 23 E HA -0.270 4.080 4.350 0.000 0.000 0.192 23 E C 1.771 178.303 176.600 -0.112 0.000 0.991 23 E CA 1.759 58.071 56.400 -0.147 0.000 0.799 23 E CB -0.115 29.514 29.700 -0.117 0.000 0.748 23 E HN 0.587 nan 8.360 nan 0.000 0.449 24 D N -0.074 120.275 120.400 -0.085 0.000 2.183 24 D HA -0.084 4.556 4.640 0.000 0.000 0.203 24 D C 1.076 177.334 176.300 -0.071 0.000 0.969 24 D CA 1.118 55.082 54.000 -0.059 0.000 0.842 24 D CB 0.164 40.947 40.800 -0.027 0.000 0.957 24 D HN 0.417 nan 8.370 nan 0.000 0.484 25 E N -1.409 118.717 120.200 -0.122 0.000 2.603 25 E HA 0.221 4.571 4.350 0.000 0.000 0.224 25 E C 1.461 177.742 176.600 -0.532 0.000 0.896 25 E CA 0.144 56.437 56.400 -0.178 0.000 1.224 25 E CB 1.325 31.036 29.700 0.019 0.000 1.206 25 E HN 0.134 nan 8.360 nan 0.000 0.576 26 G N 0.988 109.291 108.800 -0.827 0.000 2.780 26 G HA2 -0.019 3.941 3.960 0.000 0.000 0.198 26 G HA3 -0.019 3.941 3.960 0.000 0.000 0.198 26 G C 1.372 176.133 174.900 -0.232 0.000 1.067 26 G CA -0.168 44.306 45.100 -1.042 0.000 0.765 26 G HN 0.051 nan 8.290 nan 0.000 0.581 27 I N 1.482 121.953 120.570 -0.164 0.000 2.208 27 I HA -0.094 4.076 4.170 0.000 0.000 0.245 27 I C 2.402 178.541 176.117 0.036 0.000 1.097 27 I CA 1.390 62.692 61.300 0.003 0.000 1.363 27 I CB 0.097 38.052 38.000 -0.075 0.000 1.051 27 I HN 0.029 nan 8.210 nan 0.000 0.413 28 E N 0.283 120.469 120.200 -0.023 0.000 2.072 28 E HA -0.158 4.192 4.350 0.000 0.000 0.191 28 E C 2.379 178.979 176.600 0.000 0.000 0.985 28 E CA 1.467 57.862 56.400 -0.008 0.000 0.801 28 E CB -0.405 29.278 29.700 -0.029 0.000 0.750 28 E HN 0.545 nan 8.360 nan 0.000 0.452 29 I N 1.023 121.599 120.570 0.010 0.000 2.226 29 I HA -0.308 3.862 4.170 0.000 0.000 0.245 29 I C 2.812 178.947 176.117 0.030 0.000 1.100 29 I CA 1.281 62.615 61.300 0.057 0.000 1.374 29 I CB -0.258 37.844 38.000 0.170 0.000 1.057 29 I HN 0.140 nan 8.210 nan 0.000 0.413 30 Q N 1.359 121.121 119.800 -0.064 0.000 2.084 30 Q HA -0.229 4.111 4.340 0.000 0.000 0.202 30 Q C 2.138 178.086 176.000 -0.087 0.000 0.978 30 Q CA 1.587 57.231 55.803 -0.266 0.000 0.844 30 Q CB 0.107 28.712 28.738 -0.221 0.000 0.898 30 Q HN 0.416 nan 8.270 nan 0.000 0.426 31 K N 0.103 120.576 120.400 0.122 0.000 2.097 31 K HA -0.088 4.232 4.320 0.000 0.000 0.205 31 K C 2.227 178.869 176.600 0.070 0.000 1.050 31 K CA 1.358 57.781 56.287 0.228 0.000 0.938 31 K CB -0.038 32.584 32.500 0.203 0.000 0.718 31 K HN 0.265 nan 8.250 nan 0.000 0.442 32 S N 0.262 115.940 115.700 -0.037 0.000 2.474 32 S HA -0.125 4.345 4.470 0.000 0.000 0.235 32 S C 1.613 176.076 174.600 -0.229 0.000 0.997 32 S CA 0.753 58.864 58.200 -0.148 0.000 0.949 32 S CB -0.295 62.765 63.200 -0.234 0.000 0.766 32 S HN 0.310 nan 8.310 nan 0.000 0.517 33 H N 0.794 119.812 119.070 -0.088 0.000 2.422 33 H HA 0.351 4.907 4.556 0.000 0.000 0.303 33 H C 2.032 177.314 175.328 -0.076 0.000 1.033 33 H CA 0.984 56.965 56.048 -0.111 0.000 1.335 33 H CB -0.168 29.466 29.762 -0.215 0.000 1.458 33 H HN 0.335 nan 8.280 nan 0.000 0.556 34 L N -0.112 121.119 121.223 0.013 0.000 2.291 34 L HA 0.033 4.373 4.340 0.000 0.000 0.214 34 L C 1.774 178.708 176.870 0.105 0.000 1.120 34 L CA 0.917 55.773 54.840 0.027 0.000 0.799 34 L CB -0.205 41.620 42.059 -0.390 0.000 0.925 34 L HN 0.486 nan 8.230 nan 0.000 0.446 35 G N 0.454 109.325 108.800 0.118 0.000 3.597 35 G HA2 -0.236 3.724 3.960 0.000 0.000 0.256 35 G HA3 -0.236 3.724 3.960 0.000 0.000 0.256 35 G C -0.079 174.877 174.900 0.093 0.000 1.792 35 G CA -0.326 44.820 45.100 0.077 0.000 1.219 35 G HN 0.361 nan 8.290 nan 0.000 0.577 36 E N 0.887 121.101 120.200 0.023 0.000 2.114 36 E HA 0.562 4.912 4.350 0.000 0.000 0.266 36 E C -0.723 175.799 176.600 -0.130 0.000 0.896 36 E CA -0.718 55.656 56.400 -0.042 0.000 0.750 36 E CB 2.322 31.961 29.700 -0.102 0.000 1.121 36 E HN 0.482 nan 8.360 nan 0.000 0.413 37 L N 4.434 125.467 121.223 -0.317 0.000 2.290 37 L HA 0.118 4.458 4.340 0.000 0.000 0.284 37 L C 0.279 176.879 176.870 -0.449 0.000 1.078 37 L CA 0.295 54.632 54.840 -0.838 0.000 0.815 37 L CB 1.178 42.711 42.059 -0.877 0.000 1.162 37 L HN 0.485 nan 8.230 nan 0.000 0.435 38 V N 4.194 123.859 119.914 -0.415 0.000 2.599 38 V HA 0.453 4.573 4.120 0.000 0.000 0.245 38 V C 1.048 177.040 176.094 -0.169 0.000 1.046 38 V CA 0.878 63.077 62.300 -0.169 0.000 1.065 38 V CB -0.391 31.435 31.823 0.004 0.000 0.703 38 V HN 0.961 nan 8.190 nan 0.000 0.464 39 G N -1.739 106.867 108.800 -0.323 0.000 2.655 39 G HA2 0.484 4.444 3.960 0.000 0.000 0.296 39 G HA3 0.484 4.444 3.960 0.000 0.000 0.296 39 G C -2.431 171.988 174.900 -0.801 0.000 1.485 39 G CA -0.377 44.410 45.100 -0.522 0.000 0.869 39 G HN -0.137 nan 8.290 nan 0.000 0.540 40 Y N 1.147 120.775 120.300 -1.121 0.000 2.322 40 Y HA 0.707 5.258 4.550 0.001 0.000 0.324 40 Y C -1.209 174.263 175.900 -0.714 0.000 1.027 40 Y CA -1.354 56.340 58.100 -0.677 0.000 1.179 40 Y CB 1.138 39.427 38.460 -0.284 0.000 1.136 40 Y HN 0.481 nan 8.280 nan 0.000 0.449 41 F N 5.289 125.372 119.950 0.222 0.000 2.593 41 F HA 0.705 5.232 4.527 0.000 0.000 0.320 41 F C -0.823 175.128 175.800 0.252 0.000 1.060 41 F CA -1.543 56.554 58.000 0.162 0.000 0.940 41 F CB 1.396 40.386 39.000 -0.017 0.000 1.268 41 F HN 0.226 nan 8.300 nan 0.000 0.475 42 F N -1.184 118.951 119.950 0.309 0.000 2.577 42 F HA 0.790 5.317 4.527 0.000 0.000 0.318 42 F C -0.154 175.732 175.800 0.142 0.000 1.065 42 F CA -1.673 56.442 58.000 0.193 0.000 0.929 42 F CB 0.734 39.838 39.000 0.173 0.000 1.237 42 F HN 0.517 nan 8.300 nan 0.000 0.468 43 S N 0.262 116.080 115.700 0.197 0.000 2.569 43 S HA 0.308 4.779 4.470 0.000 0.000 0.274 43 S C 0.213 174.839 174.600 0.044 0.000 1.353 43 S CA 0.566 58.810 58.200 0.074 0.000 1.023 43 S CB 1.615 64.871 63.200 0.093 0.000 0.876 43 S HN 0.948 nan 8.310 nan 0.000 0.540 44 E N 0.698 120.892 120.200 -0.010 0.000 3.293 44 E HA 0.354 4.705 4.350 0.000 0.000 0.218 44 E C -0.618 175.983 176.600 0.001 0.000 1.112 44 E CA 0.089 56.485 56.400 -0.007 0.000 1.642 44 E CB 0.268 29.924 29.700 -0.073 0.000 1.630 44 E HN 0.760 nan 8.360 nan 0.000 0.820 45 I N 1.187 121.746 120.570 -0.019 0.000 2.468 45 I HA 0.682 4.853 4.170 0.000 0.000 0.285 45 I C 0.275 176.383 176.117 -0.015 0.000 1.039 45 I CA -0.197 61.095 61.300 -0.013 0.000 1.074 45 I CB 1.640 39.627 38.000 -0.022 0.000 1.228 45 I HN 0.428 nan 8.210 nan 0.000 0.436 46 G N 6.994 115.794 108.800 -0.001 0.000 2.217 46 G HA2 -0.038 3.922 3.960 0.000 0.000 0.173 46 G HA3 -0.038 3.922 3.960 0.000 0.000 0.173 46 G C -2.991 171.916 174.900 0.013 0.000 1.324 46 G CA -0.893 44.207 45.100 -0.000 0.000 1.225 46 G HN 0.369 nan 8.290 nan 0.000 0.494 47 P HA 0.508 nan 4.420 nan 0.000 0.267 47 P C -0.091 177.233 177.300 0.039 0.000 1.209 47 P CA 0.061 63.177 63.100 0.028 0.000 0.763 47 P CB 0.467 32.185 31.700 0.030 0.000 0.816 48 I N 2.944 123.539 120.570 0.042 0.000 2.499 48 I HA 0.129 4.299 4.170 0.000 0.000 0.296 48 I C 0.603 176.756 176.117 0.060 0.000 0.992 48 I CA -0.547 60.786 61.300 0.054 0.000 1.297 48 I CB 0.534 38.562 38.000 0.047 0.000 1.410 48 I HN 0.463 nan 8.210 nan 0.000 0.507 49 N N 2.813 121.558 118.700 0.075 0.000 2.780 49 N HA -0.184 4.556 4.740 0.000 0.000 0.248 49 N C -0.326 175.222 175.510 0.064 0.000 1.102 49 N CA 0.742 53.831 53.050 0.065 0.000 0.697 49 N CB -0.998 37.516 38.487 0.045 0.000 1.028 49 N HN 0.705 nan 8.380 nan 0.000 0.554 50 E N 0.312 120.566 120.200 0.089 0.000 2.195 50 E HA 0.544 4.894 4.350 0.000 0.000 0.271 50 E C -0.559 176.108 176.600 0.113 0.000 0.923 50 E CA -0.675 55.776 56.400 0.086 0.000 0.790 50 E CB 1.134 30.880 29.700 0.076 0.000 1.155 50 E HN 0.040 nan 8.360 nan 0.000 0.402 51 I N 3.822 124.435 120.570 0.073 0.000 2.465 51 I HA 0.357 4.528 4.170 0.000 0.000 0.291 51 I C -0.796 175.319 176.117 -0.003 0.000 1.014 51 I CA -0.822 60.520 61.300 0.069 0.000 1.093 51 I CB 1.649 39.632 38.000 -0.029 0.000 1.267 51 I HN 0.316 nan 8.210 nan 0.000 0.431 52 V N 6.625 126.566 119.914 0.045 0.000 2.524 52 V HA 0.418 4.538 4.120 0.000 0.000 0.297 52 V C -0.855 175.199 176.094 -0.065 0.000 1.035 52 V CA -0.618 61.694 62.300 0.019 0.000 0.867 52 V CB 1.969 33.878 31.823 0.144 0.000 1.004 52 V HN 0.928 nan 8.190 nan 0.000 0.426 53 H N 3.432 122.257 119.070 -0.408 0.000 2.717 53 H HA 0.870 5.426 4.556 0.001 0.000 0.366 53 H C -1.252 173.944 175.328 -0.220 0.000 1.132 53 H CA -1.158 54.558 56.048 -0.553 0.000 1.180 53 H CB 2.103 31.235 29.762 -1.050 0.000 1.678 53 H HN 0.460 nan 8.280 nan 0.000 0.537 54 I N 2.310 122.724 120.570 -0.259 0.000 2.465 54 I HA 0.270 4.440 4.170 0.000 0.000 0.291 54 I C -1.296 174.631 176.117 -0.316 0.000 1.014 54 I CA -0.593 60.634 61.300 -0.122 0.000 1.093 54 I CB 1.354 39.370 38.000 0.027 0.000 1.267 54 I HN 0.502 nan 8.210 nan 0.000 0.431 55 W N 4.377 125.662 121.300 -0.025 0.000 2.702 55 W HA 0.746 5.406 4.660 0.000 0.000 0.331 55 W C -0.282 176.013 176.519 -0.373 0.000 1.049 55 W CA -0.634 56.596 57.345 -0.191 0.000 1.230 55 W CB 1.881 31.223 29.460 -0.197 0.000 1.408 55 W HN 0.429 nan 8.180 nan 0.000 0.492 56 A N 3.134 125.718 122.820 -0.393 0.000 2.292 56 A HA 0.876 5.196 4.320 0.000 0.000 0.319 56 A C -1.614 175.550 177.584 -0.701 0.000 1.206 56 A CA -0.385 51.286 52.037 -0.611 0.000 0.835 56 A CB 0.262 18.891 19.000 -0.619 0.000 1.164 56 A HN 0.483 nan 8.150 nan 0.000 0.505 57 F N 1.055 120.961 119.950 -0.074 0.000 2.540 57 F HA 0.334 4.861 4.527 0.001 0.000 0.317 57 F C 1.605 177.467 175.800 0.103 0.000 1.104 57 F CA -0.039 57.979 58.000 0.029 0.000 0.913 57 F CB 2.368 41.389 39.000 0.036 0.000 1.170 57 F HN 0.673 nan 8.300 nan 0.000 0.450 58 S N 0.567 116.421 115.700 0.255 0.000 2.368 58 S HA -0.024 4.446 4.470 0.000 0.000 0.225 58 S C 0.575 175.384 174.600 0.347 0.000 1.030 58 S CA 0.989 59.313 58.200 0.206 0.000 0.999 58 S CB -0.397 62.879 63.200 0.128 0.000 0.844 58 S HN 0.679 nan 8.310 nan 0.000 0.459 59 S N -0.805 115.073 115.700 0.298 0.000 2.607 59 S HA 0.608 5.078 4.470 0.000 0.000 0.273 59 S C 0.230 174.729 174.600 -0.169 0.000 1.148 59 S CA -0.959 57.338 58.200 0.163 0.000 0.833 59 S CB 0.874 64.129 63.200 0.092 0.000 1.130 59 S HN 0.153 nan 8.310 nan 0.000 0.470 60 L N 0.455 121.366 121.223 -0.519 0.000 2.313 60 L HA 0.060 4.400 4.340 0.000 0.000 0.214 60 L C 1.332 178.010 176.870 -0.319 0.000 1.119 60 L CA 0.878 55.403 54.840 -0.525 0.000 0.809 60 L CB -0.456 41.226 42.059 -0.628 0.000 0.933 60 L HN 0.683 nan 8.230 nan 0.000 0.449 61 D N -0.231 120.042 120.400 -0.211 0.000 2.234 61 D HA -0.159 4.481 4.640 0.000 0.000 0.205 61 D C 1.661 177.884 176.300 -0.128 0.000 0.962 61 D CA 0.938 54.850 54.000 -0.147 0.000 0.855 61 D CB 0.134 40.880 40.800 -0.091 0.000 0.951 61 D HN 0.272 nan 8.370 nan 0.000 0.500 62 D N 0.422 120.761 120.400 -0.102 0.000 2.149 62 D HA -0.108 4.532 4.640 0.000 0.000 0.201 62 D C 2.042 178.270 176.300 -0.120 0.000 0.972 62 D CA 0.691 54.664 54.000 -0.044 0.000 0.835 62 D CB 0.212 41.043 40.800 0.051 0.000 0.966 62 D HN -0.003 nan 8.370 nan 0.000 0.476 63 R N 0.137 120.447 120.500 -0.317 0.000 2.073 63 R HA -0.124 4.216 4.340 0.000 0.000 0.234 63 R C 2.153 178.149 176.300 -0.507 0.000 1.134 63 R CA 1.581 57.190 56.100 -0.818 0.000 0.952 63 R CB -0.432 29.144 30.300 -1.206 0.000 0.850 63 R HN 0.169 nan 8.270 nan 0.000 0.433 64 A N 0.985 123.598 122.820 -0.346 0.000 1.908 64 A HA -0.223 4.097 4.320 0.000 0.000 0.218 64 A C 2.075 179.555 177.584 -0.174 0.000 1.181 64 A CA 1.742 53.637 52.037 -0.236 0.000 0.627 64 A CB -0.639 18.253 19.000 -0.179 0.000 0.818 64 A HN 0.587 nan 8.150 nan 0.000 0.445 65 E N -0.651 119.465 120.200 -0.139 0.000 2.051 65 E HA -0.197 4.153 4.350 0.000 0.000 0.192 65 E C 2.401 178.955 176.600 -0.078 0.000 0.991 65 E CA 1.147 57.495 56.400 -0.086 0.000 0.799 65 E CB -0.094 29.574 29.700 -0.053 0.000 0.748 65 E HN 0.582 nan 8.360 nan 0.000 0.449 66 R N -0.015 120.439 120.500 -0.077 0.000 2.075 66 R HA -0.054 4.286 4.340 0.000 0.000 0.232 66 R C 2.458 178.685 176.300 -0.122 0.000 1.126 66 R CA 1.100 57.178 56.100 -0.036 0.000 0.963 66 R CB -0.128 30.216 30.300 0.074 0.000 0.858 66 R HN 0.061 nan 8.270 nan 0.000 0.435 67 R N 0.076 120.464 120.500 -0.188 0.000 2.148 67 R HA 0.001 4.341 4.340 0.000 0.000 0.227 67 R C 2.198 178.384 176.300 -0.190 0.000 1.103 67 R CA 1.025 56.992 56.100 -0.221 0.000 0.983 67 R CB -0.154 30.010 30.300 -0.228 0.000 0.874 67 R HN 0.194 nan 8.270 nan 0.000 0.451 68 A N 1.241 123.972 122.820 -0.148 0.000 1.898 68 A HA -0.121 4.199 4.320 0.000 0.000 0.216 68 A C 2.040 179.549 177.584 -0.126 0.000 1.181 68 A CA 0.949 52.920 52.037 -0.110 0.000 0.620 68 A CB -0.215 18.735 19.000 -0.083 0.000 0.819 68 A HN 0.177 nan 8.150 nan 0.000 0.442 69 R N -1.264 119.151 120.500 -0.143 0.000 2.090 69 R HA 0.043 4.383 4.340 0.000 0.000 0.228 69 R C 1.027 177.060 176.300 -0.446 0.000 1.110 69 R CA 0.482 56.486 56.100 -0.161 0.000 0.973 69 R CB -0.613 29.675 30.300 -0.020 0.000 0.869 69 R HN 0.495 nan 8.270 nan 0.000 0.440 73 D N 2.366 122.760 120.400 -0.009 0.000 2.412 73 D HA 0.166 4.806 4.640 0.000 0.000 0.257 73 D C -1.102 175.290 176.300 0.152 0.000 1.217 73 D CA -0.905 53.142 54.000 0.078 0.000 0.897 73 D CB 1.332 42.179 40.800 0.077 0.000 1.132 73 D HN 0.238 nan 8.370 nan 0.000 0.493 74 P HA -0.123 nan 4.420 nan 0.000 0.222 74 P C 1.015 178.390 177.300 0.124 0.000 1.147 74 P CA 0.757 63.917 63.100 0.101 0.000 0.790 74 P CB 0.400 32.142 31.700 0.069 0.000 0.780 75 R N -1.399 119.199 120.500 0.164 0.000 2.119 75 R HA -0.039 4.301 4.340 0.000 0.000 0.222 75 R C 2.442 178.902 176.300 0.267 0.000 1.088 75 R CA 1.008 57.215 56.100 0.177 0.000 0.984 75 R CB -0.677 29.725 30.300 0.170 0.000 0.884 75 R HN 0.348 nan 8.270 nan 0.000 0.447 76 W N 1.484 122.836 121.300 0.087 0.000 2.409 76 W HA -0.079 4.581 4.660 0.000 0.000 0.299 76 W C 1.224 177.827 176.519 0.139 0.000 1.203 76 W CA 0.904 58.325 57.345 0.126 0.000 1.298 76 W CB 0.077 29.563 29.460 0.042 0.000 1.127 76 W HN 0.045 nan 8.180 nan 0.000 0.528 77 L N 0.596 121.885 121.223 0.111 0.000 2.201 77 L HA -0.182 4.158 4.340 0.000 0.000 0.212 77 L C 2.414 179.242 176.870 -0.070 0.000 1.105 77 L CA 1.124 55.946 54.840 -0.031 0.000 0.775 77 L CB -0.928 41.149 42.059 0.031 0.000 0.913 77 L HN -0.174 nan 8.230 nan 0.000 0.440 78 S N -0.422 115.278 115.700 0.001 0.000 2.436 78 S HA -0.078 4.392 4.470 0.000 0.000 0.228 78 S C 1.641 176.225 174.600 -0.028 0.000 1.014 78 S CA 0.693 58.890 58.200 -0.006 0.000 0.950 78 S CB -0.158 63.067 63.200 0.041 0.000 0.784 78 S HN 0.398 nan 8.310 nan 0.000 0.504 79 F N 2.600 122.435 119.950 -0.192 0.000 2.179 79 F HA 0.181 4.708 4.527 0.000 0.000 0.292 79 F C 1.641 177.223 175.800 -0.363 0.000 1.089 79 F CA 0.639 58.484 58.000 -0.258 0.000 1.295 79 F CB -0.612 38.220 39.000 -0.281 0.000 1.041 79 F HN 0.017 nan 8.300 nan 0.000 0.487 80 L N 0.831 121.568 121.223 -0.811 0.000 2.054 80 L HA -0.255 4.085 4.340 0.000 0.000 0.220 80 L C -0.469 176.031 176.870 -0.618 0.000 1.081 80 L CA 2.020 56.359 54.840 -0.835 0.000 0.780 80 L CB -2.346 39.367 42.059 -0.577 0.000 0.893 80 L HN 0.162 nan 8.230 nan 0.000 0.438 81 P HA -0.165 nan 4.420 nan 0.000 0.223 81 P C 1.029 178.142 177.300 -0.311 0.000 1.144 81 P CA 1.292 64.216 63.100 -0.293 0.000 0.783 81 P CB -0.021 31.559 31.700 -0.199 0.000 0.771 82 K N -0.635 119.489 120.400 -0.459 0.000 2.418 82 K HA 0.094 4.414 4.320 0.000 0.000 0.195 82 K C 1.613 178.000 176.600 -0.356 0.000 1.035 82 K CA 0.854 56.912 56.287 -0.382 0.000 1.003 82 K CB -0.080 32.187 32.500 -0.388 0.000 0.793 82 K HN 0.339 nan 8.250 nan 0.000 0.494 83 I N -4.067 116.242 120.570 -0.435 0.000 4.557 83 I HA 0.177 4.347 4.170 0.000 0.000 0.333 83 I C 1.848 177.883 176.117 -0.136 0.000 1.332 83 I CA -0.427 60.745 61.300 -0.213 0.000 1.240 83 I CB 0.213 38.079 38.000 -0.224 0.000 1.312 83 I HN -0.183 nan 8.210 nan 0.000 0.457 84 R N 1.860 122.230 120.500 -0.218 0.000 2.127 84 R HA -0.145 4.195 4.340 0.000 0.000 0.238 84 R C 0.868 177.105 176.300 -0.105 0.000 1.134 84 R CA 2.275 58.276 56.100 -0.165 0.000 0.975 84 R CB -0.061 30.131 30.300 -0.181 0.000 0.865 84 R HN 0.415 nan 8.270 nan 0.000 0.447 85 D N -0.396 119.952 120.400 -0.086 0.000 2.369 85 D HA 0.034 4.674 4.640 0.000 0.000 0.211 85 D C 1.416 177.701 176.300 -0.025 0.000 1.077 85 D CA 0.207 54.174 54.000 -0.054 0.000 0.842 85 D CB 0.473 41.242 40.800 -0.053 0.000 0.947 85 D HN 0.299 nan 8.370 nan 0.000 0.509 86 L N 0.141 121.362 121.223 -0.003 0.000 2.307 86 L HA 0.199 4.539 4.340 0.000 0.000 0.211 86 L C 0.912 177.800 176.870 0.030 0.000 1.099 86 L CA 0.423 55.291 54.840 0.046 0.000 0.816 86 L CB 0.327 42.472 42.059 0.143 0.000 0.952 86 L HN -0.157 nan 8.230 nan 0.000 0.455 87 I N 0.038 120.606 120.570 -0.003 0.000 2.325 87 I HA 0.041 4.211 4.170 0.000 0.000 0.291 87 I C 0.914 177.003 176.117 -0.047 0.000 1.019 87 I CA 0.044 61.313 61.300 -0.052 0.000 1.302 87 I CB 1.547 39.443 38.000 -0.174 0.000 1.401 87 I HN 0.118 nan 8.210 nan 0.000 0.485 88 E N 4.249 124.437 120.200 -0.020 0.000 2.079 88 E HA 0.127 4.477 4.350 0.000 0.000 0.191 88 E C -0.256 176.340 176.600 -0.005 0.000 0.961 88 E CA 0.730 57.124 56.400 -0.010 0.000 0.823 88 E CB 0.588 30.291 29.700 0.005 0.000 0.789 88 E HN 0.363 nan 8.360 nan 0.000 0.459 89 V N 0.561 120.485 119.914 0.017 0.000 2.789 89 V HA 0.713 4.833 4.120 0.000 0.000 0.311 89 V C -0.682 175.460 176.094 0.081 0.000 1.073 89 V CA -0.740 61.582 62.300 0.037 0.000 0.921 89 V CB 1.703 33.554 31.823 0.046 0.000 1.009 89 V HN 0.268 nan 8.190 nan 0.000 0.426 90 A N 3.475 126.350 122.820 0.092 0.000 2.593 90 A HA 1.038 5.358 4.320 0.000 0.000 0.290 90 A C -1.036 176.651 177.584 0.172 0.000 1.126 90 A CA -0.479 51.682 52.037 0.206 0.000 0.695 90 A CB 2.270 21.359 19.000 0.149 0.000 1.290 90 A HN 1.071 nan 8.150 nan 0.000 0.414 91 E N 0.162 120.494 120.200 0.220 0.000 2.392 91 E HA 0.503 4.854 4.350 0.000 0.000 0.281 91 E C -1.891 174.790 176.600 0.135 0.000 1.088 91 E CA -0.950 55.534 56.400 0.140 0.000 0.850 91 E CB 1.277 31.034 29.700 0.095 0.000 1.267 91 E HN 0.753 nan 8.360 nan 0.000 0.438 92 N N 0.776 119.534 118.700 0.097 0.000 2.357 92 N HA 0.530 5.270 4.740 0.000 0.000 0.284 92 N C -1.484 174.063 175.510 0.062 0.000 1.236 92 N CA -0.889 52.205 53.050 0.074 0.000 0.774 92 N CB 2.453 40.990 38.487 0.083 0.000 1.534 92 N HN 0.719 nan 8.380 nan 0.000 0.478 93 K N 0.099 120.538 120.400 0.066 0.000 2.532 93 K HA 0.564 4.884 4.320 0.000 0.000 0.265 93 K C -1.094 175.569 176.600 0.106 0.000 0.948 93 K CA -0.890 55.441 56.287 0.073 0.000 0.842 93 K CB 1.642 34.181 32.500 0.065 0.000 1.392 93 K HN 0.286 nan 8.250 nan 0.000 0.436 97 P HA 0.314 nan 4.420 nan 0.000 0.279 97 P C -0.878 176.263 177.300 -0.264 0.000 1.239 97 P CA -0.505 62.462 63.100 -0.222 0.000 0.789 97 P CB 1.143 32.748 31.700 -0.158 0.000 0.933 98 A N 3.092 125.661 122.820 -0.419 0.000 2.366 98 A HA 0.156 4.476 4.320 0.000 0.000 0.249 98 A C 1.530 178.747 177.584 -0.611 0.000 1.084 98 A CA -0.428 51.220 52.037 -0.647 0.000 0.794 98 A CB 0.169 18.405 19.000 -1.273 0.000 1.034 98 A HN 0.578 nan 8.150 nan 0.000 0.491 99 R N -0.054 120.148 120.500 -0.497 0.000 2.159 99 R HA -0.161 4.179 4.340 0.000 0.000 0.237 99 R C 0.620 176.818 176.300 -0.168 0.000 1.131 99 R CA 2.072 58.035 56.100 -0.228 0.000 0.982 99 R CB -0.449 29.816 30.300 -0.059 0.000 0.868 99 R HN 0.836 nan 8.270 nan 0.000 0.453 100 F N -1.378 118.554 119.950 -0.031 0.000 2.645 100 F HA 0.382 4.910 4.527 0.000 0.000 0.300 100 F C 0.275 176.050 175.800 -0.041 0.000 1.115 100 F CA -0.909 57.072 58.000 -0.031 0.000 1.355 100 F CB -0.051 38.931 39.000 -0.029 0.000 1.026 100 F HN -0.275 nan 8.300 nan 0.000 0.536 101 S N 1.525 117.094 115.700 -0.218 0.000 2.537 101 S HA 0.360 4.830 4.470 0.000 0.000 0.275 101 S C -1.219 173.339 174.600 -0.071 0.000 1.272 101 S CA -1.145 56.964 58.200 -0.151 0.000 1.050 101 S CB 1.094 64.124 63.200 -0.284 0.000 0.961 101 S HN 0.016 nan 8.310 nan 0.000 0.496 102 P HA 0.015 nan 4.420 nan 0.000 0.216 102 P C 0.137 177.425 177.300 -0.019 0.000 1.153 102 P CA 0.838 63.929 63.100 -0.014 0.000 0.848 102 P CB 0.057 31.753 31.700 -0.008 0.000 0.787 103 L N 0.000 121.185 121.223 -0.063 0.000 2.949 103 L HA 0.000 4.340 4.340 0.000 0.000 0.249 103 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 103 L CB 0.000 41.907 42.059 -0.253 0.000 0.961 103 L HN 0.000 nan 8.230 nan 0.000 0.502