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 2fdo_1_B DATA FIRST_RESID -1 DATA SEQUENCE GHXPAYVFSK ESFLKFLEGH LEDDVVVVVS SDVTDFCKKL SESXVGEKEY DATA SEQUENCE CFAEFAFPAD IFDADEDEID EXXKYAIVFV EKEKLSEAGR NAIR 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -1 G C 0.000 174.428 174.900 -0.787 0.000 0.946 -1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 3 A N 0.567 123.181 122.820 -0.343 0.000 2.401 3 A HA 0.596 4.917 4.320 0.001 0.000 0.259 3 A C -1.131 176.061 177.584 -0.653 0.000 1.103 3 A CA 0.074 51.907 52.037 -0.339 0.000 0.789 3 A CB -0.166 18.714 19.000 -0.200 0.000 1.035 3 A HN 0.460 nan 8.150 nan 0.000 0.491 4 Y N 1.788 122.006 120.300 -0.137 0.000 2.376 4 Y HA 0.457 5.008 4.550 0.001 0.000 0.326 4 Y C -0.234 175.459 175.900 -0.346 0.000 0.970 4 Y CA -0.585 57.340 58.100 -0.292 0.000 1.248 4 Y CB 1.781 40.152 38.460 -0.150 0.000 1.117 4 Y HN 0.377 nan 8.280 nan 0.000 0.476 5 V N 4.692 124.377 119.914 -0.383 0.000 2.448 5 V HA 0.463 4.584 4.120 0.001 0.000 0.295 5 V C -0.718 175.114 176.094 -0.437 0.000 1.025 5 V CA -1.078 61.051 62.300 -0.284 0.000 0.859 5 V CB 1.238 32.953 31.823 -0.181 0.000 0.988 5 V HN 0.447 nan 8.190 nan 0.000 0.431 6 F N 2.134 122.028 119.950 -0.093 0.000 2.520 6 F HA 0.547 5.075 4.527 0.001 0.000 0.322 6 F C 0.846 176.638 175.800 -0.015 0.000 1.103 6 F CA -0.555 57.422 58.000 -0.037 0.000 0.926 6 F CB 2.142 41.140 39.000 -0.005 0.000 1.154 6 F HN 0.575 nan 8.300 nan 0.000 0.453 7 S N 1.697 117.516 115.700 0.199 0.000 2.576 7 S HA 0.276 4.747 4.470 0.001 0.000 0.272 7 S C 1.277 176.013 174.600 0.226 0.000 1.352 7 S CA -0.094 58.202 58.200 0.159 0.000 1.021 7 S CB 1.120 64.396 63.200 0.126 0.000 0.887 7 S HN 0.887 nan 8.310 nan 0.000 0.542 8 K N 1.450 121.961 120.400 0.186 0.000 2.044 8 K HA -0.165 4.155 4.320 0.001 0.000 0.210 8 K C 2.007 178.742 176.600 0.225 0.000 1.049 8 K CA 2.241 58.665 56.287 0.229 0.000 0.927 8 K CB -1.705 30.899 32.500 0.173 0.000 0.713 8 K HN 0.881 nan 8.250 nan 0.000 0.443 9 E N 0.273 120.568 120.200 0.159 0.000 2.077 9 E HA -0.106 4.244 4.350 0.001 0.000 0.193 9 E C 2.401 179.086 176.600 0.143 0.000 0.989 9 E CA 1.450 57.924 56.400 0.123 0.000 0.800 9 E CB -0.021 29.733 29.700 0.091 0.000 0.746 9 E HN 0.599 nan 8.360 nan 0.000 0.452 10 S N 0.468 116.295 115.700 0.212 0.000 2.428 10 S HA -0.094 4.377 4.470 0.001 0.000 0.230 10 S C 1.503 176.256 174.600 0.255 0.000 1.014 10 S CA 0.385 58.754 58.200 0.282 0.000 0.957 10 S CB -0.186 63.259 63.200 0.409 0.000 0.784 10 S HN 0.268 nan 8.310 nan 0.000 0.499 11 F N 2.718 122.695 119.950 0.044 0.000 2.146 11 F HA 0.047 4.574 4.527 0.001 0.000 0.298 11 F C 1.645 177.390 175.800 -0.093 0.000 1.096 11 F CA 0.878 58.757 58.000 -0.202 0.000 1.275 11 F CB -0.573 38.357 39.000 -0.116 0.000 1.008 11 F HN 0.077 nan 8.300 nan 0.000 0.480 12 L N 0.095 121.226 121.223 -0.153 0.000 2.042 12 L HA -0.252 4.089 4.340 0.001 0.000 0.210 12 L C 2.434 179.193 176.870 -0.184 0.000 1.076 12 L CA 1.698 56.401 54.840 -0.229 0.000 0.749 12 L CB -0.717 41.297 42.059 -0.074 0.000 0.893 12 L HN 0.058 nan 8.230 nan 0.000 0.432 13 K N -0.559 119.800 120.400 -0.068 0.000 2.026 13 K HA -0.200 4.120 4.320 0.001 0.000 0.208 13 K C 2.020 178.589 176.600 -0.050 0.000 1.048 13 K CA 1.568 57.837 56.287 -0.029 0.000 0.929 13 K CB -0.380 32.152 32.500 0.054 0.000 0.713 13 K HN 0.070 nan 8.250 nan 0.000 0.439 14 F N 2.013 121.821 119.950 -0.237 0.000 2.091 14 F HA -0.240 4.288 4.527 0.001 0.000 0.299 14 F C 1.688 177.297 175.800 -0.318 0.000 1.103 14 F CA 1.479 59.285 58.000 -0.324 0.000 1.228 14 F CB -0.337 38.205 39.000 -0.763 0.000 0.984 14 F HN -0.088 nan 8.300 nan 0.000 0.477 15 L N 0.104 120.983 121.223 -0.573 0.000 2.012 15 L HA -0.241 4.099 4.340 0.001 0.000 0.210 15 L C 2.529 179.186 176.870 -0.355 0.000 1.073 15 L CA 1.995 56.491 54.840 -0.573 0.000 0.748 15 L CB -0.895 40.831 42.059 -0.555 0.000 0.891 15 L HN 0.242 nan 8.230 nan 0.000 0.431 16 E N 0.567 120.616 120.200 -0.253 0.000 2.077 16 E HA -0.179 4.171 4.350 0.001 0.000 0.193 16 E C 2.073 178.578 176.600 -0.159 0.000 0.989 16 E CA 1.559 57.858 56.400 -0.168 0.000 0.800 16 E CB -0.411 29.218 29.700 -0.117 0.000 0.746 16 E HN 0.341 nan 8.360 nan 0.000 0.452 17 G N -1.442 107.264 108.800 -0.157 0.000 2.448 17 G HA2 -0.232 3.728 3.960 0.001 0.000 0.219 17 G HA3 -0.232 3.728 3.960 0.001 0.000 0.219 17 G C 0.876 175.583 174.900 -0.320 0.000 1.127 17 G CA 1.092 46.082 45.100 -0.183 0.000 0.766 17 G HN 0.376 nan 8.290 nan 0.000 0.552 18 H N -1.089 117.728 119.070 -0.422 0.000 2.652 18 H HA 0.384 4.940 4.556 0.001 0.000 0.274 18 H C 0.330 175.516 175.328 -0.236 0.000 1.021 18 H CA -0.378 55.441 56.048 -0.381 0.000 1.187 18 H CB 0.432 29.806 29.762 -0.645 0.000 1.505 18 H HN 0.137 nan 8.280 nan 0.000 0.530 19 L N 2.129 123.271 121.223 -0.135 0.000 2.259 19 L HA 0.323 4.663 4.340 0.001 0.000 0.288 19 L C 0.757 177.577 176.870 -0.084 0.000 1.051 19 L CA -0.598 54.184 54.840 -0.097 0.000 0.824 19 L CB 0.370 42.365 42.059 -0.106 0.000 1.206 19 L HN 0.325 nan 8.230 nan 0.000 0.429 20 E N 1.335 121.497 120.200 -0.062 0.000 2.422 20 E HA 0.223 4.573 4.350 0.001 0.000 0.260 20 E C 1.001 177.575 176.600 -0.044 0.000 1.108 20 E CA 0.452 56.820 56.400 -0.053 0.000 0.943 20 E CB 0.092 29.769 29.700 -0.038 0.000 0.961 20 E HN 0.794 nan 8.360 nan 0.000 0.443 21 D N -0.387 119.989 120.400 -0.039 0.000 2.092 21 D HA -0.044 4.596 4.640 0.001 0.000 0.193 21 D C 1.660 177.944 176.300 -0.026 0.000 0.994 21 D CA 2.080 56.060 54.000 -0.034 0.000 0.828 21 D CB -0.816 39.966 40.800 -0.030 0.000 0.963 21 D HN 0.941 nan 8.370 nan 0.000 0.450 22 D N -0.368 120.020 120.400 -0.020 0.000 2.434 22 D HA 0.443 5.083 4.640 0.001 0.000 0.232 22 D C 0.821 177.115 176.300 -0.009 0.000 1.166 22 D CA 0.592 54.584 54.000 -0.013 0.000 0.830 22 D CB -0.795 40.000 40.800 -0.009 0.000 0.960 22 D HN 0.808 nan 8.370 nan 0.000 0.497 23 V N -2.296 117.611 119.914 -0.013 0.000 2.973 23 V HA 0.843 4.963 4.120 0.001 0.000 0.314 23 V C 0.559 176.647 176.094 -0.011 0.000 1.066 23 V CA -0.650 61.647 62.300 -0.005 0.000 1.021 23 V CB 1.277 33.099 31.823 -0.001 0.000 1.076 23 V HN 0.503 nan 8.190 nan 0.000 0.462 24 V N 0.409 120.319 119.914 -0.006 0.000 3.019 24 V HA 0.848 4.968 4.120 0.001 0.000 0.317 24 V C -0.250 175.834 176.094 -0.016 0.000 1.094 24 V CA -0.808 61.481 62.300 -0.018 0.000 1.000 24 V CB 1.672 33.479 31.823 -0.026 0.000 1.060 24 V HN 0.845 nan 8.190 nan 0.000 0.443 25 V N 2.038 121.935 119.914 -0.028 0.000 2.357 25 V HA 0.424 4.544 4.120 0.001 0.000 0.284 25 V C 0.042 176.101 176.094 -0.057 0.000 1.018 25 V CA -0.542 61.739 62.300 -0.031 0.000 0.841 25 V CB 1.229 33.038 31.823 -0.024 0.000 0.991 25 V HN 0.726 nan 8.190 nan 0.000 0.437 26 V N 6.033 125.895 119.914 -0.086 0.000 2.461 26 V HA 0.342 4.462 4.120 0.001 0.000 0.275 26 V C 0.097 176.083 176.094 -0.180 0.000 1.047 26 V CA -0.198 62.014 62.300 -0.146 0.000 0.955 26 V CB 1.571 33.272 31.823 -0.203 0.000 0.988 26 V HN 0.637 nan 8.190 nan 0.000 0.471 27 V N 4.453 124.289 119.914 -0.129 0.000 2.495 27 V HA 0.590 4.711 4.120 0.001 0.000 0.298 27 V C 0.007 176.058 176.094 -0.073 0.000 1.031 27 V CA -0.270 61.971 62.300 -0.100 0.000 0.871 27 V CB 1.992 33.796 31.823 -0.030 0.000 0.988 27 V HN 0.872 nan 8.190 nan 0.000 0.432 28 S N 2.568 118.223 115.700 -0.075 0.000 2.532 28 S HA 0.449 4.920 4.470 0.001 0.000 0.299 28 S C 0.510 175.199 174.600 0.148 0.000 1.105 28 S CA 0.049 58.297 58.200 0.081 0.000 1.018 28 S CB 1.821 65.149 63.200 0.214 0.000 1.021 28 S HN 0.953 nan 8.310 nan 0.000 0.483 29 S N 2.321 118.144 115.700 0.205 0.000 2.575 29 S HA 0.210 4.681 4.470 0.001 0.000 0.237 29 S C -0.125 174.659 174.600 0.307 0.000 0.975 29 S CA -0.402 57.964 58.200 0.276 0.000 0.960 29 S CB -0.080 63.225 63.200 0.174 0.000 0.822 29 S HN 0.662 nan 8.310 nan 0.000 0.472 30 D N 2.673 123.275 120.400 0.338 0.000 2.517 30 D HA 0.207 4.847 4.640 0.001 0.000 0.220 30 D C -0.469 175.951 176.300 0.200 0.000 1.158 30 D CA -0.193 53.949 54.000 0.236 0.000 0.992 30 D CB 0.381 41.311 40.800 0.217 0.000 1.058 30 D HN 0.102 nan 8.370 nan 0.000 0.516 31 V N 3.407 123.366 119.914 0.076 0.000 2.415 31 V HA 0.083 4.203 4.120 0.001 0.000 0.267 31 V C 1.818 177.877 176.094 -0.058 0.000 1.042 31 V CA 0.281 62.492 62.300 -0.149 0.000 1.000 31 V CB 0.742 32.448 31.823 -0.195 0.000 1.015 31 V HN 0.594 nan 8.190 nan 0.000 0.478 32 T N -0.314 114.208 114.554 -0.054 0.000 3.065 32 T HA 0.165 4.516 4.350 0.001 0.000 0.252 32 T C 0.282 174.981 174.700 -0.002 0.000 1.099 32 T CA 0.086 62.183 62.100 -0.005 0.000 1.063 32 T CB 0.254 69.131 68.868 0.014 0.000 0.948 32 T HN 0.590 nan 8.240 nan 0.000 0.506 33 D N -0.626 119.769 120.400 -0.009 0.000 2.685 33 D HA 0.505 5.145 4.640 0.001 0.000 0.236 33 D C -2.221 174.140 176.300 0.102 0.000 1.233 33 D CA -0.746 53.277 54.000 0.038 0.000 0.760 33 D CB 2.015 42.824 40.800 0.015 0.000 1.410 33 D HN 0.130 nan 8.370 nan 0.000 0.439 34 F N 2.583 122.514 119.950 -0.033 0.000 2.635 34 F HA 0.579 5.106 4.527 0.001 0.000 0.314 34 F C -1.164 174.655 175.800 0.032 0.000 1.119 34 F CA -0.424 57.573 58.000 -0.005 0.000 1.000 34 F CB 0.724 39.704 39.000 -0.032 0.000 1.278 34 F HN 0.766 nan 8.300 nan 0.000 0.446 35 C N 2.652 121.593 119.300 -0.599 0.000 3.249 35 C HA 0.700 5.160 4.460 0.001 0.000 0.350 35 C C -2.079 172.731 174.990 -0.300 0.000 1.431 35 C CA -1.228 57.614 59.018 -0.293 0.000 1.209 35 C CB 1.825 29.496 27.740 -0.114 0.000 1.546 35 C HN 0.930 nan 8.230 nan 0.000 0.450 36 K N 0.902 121.257 120.400 -0.076 0.000 2.318 36 K HA 0.751 5.071 4.320 0.001 0.000 0.249 36 K C -1.111 175.541 176.600 0.086 0.000 0.942 36 K CA -0.473 55.850 56.287 0.061 0.000 0.808 36 K CB 2.289 34.807 32.500 0.031 0.000 1.189 36 K HN 0.706 nan 8.250 nan 0.000 0.428 37 K N 1.827 122.363 120.400 0.228 0.000 2.512 37 K HA 0.504 4.824 4.320 0.001 0.000 0.263 37 K C -0.882 175.855 176.600 0.229 0.000 0.966 37 K CA -0.806 55.552 56.287 0.118 0.000 0.851 37 K CB 1.863 34.300 32.500 -0.106 0.000 1.395 37 K HN 0.297 nan 8.250 nan 0.000 0.440 38 L N 1.025 122.336 121.223 0.145 0.000 2.344 38 L HA 0.568 4.908 4.340 0.001 0.000 0.272 38 L C -0.381 176.608 176.870 0.198 0.000 1.035 38 L CA -0.616 54.320 54.840 0.160 0.000 0.807 38 L CB 1.868 43.975 42.059 0.081 0.000 1.237 38 L HN 0.736 nan 8.230 nan 0.000 0.442 39 S N -1.074 114.766 115.700 0.232 0.000 2.546 39 S HA 0.610 5.080 4.470 0.001 0.000 0.272 39 S C -0.489 174.200 174.600 0.148 0.000 1.140 39 S CA -0.908 57.409 58.200 0.194 0.000 0.920 39 S CB 1.455 64.804 63.200 0.248 0.000 1.083 39 S HN 0.650 nan 8.310 nan 0.000 0.476 40 E N 1.007 121.260 120.200 0.089 0.000 2.398 40 E HA 0.640 4.990 4.350 0.001 0.000 0.263 40 E C 0.389 177.029 176.600 0.067 0.000 1.046 40 E CA -0.144 56.295 56.400 0.066 0.000 0.908 40 E CB 0.434 30.158 29.700 0.040 0.000 0.963 40 E HN 1.344 nan 8.360 nan 0.000 0.431 44 G N 0.832 109.645 108.800 0.021 0.000 2.796 44 G HA2 -0.101 3.859 3.960 0.001 0.000 0.571 44 G HA3 -0.101 3.859 3.960 0.001 0.000 0.571 44 G C -0.387 174.533 174.900 0.032 0.000 1.370 44 G CA 0.224 45.336 45.100 0.021 0.000 0.856 44 G HN 1.413 nan 8.290 nan 0.000 0.538 45 E N 0.137 120.354 120.200 0.029 0.000 2.392 45 E HA 0.518 4.868 4.350 0.001 0.000 0.264 45 E C 0.502 177.120 176.600 0.031 0.000 1.024 45 E CA 0.175 56.599 56.400 0.041 0.000 0.903 45 E CB 0.303 30.022 29.700 0.031 0.000 0.963 45 E HN 0.520 nan 8.360 nan 0.000 0.432 46 K N 2.755 123.189 120.400 0.058 0.000 2.433 46 K HA 0.377 4.698 4.320 0.001 0.000 0.252 46 K C -0.989 175.591 176.600 -0.034 0.000 1.015 46 K CA -0.923 55.353 56.287 -0.019 0.000 0.860 46 K CB 1.949 34.429 32.500 -0.034 0.000 1.359 46 K HN 0.418 nan 8.250 nan 0.000 0.452 47 E N 1.176 121.238 120.200 -0.230 0.000 2.222 47 E HA 0.345 4.696 4.350 0.001 0.000 0.267 47 E C -1.614 174.694 176.600 -0.486 0.000 0.884 47 E CA -0.620 55.676 56.400 -0.174 0.000 0.764 47 E CB 1.136 30.776 29.700 -0.100 0.000 1.169 47 E HN 0.403 nan 8.360 nan 0.000 0.413 48 Y N 0.901 121.189 120.300 -0.020 0.000 2.499 48 Y HA 0.384 4.935 4.550 0.001 0.000 0.347 48 Y C -0.246 175.502 175.900 -0.254 0.000 0.987 48 Y CA -0.804 57.141 58.100 -0.258 0.000 1.044 48 Y CB 1.510 39.592 38.460 -0.630 0.000 1.245 48 Y HN 0.496 nan 8.280 nan 0.000 0.461 49 C N 2.396 121.543 119.300 -0.255 0.000 2.370 49 C HA 0.603 5.064 4.460 0.001 0.000 0.354 49 C C -0.692 173.958 174.990 -0.567 0.000 1.218 49 C CA -1.008 57.825 59.018 -0.307 0.000 2.154 49 C CB -0.647 26.977 27.740 -0.194 0.000 2.391 49 C HN 0.545 nan 8.230 nan 0.000 0.540 50 F N 1.432 121.123 119.950 -0.432 0.000 2.507 50 F HA 0.609 5.137 4.527 0.001 0.000 0.328 50 F C 0.368 175.989 175.800 -0.300 0.000 1.136 50 F CA -0.284 57.555 58.000 -0.269 0.000 0.930 50 F CB 1.199 40.072 39.000 -0.211 0.000 1.166 50 F HN 0.734 nan 8.300 nan 0.000 0.436 51 A N 3.102 125.948 122.820 0.044 0.000 2.343 51 A HA 0.659 4.980 4.320 0.001 0.000 0.308 51 A C -1.021 176.532 177.584 -0.052 0.000 1.092 51 A CA -0.609 51.458 52.037 0.050 0.000 0.751 51 A CB 1.317 20.426 19.000 0.182 0.000 1.203 51 A HN 0.743 nan 8.150 nan 0.000 0.452 52 E N 2.129 122.210 120.200 -0.199 0.000 2.199 52 E HA 0.695 5.046 4.350 0.001 0.000 0.269 52 E C -1.784 174.649 176.600 -0.279 0.000 0.899 52 E CA -0.389 55.962 56.400 -0.081 0.000 0.772 52 E CB 1.039 30.741 29.700 0.003 0.000 1.155 52 E HN 0.477 nan 8.360 nan 0.000 0.408 53 F N 1.457 121.509 119.950 0.170 0.000 2.563 53 F HA 0.644 5.171 4.527 0.001 0.000 0.316 53 F C 0.095 176.013 175.800 0.197 0.000 1.076 53 F CA -0.768 57.356 58.000 0.207 0.000 0.921 53 F CB 2.119 41.283 39.000 0.273 0.000 1.209 53 F HN 0.491 nan 8.300 nan 0.000 0.462 54 A N 2.462 125.500 122.820 0.363 0.000 2.325 54 A HA 0.952 5.272 4.320 0.001 0.000 0.333 54 A C -1.464 176.313 177.584 0.321 0.000 1.155 54 A CA -0.516 51.623 52.037 0.170 0.000 0.814 54 A CB 0.762 19.827 19.000 0.108 0.000 1.206 54 A HN 0.788 nan 8.150 nan 0.000 0.482 55 F N -0.199 119.842 119.950 0.152 0.000 2.672 55 F HA 0.676 5.203 4.527 0.001 0.000 0.311 55 F C -2.906 172.978 175.800 0.140 0.000 1.113 55 F CA -2.138 55.946 58.000 0.140 0.000 0.996 55 F CB 0.397 39.487 39.000 0.151 0.000 1.286 55 F HN 0.386 nan 8.300 nan 0.000 0.441 56 P HA 0.304 nan 4.420 nan 0.000 0.268 56 P C 0.202 177.625 177.300 0.205 0.000 1.205 56 P CA -0.145 63.037 63.100 0.136 0.000 0.771 56 P CB 1.474 33.234 31.700 0.100 0.000 0.858 57 A N 1.830 124.749 122.820 0.165 0.000 2.067 57 A HA -0.101 4.219 4.320 0.001 0.000 0.217 57 A C 1.722 179.458 177.584 0.252 0.000 1.156 57 A CA 1.148 53.358 52.037 0.289 0.000 0.683 57 A CB -1.053 18.039 19.000 0.154 0.000 0.808 57 A HN 0.626 nan 8.150 nan 0.000 0.455 58 D N -0.057 120.414 120.400 0.118 0.000 2.378 58 D HA -0.113 4.527 4.640 0.001 0.000 0.222 58 D C 1.557 177.863 176.300 0.010 0.000 0.980 58 D CA 0.967 55.005 54.000 0.064 0.000 0.907 58 D CB -0.913 39.909 40.800 0.037 0.000 0.899 58 D HN 0.818 nan 8.370 nan 0.000 0.527 59 I N -4.335 116.186 120.570 -0.082 0.000 3.226 59 I HA 0.294 4.465 4.170 0.001 0.000 0.277 59 I C -0.041 175.865 176.117 -0.351 0.000 1.243 59 I CA -0.238 60.910 61.300 -0.253 0.000 1.459 59 I CB -0.432 37.353 38.000 -0.357 0.000 1.093 59 I HN -0.050 nan 8.210 nan 0.000 0.453 60 F N 2.574 122.564 119.950 0.066 0.000 2.408 60 F HA 0.411 4.939 4.527 0.001 0.000 0.344 60 F C 0.912 176.735 175.800 0.039 0.000 1.112 60 F CA -0.471 57.562 58.000 0.056 0.000 1.096 60 F CB 1.044 40.088 39.000 0.073 0.000 1.129 60 F HN 0.020 nan 8.300 nan 0.000 0.486 61 D N 3.035 123.562 120.400 0.211 0.000 2.563 61 D HA 0.636 5.276 4.640 0.001 0.000 0.222 61 D C -0.239 176.147 176.300 0.144 0.000 1.145 61 D CA -0.026 54.057 54.000 0.139 0.000 1.001 61 D CB 0.422 41.273 40.800 0.084 0.000 1.049 61 D HN 0.831 nan 8.370 nan 0.000 0.515 62 A N 1.548 124.457 122.820 0.147 0.000 2.577 62 A HA 0.607 4.927 4.320 0.001 0.000 0.297 62 A C -0.779 176.820 177.584 0.025 0.000 1.060 62 A CA -0.638 51.443 52.037 0.073 0.000 0.697 62 A CB 1.380 20.411 19.000 0.052 0.000 1.281 62 A HN 0.511 nan 8.150 nan 0.000 0.402 63 D N 0.608 121.004 120.400 -0.006 0.000 2.433 63 D HA 0.219 4.859 4.640 0.001 0.000 0.255 63 D C 0.890 177.152 176.300 -0.064 0.000 1.226 63 D CA 0.113 54.100 54.000 -0.022 0.000 1.015 63 D CB 0.475 41.268 40.800 -0.012 0.000 1.091 63 D HN 0.623 nan 8.370 nan 0.000 0.527 64 E N -0.614 119.553 120.200 -0.055 0.000 2.051 64 E HA -0.259 4.091 4.350 0.001 0.000 0.192 64 E C 1.910 178.464 176.600 -0.075 0.000 0.991 64 E CA 1.920 58.277 56.400 -0.072 0.000 0.799 64 E CB -0.476 29.195 29.700 -0.048 0.000 0.748 64 E HN 0.642 nan 8.360 nan 0.000 0.449 65 D N 0.338 120.706 120.400 -0.053 0.000 2.178 65 D HA -0.160 4.481 4.640 0.001 0.000 0.202 65 D C 1.750 178.016 176.300 -0.056 0.000 0.974 65 D CA 1.237 55.209 54.000 -0.046 0.000 0.841 65 D CB -0.513 40.268 40.800 -0.030 0.000 0.953 65 D HN 0.367 nan 8.370 nan 0.000 0.478 66 E N -0.371 119.790 120.200 -0.064 0.000 2.031 66 E HA -0.073 4.278 4.350 0.001 0.000 0.193 66 E C 2.274 178.799 176.600 -0.124 0.000 0.994 66 E CA 0.984 57.339 56.400 -0.074 0.000 0.800 66 E CB -0.167 29.498 29.700 -0.059 0.000 0.752 66 E HN 0.630 nan 8.360 nan 0.000 0.447 67 I N 1.316 121.765 120.570 -0.202 0.000 2.361 67 I HA -0.232 3.939 4.170 0.001 0.000 0.251 67 I C 2.180 178.209 176.117 -0.147 0.000 1.133 67 I CA 0.850 61.969 61.300 -0.302 0.000 1.413 67 I CB -0.170 37.526 38.000 -0.507 0.000 1.073 67 I HN 0.041 nan 8.210 nan 0.000 0.424 68 D N 0.799 121.141 120.400 -0.097 0.000 2.144 68 D HA -0.131 4.510 4.640 0.001 0.000 0.199 68 D C 1.247 177.519 176.300 -0.048 0.000 0.984 68 D CA 0.972 54.940 54.000 -0.052 0.000 0.834 68 D CB 0.078 40.854 40.800 -0.040 0.000 0.955 68 D HN 0.229 nan 8.370 nan 0.000 0.465 73 Y N -0.169 120.129 120.300 -0.003 0.000 2.544 73 Y HA 0.616 5.166 4.550 0.001 0.000 0.342 73 Y C -0.640 175.220 175.900 -0.067 0.000 1.062 73 Y CA -0.924 57.177 58.100 0.002 0.000 1.023 73 Y CB 2.715 41.202 38.460 0.045 0.000 1.308 73 Y HN 0.877 nan 8.280 nan 0.000 0.457 74 A N 3.455 126.344 122.820 0.115 0.000 2.310 74 A HA 0.863 5.183 4.320 0.001 0.000 0.299 74 A C -0.650 176.950 177.584 0.027 0.000 1.147 74 A CA -0.577 51.474 52.037 0.023 0.000 0.818 74 A CB 0.203 19.310 19.000 0.178 0.000 1.096 74 A HN 0.746 nan 8.150 nan 0.000 0.495 75 I N -0.589 119.943 120.570 -0.063 0.000 2.647 75 I HA 0.814 4.984 4.170 0.001 0.000 0.295 75 I C -1.425 174.557 176.117 -0.226 0.000 1.078 75 I CA -1.003 60.166 61.300 -0.217 0.000 1.048 75 I CB 2.260 40.057 38.000 -0.338 0.000 1.239 75 I HN 0.266 nan 8.210 nan 0.000 0.421 76 V N 5.304 125.011 119.914 -0.345 0.000 2.638 76 V HA 0.450 4.570 4.120 0.001 0.000 0.306 76 V C -0.832 175.008 176.094 -0.423 0.000 1.052 76 V CA -0.357 61.816 62.300 -0.212 0.000 0.885 76 V CB 1.770 33.566 31.823 -0.045 0.000 0.999 76 V HN 0.574 nan 8.190 nan 0.000 0.424 77 F N 3.419 123.333 119.950 -0.059 0.000 2.391 77 F HA 0.602 5.130 4.527 0.001 0.000 0.359 77 F C 0.134 175.908 175.800 -0.043 0.000 1.122 77 F CA -0.578 57.380 58.000 -0.070 0.000 1.120 77 F CB 1.573 40.541 39.000 -0.054 0.000 1.142 77 F HN 0.189 nan 8.300 nan 0.000 0.483 78 V N 3.322 123.282 119.914 0.077 0.000 2.409 78 V HA 0.241 4.362 4.120 0.001 0.000 0.290 78 V C -0.183 175.936 176.094 0.043 0.000 1.017 78 V CA -1.158 61.165 62.300 0.039 0.000 0.841 78 V CB 1.302 33.122 31.823 -0.006 0.000 1.003 78 V HN 0.596 nan 8.190 nan 0.000 0.426 79 E N 2.989 123.214 120.200 0.041 0.000 2.481 79 E HA 0.040 4.390 4.350 0.001 0.000 0.263 79 E C 0.997 177.606 176.600 0.016 0.000 0.992 79 E CA 0.154 56.571 56.400 0.029 0.000 0.938 79 E CB 0.665 30.377 29.700 0.020 0.000 0.933 79 E HN 0.504 nan 8.360 nan 0.000 0.453 80 K N 1.478 121.886 120.400 0.014 0.000 2.097 80 K HA -0.183 4.137 4.320 0.001 0.000 0.206 80 K C 1.842 178.442 176.600 -0.000 0.000 1.049 80 K CA 1.135 57.425 56.287 0.005 0.000 0.933 80 K CB 0.020 32.524 32.500 0.007 0.000 0.717 80 K HN 0.270 nan 8.250 nan 0.000 0.442 81 E N 0.629 120.830 120.200 0.002 0.000 2.284 81 E HA -0.138 4.212 4.350 0.001 0.000 0.200 81 E C 1.576 178.174 176.600 -0.003 0.000 1.008 81 E CA 1.067 57.467 56.400 -0.001 0.000 0.829 81 E CB -0.192 29.508 29.700 0.001 0.000 0.744 81 E HN 0.255 nan 8.360 nan 0.000 0.491 82 K N -0.769 119.630 120.400 -0.002 0.000 2.410 82 K HA 0.325 4.646 4.320 0.001 0.000 0.200 82 K C 0.480 177.074 176.600 -0.009 0.000 1.023 82 K CA -0.088 56.197 56.287 -0.003 0.000 1.149 82 K CB -0.216 32.284 32.500 0.001 0.000 0.859 82 K HN 0.318 nan 8.250 nan 0.000 0.514 83 L N 1.435 122.650 121.223 -0.014 0.000 2.379 83 L HA 0.368 4.708 4.340 0.001 0.000 0.269 83 L C 1.038 177.893 176.870 -0.025 0.000 1.084 83 L CA -0.602 54.224 54.840 -0.023 0.000 0.802 83 L CB 1.419 43.461 42.059 -0.028 0.000 1.175 83 L HN 0.191 nan 8.230 nan 0.000 0.448 84 S N -0.048 115.633 115.700 -0.032 0.000 2.626 84 S HA 0.025 4.496 4.470 0.001 0.000 0.257 84 S C 0.978 175.557 174.600 -0.034 0.000 1.288 84 S CA -0.169 58.011 58.200 -0.033 0.000 0.980 84 S CB 0.871 64.047 63.200 -0.041 0.000 0.975 84 S HN 0.793 nan 8.310 nan 0.000 0.577 85 E N 0.730 120.911 120.200 -0.032 0.000 2.085 85 E HA -0.209 4.141 4.350 0.001 0.000 0.194 85 E C 2.051 178.626 176.600 -0.042 0.000 0.994 85 E CA 1.341 57.721 56.400 -0.033 0.000 0.801 85 E CB -0.719 28.964 29.700 -0.028 0.000 0.743 85 E HN 0.779 nan 8.360 nan 0.000 0.453 86 A N 0.739 123.530 122.820 -0.048 0.000 1.933 86 A HA -0.072 4.248 4.320 0.001 0.000 0.218 86 A C 2.453 179.994 177.584 -0.071 0.000 1.175 86 A CA 1.662 53.663 52.037 -0.060 0.000 0.628 86 A CB -1.168 17.793 19.000 -0.066 0.000 0.814 86 A HN 0.471 nan 8.150 nan 0.000 0.444 87 G N -1.198 107.562 108.800 -0.067 0.000 2.422 87 G HA2 -0.121 3.840 3.960 0.001 0.000 0.218 87 G HA3 -0.121 3.840 3.960 0.001 0.000 0.218 87 G C 1.794 176.653 174.900 -0.067 0.000 1.140 87 G CA 0.936 45.992 45.100 -0.072 0.000 0.775 87 G HN 0.424 nan 8.290 nan 0.000 0.545 88 R N 0.412 120.881 120.500 -0.053 0.000 2.073 88 R HA 0.007 4.347 4.340 0.001 0.000 0.229 88 R C 2.535 178.804 176.300 -0.051 0.000 1.120 88 R CA 1.046 57.120 56.100 -0.045 0.000 0.967 88 R CB -1.084 29.196 30.300 -0.032 0.000 0.862 88 R HN 0.467 nan 8.270 nan 0.000 0.436 89 N N 0.806 119.473 118.700 -0.054 0.000 2.272 89 N HA -0.070 4.670 4.740 0.001 0.000 0.185 89 N C 1.438 176.902 175.510 -0.076 0.000 1.014 89 N CA 1.537 54.553 53.050 -0.057 0.000 0.870 89 N CB -0.311 38.142 38.487 -0.056 0.000 0.975 89 N HN 0.454 nan 8.380 nan 0.000 0.433 90 A N 0.130 122.891 122.820 -0.098 0.000 2.238 90 A HA 0.202 4.522 4.320 0.001 0.000 0.210 90 A C 0.906 178.393 177.584 -0.162 0.000 1.179 90 A CA -0.300 51.653 52.037 -0.139 0.000 0.827 90 A CB -0.029 18.872 19.000 -0.165 0.000 0.856 90 A HN 0.123 nan 8.150 nan 0.000 0.488 91 I N 1.428 121.926 120.570 -0.121 0.000 2.587 91 I HA 0.052 4.223 4.170 0.001 0.000 0.284 91 I C 0.872 176.920 176.117 -0.115 0.000 1.134 91 I CA -0.037 61.192 61.300 -0.118 0.000 1.410 91 I CB 0.468 38.432 38.000 -0.059 0.000 1.392 91 I HN 0.268 nan 8.210 nan 0.000 0.545 92 R N 0.000 120.396 120.500 -0.174 0.000 2.786 92 R HA 0.000 4.340 4.340 0.001 0.000 0.208 92 R CA 0.000 56.040 56.100 -0.099 0.000 0.921 92 R CB 0.000 30.178 30.300 -0.203 0.000 0.687 92 R HN 0.000 nan 8.270 nan 0.000 0.535