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 3er7_1_B DATA FIRST_RESID 5 DATA SEQUENCE TTLDRYFDLF DASRTDEKAF DDLISLFSDE ITFVLNGQEQ HGIDAWKQFV DATA SEQUENCE RXVFTANQDI KHXYAGWVPS ETGDTXETRW AVCGKSADGS VFTQDGTDIA DATA SEQUENCE RLNADGKIVY LANVPDDTAX FNQ 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.653 174.700 -0.079 0.000 1.109 5 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 5 T CB 0.000 68.844 68.868 -0.040 0.000 0.612 6 T N 0.745 115.207 114.554 -0.152 0.000 2.720 6 T HA -0.077 4.272 4.350 -0.000 0.000 0.268 6 T C 1.957 176.499 174.700 -0.265 0.000 1.037 6 T CA 1.515 63.491 62.100 -0.207 0.000 1.144 6 T CB -0.748 67.950 68.868 -0.285 0.000 0.864 6 T HN 0.574 nan 8.240 nan 0.000 0.444 7 L N 0.842 121.820 121.223 -0.407 0.000 2.141 7 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 7 L C 2.630 179.401 176.870 -0.165 0.000 1.094 7 L CA 1.489 55.940 54.840 -0.649 0.000 0.763 7 L CB -0.525 40.667 42.059 -1.444 0.000 0.908 7 L HN 0.275 nan 8.230 nan 0.000 0.437 8 D N -0.086 120.326 120.400 0.020 0.000 2.277 8 D HA -0.085 4.555 4.640 -0.000 0.000 0.208 8 D C 2.187 178.623 176.300 0.226 0.000 0.962 8 D CA 0.791 54.960 54.000 0.282 0.000 0.865 8 D CB 0.100 41.090 40.800 0.316 0.000 0.939 8 D HN 0.314 nan 8.370 nan 0.000 0.510 9 R N -0.555 120.009 120.500 0.107 0.000 2.240 9 R HA -0.034 4.306 4.340 -0.000 0.000 0.203 9 R C 1.959 178.313 176.300 0.089 0.000 1.011 9 R CA 0.033 56.191 56.100 0.098 0.000 1.007 9 R CB -0.131 30.193 30.300 0.041 0.000 0.911 9 R HN 0.181 nan 8.270 nan 0.000 0.468 10 Y N 0.999 121.237 120.300 -0.103 0.000 2.070 10 Y HA -0.284 4.266 4.550 -0.000 0.000 0.280 10 Y C 1.578 177.395 175.900 -0.139 0.000 1.148 10 Y CA 1.597 59.578 58.100 -0.198 0.000 1.125 10 Y CB -0.450 37.740 38.460 -0.449 0.000 0.975 10 Y HN -0.128 nan 8.280 nan 0.000 0.492 11 F N 0.637 120.482 119.950 -0.174 0.000 2.134 11 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 11 F C 2.298 178.039 175.800 -0.098 0.000 1.097 11 F CA 1.754 59.573 58.000 -0.301 0.000 1.264 11 F CB -0.740 38.205 39.000 -0.092 0.000 1.001 11 F HN 0.070 nan 8.300 nan 0.000 0.479 12 D N 0.238 120.761 120.400 0.206 0.000 2.144 12 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 12 D C 2.450 178.814 176.300 0.106 0.000 0.978 12 D CA 0.970 55.073 54.000 0.171 0.000 0.833 12 D CB -0.470 40.436 40.800 0.177 0.000 0.961 12 D HN 0.233 nan 8.370 nan 0.000 0.470 13 L N -0.329 120.932 121.223 0.064 0.000 2.093 13 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 13 L C 2.287 179.189 176.870 0.053 0.000 1.085 13 L CA 0.550 55.419 54.840 0.047 0.000 0.755 13 L CB -0.283 41.801 42.059 0.043 0.000 0.904 13 L HN -0.032 nan 8.230 nan 0.000 0.435 14 F N 1.355 121.208 119.950 -0.163 0.000 2.069 14 F HA -0.283 4.244 4.527 -0.000 0.000 0.298 14 F C 2.266 178.115 175.800 0.082 0.000 1.113 14 F CA 1.923 59.853 58.000 -0.115 0.000 1.214 14 F CB -0.237 38.449 39.000 -0.524 0.000 0.978 14 F HN 0.130 nan 8.300 nan 0.000 0.474 15 D N 0.230 120.842 120.400 0.353 0.000 2.117 15 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 15 D C 2.307 178.652 176.300 0.075 0.000 0.987 15 D CA 1.527 55.708 54.000 0.301 0.000 0.829 15 D CB -0.708 40.258 40.800 0.276 0.000 0.961 15 D HN 0.375 nan 8.370 nan 0.000 0.460 16 A N 0.792 123.634 122.820 0.038 0.000 2.015 16 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 16 A C 2.192 179.698 177.584 -0.131 0.000 1.163 16 A CA 1.693 53.710 52.037 -0.033 0.000 0.646 16 A CB -0.462 18.542 19.000 0.007 0.000 0.806 16 A HN 0.290 nan 8.150 nan 0.000 0.448 17 S N -0.454 115.155 115.700 -0.152 0.000 2.555 17 S HA -0.109 4.360 4.470 -0.000 0.000 0.230 17 S C 1.801 175.941 174.600 -0.765 0.000 0.978 17 S CA 0.851 58.928 58.200 -0.206 0.000 0.934 17 S CB -0.433 62.822 63.200 0.092 0.000 0.766 17 S HN 0.630 nan 8.310 nan 0.000 0.533 18 R N 1.602 121.408 120.500 -1.157 0.000 2.105 18 R HA -0.115 4.225 4.340 -0.000 0.000 0.239 18 R C 1.979 177.894 176.300 -0.642 0.000 1.135 18 R CA 2.021 57.264 56.100 -1.428 0.000 0.967 18 R CB -0.468 29.384 30.300 -0.748 0.000 0.861 18 R HN 0.706 nan 8.270 nan 0.000 0.442 19 T N -3.693 110.630 114.554 -0.384 0.000 2.959 19 T HA 0.168 4.518 4.350 -0.000 0.000 0.254 19 T C -0.389 174.213 174.700 -0.164 0.000 1.003 19 T CA -0.471 61.495 62.100 -0.223 0.000 0.950 19 T CB 0.483 69.263 68.868 -0.146 0.000 1.090 19 T HN -0.042 nan 8.240 nan 0.000 0.503 20 D N 1.635 121.943 120.400 -0.153 0.000 2.381 20 D HA 0.394 5.034 4.640 -0.000 0.000 0.235 20 D C 0.642 176.920 176.300 -0.036 0.000 1.068 20 D CA -0.517 53.437 54.000 -0.077 0.000 0.832 20 D CB 1.882 42.653 40.800 -0.048 0.000 1.101 20 D HN 0.232 nan 8.370 nan 0.000 0.515 21 E N 1.482 121.664 120.200 -0.030 0.000 2.051 21 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 21 E C 1.573 178.223 176.600 0.083 0.000 0.991 21 E CA 1.153 57.557 56.400 0.007 0.000 0.799 21 E CB 0.212 29.902 29.700 -0.017 0.000 0.748 21 E HN 0.260 nan 8.360 nan 0.000 0.449 22 K N 1.372 121.803 120.400 0.052 0.000 2.057 22 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 22 K C 1.974 178.616 176.600 0.070 0.000 1.050 22 K CA 1.459 57.781 56.287 0.059 0.000 0.935 22 K CB -0.274 32.245 32.500 0.033 0.000 0.715 22 K HN 0.071 nan 8.250 nan 0.000 0.439 23 A N 0.272 123.129 122.820 0.061 0.000 1.940 23 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 23 A C 2.146 179.783 177.584 0.087 0.000 1.176 23 A CA 1.451 53.521 52.037 0.056 0.000 0.631 23 A CB -0.940 18.077 19.000 0.029 0.000 0.814 23 A HN 0.525 nan 8.150 nan 0.000 0.446 24 F N 1.225 121.160 119.950 -0.025 0.000 2.102 24 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 24 F C 1.826 177.647 175.800 0.035 0.000 1.105 24 F CA 2.106 60.103 58.000 -0.005 0.000 1.239 24 F CB -0.140 38.843 39.000 -0.029 0.000 0.991 24 F HN 0.238 nan 8.300 nan 0.000 0.474 25 D N 0.353 120.849 120.400 0.161 0.000 2.123 25 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 25 D C 1.844 178.149 176.300 0.007 0.000 0.992 25 D CA 1.622 55.665 54.000 0.073 0.000 0.833 25 D CB -0.560 40.300 40.800 0.100 0.000 0.954 25 D HN 0.339 nan 8.370 nan 0.000 0.455 26 D N 0.125 120.538 120.400 0.022 0.000 2.144 26 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 26 D C 2.166 178.480 176.300 0.022 0.000 0.978 26 D CA 0.182 54.194 54.000 0.020 0.000 0.833 26 D CB -0.335 40.481 40.800 0.027 0.000 0.961 26 D HN 0.126 nan 8.370 nan 0.000 0.470 27 L N 0.751 121.979 121.223 0.009 0.000 2.012 27 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 27 L C 1.872 178.848 176.870 0.176 0.000 1.073 27 L CA 1.425 56.315 54.840 0.083 0.000 0.748 27 L CB -0.401 41.664 42.059 0.010 0.000 0.891 27 L HN -0.062 nan 8.230 nan 0.000 0.431 28 I N -0.637 119.921 120.570 -0.020 0.000 2.361 28 I HA -0.190 3.979 4.170 -0.000 0.000 0.251 28 I C 2.489 178.685 176.117 0.133 0.000 1.133 28 I CA 1.152 62.482 61.300 0.050 0.000 1.413 28 I CB -1.712 36.211 38.000 -0.127 0.000 1.073 28 I HN 0.237 nan 8.210 nan 0.000 0.424 29 S N 0.833 116.570 115.700 0.062 0.000 2.442 29 S HA -0.040 4.430 4.470 -0.000 0.000 0.236 29 S C 2.007 176.605 174.600 -0.004 0.000 1.007 29 S CA 0.719 58.938 58.200 0.031 0.000 0.965 29 S CB -0.281 62.926 63.200 0.011 0.000 0.773 29 S HN 0.435 nan 8.310 nan 0.000 0.504 30 L N -0.364 120.848 121.223 -0.019 0.000 2.362 30 L HA 0.071 4.410 4.340 -0.000 0.000 0.219 30 L C -0.076 176.530 176.870 -0.440 0.000 1.134 30 L CA 0.582 55.273 54.840 -0.249 0.000 0.807 30 L CB -0.283 41.543 42.059 -0.388 0.000 0.927 30 L HN 0.225 nan 8.230 nan 0.000 0.447 31 F N -0.820 119.010 119.950 -0.199 0.000 2.450 31 F HA 0.269 4.796 4.527 -0.000 0.000 0.332 31 F C 0.915 176.619 175.800 -0.160 0.000 1.093 31 F CA -0.632 57.215 58.000 -0.254 0.000 1.003 31 F CB 1.414 40.175 39.000 -0.398 0.000 1.151 31 F HN -0.310 nan 8.300 nan 0.000 0.474 32 S N 1.164 116.877 115.700 0.022 0.000 2.572 32 S HA 0.012 4.482 4.470 -0.000 0.000 0.279 32 S C 0.960 175.595 174.600 0.058 0.000 1.341 32 S CA -0.620 57.593 58.200 0.021 0.000 1.043 32 S CB 0.465 63.666 63.200 0.003 0.000 0.887 32 S HN 0.623 nan 8.310 nan 0.000 0.516 33 D N 2.332 122.761 120.400 0.049 0.000 2.263 33 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 33 D C 0.867 177.213 176.300 0.077 0.000 0.971 33 D CA 1.171 55.207 54.000 0.060 0.000 0.867 33 D CB 0.058 40.888 40.800 0.050 0.000 0.929 33 D HN 0.730 nan 8.370 nan 0.000 0.492 34 E N 0.197 120.442 120.200 0.075 0.000 2.437 34 E HA 0.057 4.407 4.350 -0.000 0.000 0.195 34 E C 0.373 177.048 176.600 0.126 0.000 1.029 34 E CA -0.590 55.871 56.400 0.101 0.000 0.948 34 E CB 0.344 30.092 29.700 0.080 0.000 1.082 34 E HN 0.152 nan 8.360 nan 0.000 0.456 35 I N 1.785 122.420 120.570 0.109 0.000 2.906 35 I HA -0.140 4.030 4.170 -0.000 0.000 0.302 35 I C -0.219 175.982 176.117 0.140 0.000 1.220 35 I CA 0.971 62.335 61.300 0.107 0.000 1.441 35 I CB 0.599 38.629 38.000 0.050 0.000 1.336 35 I HN -0.167 nan 8.210 nan 0.000 0.565 36 T N 9.562 124.171 114.554 0.093 0.000 2.756 36 T HA 0.535 4.885 4.350 -0.000 0.000 0.290 36 T C -0.596 174.038 174.700 -0.111 0.000 0.985 36 T CA -0.132 61.920 62.100 -0.079 0.000 0.955 36 T CB -0.004 68.897 68.868 0.055 0.000 0.930 36 T HN 0.386 nan 8.240 nan 0.000 0.451 37 F N 1.570 121.322 119.950 -0.331 0.000 2.546 37 F HA 0.903 5.429 4.527 -0.000 0.000 0.320 37 F C -1.113 174.508 175.800 -0.299 0.000 1.076 37 F CA -1.552 56.249 58.000 -0.333 0.000 0.928 37 F CB 0.970 39.837 39.000 -0.221 0.000 1.189 37 F HN 0.205 nan 8.300 nan 0.000 0.465 38 V N 3.702 123.498 119.914 -0.196 0.000 2.638 38 V HA 0.521 4.641 4.120 -0.000 0.000 0.306 38 V C -0.662 175.388 176.094 -0.075 0.000 1.052 38 V CA -0.830 61.359 62.300 -0.186 0.000 0.885 38 V CB 1.771 33.515 31.823 -0.131 0.000 0.999 38 V HN 0.808 nan 8.190 nan 0.000 0.424 39 L N 3.666 124.844 121.223 -0.075 0.000 2.345 39 L HA 0.535 4.875 4.340 -0.000 0.000 0.274 39 L C 0.518 177.402 176.870 0.023 0.000 0.999 39 L CA -0.605 54.227 54.840 -0.013 0.000 0.849 39 L CB 1.250 43.277 42.059 -0.053 0.000 1.220 39 L HN 0.790 nan 8.230 nan 0.000 0.422 40 N N 2.998 121.739 118.700 0.070 0.000 2.707 40 N HA -0.238 4.502 4.740 -0.000 0.000 0.253 40 N C 0.948 176.483 175.510 0.042 0.000 0.998 40 N CA 1.398 54.491 53.050 0.072 0.000 0.751 40 N CB -0.510 38.024 38.487 0.078 0.000 0.920 40 N HN 1.061 nan 8.380 nan 0.000 0.539 41 G N -1.218 107.601 108.800 0.032 0.000 2.268 41 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.240 41 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.240 41 G C -0.055 174.842 174.900 -0.006 0.000 1.010 41 G CA 0.441 45.554 45.100 0.022 0.000 0.618 41 G HN 0.753 nan 8.290 nan 0.000 0.516 42 Q N 1.303 121.086 119.800 -0.028 0.000 2.307 42 Q HA 0.478 4.818 4.340 -0.000 0.000 0.259 42 Q C 0.134 176.048 176.000 -0.143 0.000 0.998 42 Q CA -0.275 55.491 55.803 -0.062 0.000 0.923 42 Q CB 0.398 29.105 28.738 -0.052 0.000 1.196 42 Q HN 0.541 nan 8.270 nan 0.000 0.416 43 E N 3.814 123.927 120.200 -0.145 0.000 2.301 43 E HA 0.141 4.491 4.350 -0.000 0.000 0.275 43 E C -0.988 175.375 176.600 -0.394 0.000 1.030 43 E CA -0.111 56.135 56.400 -0.258 0.000 0.852 43 E CB 0.875 30.511 29.700 -0.107 0.000 1.060 43 E HN 0.604 nan 8.360 nan 0.000 0.401 44 Q N 2.074 121.411 119.800 -0.772 0.000 2.451 44 Q HA 0.393 4.733 4.340 -0.000 0.000 0.281 44 Q C -1.183 174.250 176.000 -0.946 0.000 1.099 44 Q CA -0.923 54.370 55.803 -0.851 0.000 0.806 44 Q CB 2.285 30.246 28.738 -1.296 0.000 1.419 44 Q HN 0.588 nan 8.270 nan 0.000 0.427 45 H N -0.378 118.561 119.070 -0.218 0.000 2.771 45 H HA 0.587 5.143 4.556 -0.000 0.000 0.361 45 H C -0.070 175.329 175.328 0.118 0.000 1.108 45 H CA -0.037 56.002 56.048 -0.014 0.000 1.201 45 H CB 2.127 31.883 29.762 -0.011 0.000 1.681 45 H HN 0.922 nan 8.280 nan 0.000 0.534 46 G N 1.395 110.364 108.800 0.281 0.000 2.663 46 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.686 46 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.686 46 G C 0.384 175.433 174.900 0.247 0.000 1.246 46 G CA -0.222 45.013 45.100 0.226 0.000 0.795 46 G HN 0.521 nan 8.290 nan 0.000 0.627 47 I N 1.669 122.335 120.570 0.160 0.000 2.315 47 I HA 0.087 4.257 4.170 -0.000 0.000 0.248 47 I C 2.802 179.016 176.117 0.163 0.000 1.117 47 I CA 3.120 64.503 61.300 0.138 0.000 1.404 47 I CB -0.674 37.380 38.000 0.091 0.000 1.071 47 I HN 0.958 nan 8.210 nan 0.000 0.419 48 D N 0.026 120.514 120.400 0.147 0.000 2.104 48 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 48 D C 2.208 178.602 176.300 0.157 0.000 0.994 48 D CA 1.641 55.718 54.000 0.129 0.000 0.830 48 D CB -0.901 39.962 40.800 0.106 0.000 0.959 48 D HN 0.542 nan 8.370 nan 0.000 0.452 49 A N -0.755 122.204 122.820 0.231 0.000 1.902 49 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 49 A C 2.212 180.023 177.584 0.378 0.000 1.181 49 A CA 1.789 54.022 52.037 0.327 0.000 0.623 49 A CB -1.024 18.218 19.000 0.403 0.000 0.818 49 A HN 0.782 nan 8.150 nan 0.000 0.443 50 W N 1.094 122.421 121.300 0.045 0.000 2.354 50 W HA -0.192 4.468 4.660 -0.000 0.000 0.315 50 W C 1.825 178.213 176.519 -0.219 0.000 1.206 50 W CA 2.055 59.118 57.345 -0.470 0.000 1.290 50 W CB -0.255 28.765 29.460 -0.734 0.000 1.152 50 W HN 0.323 nan 8.180 nan 0.000 0.489 51 K N 0.180 120.490 120.400 -0.150 0.000 2.063 51 K HA -0.293 4.026 4.320 -0.000 0.000 0.208 51 K C 2.152 178.690 176.600 -0.104 0.000 1.048 51 K CA 1.961 58.186 56.287 -0.103 0.000 0.928 51 K CB -0.633 31.945 32.500 0.129 0.000 0.713 51 K HN 0.278 nan 8.250 nan 0.000 0.442 52 Q N 0.299 120.076 119.800 -0.039 0.000 2.084 52 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 52 Q C 1.989 177.933 176.000 -0.093 0.000 0.978 52 Q CA 1.422 57.207 55.803 -0.030 0.000 0.844 52 Q CB -0.123 28.645 28.738 0.050 0.000 0.898 52 Q HN 0.297 nan 8.270 nan 0.000 0.426 53 F N 0.155 119.956 119.950 -0.249 0.000 2.102 53 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 53 F C 1.832 177.327 175.800 -0.508 0.000 1.105 53 F CA 1.403 59.218 58.000 -0.308 0.000 1.239 53 F CB -0.550 38.262 39.000 -0.314 0.000 0.991 53 F HN -0.092 nan 8.300 nan 0.000 0.474 54 V N 1.167 120.482 119.914 -0.998 0.000 2.287 54 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 54 V C 1.808 177.246 176.094 -1.093 0.000 1.053 54 V CA 1.601 63.153 62.300 -1.247 0.000 1.027 54 V CB -0.794 30.402 31.823 -1.045 0.000 0.646 54 V HN 0.174 nan 8.190 nan 0.000 0.447 58 F N 2.212 122.067 119.950 -0.158 0.000 2.293 58 F HA -0.013 4.514 4.527 -0.000 0.000 0.297 58 F C 2.657 178.406 175.800 -0.085 0.000 1.089 58 F CA 1.808 59.741 58.000 -0.110 0.000 1.377 58 F CB -1.230 37.674 39.000 -0.159 0.000 1.051 58 F HN 0.389 nan 8.300 nan 0.000 0.511 59 T N -2.227 112.360 114.554 0.055 0.000 2.942 59 T HA 0.064 4.414 4.350 -0.000 0.000 0.265 59 T C 2.135 176.843 174.700 0.013 0.000 1.062 59 T CA 0.844 62.953 62.100 0.015 0.000 1.139 59 T CB -0.635 68.218 68.868 -0.024 0.000 0.883 59 T HN 0.134 nan 8.240 nan 0.000 0.468 60 A N 1.978 124.797 122.820 -0.002 0.000 2.066 60 A HA 0.153 4.473 4.320 -0.000 0.000 0.218 60 A C 1.009 178.623 177.584 0.051 0.000 1.157 60 A CA 0.344 52.382 52.037 0.001 0.000 0.670 60 A CB -0.227 18.751 19.000 -0.037 0.000 0.804 60 A HN 0.561 nan 8.150 nan 0.000 0.453 61 N N -0.991 117.769 118.700 0.100 0.000 2.249 61 N HA 0.256 4.995 4.740 -0.000 0.000 0.296 61 N C -0.138 175.446 175.510 0.124 0.000 1.051 61 N CA -0.370 52.772 53.050 0.154 0.000 0.815 61 N CB 1.555 40.185 38.487 0.238 0.000 1.487 61 N HN 0.264 nan 8.380 nan 0.000 0.475 62 Q N -0.002 119.858 119.800 0.099 0.000 2.230 62 Q HA -0.016 4.324 4.340 -0.000 0.000 0.202 62 Q C -0.495 175.538 176.000 0.054 0.000 0.963 62 Q CA 1.178 57.016 55.803 0.060 0.000 0.866 62 Q CB 0.261 29.026 28.738 0.045 0.000 0.931 62 Q HN 0.499 nan 8.270 nan 0.000 0.452 63 D N -1.243 119.204 120.400 0.078 0.000 2.717 63 D HA 0.482 5.122 4.640 -0.000 0.000 0.223 63 D C -1.808 174.538 176.300 0.076 0.000 1.240 63 D CA -0.506 53.528 54.000 0.057 0.000 0.801 63 D CB 1.783 42.593 40.800 0.017 0.000 1.556 63 D HN -0.017 nan 8.370 nan 0.000 0.462 64 I N 1.357 121.983 120.570 0.094 0.000 2.787 64 I HA 0.493 4.662 4.170 -0.000 0.000 0.294 64 I C -1.936 174.244 176.117 0.105 0.000 1.365 64 I CA -0.619 60.735 61.300 0.089 0.000 1.029 64 I CB 1.850 39.992 38.000 0.236 0.000 1.313 64 I HN 0.219 nan 8.210 nan 0.000 0.431 65 K N 4.394 124.796 120.400 0.003 0.000 2.482 65 K HA 0.616 4.936 4.320 -0.000 0.000 0.251 65 K C -1.767 174.813 176.600 -0.034 0.000 0.936 65 K CA -0.425 55.899 56.287 0.062 0.000 0.791 65 K CB 1.207 33.716 32.500 0.015 0.000 1.213 65 K HN 0.602 nan 8.250 nan 0.000 0.428 69 A N 2.431 125.116 122.820 -0.226 0.000 1.872 69 A HA 0.610 4.930 4.320 -0.000 0.000 0.214 69 A C 1.193 178.627 177.584 -0.251 0.000 1.187 69 A CA 1.340 53.240 52.037 -0.229 0.000 0.614 69 A CB -0.979 17.939 19.000 -0.136 0.000 0.826 69 A HN 2.321 nan 8.150 nan 0.000 0.442 70 G N -3.279 105.446 108.800 -0.125 0.000 2.343 70 G HA2 0.286 4.246 3.960 -0.000 0.000 0.298 70 G HA3 0.286 4.246 3.960 -0.000 0.000 0.298 70 G C -1.271 173.691 174.900 0.104 0.000 1.644 70 G CA -0.842 44.288 45.100 0.051 0.000 0.958 70 G HN 0.356 nan 8.290 nan 0.000 0.702 71 W N 1.480 122.961 121.300 0.301 0.000 2.356 71 W HA 0.496 5.156 4.660 -0.000 0.000 0.311 71 W C 0.876 177.473 176.519 0.131 0.000 1.328 71 W CA -0.113 57.359 57.345 0.211 0.000 1.251 71 W CB 1.413 30.983 29.460 0.183 0.000 1.280 71 W HN 0.625 nan 8.180 nan 0.000 0.524 72 V N 2.143 122.236 119.914 0.297 0.000 3.001 72 V HA 0.695 4.815 4.120 -0.000 0.000 0.314 72 V C -2.519 173.681 176.094 0.177 0.000 1.099 72 V CA -3.599 58.814 62.300 0.189 0.000 0.989 72 V CB 1.459 33.348 31.823 0.111 0.000 1.040 72 V HN 0.233 nan 8.190 nan 0.000 0.434 73 P HA 0.239 nan 4.420 nan 0.000 0.268 73 P C -0.087 177.269 177.300 0.094 0.000 1.204 73 P CA 0.402 63.563 63.100 0.102 0.000 0.768 73 P CB 0.388 32.129 31.700 0.069 0.000 0.842 74 S N 1.718 117.476 115.700 0.097 0.000 2.572 74 S HA 0.180 4.649 4.470 -0.000 0.000 0.279 74 S C 1.954 176.586 174.600 0.054 0.000 1.341 74 S CA 0.196 58.446 58.200 0.082 0.000 1.043 74 S CB 0.497 63.750 63.200 0.088 0.000 0.887 74 S HN 0.607 nan 8.310 nan 0.000 0.516 75 E N 1.439 121.666 120.200 0.044 0.000 2.085 75 E HA -0.001 4.349 4.350 -0.000 0.000 0.194 75 E C 1.029 177.645 176.600 0.026 0.000 0.994 75 E CA 1.659 58.077 56.400 0.031 0.000 0.801 75 E CB -1.235 28.480 29.700 0.024 0.000 0.743 75 E HN 0.952 nan 8.360 nan 0.000 0.453 76 T N -1.674 112.896 114.554 0.027 0.000 2.885 76 T HA 0.654 5.004 4.350 -0.000 0.000 0.285 76 T C 0.838 175.548 174.700 0.017 0.000 1.019 76 T CA 0.139 62.250 62.100 0.019 0.000 1.010 76 T CB 1.288 70.165 68.868 0.015 0.000 1.022 76 T HN 1.551 nan 8.240 nan 0.000 0.466 77 G N -0.608 108.196 108.800 0.006 0.000 2.660 77 G HA2 0.357 4.317 3.960 -0.000 0.000 0.247 77 G HA3 0.357 4.317 3.960 -0.000 0.000 0.247 77 G C 0.160 175.058 174.900 -0.003 0.000 1.328 77 G CA 0.629 45.725 45.100 -0.006 0.000 0.884 77 G HN 1.483 nan 8.290 nan 0.000 0.531 78 D N -0.781 119.608 120.400 -0.018 0.000 2.388 78 D HA 0.573 5.213 4.640 -0.000 0.000 0.221 78 D C 1.440 177.738 176.300 -0.004 0.000 1.133 78 D CA 1.867 55.858 54.000 -0.015 0.000 0.831 78 D CB -0.110 40.671 40.800 -0.033 0.000 0.962 78 D HN 1.301 nan 8.370 nan 0.000 0.502 82 T N 0.079 114.487 114.554 -0.242 0.000 2.923 82 T HA 0.434 4.784 4.350 -0.000 0.000 0.311 82 T C -1.186 173.403 174.700 -0.184 0.000 1.183 82 T CA -0.806 61.087 62.100 -0.344 0.000 1.020 82 T CB 1.256 69.629 68.868 -0.825 0.000 1.165 82 T HN 0.420 nan 8.240 nan 0.000 0.482 83 R N 2.877 123.277 120.500 -0.167 0.000 2.594 83 R HA 0.416 4.756 4.340 -0.000 0.000 0.272 83 R C -0.185 176.035 176.300 -0.133 0.000 1.074 83 R CA -0.255 55.711 56.100 -0.222 0.000 1.105 83 R CB 0.352 30.538 30.300 -0.190 0.000 1.008 83 R HN 0.716 nan 8.270 nan 0.000 0.472 84 W N -1.077 120.158 121.300 -0.109 0.000 3.062 84 W HA 0.754 5.414 4.660 -0.000 0.000 0.336 84 W C -1.628 174.846 176.519 -0.076 0.000 1.224 84 W CA -1.328 55.934 57.345 -0.138 0.000 1.159 84 W CB 1.533 30.916 29.460 -0.127 0.000 1.454 84 W HN 0.565 nan 8.180 nan 0.000 0.569 85 A N 1.723 124.752 122.820 0.349 0.000 2.398 85 A HA 0.732 5.052 4.320 -0.000 0.000 0.301 85 A C -1.805 175.911 177.584 0.221 0.000 1.041 85 A CA -0.671 51.510 52.037 0.239 0.000 0.711 85 A CB 1.880 20.915 19.000 0.059 0.000 1.240 85 A HN 0.484 nan 8.150 nan 0.000 0.420 86 V N 1.459 121.490 119.914 0.194 0.000 2.656 86 V HA 0.600 4.720 4.120 -0.000 0.000 0.307 86 V C -0.157 175.873 176.094 -0.107 0.000 1.051 86 V CA -0.492 61.776 62.300 -0.053 0.000 0.893 86 V CB 1.473 33.232 31.823 -0.105 0.000 0.999 86 V HN 1.387 nan 8.190 nan 0.000 0.426 87 C N 2.075 121.239 119.300 -0.226 0.000 2.626 87 C HA 1.071 5.531 4.460 -0.000 0.000 0.310 87 C C 0.238 174.920 174.990 -0.513 0.000 1.191 87 C CA -0.307 58.500 59.018 -0.351 0.000 1.517 87 C CB 0.687 28.300 27.740 -0.212 0.000 2.102 87 C HN 1.214 nan 8.230 nan 0.000 0.479 88 G N 1.323 109.557 108.800 -0.944 0.000 2.682 88 G HA2 0.694 4.654 3.960 -0.000 0.000 0.290 88 G HA3 0.694 4.654 3.960 -0.000 0.000 0.290 88 G C -2.215 172.374 174.900 -0.519 0.000 1.425 88 G CA -0.780 43.846 45.100 -0.791 0.000 0.807 88 G HN 1.004 nan 8.290 nan 0.000 0.482 89 K N 0.361 120.716 120.400 -0.076 0.000 2.502 89 K HA 0.564 4.884 4.320 -0.000 0.000 0.254 89 K C 0.020 176.754 176.600 0.222 0.000 0.947 89 K CA -0.464 55.873 56.287 0.084 0.000 0.834 89 K CB 1.736 34.255 32.500 0.033 0.000 1.112 89 K HN 0.582 nan 8.250 nan 0.000 0.427 90 S N 2.762 118.633 115.700 0.284 0.000 2.589 90 S HA 0.176 4.645 4.470 -0.000 0.000 0.265 90 S C 1.420 176.086 174.600 0.111 0.000 1.342 90 S CA 0.424 58.742 58.200 0.197 0.000 1.005 90 S CB 0.971 64.252 63.200 0.135 0.000 0.909 90 S HN 0.725 nan 8.310 nan 0.000 0.555 91 A N 2.087 124.952 122.820 0.076 0.000 2.024 91 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 91 A C 1.515 179.122 177.584 0.038 0.000 1.164 91 A CA 2.018 54.083 52.037 0.047 0.000 0.643 91 A CB -0.866 18.151 19.000 0.030 0.000 0.806 91 A HN 0.962 nan 8.150 nan 0.000 0.451 92 D N -2.679 117.745 120.400 0.040 0.000 2.349 92 D HA 0.288 4.928 4.640 -0.000 0.000 0.224 92 D C 1.197 177.521 176.300 0.039 0.000 1.029 92 D CA 1.094 55.114 54.000 0.032 0.000 0.879 92 D CB -0.362 40.453 40.800 0.025 0.000 0.906 92 D HN 0.732 nan 8.370 nan 0.000 0.528 93 G N 0.076 108.907 108.800 0.052 0.000 2.258 93 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.233 93 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.233 93 G C 0.510 175.447 174.900 0.063 0.000 1.006 93 G CA 0.322 45.451 45.100 0.049 0.000 0.620 93 G HN 0.871 nan 8.290 nan 0.000 0.511 94 S N 0.150 115.897 115.700 0.078 0.000 2.584 94 S HA 0.648 5.118 4.470 -0.000 0.000 0.270 94 S C 0.544 175.234 174.600 0.151 0.000 1.346 94 S CA 0.225 58.484 58.200 0.097 0.000 1.018 94 S CB 1.857 65.113 63.200 0.093 0.000 0.899 94 S HN 1.920 nan 8.310 nan 0.000 0.542 95 V N -0.708 119.291 119.914 0.142 0.000 3.019 95 V HA 1.008 5.128 4.120 -0.000 0.000 0.317 95 V C -0.603 175.630 176.094 0.232 0.000 1.094 95 V CA -1.214 61.163 62.300 0.128 0.000 1.000 95 V CB 0.850 32.678 31.823 0.009 0.000 1.060 95 V HN 1.237 nan 8.190 nan 0.000 0.443 96 F N -0.528 119.436 119.950 0.023 0.000 2.741 96 F HA 0.928 5.455 4.527 -0.000 0.000 0.311 96 F C -0.583 175.235 175.800 0.029 0.000 1.149 96 F CA -0.082 57.934 58.000 0.028 0.000 0.930 96 F CB 1.241 40.261 39.000 0.033 0.000 1.312 96 F HN 0.920 nan 8.300 nan 0.000 0.450 97 T N -0.931 113.718 114.554 0.158 0.000 2.901 97 T HA 0.729 5.078 4.350 -0.000 0.000 0.293 97 T C -1.478 173.385 174.700 0.272 0.000 1.084 97 T CA -0.706 61.447 62.100 0.089 0.000 1.008 97 T CB 2.322 71.214 68.868 0.040 0.000 1.170 97 T HN 1.077 nan 8.240 nan 0.000 0.509 98 Q N -0.128 119.825 119.800 0.255 0.000 2.391 98 Q HA 0.414 4.754 4.340 -0.000 0.000 0.279 98 Q C -2.088 174.089 176.000 0.296 0.000 1.028 98 Q CA -0.703 55.294 55.803 0.324 0.000 0.836 98 Q CB 2.212 31.243 28.738 0.488 0.000 1.414 98 Q HN 0.816 nan 8.270 nan 0.000 0.397 99 D N 0.935 121.364 120.400 0.048 0.000 2.457 99 D HA 0.748 5.388 4.640 -0.000 0.000 0.240 99 D C -0.417 175.369 176.300 -0.856 0.000 1.041 99 D CA -0.245 53.563 54.000 -0.321 0.000 0.861 99 D CB 2.139 42.813 40.800 -0.210 0.000 1.394 99 D HN 0.756 nan 8.370 nan 0.000 0.473 100 G N -0.134 107.660 108.800 -1.677 0.000 2.341 100 G HA2 0.419 4.379 3.960 -0.000 0.000 0.299 100 G HA3 0.419 4.379 3.960 -0.000 0.000 0.299 100 G C -1.494 172.520 174.900 -1.478 0.000 1.274 100 G CA -0.444 43.768 45.100 -1.479 0.000 0.853 100 G HN 0.331 nan 8.290 nan 0.000 0.493 101 T N 1.029 115.210 114.554 -0.622 0.000 2.863 101 T HA 0.650 5.000 4.350 -0.000 0.000 0.285 101 T C -1.538 173.378 174.700 0.359 0.000 1.009 101 T CA -0.424 61.568 62.100 -0.181 0.000 0.989 101 T CB 1.840 70.668 68.868 -0.068 0.000 1.004 101 T HN 0.373 nan 8.240 nan 0.000 0.455 102 D N 1.718 122.388 120.400 0.451 0.000 2.248 102 D HA 0.581 5.221 4.640 -0.000 0.000 0.246 102 D C -0.410 176.105 176.300 0.359 0.000 1.027 102 D CA -0.347 53.927 54.000 0.457 0.000 0.853 102 D CB 1.521 42.631 40.800 0.517 0.000 1.243 102 D HN 0.367 nan 8.370 nan 0.000 0.462 103 I N 1.242 122.020 120.570 0.345 0.000 2.465 103 I HA 0.683 4.853 4.170 -0.000 0.000 0.291 103 I C -0.322 175.997 176.117 0.337 0.000 1.014 103 I CA -0.758 60.760 61.300 0.363 0.000 1.093 103 I CB 1.857 40.047 38.000 0.316 0.000 1.267 103 I HN 0.304 nan 8.210 nan 0.000 0.431 104 A N 6.131 129.146 122.820 0.325 0.000 2.556 104 A HA 0.888 5.208 4.320 -0.000 0.000 0.294 104 A C -1.118 176.522 177.584 0.092 0.000 1.091 104 A CA -0.724 51.387 52.037 0.122 0.000 0.704 104 A CB 2.381 21.238 19.000 -0.238 0.000 1.300 104 A HN 0.752 nan 8.150 nan 0.000 0.406 105 R N 0.945 121.478 120.500 0.056 0.000 2.628 105 R HA 0.710 5.050 4.340 -0.000 0.000 0.288 105 R C -1.755 174.485 176.300 -0.100 0.000 0.980 105 R CA -0.577 55.516 56.100 -0.011 0.000 0.891 105 R CB 1.324 31.636 30.300 0.021 0.000 1.188 105 R HN 0.719 nan 8.270 nan 0.000 0.450 106 L N 3.173 124.319 121.223 -0.128 0.000 2.334 106 L HA 0.464 4.804 4.340 -0.000 0.000 0.272 106 L C 0.118 176.928 176.870 -0.101 0.000 1.020 106 L CA -1.242 53.506 54.840 -0.153 0.000 0.812 106 L CB 1.648 43.599 42.059 -0.180 0.000 1.264 106 L HN 0.763 nan 8.230 nan 0.000 0.439 107 N N 1.090 119.731 118.700 -0.099 0.000 2.405 107 N HA 0.225 4.965 4.740 -0.000 0.000 0.269 107 N C 0.623 176.093 175.510 -0.067 0.000 1.249 107 N CA -0.087 52.922 53.050 -0.068 0.000 0.974 107 N CB 0.575 39.029 38.487 -0.055 0.000 1.204 107 N HN 0.623 nan 8.380 nan 0.000 0.565 108 A N -0.783 122.007 122.820 -0.050 0.000 2.019 108 A HA -0.142 4.177 4.320 -0.000 0.000 0.219 108 A C 1.156 178.711 177.584 -0.048 0.000 1.164 108 A CA 1.376 53.386 52.037 -0.044 0.000 0.644 108 A CB -0.667 18.313 19.000 -0.033 0.000 0.805 108 A HN 0.743 nan 8.150 nan 0.000 0.449 109 D N -1.174 119.194 120.400 -0.053 0.000 2.355 109 D HA 0.174 4.814 4.640 -0.000 0.000 0.218 109 D C 1.365 177.620 176.300 -0.074 0.000 1.004 109 D CA 1.060 55.028 54.000 -0.054 0.000 0.880 109 D CB 0.047 40.818 40.800 -0.049 0.000 0.911 109 D HN 0.618 nan 8.370 nan 0.000 0.528 110 G N 1.182 109.926 108.800 -0.093 0.000 2.157 110 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.248 110 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.248 110 G C 0.293 175.090 174.900 -0.172 0.000 0.979 110 G CA -0.123 44.903 45.100 -0.124 0.000 0.650 110 G HN 0.104 nan 8.290 nan 0.000 0.529 111 K N 0.323 120.625 120.400 -0.164 0.000 2.118 111 K HA 0.565 4.885 4.320 -0.000 0.000 0.264 111 K C 0.872 177.309 176.600 -0.271 0.000 1.000 111 K CA -0.896 55.262 56.287 -0.215 0.000 0.929 111 K CB 1.159 33.572 32.500 -0.145 0.000 1.021 111 K HN 0.300 nan 8.250 nan 0.000 0.463 112 I N 2.542 122.853 120.570 -0.432 0.000 2.452 112 I HA -0.065 4.105 4.170 -0.000 0.000 0.287 112 I C 1.469 177.434 176.117 -0.252 0.000 1.079 112 I CA -0.167 60.840 61.300 -0.488 0.000 1.387 112 I CB 0.493 37.910 38.000 -0.971 0.000 1.404 112 I HN 0.379 nan 8.210 nan 0.000 0.522 113 V N 4.069 123.903 119.914 -0.133 0.000 3.635 113 V HA 0.233 4.353 4.120 -0.000 0.000 0.266 113 V C -0.150 175.996 176.094 0.087 0.000 1.316 113 V CA 0.067 62.361 62.300 -0.011 0.000 1.060 113 V CB -0.316 31.507 31.823 0.000 0.000 0.820 113 V HN 0.668 nan 8.190 nan 0.000 0.447 114 Y N 0.560 120.801 120.300 -0.099 0.000 2.441 114 Y HA 0.732 5.282 4.550 -0.000 0.000 0.334 114 Y C -1.682 174.166 175.900 -0.087 0.000 1.061 114 Y CA -1.558 56.505 58.100 -0.061 0.000 1.032 114 Y CB 2.196 40.631 38.460 -0.042 0.000 1.266 114 Y HN 0.137 nan 8.280 nan 0.000 0.441 115 L N 5.914 126.769 121.223 -0.613 0.000 2.555 115 L HA 0.889 5.229 4.340 -0.000 0.000 0.264 115 L C -1.641 174.947 176.870 -0.470 0.000 0.972 115 L CA -0.370 54.206 54.840 -0.440 0.000 0.876 115 L CB 1.388 43.259 42.059 -0.313 0.000 1.216 115 L HN 0.741 nan 8.230 nan 0.000 0.415 116 A N 3.935 126.521 122.820 -0.389 0.000 2.318 116 A HA 0.715 5.034 4.320 -0.000 0.000 0.324 116 A C -0.751 176.879 177.584 0.077 0.000 1.170 116 A CA -0.570 51.367 52.037 -0.168 0.000 0.810 116 A CB 0.729 19.681 19.000 -0.080 0.000 1.198 116 A HN 0.782 nan 8.150 nan 0.000 0.484 117 N N 1.578 120.353 118.700 0.125 0.000 2.417 117 N HA 0.514 5.254 4.740 -0.000 0.000 0.274 117 N C -1.443 174.234 175.510 0.279 0.000 0.987 117 N CA -0.336 52.879 53.050 0.275 0.000 0.912 117 N CB 1.385 40.000 38.487 0.213 0.000 1.177 117 N HN 0.257 nan 8.380 nan 0.000 0.490 118 V N 5.256 125.378 119.914 0.346 0.000 2.289 118 V HA 0.407 4.527 4.120 -0.000 0.000 0.272 118 V C -2.189 174.035 176.094 0.216 0.000 1.026 118 V CA -1.602 60.831 62.300 0.222 0.000 0.807 118 V CB 0.694 32.599 31.823 0.137 0.000 1.044 118 V HN 0.712 nan 8.190 nan 0.000 0.443 119 P HA 0.209 nan 4.420 nan 0.000 0.271 119 P C -0.363 176.959 177.300 0.036 0.000 1.216 119 P CA -0.222 62.993 63.100 0.191 0.000 0.776 119 P CB 0.609 32.468 31.700 0.264 0.000 0.881 120 D N 1.568 121.929 120.400 -0.065 0.000 2.400 120 D HA 0.041 4.681 4.640 -0.000 0.000 0.238 120 D C 0.059 176.358 176.300 -0.001 0.000 1.157 120 D CA 0.382 54.348 54.000 -0.057 0.000 0.889 120 D CB 0.110 40.851 40.800 -0.099 0.000 1.199 120 D HN 0.312 nan 8.370 nan 0.000 0.436 121 D N 0.050 120.452 120.400 0.002 0.000 2.449 121 D HA 0.082 4.722 4.640 -0.000 0.000 0.236 121 D C 0.532 176.843 176.300 0.018 0.000 1.149 121 D CA 0.357 54.367 54.000 0.017 0.000 0.878 121 D CB 0.375 41.184 40.800 0.014 0.000 1.198 121 D HN 0.268 nan 8.370 nan 0.000 0.446 122 T N -1.870 112.704 114.554 0.034 0.000 2.944 122 T HA 0.814 5.164 4.350 -0.000 0.000 0.284 122 T C -0.220 174.510 174.700 0.050 0.000 1.010 122 T CA -0.877 61.247 62.100 0.041 0.000 1.025 122 T CB 1.903 70.803 68.868 0.054 0.000 1.079 122 T HN 0.403 nan 8.240 nan 0.000 0.516 126 N N 4.621 122.890 118.700 -0.718 0.000 2.790 126 N HA 0.635 5.375 4.740 -0.000 0.000 0.256 126 N C -0.869 174.215 175.510 -0.710 0.000 1.409 126 N CA 0.889 53.597 53.050 -0.571 0.000 0.799 126 N CB 0.999 39.333 38.487 -0.255 0.000 1.170 126 N HN 1.131 nan 8.380 nan 0.000 0.507 127 Q N 0.000 119.205 119.800 -0.992 0.000 2.315 127 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 127 Q CA 0.000 55.495 55.803 -0.513 0.000 1.022 127 Q CB 0.000 28.493 28.738 -0.408 0.000 1.108 127 Q HN 0.000 nan 8.270 nan 0.000 0.481