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 2r3t_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGV DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 0.543 120.355 119.800 0.021 0.000 2.331 2 Q HA 0.702 5.042 4.340 0.001 0.000 0.267 2 Q C -1.196 174.821 176.000 0.029 0.000 1.006 2 Q CA -0.640 55.177 55.803 0.022 0.000 0.818 2 Q CB 1.120 29.877 28.738 0.032 0.000 1.276 2 Q HN 0.366 nan 8.270 nan 0.000 0.450 3 I N 3.969 124.553 120.570 0.022 0.000 2.410 3 I HA 0.278 4.449 4.170 0.001 0.000 0.286 3 I C 0.417 176.550 176.117 0.027 0.000 1.009 3 I CA -0.736 60.579 61.300 0.026 0.000 1.111 3 I CB 1.834 39.839 38.000 0.008 0.000 1.262 3 I HN 0.706 nan 8.210 nan 0.000 0.443 4 T N 3.402 117.993 114.554 0.062 0.000 2.788 4 T HA 0.476 4.827 4.350 0.001 0.000 0.280 4 T C 0.437 175.125 174.700 -0.021 0.000 0.984 4 T CA -0.486 61.645 62.100 0.052 0.000 0.972 4 T CB 1.309 70.319 68.868 0.236 0.000 1.039 4 T HN 0.495 nan 8.240 nan 0.000 0.530 5 L N -0.511 120.585 121.223 -0.212 0.000 3.168 5 L HA 0.336 4.676 4.340 0.001 0.000 0.277 5 L C 0.905 177.617 176.870 -0.263 0.000 1.245 5 L CA -0.550 54.153 54.840 -0.228 0.000 1.035 5 L CB -0.075 41.820 42.059 -0.273 0.000 1.399 5 L HN 0.755 nan 8.230 nan 0.000 0.580 6 W N 1.058 122.352 121.300 -0.010 0.000 2.465 6 W HA -0.052 4.606 4.660 -0.004 0.000 0.268 6 W C 1.397 177.910 176.519 -0.010 0.000 1.242 6 W CA 0.144 57.483 57.345 -0.010 0.000 1.248 6 W CB -0.000 29.455 29.460 -0.008 0.000 1.118 6 W HN 0.271 nan 8.180 nan 0.000 0.587 7 Q N -0.376 119.527 119.800 0.171 0.000 2.552 7 Q HA 0.492 4.833 4.340 0.001 0.000 0.289 7 Q C -0.190 175.834 176.000 0.039 0.000 1.097 7 Q CA -1.164 54.695 55.803 0.093 0.000 0.812 7 Q CB 0.965 29.757 28.738 0.091 0.000 1.460 7 Q HN -0.092 nan 8.270 nan 0.000 0.452 8 R N 1.292 121.806 120.500 0.023 0.000 2.522 8 R HA 0.127 4.467 4.340 0.001 0.000 0.284 8 R C -1.924 174.379 176.300 0.005 0.000 1.032 8 R CA -1.184 54.918 56.100 0.004 0.000 1.049 8 R CB 0.035 30.336 30.300 0.001 0.000 0.956 8 R HN 0.478 nan 8.270 nan 0.000 0.422 9 P HA 0.077 nan 4.420 nan 0.000 0.237 9 P C -0.598 176.699 177.300 -0.005 0.000 1.788 9 P CA 0.176 63.273 63.100 -0.005 0.000 1.061 9 P CB 0.016 31.707 31.700 -0.016 0.000 1.967 10 L N 2.661 123.884 121.223 0.001 0.000 2.305 10 L HA 0.427 4.767 4.340 0.001 0.000 0.281 10 L C 0.921 177.792 176.870 0.001 0.000 1.085 10 L CA -0.624 54.215 54.840 -0.001 0.000 0.813 10 L CB 1.367 43.427 42.059 0.002 0.000 1.157 10 L HN 0.109 nan 8.230 nan 0.000 0.436 11 V N -0.556 119.357 119.914 -0.002 0.000 3.158 11 V HA 0.627 4.748 4.120 0.001 0.000 0.311 11 V C -0.183 175.912 176.094 0.002 0.000 1.181 11 V CA -0.687 61.614 62.300 0.001 0.000 1.054 11 V CB 1.991 33.812 31.823 -0.003 0.000 1.085 11 V HN 0.607 nan 8.190 nan 0.000 0.446 12 T N 3.433 117.992 114.554 0.007 0.000 2.806 12 T HA 0.717 5.067 4.350 0.001 0.000 0.290 12 T C -0.060 174.646 174.700 0.009 0.000 0.966 12 T CA 0.058 62.162 62.100 0.007 0.000 1.060 12 T CB 0.643 69.517 68.868 0.009 0.000 0.927 12 T HN 0.940 nan 8.240 nan 0.000 0.485 13 I N -0.211 120.362 120.570 0.005 0.000 2.910 13 I HA 0.802 4.973 4.170 0.001 0.000 0.310 13 I C -0.595 175.524 176.117 0.003 0.000 1.043 13 I CA -1.277 60.027 61.300 0.006 0.000 1.053 13 I CB 2.070 40.070 38.000 0.001 0.000 1.242 13 I HN 0.365 nan 8.210 nan 0.000 0.452 14 K N 4.633 125.036 120.400 0.004 0.000 2.426 14 K HA 0.732 5.052 4.320 0.001 0.000 0.254 14 K C -1.839 174.758 176.600 -0.005 0.000 0.936 14 K CA -0.667 55.620 56.287 -0.001 0.000 0.801 14 K CB 2.071 34.573 32.500 0.003 0.000 1.139 14 K HN 0.840 nan 8.250 nan 0.000 0.424 15 I N 2.719 123.280 120.570 -0.015 0.000 2.680 15 I HA 0.328 4.498 4.170 0.001 0.000 0.291 15 I C 0.187 176.285 176.117 -0.032 0.000 1.244 15 I CA -0.029 61.257 61.300 -0.024 0.000 1.042 15 I CB 1.887 39.868 38.000 -0.031 0.000 1.277 15 I HN 0.877 nan 8.210 nan 0.000 0.423 16 G N 4.714 113.494 108.800 -0.034 0.000 2.341 16 G HA2 -0.134 3.827 3.960 0.001 0.000 0.292 16 G HA3 -0.134 3.827 3.960 0.001 0.000 0.292 16 G C 1.040 175.925 174.900 -0.025 0.000 1.021 16 G CA 0.641 45.719 45.100 -0.036 0.000 0.905 16 G HN 2.102 nan 8.290 nan 0.000 0.508 17 G N -2.293 106.496 108.800 -0.018 0.000 2.168 17 G HA2 -0.251 3.710 3.960 0.001 0.000 0.263 17 G HA3 -0.251 3.710 3.960 0.001 0.000 0.263 17 G C 0.225 175.117 174.900 -0.013 0.000 0.977 17 G CA 1.156 46.248 45.100 -0.013 0.000 0.659 17 G HN 1.108 nan 8.290 nan 0.000 0.533 18 Q N -0.407 119.383 119.800 -0.016 0.000 2.342 18 Q HA 0.621 4.962 4.340 0.001 0.000 0.267 18 Q C 0.453 176.446 176.000 -0.013 0.000 1.038 18 Q CA -0.643 55.151 55.803 -0.015 0.000 0.832 18 Q CB 1.879 30.605 28.738 -0.020 0.000 1.323 18 Q HN 0.395 nan 8.270 nan 0.000 0.448 19 L N 2.029 123.247 121.223 -0.009 0.000 2.349 19 L HA 0.442 4.783 4.340 0.001 0.000 0.275 19 L C 0.209 177.074 176.870 -0.009 0.000 1.115 19 L CA -0.038 54.799 54.840 -0.006 0.000 0.820 19 L CB 0.434 42.491 42.059 -0.003 0.000 1.135 19 L HN 0.334 nan 8.230 nan 0.000 0.445 20 K N 1.890 122.285 120.400 -0.008 0.000 2.508 20 K HA 0.361 4.682 4.320 0.001 0.000 0.260 20 K C -1.198 175.398 176.600 -0.007 0.000 0.949 20 K CA -0.869 55.412 56.287 -0.011 0.000 0.834 20 K CB 2.727 35.218 32.500 -0.016 0.000 1.365 20 K HN 0.463 nan 8.250 nan 0.000 0.437 21 E N 1.333 121.528 120.200 -0.008 0.000 2.259 21 E HA 0.507 4.858 4.350 0.001 0.000 0.281 21 E C -1.401 175.194 176.600 -0.009 0.000 1.027 21 E CA -0.486 55.910 56.400 -0.006 0.000 0.838 21 E CB 1.082 30.779 29.700 -0.005 0.000 1.066 21 E HN 0.616 nan 8.360 nan 0.000 0.401 22 A N 4.064 126.879 122.820 -0.008 0.000 2.515 22 A HA 0.536 4.856 4.320 0.001 0.000 0.296 22 A C -1.735 175.842 177.584 -0.011 0.000 1.094 22 A CA -0.816 51.215 52.037 -0.010 0.000 0.718 22 A CB 1.384 20.378 19.000 -0.011 0.000 1.307 22 A HN 0.583 nan 8.150 nan 0.000 0.408 23 L N 1.379 122.594 121.223 -0.013 0.000 2.275 23 L HA 0.550 4.890 4.340 0.001 0.000 0.288 23 L C -0.761 176.098 176.870 -0.018 0.000 1.046 23 L CA -0.281 54.550 54.840 -0.015 0.000 0.805 23 L CB 0.798 42.847 42.059 -0.017 0.000 1.193 23 L HN 0.575 nan 8.230 nan 0.000 0.426 24 L N 4.988 126.199 121.223 -0.019 0.000 2.325 24 L HA 0.303 4.643 4.340 0.001 0.000 0.284 24 L C -0.425 176.430 176.870 -0.024 0.000 1.089 24 L CA -0.072 54.755 54.840 -0.023 0.000 0.836 24 L CB 0.345 42.388 42.059 -0.026 0.000 1.184 24 L HN 0.580 nan 8.230 nan 0.000 0.444 25 D N 2.250 122.636 120.400 -0.023 0.000 2.454 25 D HA 0.113 4.753 4.640 0.001 0.000 0.247 25 D C 1.085 177.372 176.300 -0.023 0.000 1.129 25 D CA -0.377 53.608 54.000 -0.025 0.000 0.877 25 D CB 1.574 42.359 40.800 -0.026 0.000 1.082 25 D HN 0.581 nan 8.370 nan 0.000 0.537 26 T N -0.244 114.296 114.554 -0.023 0.000 3.085 26 T HA 0.076 4.426 4.350 0.001 0.000 0.263 26 T C 1.696 176.385 174.700 -0.018 0.000 1.127 26 T CA 0.570 62.660 62.100 -0.017 0.000 1.103 26 T CB 0.189 69.049 68.868 -0.013 0.000 0.921 26 T HN 0.290 nan 8.240 nan 0.000 0.510 27 G N 0.883 109.669 108.800 -0.024 0.000 2.712 27 G HA2 0.440 4.400 3.960 0.001 0.000 0.212 27 G HA3 0.440 4.400 3.960 0.001 0.000 0.212 27 G C 0.589 175.472 174.900 -0.028 0.000 1.142 27 G CA 0.046 45.130 45.100 -0.027 0.000 0.789 27 G HN 0.789 nan 8.290 nan 0.000 0.535 28 A N 0.770 123.574 122.820 -0.026 0.000 2.269 28 A HA 0.475 4.795 4.320 0.001 0.000 0.302 28 A C 0.806 178.380 177.584 -0.016 0.000 1.266 28 A CA -0.404 51.617 52.037 -0.026 0.000 0.894 28 A CB 0.553 19.538 19.000 -0.025 0.000 1.147 28 A HN 0.084 nan 8.150 nan 0.000 0.537 29 D N 1.157 121.549 120.400 -0.013 0.000 2.178 29 D HA -0.060 4.581 4.640 0.001 0.000 0.201 29 D C 0.179 176.482 176.300 0.004 0.000 0.980 29 D CA 1.488 55.487 54.000 -0.001 0.000 0.842 29 D CB 0.268 41.072 40.800 0.006 0.000 0.948 29 D HN 0.646 nan 8.370 nan 0.000 0.472 30 D N -0.610 119.792 120.400 0.002 0.000 2.497 30 D HA 0.260 4.900 4.640 0.001 0.000 0.243 30 D C -0.367 175.936 176.300 0.006 0.000 1.039 30 D CA -0.371 53.635 54.000 0.010 0.000 1.052 30 D CB 1.512 42.322 40.800 0.017 0.000 1.344 30 D HN -0.272 nan 8.370 nan 0.000 0.553 31 T N 0.636 115.198 114.554 0.013 0.000 2.749 31 T HA 0.437 4.787 4.350 0.001 0.000 0.287 31 T C -0.249 174.458 174.700 0.013 0.000 0.970 31 T CA -0.509 61.597 62.100 0.010 0.000 0.980 31 T CB 0.873 69.749 68.868 0.014 0.000 0.924 31 T HN 0.059 nan 8.240 nan 0.000 0.456 32 V N 5.612 125.527 119.914 0.002 0.000 2.443 32 V HA 0.494 4.614 4.120 0.001 0.000 0.293 32 V C -0.266 175.822 176.094 -0.010 0.000 1.021 32 V CA -0.885 61.414 62.300 -0.001 0.000 0.848 32 V CB 1.341 33.158 31.823 -0.009 0.000 0.998 32 V HN 0.736 nan 8.190 nan 0.000 0.424 33 L N 2.854 124.070 121.223 -0.012 0.000 2.334 33 L HA 0.591 4.931 4.340 0.001 0.000 0.272 33 L C 0.502 177.353 176.870 -0.032 0.000 1.020 33 L CA -0.823 54.002 54.840 -0.024 0.000 0.812 33 L CB 2.017 44.056 42.059 -0.033 0.000 1.264 33 L HN 0.607 nan 8.230 nan 0.000 0.439 34 E N 0.680 120.860 120.200 -0.033 0.000 2.436 34 E HA -0.049 4.301 4.350 0.001 0.000 0.262 34 E C -0.346 176.225 176.600 -0.048 0.000 1.063 34 E CA -0.137 56.241 56.400 -0.036 0.000 0.944 34 E CB 0.434 30.115 29.700 -0.031 0.000 0.950 34 E HN 0.321 nan 8.360 nan 0.000 0.444 35 E N 2.740 122.910 120.200 -0.049 0.000 2.765 35 E HA -0.063 4.288 4.350 0.001 0.000 0.256 35 E C -0.700 175.861 176.600 -0.066 0.000 0.935 35 E CA 0.963 57.326 56.400 -0.061 0.000 0.954 35 E CB 0.025 29.694 29.700 -0.052 0.000 0.908 35 E HN 0.452 nan 8.360 nan 0.000 0.500 36 M N 1.442 120.990 119.600 -0.088 0.000 2.790 36 M HA 0.359 4.840 4.480 0.001 0.000 0.272 36 M C -1.080 175.140 176.300 -0.133 0.000 1.168 36 M CA -0.912 54.330 55.300 -0.097 0.000 0.829 36 M CB 1.540 34.081 32.600 -0.099 0.000 1.675 36 M HN 0.235 nan 8.290 nan 0.000 0.505 37 S N 1.361 116.989 115.700 -0.121 0.000 2.499 37 S HA 0.810 5.280 4.470 0.001 0.000 0.279 37 S C -1.047 173.427 174.600 -0.211 0.000 1.219 37 S CA -0.554 57.565 58.200 -0.135 0.000 1.062 37 S CB 0.428 63.586 63.200 -0.070 0.000 0.978 37 S HN 0.646 nan 8.310 nan 0.000 0.489 38 L N 4.862 125.884 121.223 -0.335 0.000 2.350 38 L HA 0.635 4.975 4.340 0.001 0.000 0.260 38 L C -2.026 174.724 176.870 -0.200 0.000 1.015 38 L CA -2.185 52.411 54.840 -0.406 0.000 0.821 38 L CB 2.412 43.944 42.059 -0.877 0.000 1.370 38 L HN 0.579 nan 8.230 nan 0.000 0.416 39 P HA 0.441 nan 4.420 nan 0.000 0.276 39 P C -0.032 177.379 177.300 0.185 0.000 1.252 39 P CA 0.187 63.320 63.100 0.056 0.000 0.802 39 P CB 1.344 33.067 31.700 0.038 0.000 1.035 40 G N 0.898 109.808 108.800 0.182 0.000 2.660 40 G HA2 -0.155 3.806 3.960 0.001 0.000 0.215 40 G HA3 -0.155 3.806 3.960 0.001 0.000 0.215 40 G C -0.751 174.300 174.900 0.251 0.000 1.345 40 G CA -0.740 44.476 45.100 0.193 0.000 0.877 40 G HN 0.740 nan 8.290 nan 0.000 0.549 41 R N -0.051 120.543 120.500 0.157 0.000 2.500 41 R HA 0.553 4.893 4.340 0.001 0.000 0.277 41 R C 0.401 176.720 176.300 0.032 0.000 1.026 41 R CA -0.081 56.059 56.100 0.067 0.000 1.058 41 R CB 0.916 31.193 30.300 -0.039 0.000 1.078 41 R HN 0.711 nan 8.270 nan 0.000 0.509 42 W N 1.061 122.198 121.300 -0.272 0.000 2.820 42 W HA 0.605 5.265 4.660 0.001 0.000 0.350 42 W C -1.250 175.108 176.519 -0.267 0.000 1.116 42 W CA -1.079 55.958 57.345 -0.514 0.000 1.146 42 W CB 0.631 29.486 29.460 -1.007 0.000 1.433 42 W HN 0.288 nan 8.180 nan 0.000 0.561 43 K N 2.079 122.481 120.400 0.003 0.000 2.318 43 K HA 0.468 4.788 4.320 0.001 0.000 0.249 43 K C -2.449 174.258 176.600 0.178 0.000 0.942 43 K CA -1.738 54.522 56.287 -0.045 0.000 0.808 43 K CB 2.681 35.165 32.500 -0.028 0.000 1.189 43 K HN 0.088 nan 8.250 nan 0.000 0.428 44 P HA 0.207 nan 4.420 nan 0.000 0.278 44 P C -1.396 175.982 177.300 0.129 0.000 1.238 44 P CA -0.449 62.779 63.100 0.212 0.000 0.794 44 P CB 1.228 32.999 31.700 0.119 0.000 0.955 45 K N 2.451 122.931 120.400 0.132 0.000 2.525 45 K HA 0.498 4.818 4.320 0.001 0.000 0.254 45 K C -1.031 175.631 176.600 0.103 0.000 0.934 45 K CA -0.476 55.870 56.287 0.098 0.000 0.802 45 K CB 1.191 33.743 32.500 0.087 0.000 1.295 45 K HN 0.206 nan 8.250 nan 0.000 0.433 46 M N 5.785 125.455 119.600 0.117 0.000 2.157 46 M HA 0.430 4.910 4.480 0.001 0.000 0.354 46 M C -0.150 176.265 176.300 0.192 0.000 1.170 46 M CA -0.733 54.670 55.300 0.172 0.000 1.060 46 M CB 0.328 33.053 32.600 0.208 0.000 1.615 46 M HN 0.690 nan 8.290 nan 0.000 0.460 47 I N -0.455 120.195 120.570 0.134 0.000 2.693 47 I HA 0.961 5.132 4.170 0.001 0.000 0.303 47 I C 0.075 176.040 176.117 -0.253 0.000 1.025 47 I CA -0.942 60.363 61.300 0.009 0.000 1.086 47 I CB 2.243 40.224 38.000 -0.032 0.000 1.268 47 I HN 0.635 nan 8.210 nan 0.000 0.440 48 G N 2.526 110.944 108.800 -0.635 0.000 2.417 48 G HA2 0.634 4.595 3.960 0.001 0.000 0.320 48 G HA3 0.634 4.595 3.960 0.001 0.000 0.320 48 G C -0.318 174.250 174.900 -0.553 0.000 1.204 48 G CA -0.593 43.757 45.100 -1.251 0.000 0.923 48 G HN 1.047 nan 8.290 nan 0.000 0.466 49 G N -0.123 108.442 108.800 -0.392 0.000 2.705 49 G HA2 0.459 4.419 3.960 0.001 0.000 0.299 49 G HA3 0.459 4.419 3.960 0.001 0.000 0.299 49 G C 1.265 176.067 174.900 -0.165 0.000 1.315 49 G CA 0.132 45.106 45.100 -0.210 0.000 1.045 49 G HN 0.831 nan 8.290 nan 0.000 0.517 50 V N -0.115 119.739 119.914 -0.099 0.000 2.278 50 V HA -0.117 4.004 4.120 0.001 0.000 0.251 50 V C 2.653 178.718 176.094 -0.048 0.000 1.062 50 V CA 2.321 64.583 62.300 -0.064 0.000 1.038 50 V CB -1.295 30.502 31.823 -0.042 0.000 0.646 50 V HN 0.778 nan 8.190 nan 0.000 0.447 51 G N -0.861 107.912 108.800 -0.046 0.000 3.042 51 G HA2 0.511 4.471 3.960 0.001 0.000 0.212 51 G HA3 0.511 4.471 3.960 0.001 0.000 0.212 51 G C 0.527 175.428 174.900 0.001 0.000 1.166 51 G CA 0.697 45.786 45.100 -0.018 0.000 0.767 51 G HN 1.221 nan 8.290 nan 0.000 0.546 52 G N -1.194 107.592 108.800 -0.025 0.000 2.368 52 G HA2 0.288 4.248 3.960 0.001 0.000 0.302 52 G HA3 0.288 4.248 3.960 0.001 0.000 0.302 52 G C -1.330 173.565 174.900 -0.009 0.000 1.329 52 G CA -1.206 43.931 45.100 0.063 0.000 0.935 52 G HN 0.042 nan 8.290 nan 0.000 0.590 53 F N 0.435 120.388 119.950 0.004 0.000 2.375 53 F HA 0.783 5.311 4.527 0.001 0.000 0.333 53 F C 1.180 176.984 175.800 0.008 0.000 1.104 53 F CA -0.183 57.821 58.000 0.006 0.000 1.149 53 F CB 1.522 40.527 39.000 0.008 0.000 1.190 53 F HN 0.606 nan 8.300 nan 0.000 0.533 54 I N -1.536 119.121 120.570 0.145 0.000 3.074 54 I HA 0.860 5.030 4.170 0.001 0.000 0.310 54 I C -0.828 175.348 176.117 0.097 0.000 1.153 54 I CA -1.259 60.098 61.300 0.095 0.000 0.993 54 I CB 1.677 39.699 38.000 0.037 0.000 1.237 54 I HN 0.463 nan 8.210 nan 0.000 0.443 55 K N 3.121 123.567 120.400 0.076 0.000 2.156 55 K HA 0.824 5.145 4.320 0.001 0.000 0.271 55 K C -0.564 176.064 176.600 0.046 0.000 0.995 55 K CA -0.038 56.296 56.287 0.078 0.000 0.890 55 K CB 1.143 33.695 32.500 0.087 0.000 1.073 55 K HN 1.141 nan 8.250 nan 0.000 0.454 56 V N -1.725 118.215 119.914 0.044 0.000 3.156 56 V HA 0.702 4.822 4.120 0.001 0.000 0.311 56 V C -0.503 175.578 176.094 -0.022 0.000 1.208 56 V CA -1.496 60.798 62.300 -0.009 0.000 1.063 56 V CB 1.932 33.754 31.823 -0.001 0.000 1.098 56 V HN 0.826 nan 8.190 nan 0.000 0.452 57 R N 1.267 121.678 120.500 -0.147 0.000 2.265 57 R HA 0.500 4.840 4.340 0.001 0.000 0.319 57 R C -0.696 175.582 176.300 -0.036 0.000 1.006 57 R CA -0.396 55.549 56.100 -0.258 0.000 0.880 57 R CB 1.596 31.367 30.300 -0.882 0.000 1.077 57 R HN 0.878 nan 8.270 nan 0.000 0.454 58 Q N 3.396 123.224 119.800 0.046 0.000 2.314 58 Q HA 0.227 4.567 4.340 0.001 0.000 0.259 58 Q C -1.490 174.465 176.000 -0.074 0.000 0.951 58 Q CA -0.555 55.276 55.803 0.047 0.000 0.909 58 Q CB 0.811 29.594 28.738 0.075 0.000 1.236 58 Q HN 0.506 nan 8.270 nan 0.000 0.444 59 Y N 2.285 122.654 120.300 0.115 0.000 2.341 59 Y HA 0.337 4.887 4.550 0.000 0.000 0.337 59 Y C -0.154 175.790 175.900 0.072 0.000 1.014 59 Y CA -0.747 57.419 58.100 0.109 0.000 1.111 59 Y CB 1.429 39.936 38.460 0.078 0.000 1.194 59 Y HN 0.577 nan 8.280 nan 0.000 0.462 60 D N 2.028 122.538 120.400 0.182 0.000 2.268 60 D HA 0.194 4.835 4.640 0.001 0.000 0.249 60 D C -0.373 175.992 176.300 0.108 0.000 1.008 60 D CA -0.439 53.632 54.000 0.118 0.000 0.939 60 D CB 1.308 42.153 40.800 0.075 0.000 1.170 60 D HN 0.586 nan 8.370 nan 0.000 0.468 61 Q N -0.072 119.774 119.800 0.077 0.000 2.451 61 Q HA -0.170 4.170 4.340 0.001 0.000 0.305 61 Q C -0.440 175.596 176.000 0.059 0.000 1.345 61 Q CA 0.383 56.222 55.803 0.060 0.000 0.854 61 Q CB -0.871 27.898 28.738 0.051 0.000 1.162 61 Q HN 0.371 nan 8.270 nan 0.000 0.440 62 I N 1.302 121.909 120.570 0.062 0.000 2.365 62 I HA 0.175 4.346 4.170 0.001 0.000 0.291 62 I C 0.564 176.697 176.117 0.027 0.000 1.004 62 I CA -0.617 60.709 61.300 0.044 0.000 1.311 62 I CB 0.892 38.917 38.000 0.041 0.000 1.401 62 I HN 0.132 nan 8.210 nan 0.000 0.491 63 L N 7.577 128.811 121.223 0.017 0.000 2.380 63 L HA 0.393 4.734 4.340 0.001 0.000 0.273 63 L C 0.062 176.937 176.870 0.008 0.000 1.138 63 L CA 0.518 55.367 54.840 0.014 0.000 0.832 63 L CB 0.451 42.516 42.059 0.011 0.000 1.124 63 L HN 0.435 nan 8.230 nan 0.000 0.454 64 I N 1.702 122.280 120.570 0.013 0.000 2.775 64 I HA 0.350 4.520 4.170 0.001 0.000 0.295 64 I C -1.138 174.992 176.117 0.022 0.000 1.287 64 I CA -0.404 60.903 61.300 0.011 0.000 1.029 64 I CB 1.927 39.932 38.000 0.009 0.000 1.282 64 I HN 0.629 nan 8.210 nan 0.000 0.426 65 E N 7.364 127.578 120.200 0.023 0.000 2.191 65 E HA 0.532 4.882 4.350 0.001 0.000 0.274 65 E C -1.168 175.456 176.600 0.040 0.000 0.948 65 E CA -0.849 55.574 56.400 0.039 0.000 0.802 65 E CB 2.586 32.306 29.700 0.034 0.000 1.137 65 E HN 0.342 nan 8.360 nan 0.000 0.397 66 I N 1.955 122.562 120.570 0.061 0.000 2.439 66 I HA 0.111 4.281 4.170 0.001 0.000 0.283 66 I C -0.051 176.104 176.117 0.064 0.000 1.023 66 I CA -0.758 60.565 61.300 0.038 0.000 1.100 66 I CB 0.954 38.959 38.000 0.007 0.000 1.238 66 I HN 0.757 nan 8.210 nan 0.000 0.445 67 C N 4.574 123.906 119.300 0.054 0.000 4.268 67 C HA -0.157 4.304 4.460 0.001 0.000 0.299 67 C C 1.657 176.750 174.990 0.172 0.000 1.429 67 C CA 0.756 59.825 59.018 0.085 0.000 2.018 67 C CB -2.558 25.212 27.740 0.049 0.000 1.277 67 C HN 1.308 nan 8.230 nan 0.000 0.767 68 G N -1.496 107.378 108.800 0.123 0.000 2.205 68 G HA2 -0.265 3.696 3.960 0.001 0.000 0.261 68 G HA3 -0.265 3.696 3.960 0.001 0.000 0.261 68 G C -0.250 174.699 174.900 0.083 0.000 0.980 68 G CA 0.690 45.843 45.100 0.088 0.000 0.632 68 G HN 0.861 nan 8.290 nan 0.000 0.533 69 H N 1.414 120.485 119.070 0.003 0.000 2.742 69 H HA 0.528 5.085 4.556 0.001 0.000 0.302 69 H C 0.724 176.054 175.328 0.003 0.000 1.069 69 H CA 0.088 56.138 56.048 0.003 0.000 1.446 69 H CB 0.737 30.502 29.762 0.004 0.000 1.462 69 H HN 0.301 nan 8.280 nan 0.000 0.499 70 K N 2.084 122.524 120.400 0.067 0.000 2.270 70 K HA 0.643 4.963 4.320 0.001 0.000 0.276 70 K C -0.342 176.292 176.600 0.057 0.000 1.023 70 K CA -0.438 55.877 56.287 0.047 0.000 0.955 70 K CB 1.154 33.663 32.500 0.016 0.000 0.975 70 K HN 0.663 nan 8.250 nan 0.000 0.471 71 A N 2.791 125.637 122.820 0.045 0.000 2.566 71 A HA 0.749 5.069 4.320 0.001 0.000 0.292 71 A C -1.268 176.334 177.584 0.030 0.000 1.112 71 A CA -0.868 51.192 52.037 0.039 0.000 0.707 71 A CB 1.098 20.122 19.000 0.040 0.000 1.302 71 A HN 0.657 nan 8.150 nan 0.000 0.409 72 I N 0.677 121.264 120.570 0.029 0.000 2.500 72 I HA 0.660 4.830 4.170 0.001 0.000 0.286 72 I C 0.338 176.475 176.117 0.032 0.000 1.063 72 I CA -0.247 61.070 61.300 0.029 0.000 1.062 72 I CB 1.901 39.917 38.000 0.027 0.000 1.223 72 I HN 1.020 nan 8.210 nan 0.000 0.435 73 G N 3.232 112.055 108.800 0.037 0.000 2.494 73 G HA2 0.386 4.347 3.960 0.001 0.000 0.308 73 G HA3 0.386 4.347 3.960 0.001 0.000 0.308 73 G C -1.316 173.617 174.900 0.055 0.000 1.263 73 G CA -0.442 44.682 45.100 0.041 0.000 0.840 73 G HN 0.297 nan 8.290 nan 0.000 0.479 74 T N 0.462 115.049 114.554 0.055 0.000 2.832 74 T HA 0.526 4.876 4.350 0.001 0.000 0.296 74 T C -0.354 174.390 174.700 0.073 0.000 0.968 74 T CA 0.038 62.182 62.100 0.073 0.000 1.107 74 T CB 1.235 70.141 68.868 0.062 0.000 0.916 74 T HN 0.528 nan 8.240 nan 0.000 0.517 75 V N 5.421 125.397 119.914 0.104 0.000 2.483 75 V HA 0.429 4.550 4.120 0.001 0.000 0.297 75 V C -0.202 175.981 176.094 0.149 0.000 1.027 75 V CA -0.881 61.477 62.300 0.096 0.000 0.855 75 V CB 1.561 33.425 31.823 0.068 0.000 0.995 75 V HN 0.723 nan 8.190 nan 0.000 0.424 76 L N 4.806 126.088 121.223 0.098 0.000 2.343 76 L HA 0.747 5.087 4.340 0.001 0.000 0.275 76 L C -0.652 176.259 176.870 0.068 0.000 1.056 76 L CA -0.881 54.017 54.840 0.096 0.000 0.804 76 L CB 1.877 43.968 42.059 0.053 0.000 1.203 76 L HN 0.322 nan 8.230 nan 0.000 0.440 77 V N 1.185 121.135 119.914 0.061 0.000 2.531 77 V HA 0.920 5.040 4.120 0.001 0.000 0.301 77 V C 0.200 176.269 176.094 -0.042 0.000 1.034 77 V CA -0.262 62.041 62.300 0.005 0.000 0.865 77 V CB 1.453 33.287 31.823 0.018 0.000 0.995 77 V HN 1.021 nan 8.190 nan 0.000 0.424 78 G N 5.137 113.912 108.800 -0.043 0.000 2.349 78 G HA2 0.491 4.452 3.960 0.001 0.000 0.294 78 G HA3 0.491 4.452 3.960 0.001 0.000 0.294 78 G C -3.306 171.573 174.900 -0.036 0.000 1.380 78 G CA -0.691 44.381 45.100 -0.047 0.000 0.811 78 G HN 0.392 nan 8.290 nan 0.000 0.519 79 P HA 0.230 nan 4.420 nan 0.000 0.249 79 P C 0.034 177.319 177.300 -0.024 0.000 1.737 79 P CA 0.335 63.419 63.100 -0.026 0.000 1.128 79 P CB 0.215 31.903 31.700 -0.021 0.000 1.942 80 T N 2.490 117.028 114.554 -0.025 0.000 2.907 80 T HA 0.374 4.725 4.350 0.001 0.000 0.284 80 T C -1.080 173.606 174.700 -0.024 0.000 1.004 80 T CA -2.220 59.864 62.100 -0.026 0.000 1.063 80 T CB 0.771 69.624 68.868 -0.025 0.000 0.992 80 T HN 0.055 nan 8.240 nan 0.000 0.483 81 P HA 0.082 nan 4.420 nan 0.000 0.220 81 P C 0.272 177.560 177.300 -0.019 0.000 1.148 81 P CA 0.597 63.685 63.100 -0.021 0.000 0.803 81 P CB 0.233 31.920 31.700 -0.022 0.000 0.782 82 V N -0.674 119.228 119.914 -0.020 0.000 3.204 82 V HA 0.291 4.411 4.120 0.001 0.000 0.298 82 V C -1.394 174.688 176.094 -0.019 0.000 1.328 82 V CA -1.130 61.159 62.300 -0.018 0.000 1.035 82 V CB 2.100 33.913 31.823 -0.016 0.000 1.095 82 V HN -0.175 nan 8.190 nan 0.000 0.442 83 N N 3.539 122.228 118.700 -0.019 0.000 2.359 83 N HA 0.249 4.989 4.740 0.001 0.000 0.261 83 N C -0.694 174.806 175.510 -0.017 0.000 1.267 83 N CA 0.774 53.813 53.050 -0.018 0.000 0.864 83 N CB 0.258 38.734 38.487 -0.018 0.000 1.063 83 N HN 0.560 nan 8.380 nan 0.000 0.474 84 I N 3.451 124.011 120.570 -0.016 0.000 2.418 84 I HA 0.249 4.419 4.170 0.001 0.000 0.287 84 I C -0.297 175.813 176.117 -0.012 0.000 1.008 84 I CA -0.706 60.585 61.300 -0.016 0.000 1.104 84 I CB 1.618 39.607 38.000 -0.019 0.000 1.264 84 I HN 0.182 nan 8.210 nan 0.000 0.438 85 I N 5.866 126.429 120.570 -0.013 0.000 2.291 85 I HA 0.400 4.571 4.170 0.001 0.000 0.290 85 I C 0.812 176.921 176.117 -0.012 0.000 1.050 85 I CA 0.028 61.322 61.300 -0.011 0.000 1.245 85 I CB 0.228 38.220 38.000 -0.013 0.000 1.405 85 I HN 0.607 nan 8.210 nan 0.000 0.478 86 G N 5.644 114.439 108.800 -0.008 0.000 2.753 86 G HA2 0.417 4.378 3.960 0.001 0.000 0.285 86 G HA3 0.417 4.378 3.960 0.001 0.000 0.285 86 G C 0.821 175.718 174.900 -0.005 0.000 1.344 86 G CA -0.549 44.546 45.100 -0.008 0.000 1.050 86 G HN 0.514 nan 8.290 nan 0.000 0.532 87 R N 0.101 120.598 120.500 -0.004 0.000 2.120 87 R HA -0.131 4.210 4.340 0.001 0.000 0.234 87 R C 2.460 178.762 176.300 0.003 0.000 1.123 87 R CA 1.514 57.614 56.100 -0.001 0.000 0.975 87 R CB -0.147 30.153 30.300 0.000 0.000 0.866 87 R HN 0.686 nan 8.270 nan 0.000 0.446 88 N N 1.172 119.876 118.700 0.007 0.000 2.120 88 N HA -0.197 4.544 4.740 0.001 0.000 0.188 88 N C 1.678 177.195 175.510 0.011 0.000 1.024 88 N CA 1.520 54.577 53.050 0.012 0.000 0.852 88 N CB -0.459 38.039 38.487 0.018 0.000 1.003 88 N HN 0.270 nan 8.380 nan 0.000 0.424 89 L N -0.012 121.217 121.223 0.009 0.000 2.249 89 L HA 0.157 4.498 4.340 0.001 0.000 0.207 89 L C 2.560 179.429 176.870 -0.002 0.000 1.090 89 L CA 0.162 55.007 54.840 0.008 0.000 0.802 89 L CB -0.274 41.790 42.059 0.008 0.000 0.947 89 L HN 0.030 nan 8.230 nan 0.000 0.453 90 L N -0.386 120.831 121.223 -0.009 0.000 2.042 90 L HA -0.204 4.136 4.340 0.001 0.000 0.210 90 L C 2.619 179.480 176.870 -0.015 0.000 1.076 90 L CA 1.518 56.346 54.840 -0.020 0.000 0.749 90 L CB -0.972 41.076 42.059 -0.019 0.000 0.893 90 L HN 0.251 nan 8.230 nan 0.000 0.432 91 T N -1.195 113.356 114.554 -0.005 0.000 2.720 91 T HA -0.273 4.077 4.350 0.001 0.000 0.268 91 T C 1.902 176.604 174.700 0.005 0.000 1.037 91 T CA 1.321 63.421 62.100 -0.000 0.000 1.144 91 T CB -0.169 68.701 68.868 0.004 0.000 0.864 91 T HN 0.334 nan 8.240 nan 0.000 0.444 92 Q N 0.354 120.160 119.800 0.009 0.000 2.170 92 Q HA -0.056 4.284 4.340 0.001 0.000 0.203 92 Q C 2.198 178.212 176.000 0.025 0.000 0.976 92 Q CA 1.073 56.887 55.803 0.018 0.000 0.858 92 Q CB -0.228 28.523 28.738 0.022 0.000 0.907 92 Q HN 0.750 nan 8.270 nan 0.000 0.433 93 I N -4.420 116.157 120.570 0.012 0.000 3.684 93 I HA 0.312 4.482 4.170 0.001 0.000 0.304 93 I C 0.863 176.980 176.117 -0.001 0.000 1.278 93 I CA 0.694 62.003 61.300 0.016 0.000 1.272 93 I CB 0.059 38.032 38.000 -0.046 0.000 1.029 93 I HN 0.173 nan 8.210 nan 0.000 0.458 94 G N 1.219 110.018 108.800 -0.002 0.000 2.132 94 G HA2 -0.279 3.682 3.960 0.001 0.000 0.228 94 G HA3 -0.279 3.682 3.960 0.001 0.000 0.228 94 G C 0.170 175.059 174.900 -0.020 0.000 1.000 94 G CA -0.018 45.081 45.100 -0.001 0.000 0.693 94 G HN 0.564 nan 8.290 nan 0.000 0.515 95 C N 2.199 121.479 119.300 -0.033 0.000 2.514 95 C HA 0.808 5.269 4.460 0.001 0.000 0.392 95 C C 1.205 176.183 174.990 -0.020 0.000 1.294 95 C CA 0.812 59.808 59.018 -0.037 0.000 1.957 95 C CB -0.378 27.333 27.740 -0.049 0.000 2.541 95 C HN 1.019 nan 8.230 nan 0.000 0.569 96 T N 4.534 119.079 114.554 -0.015 0.000 2.916 96 T HA 0.616 4.967 4.350 0.001 0.000 0.292 96 T C -0.749 173.953 174.700 0.003 0.000 1.064 96 T CA -0.830 61.266 62.100 -0.007 0.000 1.011 96 T CB 0.989 69.850 68.868 -0.012 0.000 1.152 96 T HN 0.597 nan 8.240 nan 0.000 0.510 97 L N 1.643 122.878 121.223 0.019 0.000 2.312 97 L HA 0.556 4.896 4.340 0.001 0.000 0.281 97 L C -0.314 176.590 176.870 0.057 0.000 1.070 97 L CA -0.751 54.123 54.840 0.057 0.000 0.805 97 L CB 1.017 43.132 42.059 0.095 0.000 1.174 97 L HN 0.767 nan 8.230 nan 0.000 0.434 98 N N 2.852 121.610 118.700 0.096 0.000 2.336 98 N HA 0.716 5.457 4.740 0.001 0.000 0.290 98 N C -1.270 174.350 175.510 0.182 0.000 1.058 98 N CA -0.508 52.563 53.050 0.035 0.000 0.865 98 N CB 2.076 40.568 38.487 0.009 0.000 1.581 98 N HN 0.404 nan 8.380 nan 0.000 0.480 99 F N 0.000 119.940 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574