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 2r5q_1_C DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VSIKVGGQIK EALLDTGADD TVIEEIALPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGKK AIGTVLVGPT PVNIIGRNML TQLGCTLNF 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 0.000 177.310 177.300 0.016 0.000 1.155 1 P CA 0.000 63.108 63.100 0.014 0.000 0.800 1 P CB 0.000 31.709 31.700 0.016 0.000 0.726 2 Q N 0.600 120.413 119.800 0.021 0.000 2.322 2 Q HA 0.669 5.009 4.340 0.000 0.000 0.265 2 Q C -1.034 174.985 176.000 0.032 0.000 0.985 2 Q CA -0.664 55.154 55.803 0.025 0.000 0.849 2 Q CB 1.024 29.779 28.738 0.029 0.000 1.274 2 Q HN 0.355 nan 8.270 nan 0.000 0.449 3 I N 3.407 123.994 120.570 0.028 0.000 2.406 3 I HA 0.300 4.470 4.170 0.000 0.000 0.290 3 I C 0.399 176.531 176.117 0.026 0.000 0.999 3 I CA -0.789 60.530 61.300 0.032 0.000 1.124 3 I CB 1.981 39.994 38.000 0.021 0.000 1.289 3 I HN 0.667 nan 8.210 nan 0.000 0.441 4 T N 3.397 117.983 114.554 0.053 0.000 2.874 4 T HA 0.523 4.873 4.350 0.000 0.000 0.281 4 T C 0.410 175.086 174.700 -0.039 0.000 0.994 4 T CA -0.660 61.451 62.100 0.018 0.000 1.015 4 T CB 1.432 70.415 68.868 0.191 0.000 1.028 4 T HN 0.489 nan 8.240 nan 0.000 0.523 5 L N -0.161 120.931 121.223 -0.218 0.000 2.910 5 L HA 0.326 4.666 4.340 0.000 0.000 0.252 5 L C 1.222 177.977 176.870 -0.191 0.000 1.195 5 L CA -0.618 54.110 54.840 -0.186 0.000 1.003 5 L CB -0.311 41.623 42.059 -0.209 0.000 1.328 5 L HN 0.754 nan 8.230 nan 0.000 0.540 6 W N 1.912 123.211 121.300 -0.002 0.000 2.342 6 W HA -0.147 4.513 4.660 -0.000 0.000 0.297 6 W C 1.355 177.871 176.519 -0.005 0.000 1.213 6 W CA 0.746 58.088 57.345 -0.004 0.000 1.251 6 W CB -0.023 29.436 29.460 -0.002 0.000 1.136 6 W HN 0.135 nan 8.180 nan 0.000 0.526 7 K N -0.307 120.214 120.400 0.201 0.000 2.395 7 K HA 0.533 4.853 4.320 0.000 0.000 0.245 7 K C -0.237 176.396 176.600 0.055 0.000 1.017 7 K CA -1.064 55.289 56.287 0.111 0.000 0.852 7 K CB 0.970 33.534 32.500 0.106 0.000 1.311 7 K HN -0.277 nan 8.250 nan 0.000 0.452 8 R N 1.384 121.905 120.500 0.034 0.000 2.537 8 R HA 0.017 4.357 4.340 0.000 0.000 0.281 8 R C -1.820 174.490 176.300 0.017 0.000 0.988 8 R CA -0.889 55.220 56.100 0.015 0.000 1.077 8 R CB -0.109 30.198 30.300 0.010 0.000 0.932 8 R HN 0.498 nan 8.270 nan 0.000 0.409 9 P HA 0.057 nan 4.420 nan 0.000 0.225 9 P C -0.578 176.726 177.300 0.007 0.000 1.813 9 P CA 0.154 63.259 63.100 0.008 0.000 1.013 9 P CB 0.053 31.752 31.700 -0.002 0.000 1.961 10 L N 2.027 123.256 121.223 0.010 0.000 2.371 10 L HA 0.432 4.772 4.340 0.000 0.000 0.272 10 L C 0.991 177.865 176.870 0.007 0.000 1.124 10 L CA -0.534 54.310 54.840 0.006 0.000 0.816 10 L CB 1.153 43.216 42.059 0.007 0.000 1.129 10 L HN 0.094 nan 8.230 nan 0.000 0.448 11 V N -0.824 119.093 119.914 0.004 0.000 3.181 11 V HA 0.552 4.672 4.120 0.000 0.000 0.308 11 V C -0.429 175.665 176.094 0.001 0.000 1.214 11 V CA -0.766 61.536 62.300 0.004 0.000 1.053 11 V CB 1.910 33.736 31.823 0.004 0.000 1.069 11 V HN 0.623 nan 8.190 nan 0.000 0.441 12 S N 1.477 117.177 115.700 0.000 0.000 2.499 12 S HA 0.788 5.258 4.470 0.000 0.000 0.279 12 S C -0.356 174.242 174.600 -0.003 0.000 1.219 12 S CA -0.523 57.676 58.200 -0.002 0.000 1.062 12 S CB 0.176 63.375 63.200 -0.001 0.000 0.978 12 S HN 1.026 nan 8.310 nan 0.000 0.489 13 I N 1.377 121.943 120.570 -0.006 0.000 2.785 13 I HA 0.669 4.839 4.170 0.000 0.000 0.302 13 I C -0.830 175.281 176.117 -0.010 0.000 1.069 13 I CA -1.048 60.247 61.300 -0.008 0.000 1.045 13 I CB 1.995 39.990 38.000 -0.009 0.000 1.236 13 I HN 0.413 nan 8.210 nan 0.000 0.429 14 K N 4.745 125.139 120.400 -0.010 0.000 2.389 14 K HA 0.661 4.981 4.320 0.000 0.000 0.261 14 K C -1.835 174.755 176.600 -0.017 0.000 1.014 14 K CA -0.576 55.703 56.287 -0.013 0.000 0.920 14 K CB 1.704 34.199 32.500 -0.010 0.000 1.149 14 K HN 0.638 nan 8.250 nan 0.000 0.444 15 V N 3.123 123.022 119.914 -0.024 0.000 2.841 15 V HA 0.599 4.719 4.120 0.000 0.000 0.310 15 V C 0.265 176.333 176.094 -0.044 0.000 1.090 15 V CA 0.422 62.702 62.300 -0.032 0.000 0.930 15 V CB 1.622 33.424 31.823 -0.035 0.000 1.014 15 V HN 0.974 nan 8.190 nan 0.000 0.425 16 G N 4.009 112.778 108.800 -0.052 0.000 2.341 16 G HA2 0.006 3.966 3.960 0.000 0.000 0.292 16 G HA3 0.006 3.966 3.960 0.000 0.000 0.292 16 G C 1.436 176.308 174.900 -0.046 0.000 1.021 16 G CA 1.081 46.142 45.100 -0.064 0.000 0.905 16 G HN 2.669 nan 8.290 nan 0.000 0.508 17 G N -2.050 106.731 108.800 -0.032 0.000 2.175 17 G HA2 -0.293 3.667 3.960 0.000 0.000 0.265 17 G HA3 -0.293 3.667 3.960 0.000 0.000 0.265 17 G C 0.264 175.150 174.900 -0.023 0.000 0.979 17 G CA 1.348 46.434 45.100 -0.024 0.000 0.663 17 G HN 1.102 nan 8.290 nan 0.000 0.533 18 Q N -0.913 118.870 119.800 -0.028 0.000 2.345 18 Q HA 0.690 5.030 4.340 0.000 0.000 0.268 18 Q C -0.166 175.821 176.000 -0.023 0.000 1.054 18 Q CA -0.897 54.890 55.803 -0.026 0.000 0.835 18 Q CB 1.867 30.584 28.738 -0.033 0.000 1.339 18 Q HN 0.349 nan 8.270 nan 0.000 0.447 19 I N 2.392 122.951 120.570 -0.018 0.000 2.312 19 I HA 0.341 4.511 4.170 0.000 0.000 0.290 19 I C -0.248 175.860 176.117 -0.016 0.000 1.008 19 I CA -0.215 61.076 61.300 -0.015 0.000 1.226 19 I CB 0.798 38.791 38.000 -0.011 0.000 1.371 19 I HN 0.321 nan 8.210 nan 0.000 0.468 20 K N 4.749 125.139 120.400 -0.016 0.000 2.395 20 K HA 0.499 4.819 4.320 0.000 0.000 0.245 20 K C -0.888 175.705 176.600 -0.012 0.000 1.017 20 K CA -0.917 55.361 56.287 -0.016 0.000 0.852 20 K CB 2.493 34.981 32.500 -0.021 0.000 1.311 20 K HN 0.452 nan 8.250 nan 0.000 0.452 21 E N 0.562 120.755 120.200 -0.011 0.000 2.191 21 E HA 0.568 4.918 4.350 0.000 0.000 0.278 21 E C -1.589 175.006 176.600 -0.009 0.000 0.972 21 E CA -0.573 55.823 56.400 -0.008 0.000 0.804 21 E CB 1.514 31.210 29.700 -0.006 0.000 1.110 21 E HN 0.625 nan 8.360 nan 0.000 0.394 22 A N 3.570 126.386 122.820 -0.007 0.000 2.594 22 A HA 0.568 4.888 4.320 0.000 0.000 0.291 22 A C -1.950 175.631 177.584 -0.005 0.000 1.105 22 A CA -0.748 51.284 52.037 -0.008 0.000 0.694 22 A CB 1.370 20.364 19.000 -0.009 0.000 1.291 22 A HN 0.515 nan 8.150 nan 0.000 0.410 23 L N 0.874 122.093 121.223 -0.007 0.000 2.296 23 L HA 0.578 4.918 4.340 0.000 0.000 0.286 23 L C -0.851 176.014 176.870 -0.007 0.000 1.023 23 L CA -0.358 54.478 54.840 -0.007 0.000 0.812 23 L CB 1.081 43.135 42.059 -0.009 0.000 1.223 23 L HN 0.591 nan 8.230 nan 0.000 0.421 24 L N 4.907 126.126 121.223 -0.006 0.000 2.485 24 L HA 0.248 4.588 4.340 0.000 0.000 0.279 24 L C -0.357 176.506 176.870 -0.010 0.000 1.124 24 L CA 0.071 54.907 54.840 -0.006 0.000 0.888 24 L CB 0.097 42.154 42.059 -0.003 0.000 1.217 24 L HN 0.558 nan 8.230 nan 0.000 0.464 25 D N 2.076 122.469 120.400 -0.011 0.000 2.453 25 D HA 0.115 4.755 4.640 0.000 0.000 0.238 25 D C 1.187 177.478 176.300 -0.015 0.000 1.088 25 D CA -0.353 53.637 54.000 -0.016 0.000 0.854 25 D CB 1.588 42.377 40.800 -0.018 0.000 1.076 25 D HN 0.580 nan 8.370 nan 0.000 0.533 26 T N -0.147 114.397 114.554 -0.016 0.000 3.035 26 T HA 0.015 4.365 4.350 0.000 0.000 0.268 26 T C 1.702 176.393 174.700 -0.016 0.000 1.109 26 T CA 0.702 62.795 62.100 -0.013 0.000 1.119 26 T CB 0.103 68.963 68.868 -0.013 0.000 0.900 26 T HN 0.307 nan 8.240 nan 0.000 0.503 27 G N 0.798 109.585 108.800 -0.022 0.000 2.777 27 G HA2 0.472 4.432 3.960 0.000 0.000 0.211 27 G HA3 0.472 4.432 3.960 0.000 0.000 0.211 27 G C 0.530 175.415 174.900 -0.025 0.000 1.149 27 G CA 0.049 45.133 45.100 -0.025 0.000 0.785 27 G HN 0.807 nan 8.290 nan 0.000 0.536 28 A N 0.639 123.446 122.820 -0.022 0.000 2.276 28 A HA 0.504 4.824 4.320 0.000 0.000 0.300 28 A C 0.720 178.296 177.584 -0.013 0.000 1.235 28 A CA -0.435 51.589 52.037 -0.022 0.000 0.867 28 A CB 0.679 19.666 19.000 -0.021 0.000 1.137 28 A HN 0.066 nan 8.150 nan 0.000 0.527 29 D N 0.993 121.385 120.400 -0.013 0.000 2.183 29 D HA -0.036 4.604 4.640 0.000 0.000 0.203 29 D C 0.059 176.360 176.300 0.002 0.000 0.969 29 D CA 1.430 55.427 54.000 -0.004 0.000 0.842 29 D CB 0.253 41.052 40.800 -0.002 0.000 0.957 29 D HN 0.618 nan 8.370 nan 0.000 0.484 30 D N -0.534 119.866 120.400 -0.001 0.000 2.467 30 D HA 0.303 4.943 4.640 0.000 0.000 0.245 30 D C -0.331 175.972 176.300 0.005 0.000 1.038 30 D CA -0.312 53.693 54.000 0.007 0.000 1.038 30 D CB 1.601 42.409 40.800 0.013 0.000 1.278 30 D HN -0.269 nan 8.370 nan 0.000 0.564 31 T N 0.450 115.012 114.554 0.012 0.000 2.779 31 T HA 0.457 4.807 4.350 0.000 0.000 0.280 31 T C -0.705 174.003 174.700 0.013 0.000 0.987 31 T CA -0.568 61.538 62.100 0.009 0.000 0.966 31 T CB 1.268 70.144 68.868 0.012 0.000 0.933 31 T HN 0.137 nan 8.240 nan 0.000 0.442 32 V N 5.880 125.797 119.914 0.004 0.000 2.623 32 V HA 0.621 4.741 4.120 0.000 0.000 0.304 32 V C -1.577 174.513 176.094 -0.006 0.000 1.054 32 V CA -0.876 61.426 62.300 0.004 0.000 0.882 32 V CB 1.248 33.072 31.823 0.000 0.000 1.002 32 V HN 0.720 nan 8.190 nan 0.000 0.424 33 I N 5.399 125.962 120.570 -0.010 0.000 2.603 33 I HA 0.464 4.634 4.170 0.000 0.000 0.300 33 I C 0.584 176.684 176.117 -0.028 0.000 1.017 33 I CA -0.516 60.770 61.300 -0.023 0.000 1.098 33 I CB 1.985 39.965 38.000 -0.034 0.000 1.279 33 I HN 0.897 nan 8.210 nan 0.000 0.437 34 E N 4.541 124.723 120.200 -0.029 0.000 2.447 34 E HA -0.017 4.333 4.350 0.000 0.000 0.259 34 E C -0.520 176.054 176.600 -0.044 0.000 1.196 34 E CA -0.505 55.876 56.400 -0.032 0.000 0.995 34 E CB 0.452 30.136 29.700 -0.028 0.000 0.974 34 E HN 0.306 nan 8.360 nan 0.000 0.465 35 E N 0.646 120.819 120.200 -0.046 0.000 2.900 35 E HA -0.027 4.323 4.350 0.000 0.000 0.259 35 E C -0.214 176.346 176.600 -0.067 0.000 0.918 35 E CA 0.956 57.321 56.400 -0.059 0.000 0.960 35 E CB 0.013 29.683 29.700 -0.050 0.000 0.908 35 E HN 0.475 nan 8.360 nan 0.000 0.511 36 I N 0.421 120.935 120.570 -0.093 0.000 2.842 36 I HA 0.354 4.524 4.170 0.000 0.000 0.297 36 I C -1.311 174.715 176.117 -0.152 0.000 1.380 36 I CA -0.699 60.536 61.300 -0.107 0.000 1.018 36 I CB 1.750 39.685 38.000 -0.109 0.000 1.311 36 I HN 0.443 nan 8.210 nan 0.000 0.439 37 A N 7.868 130.612 122.820 -0.127 0.000 2.404 37 A HA 0.677 4.997 4.320 0.000 0.000 0.273 37 A C -1.084 176.381 177.584 -0.199 0.000 1.144 37 A CA -0.032 51.925 52.037 -0.133 0.000 0.806 37 A CB 0.065 19.023 19.000 -0.069 0.000 1.080 37 A HN 0.618 nan 8.150 nan 0.000 0.509 38 L N 4.329 125.359 121.223 -0.322 0.000 2.388 38 L HA 0.535 4.875 4.340 0.000 0.000 0.264 38 L C -2.055 174.713 176.870 -0.170 0.000 0.998 38 L CA -1.940 52.662 54.840 -0.396 0.000 0.817 38 L CB 2.549 44.078 42.059 -0.883 0.000 1.338 38 L HN 0.590 nan 8.230 nan 0.000 0.414 39 P HA 0.461 nan 4.420 nan 0.000 0.277 39 P C -0.086 177.338 177.300 0.208 0.000 1.240 39 P CA 0.202 63.353 63.100 0.086 0.000 0.798 39 P CB 1.608 33.335 31.700 0.046 0.000 0.979 40 G N 1.308 110.235 108.800 0.211 0.000 2.655 40 G HA2 -0.100 3.860 3.960 0.000 0.000 0.680 40 G HA3 -0.100 3.860 3.960 0.000 0.000 0.680 40 G C -0.915 174.142 174.900 0.262 0.000 1.302 40 G CA -0.921 44.308 45.100 0.214 0.000 0.872 40 G HN 0.713 nan 8.290 nan 0.000 0.540 41 R N -0.387 120.190 120.500 0.128 0.000 2.573 41 R HA 0.668 5.008 4.340 0.000 0.000 0.272 41 R C 0.168 176.419 176.300 -0.081 0.000 1.009 41 R CA -0.260 55.842 56.100 0.003 0.000 1.059 41 R CB 1.344 31.581 30.300 -0.105 0.000 1.112 41 R HN 0.774 nan 8.270 nan 0.000 0.517 42 W N 0.599 121.705 121.300 -0.323 0.000 2.975 42 W HA 0.527 5.187 4.660 0.000 0.000 0.342 42 W C -1.220 175.140 176.519 -0.264 0.000 1.168 42 W CA -1.149 55.892 57.345 -0.508 0.000 1.141 42 W CB 0.732 29.586 29.460 -1.010 0.000 1.445 42 W HN 0.493 nan 8.180 nan 0.000 0.560 43 K N 1.567 121.982 120.400 0.026 0.000 2.316 43 K HA 0.588 4.908 4.320 0.000 0.000 0.251 43 K C -2.760 174.002 176.600 0.270 0.000 0.934 43 K CA -1.861 54.417 56.287 -0.015 0.000 0.802 43 K CB 2.524 34.999 32.500 -0.041 0.000 1.171 43 K HN 0.025 nan 8.250 nan 0.000 0.426 44 P HA 0.121 nan 4.420 nan 0.000 0.275 44 P C -1.339 176.052 177.300 0.151 0.000 1.227 44 P CA -0.241 63.037 63.100 0.296 0.000 0.781 44 P CB 1.039 32.899 31.700 0.265 0.000 0.906 45 K N 2.401 122.878 120.400 0.128 0.000 2.527 45 K HA 0.494 4.814 4.320 0.000 0.000 0.260 45 K C -1.040 175.622 176.600 0.104 0.000 0.937 45 K CA -0.763 55.584 56.287 0.100 0.000 0.826 45 K CB 1.550 34.104 32.500 0.089 0.000 1.359 45 K HN 0.318 nan 8.250 nan 0.000 0.434 46 M N 5.538 125.212 119.600 0.123 0.000 2.149 46 M HA 0.402 4.882 4.480 0.000 0.000 0.342 46 M C -0.318 176.128 176.300 0.242 0.000 1.068 46 M CA -0.685 54.727 55.300 0.187 0.000 0.991 46 M CB 0.694 33.405 32.600 0.184 0.000 1.596 46 M HN 0.556 nan 8.290 nan 0.000 0.439 47 I N -0.024 120.656 120.570 0.185 0.000 2.569 47 I HA 0.993 5.163 4.170 0.000 0.000 0.296 47 I C 0.017 176.012 176.117 -0.203 0.000 1.028 47 I CA -0.744 60.584 61.300 0.046 0.000 1.082 47 I CB 2.162 40.159 38.000 -0.005 0.000 1.264 47 I HN 0.620 nan 8.210 nan 0.000 0.429 48 G N 2.362 110.765 108.800 -0.661 0.000 2.537 48 G HA2 0.861 4.821 3.960 0.000 0.000 0.308 48 G HA3 0.861 4.821 3.960 0.000 0.000 0.308 48 G C -0.697 173.815 174.900 -0.647 0.000 1.237 48 G CA -0.576 43.716 45.100 -1.348 0.000 0.968 48 G HN 1.143 nan 8.290 nan 0.000 0.481 49 G N -1.025 107.474 108.800 -0.502 0.000 2.500 49 G HA2 0.393 4.353 3.960 0.000 0.000 0.299 49 G HA3 0.393 4.353 3.960 0.000 0.000 0.299 49 G C -1.089 173.710 174.900 -0.168 0.000 1.242 49 G CA -0.816 44.132 45.100 -0.254 0.000 0.859 49 G HN 0.569 nan 8.290 nan 0.000 0.481 50 I N 2.037 122.547 120.570 -0.101 0.000 2.668 50 I HA 0.334 4.504 4.170 0.000 0.000 0.285 50 I C 1.681 177.768 176.117 -0.050 0.000 1.168 50 I CA 2.210 63.474 61.300 -0.060 0.000 1.424 50 I CB 0.015 37.989 38.000 -0.044 0.000 1.377 50 I HN 1.630 nan 8.210 nan 0.000 0.560 51 G N 4.206 112.991 108.800 -0.025 0.000 2.232 51 G HA2 -0.026 3.934 3.960 0.000 0.000 0.226 51 G HA3 -0.026 3.934 3.960 0.000 0.000 0.226 51 G C 0.534 175.444 174.900 0.017 0.000 0.996 51 G CA 0.001 45.097 45.100 -0.006 0.000 0.626 51 G HN 1.566 nan 8.290 nan 0.000 0.509 52 G N -1.304 107.498 108.800 0.005 0.000 2.331 52 G HA2 0.431 4.391 3.960 0.000 0.000 0.479 52 G HA3 0.431 4.391 3.960 0.000 0.000 0.479 52 G C -0.703 174.213 174.900 0.027 0.000 1.262 52 G CA -0.167 44.994 45.100 0.102 0.000 1.029 52 G HN 1.056 nan 8.290 nan 0.000 0.487 53 F N 0.695 120.647 119.950 0.003 0.000 2.432 53 F HA 0.820 5.347 4.527 -0.000 0.000 0.329 53 F C 1.130 176.933 175.800 0.004 0.000 1.076 53 F CA -0.400 57.603 58.000 0.005 0.000 1.018 53 F CB 1.698 40.702 39.000 0.007 0.000 1.201 53 F HN 0.645 nan 8.300 nan 0.000 0.489 54 I N -0.952 119.716 120.570 0.163 0.000 3.002 54 I HA 0.596 4.766 4.170 0.000 0.000 0.310 54 I C -1.192 174.988 176.117 0.104 0.000 1.087 54 I CA -1.173 60.187 61.300 0.100 0.000 1.017 54 I CB 2.297 40.321 38.000 0.041 0.000 1.226 54 I HN 0.436 nan 8.210 nan 0.000 0.443 55 K N 3.082 123.524 120.400 0.070 0.000 2.156 55 K HA 0.720 5.040 4.320 0.000 0.000 0.271 55 K C -0.982 175.637 176.600 0.032 0.000 0.995 55 K CA -0.618 55.706 56.287 0.062 0.000 0.890 55 K CB 1.758 34.289 32.500 0.052 0.000 1.073 55 K HN 0.679 nan 8.250 nan 0.000 0.454 56 V N 0.407 120.343 119.914 0.036 0.000 3.159 56 V HA 0.616 4.736 4.120 0.000 0.000 0.308 56 V C -1.171 174.922 176.094 -0.001 0.000 1.190 56 V CA -1.273 61.031 62.300 0.007 0.000 1.037 56 V CB 1.836 33.677 31.823 0.029 0.000 1.060 56 V HN 0.771 nan 8.190 nan 0.000 0.437 57 R N 1.645 122.107 120.500 -0.064 0.000 2.294 57 R HA 0.482 4.822 4.340 0.000 0.000 0.319 57 R C -0.656 175.672 176.300 0.046 0.000 0.984 57 R CA -0.456 55.577 56.100 -0.112 0.000 0.861 57 R CB 1.790 31.772 30.300 -0.530 0.000 1.104 57 R HN 0.894 nan 8.270 nan 0.000 0.451 58 Q N 3.555 123.401 119.800 0.077 0.000 2.360 58 Q HA 0.187 4.527 4.340 0.000 0.000 0.254 58 Q C -1.408 174.599 176.000 0.012 0.000 0.975 58 Q CA -0.379 55.476 55.803 0.086 0.000 0.912 58 Q CB 0.608 29.395 28.738 0.082 0.000 1.212 58 Q HN 0.491 nan 8.270 nan 0.000 0.452 59 Y N 2.185 122.554 120.300 0.115 0.000 2.360 59 Y HA 0.334 4.884 4.550 -0.000 0.000 0.337 59 Y C 0.028 175.971 175.900 0.071 0.000 1.039 59 Y CA -0.662 57.505 58.100 0.111 0.000 1.109 59 Y CB 1.443 39.953 38.460 0.084 0.000 1.201 59 Y HN 0.570 nan 8.280 nan 0.000 0.458 60 D N 1.898 122.417 120.400 0.198 0.000 2.326 60 D HA 0.188 4.828 4.640 0.000 0.000 0.248 60 D C -0.363 176.006 176.300 0.114 0.000 1.001 60 D CA -0.286 53.788 54.000 0.123 0.000 0.961 60 D CB 1.306 42.153 40.800 0.078 0.000 1.183 60 D HN 0.496 nan 8.370 nan 0.000 0.502 61 Q N -0.153 119.693 119.800 0.077 0.000 2.487 61 Q HA -0.156 4.184 4.340 0.000 0.000 0.279 61 Q C -0.493 175.541 176.000 0.057 0.000 1.228 61 Q CA 0.644 56.482 55.803 0.059 0.000 0.873 61 Q CB -1.376 27.396 28.738 0.056 0.000 1.260 61 Q HN 0.424 nan 8.270 nan 0.000 0.471 62 I N 1.053 121.656 120.570 0.056 0.000 2.385 62 I HA 0.391 4.561 4.170 0.000 0.000 0.294 62 I C 1.126 177.254 176.117 0.020 0.000 0.988 62 I CA -0.774 60.546 61.300 0.035 0.000 1.265 62 I CB 1.098 39.116 38.000 0.031 0.000 1.388 62 I HN 0.075 nan 8.210 nan 0.000 0.480 63 I N 6.716 127.291 120.570 0.008 0.000 2.392 63 I HA 0.459 4.629 4.170 0.000 0.000 0.295 63 I C 0.116 176.231 176.117 -0.003 0.000 0.985 63 I CA -0.622 60.681 61.300 0.005 0.000 1.221 63 I CB 1.611 39.614 38.000 0.004 0.000 1.366 63 I HN 0.499 nan 8.210 nan 0.000 0.467 64 I N 2.142 122.712 120.570 -0.001 0.000 2.934 64 I HA 0.671 4.841 4.170 0.000 0.000 0.306 64 I C -1.128 174.988 176.117 -0.003 0.000 1.110 64 I CA -0.625 60.672 61.300 -0.005 0.000 1.019 64 I CB 2.477 40.475 38.000 -0.004 0.000 1.227 64 I HN 0.585 nan 8.210 nan 0.000 0.434 65 E N 4.680 124.878 120.200 -0.004 0.000 2.256 65 E HA 0.673 5.023 4.350 0.000 0.000 0.268 65 E C -1.798 174.801 176.600 -0.002 0.000 0.877 65 E CA -0.758 55.641 56.400 -0.002 0.000 0.757 65 E CB 2.529 32.228 29.700 -0.003 0.000 1.183 65 E HN 0.705 nan 8.360 nan 0.000 0.418 66 I N 3.780 124.350 120.570 -0.000 0.000 2.529 66 I HA 0.202 4.372 4.170 0.000 0.000 0.284 66 I C -0.542 175.576 176.117 0.002 0.000 1.088 66 I CA -0.921 60.379 61.300 0.000 0.000 1.062 66 I CB 1.619 39.619 38.000 0.001 0.000 1.218 66 I HN 0.731 nan 8.210 nan 0.000 0.442 67 C N 4.656 123.957 119.300 0.002 0.000 4.300 67 C HA -0.123 4.337 4.460 0.000 0.000 0.304 67 C C 1.650 176.642 174.990 0.003 0.000 1.367 67 C CA 0.526 59.546 59.018 0.003 0.000 2.032 67 C CB -2.511 25.232 27.740 0.005 0.000 1.285 67 C HN 1.380 nan 8.230 nan 0.000 0.737 68 G N -0.452 108.350 108.800 0.002 0.000 2.245 68 G HA2 -0.284 3.676 3.960 0.000 0.000 0.264 68 G HA3 -0.284 3.676 3.960 0.000 0.000 0.264 68 G C 0.067 174.968 174.900 0.002 0.000 0.985 68 G CA 0.963 46.064 45.100 0.002 0.000 0.625 68 G HN 0.728 nan 8.290 nan 0.000 0.536 69 K N 0.652 121.053 120.400 0.002 0.000 2.130 69 K HA 0.582 4.902 4.320 0.000 0.000 0.268 69 K C 0.092 176.694 176.600 0.002 0.000 0.983 69 K CA -0.450 55.839 56.287 0.003 0.000 0.893 69 K CB 1.254 33.756 32.500 0.003 0.000 1.066 69 K HN 0.169 nan 8.250 nan 0.000 0.450 70 K N 0.806 121.208 120.400 0.003 0.000 2.281 70 K HA 0.723 5.043 4.320 0.000 0.000 0.242 70 K C -1.112 175.491 176.600 0.005 0.000 0.971 70 K CA -0.898 55.391 56.287 0.003 0.000 0.834 70 K CB 2.103 34.605 32.500 0.003 0.000 1.181 70 K HN 0.647 nan 8.250 nan 0.000 0.435 71 A N 1.804 124.627 122.820 0.005 0.000 2.594 71 A HA 0.701 5.021 4.320 0.000 0.000 0.295 71 A C -1.739 175.851 177.584 0.010 0.000 1.071 71 A CA -0.700 51.341 52.037 0.007 0.000 0.685 71 A CB 1.224 20.229 19.000 0.007 0.000 1.285 71 A HN 0.756 nan 8.150 nan 0.000 0.405 72 I N 0.568 121.145 120.570 0.013 0.000 2.647 72 I HA 0.804 4.974 4.170 0.000 0.000 0.295 72 I C 0.180 176.309 176.117 0.021 0.000 1.078 72 I CA 0.333 61.643 61.300 0.017 0.000 1.048 72 I CB 2.198 40.208 38.000 0.017 0.000 1.239 72 I HN 1.330 nan 8.210 nan 0.000 0.421 73 G N 3.598 112.415 108.800 0.029 0.000 2.356 73 G HA2 0.186 4.146 3.960 0.000 0.000 0.281 73 G HA3 0.186 4.146 3.960 0.000 0.000 0.281 73 G C -1.341 173.588 174.900 0.048 0.000 1.246 73 G CA -0.527 44.593 45.100 0.034 0.000 0.889 73 G HN 0.481 nan 8.290 nan 0.000 0.486 74 T N 0.327 114.912 114.554 0.052 0.000 2.856 74 T HA 0.570 4.920 4.350 0.000 0.000 0.292 74 T C -0.347 174.396 174.700 0.071 0.000 0.980 74 T CA -0.064 62.079 62.100 0.072 0.000 1.091 74 T CB 1.445 70.352 68.868 0.066 0.000 0.936 74 T HN 0.628 nan 8.240 nan 0.000 0.503 75 V N 4.810 124.785 119.914 0.102 0.000 2.588 75 V HA 0.446 4.566 4.120 0.000 0.000 0.304 75 V C -0.369 175.806 176.094 0.136 0.000 1.042 75 V CA -0.896 61.455 62.300 0.086 0.000 0.877 75 V CB 1.713 33.565 31.823 0.048 0.000 0.996 75 V HN 0.709 nan 8.190 nan 0.000 0.425 76 L N 4.969 126.248 121.223 0.093 0.000 2.295 76 L HA 0.679 5.019 4.340 0.000 0.000 0.285 76 L C -0.593 176.321 176.870 0.072 0.000 1.035 76 L CA -0.786 54.114 54.840 0.101 0.000 0.806 76 L CB 1.769 43.865 42.059 0.062 0.000 1.214 76 L HN 0.324 nan 8.230 nan 0.000 0.426 77 V N 2.115 122.082 119.914 0.088 0.000 2.417 77 V HA 0.928 5.048 4.120 0.000 0.000 0.291 77 V C 0.389 176.475 176.094 -0.013 0.000 1.024 77 V CA -0.203 62.111 62.300 0.024 0.000 0.861 77 V CB 1.310 33.149 31.823 0.026 0.000 0.985 77 V HN 1.004 nan 8.190 nan 0.000 0.436 78 G N 5.058 113.844 108.800 -0.025 0.000 2.430 78 G HA2 0.464 4.424 3.960 0.000 0.000 0.300 78 G HA3 0.464 4.424 3.960 0.000 0.000 0.300 78 G C -3.211 171.675 174.900 -0.024 0.000 1.330 78 G CA -0.632 44.450 45.100 -0.030 0.000 0.813 78 G HN 0.414 nan 8.290 nan 0.000 0.487 79 P HA 0.213 nan 4.420 nan 0.000 0.249 79 P C -0.187 177.106 177.300 -0.012 0.000 1.737 79 P CA 0.450 63.541 63.100 -0.015 0.000 1.128 79 P CB 0.209 31.903 31.700 -0.009 0.000 1.942 80 T N 3.013 117.558 114.554 -0.015 0.000 2.824 80 T HA 0.394 4.744 4.350 0.000 0.000 0.280 80 T C -1.048 173.643 174.700 -0.015 0.000 0.995 80 T CA -2.138 59.953 62.100 -0.016 0.000 1.009 80 T CB 1.087 69.944 68.868 -0.017 0.000 0.955 80 T HN 0.114 nan 8.240 nan 0.000 0.452 81 P HA 0.115 nan 4.420 nan 0.000 0.223 81 P C -0.132 177.160 177.300 -0.013 0.000 1.151 81 P CA 0.366 63.458 63.100 -0.013 0.000 0.787 81 P CB 0.316 32.009 31.700 -0.012 0.000 0.788 82 V N 0.362 120.267 119.914 -0.015 0.000 3.012 82 V HA 0.244 4.364 4.120 0.000 0.000 0.307 82 V C -0.484 175.601 176.094 -0.015 0.000 1.166 82 V CA -1.008 61.284 62.300 -0.014 0.000 0.974 82 V CB 2.210 34.026 31.823 -0.013 0.000 1.040 82 V HN -0.082 nan 8.190 nan 0.000 0.428 83 N N 3.529 122.221 118.700 -0.014 0.000 2.497 83 N HA 0.417 5.157 4.740 0.000 0.000 0.271 83 N C -0.927 174.575 175.510 -0.013 0.000 1.142 83 N CA -0.242 52.800 53.050 -0.015 0.000 0.965 83 N CB 1.245 39.723 38.487 -0.016 0.000 1.077 83 N HN 0.406 nan 8.380 nan 0.000 0.462 84 I N 3.537 124.099 120.570 -0.013 0.000 2.389 84 I HA 0.316 4.486 4.170 0.000 0.000 0.288 84 I C -0.017 176.095 176.117 -0.008 0.000 0.999 84 I CA -0.600 60.692 61.300 -0.012 0.000 1.129 84 I CB 1.434 39.425 38.000 -0.015 0.000 1.288 84 I HN 0.219 nan 8.210 nan 0.000 0.444 85 I N 5.865 126.431 120.570 -0.007 0.000 2.291 85 I HA 0.315 4.485 4.170 0.000 0.000 0.290 85 I C 0.998 177.112 176.117 -0.004 0.000 1.050 85 I CA -0.013 61.284 61.300 -0.004 0.000 1.245 85 I CB 0.574 38.572 38.000 -0.003 0.000 1.405 85 I HN 0.571 nan 8.210 nan 0.000 0.478 86 G N 5.780 114.579 108.800 -0.001 0.000 2.563 86 G HA2 0.289 4.249 3.960 0.000 0.000 0.283 86 G HA3 0.289 4.249 3.960 0.000 0.000 0.283 86 G C 0.912 175.813 174.900 0.001 0.000 1.309 86 G CA -0.488 44.610 45.100 -0.002 0.000 1.022 86 G HN 0.570 nan 8.290 nan 0.000 0.501 87 R N 0.144 120.645 120.500 0.001 0.000 2.189 87 R HA -0.108 4.232 4.340 0.000 0.000 0.223 87 R C 2.315 178.619 176.300 0.007 0.000 1.092 87 R CA 1.225 57.327 56.100 0.003 0.000 0.989 87 R CB -0.120 30.182 30.300 0.003 0.000 0.876 87 R HN 0.704 nan 8.270 nan 0.000 0.457 88 N N 0.476 119.181 118.700 0.009 0.000 2.289 88 N HA -0.174 4.566 4.740 0.000 0.000 0.184 88 N C 1.411 176.928 175.510 0.012 0.000 1.016 88 N CA 1.325 54.382 53.050 0.012 0.000 0.872 88 N CB 0.019 38.516 38.487 0.017 0.000 0.973 88 N HN 0.174 nan 8.380 nan 0.000 0.433 89 M N 0.502 120.108 119.600 0.010 0.000 2.557 89 M HA 0.220 4.700 4.480 0.000 0.000 0.262 89 M C 2.380 178.684 176.300 0.007 0.000 1.168 89 M CA 0.240 55.546 55.300 0.009 0.000 1.194 89 M CB -0.811 31.794 32.600 0.008 0.000 1.311 89 M HN 0.030 nan 8.290 nan 0.000 0.489 90 L N 0.557 121.783 121.223 0.005 0.000 2.051 90 L HA -0.263 4.077 4.340 0.000 0.000 0.214 90 L C 2.612 179.485 176.870 0.006 0.000 1.076 90 L CA 2.035 56.878 54.840 0.005 0.000 0.758 90 L CB -1.588 40.473 42.059 0.003 0.000 0.890 90 L HN 0.439 nan 8.230 nan 0.000 0.433 91 T N -3.338 111.220 114.554 0.006 0.000 2.708 91 T HA -0.220 4.130 4.350 0.000 0.000 0.266 91 T C 1.832 176.536 174.700 0.006 0.000 1.037 91 T CA 0.907 63.011 62.100 0.007 0.000 1.146 91 T CB -0.337 68.535 68.868 0.007 0.000 0.865 91 T HN 0.249 nan 8.240 nan 0.000 0.435 92 Q N 1.299 121.104 119.800 0.007 0.000 2.234 92 Q HA 0.107 4.447 4.340 0.000 0.000 0.206 92 Q C 2.317 178.320 176.000 0.006 0.000 0.980 92 Q CA 0.922 56.729 55.803 0.007 0.000 0.869 92 Q CB -0.591 28.152 28.738 0.008 0.000 0.912 92 Q HN 0.590 nan 8.270 nan 0.000 0.436 93 L N -0.777 120.449 121.223 0.005 0.000 2.591 93 L HA 0.161 4.501 4.340 0.000 0.000 0.228 93 L C 1.053 177.926 176.870 0.004 0.000 1.133 93 L CA 0.357 55.200 54.840 0.005 0.000 0.880 93 L CB -0.267 41.795 42.059 0.004 0.000 1.033 93 L HN 0.280 nan 8.230 nan 0.000 0.450 94 G N 0.143 108.946 108.800 0.005 0.000 2.176 94 G HA2 -0.326 3.634 3.960 0.000 0.000 0.252 94 G HA3 -0.326 3.634 3.960 0.000 0.000 0.252 94 G C 0.224 175.127 174.900 0.005 0.000 1.024 94 G CA 0.188 45.291 45.100 0.004 0.000 0.755 94 G HN 0.393 nan 8.290 nan 0.000 0.507 95 C N 2.157 121.461 119.300 0.006 0.000 2.499 95 C HA 0.790 5.250 4.460 0.000 0.000 0.386 95 C C 1.243 176.238 174.990 0.009 0.000 1.293 95 C CA 0.698 59.719 59.018 0.007 0.000 1.884 95 C CB -0.580 27.163 27.740 0.006 0.000 2.509 95 C HN 0.997 nan 8.230 nan 0.000 0.566 96 T N 4.259 118.819 114.554 0.011 0.000 2.888 96 T HA 0.672 5.022 4.350 0.000 0.000 0.288 96 T C -0.940 173.775 174.700 0.025 0.000 1.063 96 T CA -0.896 61.213 62.100 0.016 0.000 1.010 96 T CB 1.382 70.255 68.868 0.009 0.000 1.214 96 T HN 0.533 nan 8.240 nan 0.000 0.533 97 L N 1.695 122.945 121.223 0.044 0.000 2.313 97 L HA 0.669 5.009 4.340 0.000 0.000 0.283 97 L C -1.180 175.759 176.870 0.114 0.000 1.013 97 L CA -0.419 54.467 54.840 0.076 0.000 0.816 97 L CB 1.054 43.166 42.059 0.087 0.000 1.236 97 L HN 0.825 nan 8.230 nan 0.000 0.419 98 N N 4.317 123.090 118.700 0.122 0.000 2.240 98 N HA 0.840 5.580 4.740 0.000 0.000 0.302 98 N C -1.290 174.351 175.510 0.218 0.000 1.106 98 N CA -0.356 52.746 53.050 0.086 0.000 0.778 98 N CB 1.903 40.395 38.487 0.009 0.000 1.431 98 N HN 0.439 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.936 119.950 -0.024 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.984 58.000 -0.026 0.000 1.383 99 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574