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 3i1s_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 V N 2.873 122.808 119.914 0.036 0.000 2.872 2 V HA 0.764 4.884 4.120 0.000 0.000 0.307 2 V C -0.255 175.843 176.094 0.007 0.000 1.072 2 V CA 1.521 63.836 62.300 0.026 0.000 1.148 2 V CB 1.242 33.124 31.823 0.098 0.000 0.954 2 V HN 0.989 nan 8.190 nan 0.000 0.490 3 T N 5.411 119.943 114.554 -0.036 0.000 2.977 3 T HA 0.463 4.814 4.350 0.000 0.000 0.345 3 T C -1.523 173.135 174.700 -0.070 0.000 1.562 3 T CA -0.501 61.579 62.100 -0.033 0.000 1.090 3 T CB 0.922 69.779 68.868 -0.018 0.000 1.383 3 T HN 0.617 nan 8.240 nan 0.000 0.484 4 I N 5.257 125.791 120.570 -0.058 0.000 2.321 4 I HA 0.631 4.801 4.170 0.000 0.000 0.291 4 I C 0.579 176.665 176.117 -0.051 0.000 0.998 4 I CA -0.115 61.142 61.300 -0.072 0.000 1.227 4 I CB 0.995 38.958 38.000 -0.062 0.000 1.368 4 I HN 0.662 nan 8.210 nan 0.000 0.466 5 R N 5.848 126.321 120.500 -0.044 0.000 3.015 5 R HA 0.896 5.236 4.340 0.000 0.000 0.258 5 R C -1.814 174.478 176.300 -0.015 0.000 1.172 5 R CA -1.003 55.077 56.100 -0.033 0.000 1.003 5 R CB 1.143 31.434 30.300 -0.016 0.000 1.326 5 R HN 0.279 nan 8.270 nan 0.000 0.449 6 L N -1.811 119.417 121.223 0.009 0.000 2.386 6 L HA 0.898 5.238 4.340 0.000 0.000 0.271 6 L C -0.769 176.191 176.870 0.150 0.000 0.993 6 L CA -0.985 53.897 54.840 0.070 0.000 0.819 6 L CB 2.256 44.345 42.059 0.050 0.000 1.294 6 L HN 0.817 nan 8.230 nan 0.000 0.414 7 A N 2.287 125.215 122.820 0.180 0.000 2.288 7 A HA 0.622 4.942 4.320 0.000 0.000 0.320 7 A C -0.097 177.628 177.584 0.235 0.000 1.217 7 A CA -0.705 51.444 52.037 0.186 0.000 0.840 7 A CB 0.798 19.886 19.000 0.147 0.000 1.179 7 A HN 0.792 nan 8.150 nan 0.000 0.504 8 R N 2.131 122.718 120.500 0.144 0.000 2.402 8 R HA 0.184 4.524 4.340 0.000 0.000 0.331 8 R C -0.360 175.890 176.300 -0.084 0.000 1.040 8 R CA 0.435 56.525 56.100 -0.017 0.000 0.980 8 R CB -0.116 30.169 30.300 -0.025 0.000 0.967 8 R HN 1.001 nan 8.270 nan 0.000 0.440 9 H N 1.815 120.847 119.070 -0.064 0.000 4.634 9 H HA 0.330 4.886 4.556 0.000 0.000 0.143 9 H C 1.435 176.740 175.328 -0.038 0.000 1.374 9 H CA 0.972 57.016 56.048 -0.006 0.000 1.270 9 H CB -0.269 29.546 29.762 0.088 0.000 1.619 9 H HN 0.787 nan 8.280 nan 0.000 0.354 10 G N 0.530 109.450 108.800 0.199 0.000 2.665 10 G HA2 -0.036 3.924 3.960 0.000 0.000 0.326 10 G HA3 -0.036 3.924 3.960 0.000 0.000 0.326 10 G C 0.132 175.028 174.900 -0.007 0.000 1.231 10 G CA 1.261 46.399 45.100 0.062 0.000 0.992 10 G HN 1.227 nan 8.290 nan 0.000 0.549 11 A N -1.523 121.279 122.820 -0.030 0.000 2.540 11 A HA 0.715 5.035 4.320 0.000 0.000 0.291 11 A C -0.142 177.421 177.584 -0.035 0.000 1.083 11 A CA 0.799 52.816 52.037 -0.034 0.000 0.650 11 A CB 0.616 19.596 19.000 -0.034 0.000 1.292 11 A HN 1.396 nan 8.150 nan 0.000 0.435 12 K N 0.956 121.339 120.400 -0.028 0.000 2.419 12 K HA 0.155 4.475 4.320 0.000 0.000 0.282 12 K C -0.219 176.371 176.600 -0.017 0.000 1.056 12 K CA 0.535 56.809 56.287 -0.022 0.000 1.035 12 K CB -0.020 32.469 32.500 -0.018 0.000 0.921 12 K HN 0.521 nan 8.250 nan 0.000 0.472 13 K N 2.355 122.747 120.400 -0.014 0.000 3.341 13 K HA -0.209 4.111 4.320 0.000 0.000 0.305 13 K C -0.633 175.961 176.600 -0.009 0.000 1.270 13 K CA 1.114 57.397 56.287 -0.006 0.000 0.897 13 K CB -1.146 31.352 32.500 -0.002 0.000 1.264 13 K HN 0.790 nan 8.250 nan 0.000 0.468 14 R N 0.070 120.558 120.500 -0.020 0.000 2.754 14 R HA 0.148 4.489 4.340 0.000 0.000 0.255 14 R C -2.501 173.779 176.300 -0.034 0.000 1.723 14 R CA -1.107 54.982 56.100 -0.020 0.000 1.596 14 R CB 1.987 32.276 30.300 -0.017 0.000 1.424 14 R HN -0.029 nan 8.270 nan 0.000 0.662 15 P HA 0.160 nan 4.420 nan 0.000 0.274 15 P C -0.831 176.384 177.300 -0.141 0.000 1.246 15 P CA -0.167 62.818 63.100 -0.192 0.000 0.795 15 P CB 0.865 32.358 31.700 -0.345 0.000 1.006 16 F N 1.024 120.721 119.950 -0.422 0.000 2.991 16 F HA 0.347 4.874 4.527 0.000 0.000 0.355 16 F C -1.340 174.339 175.800 -0.202 0.000 1.262 16 F CA -0.692 57.159 58.000 -0.247 0.000 1.127 16 F CB 0.526 39.463 39.000 -0.105 0.000 1.447 16 F HN 0.140 nan 8.300 nan 0.000 0.584 17 Y N 3.091 123.231 120.300 -0.267 0.000 2.344 17 Y HA 0.644 5.194 4.550 0.000 0.000 0.330 17 Y C 0.119 175.908 175.900 -0.184 0.000 1.330 17 Y CA -0.481 57.570 58.100 -0.082 0.000 1.479 17 Y CB 0.756 39.242 38.460 0.043 0.000 1.428 17 Y HN 0.469 nan 8.280 nan 0.000 0.544 18 Q N 0.796 120.685 119.800 0.149 0.000 3.088 18 Q HA 0.217 4.557 4.340 0.000 0.000 0.205 18 Q C -1.558 174.470 176.000 0.047 0.000 0.782 18 Q CA -0.407 55.436 55.803 0.066 0.000 0.897 18 Q CB 2.104 30.860 28.738 0.030 0.000 1.495 18 Q HN 0.615 nan 8.270 nan 0.000 0.459 19 V N 2.604 122.539 119.914 0.036 0.000 2.681 19 V HA 0.246 4.366 4.120 0.000 0.000 0.306 19 V C -0.583 175.498 176.094 -0.021 0.000 1.077 19 V CA 0.963 63.261 62.300 -0.003 0.000 1.224 19 V CB 1.064 32.871 31.823 -0.028 0.000 0.879 19 V HN 0.479 nan 8.190 nan 0.000 0.494 20 V N 6.623 126.515 119.914 -0.037 0.000 3.000 20 V HA 0.482 4.602 4.120 0.000 0.000 0.300 20 V C -0.503 175.540 176.094 -0.085 0.000 1.251 20 V CA -0.458 61.813 62.300 -0.048 0.000 0.972 20 V CB 2.459 34.257 31.823 -0.043 0.000 1.065 20 V HN 0.954 nan 8.190 nan 0.000 0.431 21 V N 5.297 125.093 119.914 -0.198 0.000 2.572 21 V HA 0.836 4.957 4.120 0.000 0.000 0.291 21 V C 0.617 176.573 176.094 -0.230 0.000 1.039 21 V CA 0.818 62.894 62.300 -0.373 0.000 1.055 21 V CB 0.624 31.878 31.823 -0.949 0.000 0.969 21 V HN 1.587 nan 8.190 nan 0.000 0.482 22 A N 3.323 126.040 122.820 -0.171 0.000 2.590 22 A HA 0.438 4.758 4.320 0.000 0.000 0.294 22 A C -0.833 176.722 177.584 -0.049 0.000 1.046 22 A CA -0.703 51.290 52.037 -0.074 0.000 0.684 22 A CB 1.112 20.126 19.000 0.023 0.000 1.279 22 A HN 0.774 nan 8.150 nan 0.000 0.415 23 D N 1.755 122.140 120.400 -0.024 0.000 2.401 23 D HA 0.113 4.753 4.640 0.000 0.000 0.254 23 D C 1.555 177.856 176.300 0.002 0.000 1.192 23 D CA 0.777 54.773 54.000 -0.005 0.000 0.885 23 D CB 1.118 41.920 40.800 0.003 0.000 1.147 23 D HN 0.709 nan 8.370 nan 0.000 0.478 24 S N 4.512 120.213 115.700 0.002 0.000 2.419 24 S HA -0.218 4.253 4.470 0.000 0.000 0.235 24 S C 1.443 176.049 174.600 0.010 0.000 1.019 24 S CA 0.680 58.883 58.200 0.006 0.000 0.982 24 S CB -0.188 63.014 63.200 0.003 0.000 0.789 24 S HN 0.631 nan 8.310 nan 0.000 0.490 25 R N 1.712 122.218 120.500 0.010 0.000 2.343 25 R HA 0.240 4.580 4.340 0.000 0.000 0.202 25 R C 0.363 176.671 176.300 0.012 0.000 1.023 25 R CA 0.240 56.347 56.100 0.010 0.000 1.084 25 R CB -0.596 29.709 30.300 0.009 0.000 0.956 25 R HN 0.625 nan 8.270 nan 0.000 0.478 26 N N 0.075 118.784 118.700 0.016 0.000 2.643 26 N HA 0.437 5.177 4.740 0.000 0.000 0.305 26 N C -0.570 174.956 175.510 0.027 0.000 1.283 26 N CA -0.782 52.281 53.050 0.021 0.000 0.946 26 N CB 0.625 39.128 38.487 0.027 0.000 1.149 26 N HN -0.003 nan 8.380 nan 0.000 0.600 27 A N 0.164 123.004 122.820 0.033 0.000 2.313 27 A HA 0.143 4.463 4.320 0.000 0.000 0.261 27 A C 1.323 178.933 177.584 0.043 0.000 1.090 27 A CA -0.080 51.977 52.037 0.033 0.000 0.807 27 A CB 0.431 19.451 19.000 0.032 0.000 1.055 27 A HN 0.794 nan 8.150 nan 0.000 0.492 28 R N 0.107 120.628 120.500 0.035 0.000 2.088 28 R HA -0.159 4.181 4.340 0.000 0.000 0.232 28 R C 0.057 176.389 176.300 0.055 0.000 1.136 28 R CA 2.272 58.397 56.100 0.041 0.000 0.926 28 R CB -0.254 30.066 30.300 0.032 0.000 0.837 28 R HN 0.826 nan 8.270 nan 0.000 0.429 29 N N -0.111 118.609 118.700 0.032 0.000 2.451 29 N HA 0.170 4.910 4.740 0.000 0.000 0.264 29 N C -0.248 175.319 175.510 0.095 0.000 1.167 29 N CA 0.063 53.137 53.050 0.039 0.000 0.898 29 N CB 1.475 39.896 38.487 -0.110 0.000 1.176 29 N HN 0.316 nan 8.380 nan 0.000 0.507 30 G N -0.347 108.522 108.800 0.116 0.000 2.945 30 G HA2 0.156 4.116 3.960 0.000 0.000 0.156 30 G HA3 0.156 4.116 3.960 0.000 0.000 0.156 30 G C -0.400 174.616 174.900 0.195 0.000 1.375 30 G CA -0.749 44.427 45.100 0.126 0.000 1.039 30 G HN 0.261 nan 8.290 nan 0.000 0.586 31 R N 0.269 120.831 120.500 0.103 0.000 2.501 31 R HA 0.072 4.412 4.340 0.000 0.000 0.319 31 R C -1.020 175.332 176.300 0.087 0.000 0.913 31 R CA 0.132 56.253 56.100 0.034 0.000 1.104 31 R CB -0.700 29.591 30.300 -0.013 0.000 0.901 31 R HN 0.335 nan 8.270 nan 0.000 0.407 32 F N 4.352 124.301 119.950 -0.000 0.000 2.477 32 F HA 0.388 4.915 4.527 0.000 0.000 0.335 32 F C 0.599 176.371 175.800 -0.046 0.000 1.130 32 F CA -1.308 56.678 58.000 -0.024 0.000 0.948 32 F CB 0.747 39.744 39.000 -0.005 0.000 1.154 32 F HN 0.306 nan 8.300 nan 0.000 0.439 33 I N 1.446 121.986 120.570 -0.050 0.000 2.091 33 I HA -0.192 3.978 4.170 0.000 0.000 0.239 33 I C 0.417 176.495 176.117 -0.065 0.000 1.061 33 I CA 1.652 62.875 61.300 -0.128 0.000 1.317 33 I CB -0.240 37.630 38.000 -0.217 0.000 1.031 33 I HN 0.828 nan 8.210 nan 0.000 0.401 34 E N 0.210 120.426 120.200 0.027 0.000 2.354 34 E HA 0.338 4.688 4.350 0.000 0.000 0.283 34 E C -0.464 176.248 176.600 0.186 0.000 0.938 34 E CA -0.926 55.573 56.400 0.165 0.000 0.777 34 E CB 1.292 31.065 29.700 0.122 0.000 1.222 34 E HN -0.042 nan 8.360 nan 0.000 0.423 35 R N 1.936 122.588 120.500 0.253 0.000 2.623 35 R HA 0.260 4.600 4.340 0.000 0.000 0.271 35 R C -1.132 175.210 176.300 0.071 0.000 1.043 35 R CA 0.109 56.258 56.100 0.082 0.000 1.083 35 R CB 1.206 31.540 30.300 0.055 0.000 0.974 35 R HN 0.547 nan 8.270 nan 0.000 0.436 36 V N 4.391 124.330 119.914 0.042 0.000 3.029 36 V HA 0.401 4.521 4.120 0.000 0.000 0.253 36 V C -0.537 175.593 176.094 0.060 0.000 0.859 36 V CA 0.731 63.067 62.300 0.061 0.000 0.970 36 V CB 0.337 32.183 31.823 0.038 0.000 1.003 36 V HN 1.200 nan 8.190 nan 0.000 0.507 37 G N 4.964 113.834 108.800 0.115 0.000 2.730 37 G HA2 0.193 4.153 3.960 0.000 0.000 0.686 37 G HA3 0.193 4.153 3.960 0.000 0.000 0.686 37 G C -1.061 173.942 174.900 0.173 0.000 1.343 37 G CA -0.034 45.136 45.100 0.117 0.000 0.826 37 G HN 2.239 nan 8.290 nan 0.000 0.582 38 F N -1.140 118.803 119.950 -0.012 0.000 2.604 38 F HA 0.785 5.312 4.527 0.000 0.000 0.316 38 F C -1.099 174.651 175.800 -0.083 0.000 1.136 38 F CA -1.896 56.046 58.000 -0.097 0.000 0.989 38 F CB 1.284 40.239 39.000 -0.075 0.000 1.258 38 F HN 0.858 nan 8.300 nan 0.000 0.451 39 F N 3.932 123.694 119.950 -0.312 0.000 2.492 39 F HA 0.733 5.261 4.527 0.000 0.000 0.327 39 F C -1.342 174.321 175.800 -0.228 0.000 1.079 39 F CA -1.061 56.773 58.000 -0.276 0.000 0.967 39 F CB 1.802 40.697 39.000 -0.175 0.000 1.169 39 F HN 0.735 nan 8.300 nan 0.000 0.472 40 N N 5.161 123.299 118.700 -0.937 0.000 2.542 40 N HA 0.389 5.129 4.740 0.000 0.000 0.288 40 N C -3.092 171.933 175.510 -0.808 0.000 1.115 40 N CA -2.075 50.541 53.050 -0.723 0.000 0.924 40 N CB 2.266 40.696 38.487 -0.096 0.000 1.526 40 N HN 0.179 nan 8.380 nan 0.000 0.515 41 P HA 0.291 nan 4.420 nan 0.000 0.226 41 P C 0.014 177.249 177.300 -0.107 0.000 1.783 41 P CA 0.025 62.939 63.100 -0.309 0.000 0.980 41 P CB 0.078 31.720 31.700 -0.097 0.000 1.967 42 I N -0.616 119.903 120.570 -0.084 0.000 2.966 42 I HA 0.398 4.568 4.170 0.000 0.000 0.295 42 I C 0.834 176.956 176.117 0.008 0.000 0.731 42 I CA -0.060 61.230 61.300 -0.016 0.000 2.803 42 I CB -0.792 37.210 38.000 0.002 0.000 1.575 42 I HN 0.126 nan 8.210 nan 0.000 0.508 43 A N 1.025 123.860 122.820 0.026 0.000 6.624 43 A HA -0.177 4.143 4.320 0.000 0.000 0.256 43 A C 0.422 178.024 177.584 0.031 0.000 2.105 43 A CA 1.002 53.062 52.037 0.040 0.000 0.727 43 A CB -1.553 17.474 19.000 0.044 0.000 1.026 43 A HN 0.608 nan 8.150 nan 0.000 0.385 44 S N 0.360 116.080 115.700 0.032 0.000 2.835 44 S HA 0.468 4.938 4.470 0.000 0.000 0.248 44 S C 0.006 174.621 174.600 0.026 0.000 1.070 44 S CA 0.542 58.757 58.200 0.026 0.000 1.090 44 S CB 0.242 63.456 63.200 0.022 0.000 0.978 44 S HN 0.904 nan 8.310 nan 0.000 0.510 45 E N 1.137 121.354 120.200 0.029 0.000 2.403 45 E HA -0.321 4.029 4.350 0.000 0.000 0.241 45 E C 0.487 177.103 176.600 0.026 0.000 1.201 45 E CA 1.079 57.496 56.400 0.027 0.000 0.721 45 E CB -1.173 28.540 29.700 0.022 0.000 1.245 45 E HN 0.669 nan 8.360 nan 0.000 0.392 46 K N -0.507 119.911 120.400 0.031 0.000 4.564 46 K HA 0.310 4.630 4.320 0.000 0.000 0.234 46 K C 1.362 177.983 176.600 0.034 0.000 1.062 46 K CA -0.675 55.630 56.287 0.030 0.000 1.948 46 K CB -0.135 32.382 32.500 0.029 0.000 2.935 46 K HN -0.171 nan 8.250 nan 0.000 0.681 47 E N 0.840 121.064 120.200 0.040 0.000 2.006 47 E HA -0.042 4.309 4.350 0.000 0.000 0.192 47 E C 0.311 176.945 176.600 0.057 0.000 0.993 47 E CA 1.420 57.848 56.400 0.046 0.000 0.808 47 E CB 0.170 29.900 29.700 0.050 0.000 0.764 47 E HN 0.459 nan 8.360 nan 0.000 0.449 48 E N -3.263 116.983 120.200 0.078 0.000 2.431 48 E HA 0.468 4.818 4.350 0.000 0.000 0.240 48 E C -0.069 176.588 176.600 0.096 0.000 0.867 48 E CA 0.096 56.550 56.400 0.090 0.000 0.888 48 E CB 1.821 31.608 29.700 0.145 0.000 1.739 48 E HN 0.106 nan 8.360 nan 0.000 0.413 49 G N -0.570 108.286 108.800 0.094 0.000 3.751 49 G HA2 -0.002 3.958 3.960 0.000 0.000 0.216 49 G HA3 -0.002 3.958 3.960 0.000 0.000 0.216 49 G C -0.568 174.318 174.900 -0.024 0.000 0.911 49 G CA 0.268 45.415 45.100 0.078 0.000 0.869 49 G HN 0.406 nan 8.290 nan 0.000 0.462 50 T N 0.875 115.366 114.554 -0.105 0.000 3.170 50 T HA 0.678 5.028 4.350 0.000 0.000 0.315 50 T C -1.356 173.140 174.700 -0.339 0.000 0.967 50 T CA -0.509 61.474 62.100 -0.195 0.000 1.024 50 T CB 2.518 71.424 68.868 0.062 0.000 1.018 50 T HN 0.322 nan 8.240 nan 0.000 0.449 51 R N 2.363 122.454 120.500 -0.682 0.000 2.561 51 R HA 0.654 4.994 4.340 0.000 0.000 0.297 51 R C -0.563 175.580 176.300 -0.261 0.000 0.969 51 R CA -1.484 54.376 56.100 -0.399 0.000 0.879 51 R CB 1.173 31.312 30.300 -0.268 0.000 1.178 51 R HN 0.467 nan 8.270 nan 0.000 0.445 52 L N 1.656 122.813 121.223 -0.110 0.000 2.781 52 L HA 0.359 4.699 4.340 0.000 0.000 0.245 52 L C -0.567 176.305 176.870 0.003 0.000 1.118 52 L CA 0.703 55.506 54.840 -0.062 0.000 0.918 52 L CB 0.022 42.039 42.059 -0.070 0.000 1.246 52 L HN 0.784 nan 8.230 nan 0.000 0.526 53 D N 0.854 121.270 120.400 0.026 0.000 2.686 53 D HA -0.265 4.375 4.640 0.000 0.000 0.235 53 D C 1.434 177.768 176.300 0.057 0.000 1.160 53 D CA 1.105 55.139 54.000 0.056 0.000 0.645 53 D CB -1.452 39.398 40.800 0.084 0.000 1.039 53 D HN 0.508 nan 8.370 nan 0.000 0.423 54 L N -0.632 120.614 121.223 0.037 0.000 2.531 54 L HA -0.422 3.918 4.340 0.000 0.000 0.247 54 L C 2.148 179.058 176.870 0.067 0.000 1.152 54 L CA 2.267 57.131 54.840 0.039 0.000 0.828 54 L CB -1.226 40.848 42.059 0.026 0.000 0.987 54 L HN 0.131 nan 8.230 nan 0.000 0.407 55 D N -0.722 119.715 120.400 0.062 0.000 4.047 55 D HA -0.335 4.305 4.640 0.000 0.000 0.199 55 D C 1.862 178.241 176.300 0.133 0.000 1.319 55 D CA 2.462 56.508 54.000 0.078 0.000 0.865 55 D CB -0.739 40.094 40.800 0.055 0.000 0.911 55 D HN 0.489 nan 8.370 nan 0.000 0.579 56 R N 0.148 120.739 120.500 0.152 0.000 2.119 56 R HA -0.112 4.228 4.340 0.000 0.000 0.246 56 R C 2.454 178.955 176.300 0.335 0.000 1.146 56 R CA 1.201 57.454 56.100 0.255 0.000 0.962 56 R CB -0.694 29.743 30.300 0.228 0.000 0.863 56 R HN 0.438 nan 8.270 nan 0.000 0.442 57 I N 0.357 121.052 120.570 0.208 0.000 2.091 57 I HA -0.274 3.896 4.170 0.000 0.000 0.239 57 I C 2.454 178.683 176.117 0.187 0.000 1.061 57 I CA 1.739 63.142 61.300 0.171 0.000 1.317 57 I CB -1.590 36.459 38.000 0.082 0.000 1.031 57 I HN 0.083 nan 8.210 nan 0.000 0.401 58 A N 0.219 123.124 122.820 0.141 0.000 1.940 58 A HA -0.296 4.024 4.320 0.000 0.000 0.219 58 A C 2.272 179.934 177.584 0.130 0.000 1.176 58 A CA 2.232 54.334 52.037 0.109 0.000 0.631 58 A CB -1.128 17.919 19.000 0.079 0.000 0.814 58 A HN 0.647 nan 8.150 nan 0.000 0.446 59 H N -1.642 117.467 119.070 0.066 0.000 2.251 59 H HA -0.235 4.321 4.556 0.000 0.000 0.294 59 H C 1.787 177.085 175.328 -0.050 0.000 1.078 59 H CA 2.390 58.420 56.048 -0.031 0.000 1.246 59 H CB -0.733 28.970 29.762 -0.097 0.000 1.358 59 H HN 0.598 nan 8.280 nan 0.000 0.488 60 W N 0.142 121.236 121.300 -0.344 0.000 2.358 60 W HA -0.121 4.539 4.660 0.000 0.000 0.303 60 W C 2.861 179.264 176.519 -0.193 0.000 1.208 60 W CA 1.618 58.736 57.345 -0.378 0.000 1.274 60 W CB -0.732 28.618 29.460 -0.182 0.000 1.138 60 W HN 0.069 nan 8.180 nan 0.000 0.515 61 V N 0.233 120.215 119.914 0.113 0.000 2.332 61 V HA -0.187 3.933 4.120 0.000 0.000 0.248 61 V C 2.010 178.112 176.094 0.013 0.000 1.055 61 V CA 1.848 64.184 62.300 0.060 0.000 1.038 61 V CB -1.664 30.192 31.823 0.055 0.000 0.651 61 V HN 0.315 nan 8.190 nan 0.000 0.450 62 G N -0.574 108.221 108.800 -0.008 0.000 3.397 62 G HA2 0.168 4.128 3.960 0.000 0.000 0.248 62 G HA3 0.168 4.128 3.960 0.000 0.000 0.248 62 G C 0.549 175.409 174.900 -0.067 0.000 1.284 62 G CA 0.209 45.299 45.100 -0.017 0.000 1.570 62 G HN 0.559 nan 8.290 nan 0.000 0.587 63 Q N -0.508 119.248 119.800 -0.074 0.000 1.972 63 Q HA 0.233 4.573 4.340 0.000 0.000 0.196 63 Q C 0.546 176.531 176.000 -0.026 0.000 0.756 63 Q CA 0.249 55.994 55.803 -0.096 0.000 0.932 63 Q CB -0.193 28.384 28.738 -0.268 0.000 1.313 63 Q HN 0.755 nan 8.270 nan 0.000 0.366 64 G N 0.674 109.476 108.800 0.003 0.000 2.368 64 G HA2 -0.102 3.858 3.960 0.000 0.000 0.290 64 G HA3 -0.102 3.858 3.960 0.000 0.000 0.290 64 G C -0.283 174.649 174.900 0.053 0.000 1.098 64 G CA 0.274 45.389 45.100 0.025 0.000 1.073 64 G HN 0.629 nan 8.290 nan 0.000 0.511 65 A N 1.129 123.986 122.820 0.062 0.000 2.323 65 A HA 0.834 5.154 4.320 0.000 0.000 0.305 65 A C 0.771 178.378 177.584 0.039 0.000 1.275 65 A CA 0.423 52.506 52.037 0.076 0.000 0.804 65 A CB 0.771 19.856 19.000 0.140 0.000 1.152 65 A HN 1.039 nan 8.150 nan 0.000 0.487 66 T N 1.519 116.087 114.554 0.022 0.000 2.779 66 T HA 0.179 4.529 4.350 0.000 0.000 0.348 66 T C 0.196 174.895 174.700 -0.002 0.000 1.090 66 T CA 0.973 63.077 62.100 0.006 0.000 1.111 66 T CB 0.145 69.013 68.868 0.001 0.000 1.026 66 T HN 0.819 nan 8.240 nan 0.000 0.547 67 I N 1.031 121.594 120.570 -0.012 0.000 2.599 67 I HA 0.300 4.470 4.170 0.000 0.000 0.285 67 I C 0.066 176.162 176.117 -0.036 0.000 1.168 67 I CA -0.514 60.772 61.300 -0.024 0.000 1.060 67 I CB 1.493 39.481 38.000 -0.020 0.000 1.249 67 I HN 0.677 nan 8.210 nan 0.000 0.442 68 S N 4.494 120.168 115.700 -0.043 0.000 2.558 68 S HA -0.042 4.428 4.470 0.000 0.000 0.291 68 S C 1.204 175.765 174.600 -0.065 0.000 1.306 68 S CA 0.658 58.828 58.200 -0.050 0.000 1.056 68 S CB 0.628 63.795 63.200 -0.054 0.000 0.836 68 S HN 0.801 nan 8.310 nan 0.000 0.504 69 D N 4.318 124.682 120.400 -0.061 0.000 2.116 69 D HA -0.226 4.415 4.640 0.000 0.000 0.193 69 D C 1.775 178.015 176.300 -0.099 0.000 0.998 69 D CA 1.517 55.475 54.000 -0.068 0.000 0.836 69 D CB -0.390 40.376 40.800 -0.057 0.000 0.951 69 D HN 0.567 nan 8.370 nan 0.000 0.449 70 R N 0.538 120.967 120.500 -0.119 0.000 2.092 70 R HA -0.031 4.309 4.340 0.000 0.000 0.231 70 R C 2.229 178.397 176.300 -0.220 0.000 1.119 70 R CA 1.193 57.189 56.100 -0.174 0.000 0.970 70 R CB -0.846 29.337 30.300 -0.195 0.000 0.864 70 R HN 0.276 nan 8.270 nan 0.000 0.440 71 V N 0.030 119.835 119.914 -0.182 0.000 2.346 71 V HA 0.052 4.172 4.120 0.000 0.000 0.244 71 V C 1.919 177.921 176.094 -0.153 0.000 1.037 71 V CA 1.835 64.023 62.300 -0.186 0.000 1.029 71 V CB -0.466 31.277 31.823 -0.133 0.000 0.663 71 V HN 0.384 nan 8.190 nan 0.000 0.454 72 A N 0.039 122.792 122.820 -0.112 0.000 2.019 72 A HA 0.001 4.322 4.320 0.000 0.000 0.219 72 A C 2.398 179.920 177.584 -0.103 0.000 1.164 72 A CA 2.124 54.108 52.037 -0.088 0.000 0.644 72 A CB -0.911 18.050 19.000 -0.063 0.000 0.805 72 A HN 0.935 nan 8.150 nan 0.000 0.449 73 A N -0.219 122.524 122.820 -0.129 0.000 1.897 73 A HA 0.031 4.351 4.320 0.000 0.000 0.215 73 A C 2.132 179.611 177.584 -0.175 0.000 1.181 73 A CA 1.266 53.220 52.037 -0.138 0.000 0.620 73 A CB -0.537 18.375 19.000 -0.147 0.000 0.821 73 A HN 0.456 nan 8.150 nan 0.000 0.443 74 L N -0.081 120.996 121.223 -0.244 0.000 1.990 74 L HA -0.250 4.090 4.340 0.000 0.000 0.213 74 L C 2.543 179.298 176.870 -0.192 0.000 1.072 74 L CA 1.747 56.408 54.840 -0.298 0.000 0.755 74 L CB -0.668 41.150 42.059 -0.402 0.000 0.889 74 L HN 0.435 nan 8.230 nan 0.000 0.432 75 I N -0.728 119.753 120.570 -0.149 0.000 2.194 75 I HA -0.310 3.860 4.170 0.000 0.000 0.246 75 I C 2.553 178.621 176.117 -0.082 0.000 1.093 75 I CA 1.254 62.494 61.300 -0.099 0.000 1.355 75 I CB -0.645 37.311 38.000 -0.073 0.000 1.046 75 I HN 0.264 nan 8.210 nan 0.000 0.413 76 K N 1.178 121.527 120.400 -0.085 0.000 2.152 76 K HA -0.167 4.153 4.320 0.000 0.000 0.206 76 K C 1.753 178.311 176.600 -0.069 0.000 1.048 76 K CA 1.460 57.706 56.287 -0.068 0.000 0.933 76 K CB -0.201 32.259 32.500 -0.067 0.000 0.721 76 K HN 0.542 nan 8.250 nan 0.000 0.447 77 E N 0.223 120.367 120.200 -0.093 0.000 2.447 77 E HA -0.004 4.346 4.350 0.000 0.000 0.195 77 E C 0.924 177.478 176.600 -0.076 0.000 1.028 77 E CA -0.044 56.305 56.400 -0.086 0.000 0.876 77 E CB 0.391 30.022 29.700 -0.114 0.000 0.885 77 E HN -0.082 nan 8.360 nan 0.000 0.500 78 V N 2.350 122.215 119.914 -0.081 0.000 3.513 78 V HA -0.066 4.054 4.120 0.000 0.000 0.311 78 V C 0.553 176.621 176.094 -0.043 0.000 1.218 78 V CA 0.416 62.677 62.300 -0.065 0.000 1.266 78 V CB -1.511 30.270 31.823 -0.070 0.000 1.074 78 V HN 0.383 nan 8.190 nan 0.000 0.421 79 N N 0.275 118.951 118.700 -0.039 0.000 2.778 79 N HA -0.221 4.519 4.740 0.000 0.000 0.249 79 N C 0.400 175.895 175.510 -0.024 0.000 1.069 79 N CA 1.188 54.221 53.050 -0.027 0.000 0.831 79 N CB -0.688 37.787 38.487 -0.020 0.000 1.142 79 N HN 0.635 nan 8.380 nan 0.000 0.573 80 K N 0.000 120.382 120.400 -0.030 0.000 2.780 80 K HA 0.000 4.320 4.320 0.000 0.000 0.191 80 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 80 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 80 K HN 0.000 nan 8.250 nan 0.000 0.543