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 3pyr_1_W DATA FIRST_RESID 10 DATA SEQUENCE TKNGRDSQAK RLGVKRYEGQ VVRAGNILVR QRGTRFKPGK NVGMGRDFTL DATA SEQUENCE FALVDGVVEF QDRGRLGRYV HVRPLA 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 10 T HA 0.000 nan 4.350 nan 0.000 0.000 10 T C 0.000 174.701 174.700 0.001 0.000 0.000 10 T CA 0.000 62.101 62.100 0.001 0.000 0.000 10 T CB 0.000 68.869 68.868 0.001 0.000 0.000 11 K N 0.864 121.265 120.400 0.001 0.000 3.072 11 K HA 0.492 4.812 4.320 -0.000 0.000 0.216 11 K C -0.943 175.658 176.600 0.001 0.000 1.253 11 K CA -0.853 55.435 56.287 0.001 0.000 0.891 11 K CB 0.135 32.636 32.500 0.001 0.000 1.224 11 K HN 0.403 nan 8.250 nan 0.000 0.570 12 N N 0.666 119.367 118.700 0.001 0.000 2.690 12 N HA 0.011 4.751 4.740 -0.000 0.000 0.262 12 N C 0.661 176.172 175.510 0.002 0.000 0.936 12 N CA 0.575 53.627 53.050 0.002 0.000 0.990 12 N CB 0.099 38.587 38.487 0.002 0.000 1.677 12 N HN 0.497 nan 8.380 nan 0.000 0.826 13 G N 2.290 111.091 108.800 0.002 0.000 2.317 13 G HA2 0.007 3.967 3.960 -0.000 0.000 0.286 13 G HA3 0.007 3.967 3.960 -0.000 0.000 0.286 13 G C 0.030 174.931 174.900 0.001 0.000 0.839 13 G CA 0.700 45.801 45.100 0.002 0.000 1.389 13 G HN 0.170 nan 8.290 nan 0.000 0.344 14 R N 1.099 121.600 120.500 0.002 0.000 2.594 14 R HA 0.476 4.816 4.340 -0.000 0.000 0.265 14 R C -2.133 174.168 176.300 0.002 0.000 1.070 14 R CA -0.800 55.301 56.100 0.002 0.000 0.909 14 R CB 2.168 32.469 30.300 0.002 0.000 1.243 14 R HN 0.483 nan 8.270 nan 0.000 0.455 15 D N 0.604 121.005 120.400 0.002 0.000 2.706 15 D HA 0.055 4.695 4.640 -0.000 0.000 0.229 15 D C -1.378 174.923 176.300 0.002 0.000 1.145 15 D CA -0.247 53.754 54.000 0.003 0.000 0.746 15 D CB 1.628 42.429 40.800 0.003 0.000 2.093 15 D HN 0.440 nan 8.370 nan 0.000 0.473 16 S N 1.971 117.673 115.700 0.002 0.000 2.545 16 S HA 0.442 4.912 4.470 -0.000 0.000 0.275 16 S C 0.603 175.203 174.600 0.001 0.000 1.299 16 S CA -0.800 57.401 58.200 0.001 0.000 1.048 16 S CB 1.044 64.244 63.200 0.001 0.000 0.938 16 S HN 0.467 nan 8.310 nan 0.000 0.496 17 Q N 1.941 121.741 119.800 0.000 0.000 2.474 17 Q HA 0.440 4.780 4.340 -0.000 0.000 0.256 17 Q C 0.141 176.142 176.000 0.001 0.000 1.048 17 Q CA -0.584 55.220 55.803 0.000 0.000 0.922 17 Q CB 0.233 28.970 28.738 -0.001 0.000 1.288 17 Q HN 0.872 nan 8.270 nan 0.000 0.484 18 A N 1.939 124.761 122.820 0.002 0.000 2.498 18 A HA 0.051 4.371 4.320 -0.000 0.000 0.239 18 A C 0.404 177.989 177.584 0.002 0.000 1.068 18 A CA -0.340 51.700 52.037 0.004 0.000 0.766 18 A CB 0.304 19.307 19.000 0.005 0.000 1.003 18 A HN 0.756 nan 8.150 nan 0.000 0.497 19 K N 0.909 121.311 120.400 0.004 0.000 2.361 19 K HA 0.065 4.385 4.320 -0.000 0.000 0.194 19 K C 0.043 176.643 176.600 0.000 0.000 1.032 19 K CA 0.186 56.474 56.287 0.001 0.000 1.048 19 K CB 0.115 32.617 32.500 0.003 0.000 0.842 19 K HN 0.790 nan 8.250 nan 0.000 0.526 20 R N 1.159 121.661 120.500 0.003 0.000 3.205 20 R HA -0.189 4.151 4.340 -0.000 0.000 0.249 20 R C -0.404 175.894 176.300 -0.003 0.000 0.937 20 R CA 0.119 56.220 56.100 0.002 0.000 0.641 20 R CB -2.308 27.991 30.300 -0.000 0.000 1.114 20 R HN 0.019 nan 8.270 nan 0.000 0.451 21 L N -0.752 120.471 121.223 0.001 0.000 2.751 21 L HA 0.903 5.243 4.340 -0.000 0.000 0.241 21 L C 1.429 178.291 176.870 -0.015 0.000 1.146 21 L CA 0.104 54.941 54.840 -0.005 0.000 0.879 21 L CB 0.390 42.455 42.059 0.009 0.000 1.687 21 L HN 0.328 nan 8.230 nan 0.000 0.527 22 G N -1.806 106.975 108.800 -0.032 0.000 2.483 22 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.521 22 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.521 22 G C -0.961 173.852 174.900 -0.144 0.000 1.278 22 G CA -0.687 44.377 45.100 -0.059 0.000 0.965 22 G HN 0.602 nan 8.290 nan 0.000 0.504 23 V N 2.022 121.821 119.914 -0.191 0.000 2.434 23 V HA 0.143 4.263 4.120 -0.000 0.000 0.281 23 V C 1.489 177.361 176.094 -0.371 0.000 1.005 23 V CA 0.918 63.023 62.300 -0.324 0.000 1.089 23 V CB 1.016 32.654 31.823 -0.309 0.000 0.978 23 V HN 0.712 nan 8.190 nan 0.000 0.474 24 K N 3.617 123.820 120.400 -0.328 0.000 2.141 24 K HA 0.196 4.516 4.320 -0.000 0.000 0.202 24 K C 0.891 177.283 176.600 -0.348 0.000 1.045 24 K CA 0.558 56.689 56.287 -0.261 0.000 0.971 24 K CB 0.121 32.536 32.500 -0.141 0.000 0.795 24 K HN 0.381 nan 8.250 nan 0.000 0.459 25 R N -0.402 119.894 120.500 -0.340 0.000 2.787 25 R HA 0.417 4.757 4.340 -0.000 0.000 0.271 25 R C -0.802 175.320 176.300 -0.296 0.000 0.993 25 R CA -0.590 55.361 56.100 -0.248 0.000 0.993 25 R CB 0.666 30.918 30.300 -0.080 0.000 1.155 25 R HN -0.052 nan 8.270 nan 0.000 0.486 26 Y N -0.740 119.661 120.300 0.168 0.000 2.621 26 Y HA 0.341 4.891 4.550 -0.000 0.000 0.334 26 Y C 0.388 176.494 175.900 0.343 0.000 1.074 26 Y CA -1.016 57.234 58.100 0.250 0.000 1.149 26 Y CB 1.167 39.673 38.460 0.077 0.000 1.302 26 Y HN 0.486 nan 8.280 nan 0.000 0.501 27 E N 0.454 121.049 120.200 0.657 0.000 2.414 27 E HA 0.303 4.653 4.350 -0.000 0.000 0.263 27 E C 0.651 177.404 176.600 0.255 0.000 1.000 27 E CA 1.116 57.800 56.400 0.473 0.000 0.914 27 E CB 0.123 30.105 29.700 0.471 0.000 0.948 27 E HN 0.865 nan 8.360 nan 0.000 0.444 28 G N 3.410 112.321 108.800 0.184 0.000 2.132 28 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.234 28 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.234 28 G C -0.132 174.834 174.900 0.110 0.000 0.989 28 G CA 0.155 45.329 45.100 0.123 0.000 0.676 28 G HN 0.549 nan 8.290 nan 0.000 0.522 29 Q N -0.004 119.870 119.800 0.123 0.000 2.307 29 Q HA 0.550 4.890 4.340 -0.000 0.000 0.262 29 Q C 0.445 176.486 176.000 0.069 0.000 0.961 29 Q CA -0.818 55.046 55.803 0.101 0.000 0.882 29 Q CB 2.514 31.328 28.738 0.127 0.000 1.264 29 Q HN 0.182 nan 8.270 nan 0.000 0.446 30 V N 3.306 123.253 119.914 0.055 0.000 2.673 30 V HA 0.124 4.244 4.120 -0.000 0.000 0.303 30 V C 0.214 176.330 176.094 0.036 0.000 1.046 30 V CA -0.056 62.268 62.300 0.041 0.000 1.126 30 V CB 0.551 32.395 31.823 0.035 0.000 0.934 30 V HN 0.570 nan 8.190 nan 0.000 0.487 31 V N 2.886 122.818 119.914 0.029 0.000 2.841 31 V HA 0.676 4.796 4.120 -0.000 0.000 0.310 31 V C -0.055 176.055 176.094 0.025 0.000 1.090 31 V CA -1.238 61.078 62.300 0.026 0.000 0.930 31 V CB 1.844 33.680 31.823 0.021 0.000 1.014 31 V HN 0.705 nan 8.190 nan 0.000 0.425 32 R N 2.027 122.543 120.500 0.026 0.000 2.954 32 R HA 0.621 4.961 4.340 -0.000 0.000 0.276 32 R C 0.472 176.793 176.300 0.036 0.000 1.218 32 R CA 0.328 56.444 56.100 0.027 0.000 1.149 32 R CB 0.657 30.972 30.300 0.024 0.000 1.112 32 R HN 1.134 nan 8.270 nan 0.000 0.577 33 A N -0.109 122.734 122.820 0.039 0.000 2.343 33 A HA 0.464 4.784 4.320 -0.000 0.000 0.305 33 A C 0.825 178.456 177.584 0.078 0.000 1.308 33 A CA 0.531 52.601 52.037 0.056 0.000 0.949 33 A CB -0.057 18.971 19.000 0.047 0.000 1.148 33 A HN 0.777 nan 8.150 nan 0.000 0.545 34 G N 2.243 111.121 108.800 0.129 0.000 2.211 34 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.201 34 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.201 34 G C 0.060 175.041 174.900 0.136 0.000 0.997 34 G CA -0.169 45.038 45.100 0.178 0.000 0.652 34 G HN 0.785 nan 8.290 nan 0.000 0.500 35 N N 1.248 120.003 118.700 0.091 0.000 2.359 35 N HA 0.117 4.857 4.740 -0.000 0.000 0.261 35 N C 0.556 176.119 175.510 0.089 0.000 1.267 35 N CA 0.307 53.393 53.050 0.059 0.000 0.864 35 N CB 0.867 39.375 38.487 0.035 0.000 1.063 35 N HN 0.335 nan 8.380 nan 0.000 0.474 36 I N 3.350 123.955 120.570 0.058 0.000 2.671 36 I HA -0.152 4.018 4.170 -0.000 0.000 0.285 36 I C 1.739 177.867 176.117 0.019 0.000 1.148 36 I CA 0.094 61.436 61.300 0.070 0.000 1.386 36 I CB 0.388 38.399 38.000 0.017 0.000 1.406 36 I HN 0.468 nan 8.210 nan 0.000 0.540 37 L N 7.142 128.374 121.223 0.015 0.000 2.095 37 L HA 0.085 4.425 4.340 -0.000 0.000 0.204 37 L C 0.341 177.135 176.870 -0.127 0.000 1.080 37 L CA 0.799 55.597 54.840 -0.069 0.000 0.759 37 L CB -0.143 41.853 42.059 -0.105 0.000 0.914 37 L HN 0.382 nan 8.230 nan 0.000 0.439 38 V N 0.035 119.884 119.914 -0.108 0.000 2.775 38 V HA 0.243 4.363 4.120 -0.000 0.000 0.295 38 V C -0.717 175.326 176.094 -0.084 0.000 1.226 38 V CA -0.686 61.517 62.300 -0.163 0.000 0.934 38 V CB 2.293 33.927 31.823 -0.315 0.000 1.056 38 V HN 0.141 nan 8.190 nan 0.000 0.436 39 R N 3.896 124.355 120.500 -0.067 0.000 2.404 39 R HA 0.734 5.074 4.340 -0.000 0.000 0.291 39 R C -0.402 175.895 176.300 -0.005 0.000 1.025 39 R CA -0.469 55.623 56.100 -0.015 0.000 0.991 39 R CB 1.577 31.869 30.300 -0.014 0.000 1.053 39 R HN 0.846 nan 8.270 nan 0.000 0.479 40 Q N 1.163 120.998 119.800 0.057 0.000 2.482 40 Q HA 0.323 4.663 4.340 -0.000 0.000 0.286 40 Q C -0.264 175.827 176.000 0.152 0.000 1.007 40 Q CA -1.046 54.813 55.803 0.092 0.000 0.801 40 Q CB 1.691 30.495 28.738 0.110 0.000 1.455 40 Q HN 0.409 nan 8.270 nan 0.000 0.398 41 R N 0.478 121.064 120.500 0.143 0.000 2.057 41 R HA 0.104 4.444 4.340 -0.000 0.000 0.229 41 R C 1.108 177.584 176.300 0.294 0.000 1.136 41 R CA 1.737 57.934 56.100 0.161 0.000 0.952 41 R CB -0.205 30.159 30.300 0.107 0.000 0.848 41 R HN 0.719 nan 8.270 nan 0.000 0.430 42 G N -0.907 108.024 108.800 0.218 0.000 3.054 42 G HA2 0.073 4.033 3.960 -0.000 0.000 0.201 42 G HA3 0.073 4.033 3.960 -0.000 0.000 0.201 42 G C -0.125 174.565 174.900 -0.350 0.000 1.694 42 G CA -0.176 44.974 45.100 0.083 0.000 0.742 42 G HN 0.120 nan 8.290 nan 0.000 0.790 43 T N 1.204 115.552 114.554 -0.345 0.000 3.374 43 T HA 0.270 4.620 4.350 -0.000 0.000 0.267 43 T C 1.437 176.055 174.700 -0.137 0.000 0.996 43 T CA -0.412 61.495 62.100 -0.322 0.000 0.977 43 T CB 0.532 69.160 68.868 -0.400 0.000 1.149 43 T HN 0.239 nan 8.240 nan 0.000 0.517 44 R N 0.558 121.059 120.500 0.001 0.000 2.249 44 R HA 0.059 4.399 4.340 -0.000 0.000 0.230 44 R C -0.389 175.925 176.300 0.024 0.000 1.121 44 R CA 1.016 57.157 56.100 0.068 0.000 0.997 44 R CB -0.031 30.410 30.300 0.234 0.000 0.867 44 R HN 0.288 nan 8.270 nan 0.000 0.465 45 F N -0.486 119.393 119.950 -0.118 0.000 2.591 45 F HA 0.383 4.910 4.527 -0.000 0.000 0.309 45 F C -0.097 175.555 175.800 -0.246 0.000 1.098 45 F CA -1.076 56.838 58.000 -0.144 0.000 0.937 45 F CB 1.726 40.686 39.000 -0.067 0.000 1.250 45 F HN -0.400 nan 8.300 nan 0.000 0.447 46 K N 2.942 123.180 120.400 -0.270 0.000 2.139 46 K HA 0.506 4.826 4.320 -0.000 0.000 0.243 46 K C -2.176 174.275 176.600 -0.248 0.000 0.983 46 K CA -1.628 54.394 56.287 -0.440 0.000 0.890 46 K CB 1.417 33.250 32.500 -1.111 0.000 1.090 46 K HN 0.192 nan 8.250 nan 0.000 0.445 47 P HA 0.034 nan 4.420 nan 0.000 0.239 47 P C -0.035 177.325 177.300 0.099 0.000 1.302 47 P CA 0.133 63.217 63.100 -0.026 0.000 0.676 47 P CB 0.156 31.854 31.700 -0.004 0.000 1.093 48 G N -2.360 106.566 108.800 0.210 0.000 2.270 48 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.268 48 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.268 48 G C -1.507 173.555 174.900 0.270 0.000 1.312 48 G CA -0.817 44.560 45.100 0.463 0.000 1.050 48 G HN 0.266 nan 8.290 nan 0.000 0.474 49 K N 1.718 122.285 120.400 0.277 0.000 2.363 49 K HA 0.334 4.654 4.320 -0.000 0.000 0.289 49 K C 0.050 176.675 176.600 0.040 0.000 1.063 49 K CA 0.233 56.533 56.287 0.021 0.000 0.967 49 K CB 0.055 32.466 32.500 -0.149 0.000 0.987 49 K HN 0.544 nan 8.250 nan 0.000 0.473 50 N N 0.573 119.268 118.700 -0.008 0.000 2.758 50 N HA -0.154 4.586 4.740 -0.000 0.000 0.248 50 N C -1.491 173.967 175.510 -0.085 0.000 1.076 50 N CA 0.639 53.667 53.050 -0.037 0.000 0.696 50 N CB -1.112 37.362 38.487 -0.021 0.000 0.979 50 N HN 0.247 nan 8.380 nan 0.000 0.550 51 V N -0.618 119.222 119.914 -0.124 0.000 2.577 51 V HA 0.727 4.847 4.120 -0.000 0.000 0.294 51 V C 0.838 176.729 176.094 -0.340 0.000 1.052 51 V CA -0.420 61.732 62.300 -0.247 0.000 0.891 51 V CB 1.907 33.636 31.823 -0.157 0.000 1.017 51 V HN 0.358 nan 8.190 nan 0.000 0.436 52 G N 4.033 112.399 108.800 -0.723 0.000 2.613 52 G HA2 0.913 4.873 3.960 -0.000 0.000 0.303 52 G HA3 0.913 4.873 3.960 -0.000 0.000 0.303 52 G C -0.693 173.878 174.900 -0.549 0.000 1.312 52 G CA -0.690 44.023 45.100 -0.646 0.000 1.036 52 G HN 0.906 nan 8.290 nan 0.000 0.513 53 M N -0.968 118.632 119.600 0.000 0.000 2.520 53 M HA 0.709 5.189 4.480 -0.000 0.000 0.280 53 M C -0.395 176.119 176.300 0.357 0.000 1.232 53 M CA -0.784 54.682 55.300 0.276 0.000 0.892 53 M CB 1.917 34.614 32.600 0.162 0.000 1.728 53 M HN 0.829 nan 8.290 nan 0.000 0.475 54 G N 1.145 110.122 108.800 0.295 0.000 2.705 54 G HA2 0.519 4.479 3.960 -0.000 0.000 0.299 54 G HA3 0.519 4.479 3.960 -0.000 0.000 0.299 54 G C -0.035 174.886 174.900 0.036 0.000 1.315 54 G CA -1.018 44.163 45.100 0.134 0.000 1.045 54 G HN 0.919 nan 8.290 nan 0.000 0.517 55 R N -0.233 120.240 120.500 -0.045 0.000 2.154 55 R HA -0.131 4.209 4.340 -0.000 0.000 0.248 55 R C 1.393 177.484 176.300 -0.348 0.000 1.155 55 R CA 1.772 57.784 56.100 -0.146 0.000 0.979 55 R CB -0.087 30.141 30.300 -0.121 0.000 0.869 55 R HN 0.654 nan 8.270 nan 0.000 0.452 56 D N -0.795 119.449 120.400 -0.259 0.000 2.328 56 D HA -0.076 4.564 4.640 -0.000 0.000 0.221 56 D C -0.155 175.998 176.300 -0.245 0.000 1.072 56 D CA -0.161 53.643 54.000 -0.327 0.000 0.850 56 D CB -0.121 40.596 40.800 -0.139 0.000 0.922 56 D HN 0.133 nan 8.370 nan 0.000 0.516 57 F N -0.662 119.307 119.950 0.033 0.000 2.965 57 F HA -0.207 4.320 4.527 -0.000 0.000 0.287 57 F C 0.169 175.997 175.800 0.046 0.000 0.790 57 F CA 0.049 58.072 58.000 0.037 0.000 1.279 57 F CB -2.978 36.038 39.000 0.026 0.000 1.409 57 F HN -0.118 nan 8.300 nan 0.000 0.446 58 T N 3.083 117.752 114.554 0.192 0.000 2.814 58 T HA 0.531 4.881 4.350 -0.000 0.000 0.297 58 T C 0.646 175.490 174.700 0.240 0.000 0.956 58 T CA -0.234 61.961 62.100 0.159 0.000 1.123 58 T CB 0.566 69.490 68.868 0.093 0.000 0.902 58 T HN 0.140 nan 8.240 nan 0.000 0.528 59 L N 5.715 127.028 121.223 0.149 0.000 2.292 59 L HA 0.697 5.037 4.340 -0.000 0.000 0.284 59 L C -0.290 176.671 176.870 0.153 0.000 1.065 59 L CA -0.814 54.078 54.840 0.086 0.000 0.806 59 L CB 0.365 42.404 42.059 -0.033 0.000 1.175 59 L HN 0.668 nan 8.230 nan 0.000 0.431 60 F N 0.866 120.796 119.950 -0.034 0.000 2.628 60 F HA 0.808 5.335 4.527 -0.000 0.000 0.309 60 F C -0.250 175.535 175.800 -0.025 0.000 1.108 60 F CA -1.277 56.702 58.000 -0.034 0.000 0.971 60 F CB 0.851 39.837 39.000 -0.023 0.000 1.279 60 F HN 0.492 nan 8.300 nan 0.000 0.441 61 A N 2.872 125.727 122.820 0.059 0.000 2.520 61 A HA 0.457 4.777 4.320 -0.000 0.000 0.235 61 A C 0.183 177.778 177.584 0.018 0.000 1.065 61 A CA -0.164 51.865 52.037 -0.013 0.000 0.764 61 A CB 0.223 19.243 19.000 0.033 0.000 1.002 61 A HN 1.008 nan 8.150 nan 0.000 0.502 62 L N 1.816 123.009 121.223 -0.051 0.000 2.701 62 L HA 0.208 4.548 4.340 -0.000 0.000 0.238 62 L C 0.334 177.217 176.870 0.022 0.000 1.106 62 L CA 0.212 55.050 54.840 -0.003 0.000 0.898 62 L CB 0.262 42.282 42.059 -0.066 0.000 1.188 62 L HN 0.722 nan 8.230 nan 0.000 0.508 63 V N -5.172 114.749 119.914 0.011 0.000 3.105 63 V HA 0.602 4.722 4.120 -0.000 0.000 0.311 63 V C -1.620 174.485 176.094 0.018 0.000 1.287 63 V CA -1.021 61.288 62.300 0.015 0.000 1.066 63 V CB 1.978 33.804 31.823 0.005 0.000 1.105 63 V HN -0.118 nan 8.190 nan 0.000 0.462 64 D N 0.164 120.574 120.400 0.017 0.000 2.163 64 D HA 0.837 5.477 4.640 -0.000 0.000 0.248 64 D C 0.407 176.716 176.300 0.015 0.000 1.035 64 D CA 0.935 54.946 54.000 0.018 0.000 0.872 64 D CB 1.451 42.261 40.800 0.018 0.000 1.183 64 D HN 1.305 nan 8.370 nan 0.000 0.445 65 G N -0.395 108.416 108.800 0.018 0.000 2.513 65 G HA2 0.306 4.266 3.960 -0.000 0.000 0.182 65 G HA3 0.306 4.266 3.960 -0.000 0.000 0.182 65 G C -1.674 173.241 174.900 0.024 0.000 1.190 65 G CA -0.592 44.519 45.100 0.019 0.000 0.987 65 G HN 0.448 nan 8.290 nan 0.000 0.479 66 V N 0.442 120.373 119.914 0.028 0.000 2.628 66 V HA 0.654 4.774 4.120 -0.000 0.000 0.306 66 V C 0.517 176.631 176.094 0.035 0.000 1.045 66 V CA -0.780 61.544 62.300 0.040 0.000 0.905 66 V CB 1.586 33.439 31.823 0.051 0.000 0.997 66 V HN 0.723 nan 8.190 nan 0.000 0.436 67 V N 3.711 123.648 119.914 0.039 0.000 2.775 67 V HA 0.397 4.516 4.120 -0.000 0.000 0.299 67 V C 0.138 176.255 176.094 0.038 0.000 1.062 67 V CA -0.104 62.190 62.300 -0.010 0.000 1.063 67 V CB 1.131 32.941 31.823 -0.020 0.000 0.994 67 V HN 1.115 nan 8.190 nan 0.000 0.483 68 E N 2.780 122.949 120.200 -0.052 0.000 2.343 68 E HA 0.585 4.935 4.350 -0.000 0.000 0.278 68 E C -1.946 174.600 176.600 -0.091 0.000 0.910 68 E CA -0.770 55.678 56.400 0.079 0.000 0.757 68 E CB 1.744 31.532 29.700 0.147 0.000 1.218 68 E HN 0.307 nan 8.360 nan 0.000 0.435 69 F N 1.137 121.145 119.950 0.096 0.000 2.450 69 F HA 0.398 4.925 4.527 -0.000 0.000 0.332 69 F C 0.078 175.939 175.800 0.101 0.000 1.093 69 F CA -0.585 57.469 58.000 0.091 0.000 1.003 69 F CB 2.226 41.310 39.000 0.141 0.000 1.151 69 F HN 0.526 nan 8.300 nan 0.000 0.474 70 Q N 2.743 122.690 119.800 0.245 0.000 2.337 70 Q HA 0.237 4.577 4.340 -0.000 0.000 0.260 70 Q C -1.780 174.332 176.000 0.187 0.000 0.982 70 Q CA -0.751 55.181 55.803 0.215 0.000 0.734 70 Q CB 1.416 30.320 28.738 0.276 0.000 1.272 70 Q HN 0.671 nan 8.270 nan 0.000 0.461 71 D N 2.467 122.946 120.400 0.132 0.000 2.350 71 D HA 0.174 4.814 4.640 -0.000 0.000 0.249 71 D C -0.441 175.908 176.300 0.082 0.000 1.119 71 D CA 0.124 54.176 54.000 0.086 0.000 0.886 71 D CB 0.702 41.528 40.800 0.044 0.000 1.195 71 D HN 0.533 nan 8.370 nan 0.000 0.437 72 R N 3.143 123.696 120.500 0.089 0.000 2.647 72 R HA 0.300 4.640 4.340 -0.000 0.000 0.295 72 R C 1.129 177.462 176.300 0.054 0.000 1.267 72 R CA -0.181 55.961 56.100 0.069 0.000 1.386 72 R CB 0.725 31.069 30.300 0.073 0.000 1.309 72 R HN 0.709 nan 8.270 nan 0.000 0.692 73 G N 2.554 111.371 108.800 0.029 0.000 2.674 73 G HA2 -0.473 3.487 3.960 -0.000 0.000 0.367 73 G HA3 -0.473 3.487 3.960 -0.000 0.000 0.367 73 G C 1.315 176.224 174.900 0.015 0.000 1.087 73 G CA 1.038 46.146 45.100 0.013 0.000 0.898 73 G HN 0.354 nan 8.290 nan 0.000 0.652 74 R N 0.306 120.817 120.500 0.017 0.000 2.096 74 R HA -0.026 4.314 4.340 -0.000 0.000 0.240 74 R C 2.871 179.191 176.300 0.034 0.000 1.139 74 R CA 1.816 57.926 56.100 0.017 0.000 0.952 74 R CB -1.307 29.002 30.300 0.015 0.000 0.854 74 R HN 0.617 nan 8.270 nan 0.000 0.436 75 L N -0.369 120.898 121.223 0.073 0.000 2.083 75 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 75 L C 1.432 178.394 176.870 0.154 0.000 1.083 75 L CA 1.190 56.121 54.840 0.153 0.000 0.752 75 L CB -0.637 41.554 42.059 0.220 0.000 0.899 75 L HN 0.489 nan 8.230 nan 0.000 0.433 76 G N -0.312 108.552 108.800 0.107 0.000 2.362 76 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.517 76 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.517 76 G C -0.965 173.937 174.900 0.003 0.000 1.256 76 G CA -0.901 44.183 45.100 -0.027 0.000 1.027 76 G HN 0.153 nan 8.290 nan 0.000 0.491 77 R N -0.240 120.139 120.500 -0.201 0.000 2.265 77 R HA 0.609 4.949 4.340 -0.000 0.000 0.319 77 R C -1.055 175.118 176.300 -0.211 0.000 1.006 77 R CA -0.403 55.586 56.100 -0.185 0.000 0.880 77 R CB 1.010 31.010 30.300 -0.499 0.000 1.077 77 R HN 0.444 nan 8.270 nan 0.000 0.454 78 Y N 0.714 120.961 120.300 -0.088 0.000 2.528 78 Y HA 0.550 5.100 4.550 -0.000 0.000 0.335 78 Y C 0.071 175.763 175.900 -0.348 0.000 1.093 78 Y CA -0.967 57.035 58.100 -0.163 0.000 1.134 78 Y CB 1.968 40.371 38.460 -0.094 0.000 1.253 78 Y HN 0.165 nan 8.280 nan 0.000 0.478 79 V N 2.643 122.302 119.914 -0.425 0.000 2.733 79 V HA 0.448 4.568 4.120 -0.000 0.000 0.306 79 V C -0.750 174.934 176.094 -0.684 0.000 1.084 79 V CA -0.904 60.999 62.300 -0.661 0.000 0.905 79 V CB 1.637 33.122 31.823 -0.563 0.000 1.010 79 V HN 0.856 nan 8.190 nan 0.000 0.424 80 H N 2.382 121.362 119.070 -0.150 0.000 2.941 80 H HA 0.776 5.332 4.556 -0.000 0.000 0.344 80 H C -1.485 173.779 175.328 -0.107 0.000 1.235 80 H CA -0.889 55.098 56.048 -0.102 0.000 1.149 80 H CB 2.471 32.202 29.762 -0.052 0.000 1.885 80 H HN 0.370 nan 8.280 nan 0.000 0.558 81 V N 2.182 122.135 119.914 0.065 0.000 2.409 81 V HA 0.226 4.346 4.120 -0.000 0.000 0.291 81 V C 0.204 176.314 176.094 0.028 0.000 1.020 81 V CA -0.945 61.369 62.300 0.023 0.000 0.848 81 V CB 1.408 33.228 31.823 -0.004 0.000 0.990 81 V HN 0.665 nan 8.190 nan 0.000 0.430 82 R N 5.542 126.058 120.500 0.028 0.000 2.242 82 R HA 0.413 4.753 4.340 -0.000 0.000 0.334 82 R C -2.633 173.674 176.300 0.011 0.000 1.071 82 R CA -1.453 54.655 56.100 0.014 0.000 0.922 82 R CB 0.319 30.630 30.300 0.018 0.000 1.023 82 R HN 0.358 nan 8.270 nan 0.000 0.458 83 P HA 0.066 nan 4.420 nan 0.000 0.270 83 P C -0.814 176.490 177.300 0.006 0.000 1.223 83 P CA -0.200 62.903 63.100 0.005 0.000 0.785 83 P CB 0.680 32.380 31.700 -0.000 0.000 0.923 84 L N -2.696 118.532 121.223 0.008 0.000 2.948 84 L HA 0.857 5.197 4.340 -0.000 0.000 0.248 84 L C -1.563 175.313 176.870 0.010 0.000 0.977 84 L CA -0.987 53.858 54.840 0.008 0.000 1.002 84 L CB 0.576 42.642 42.059 0.011 0.000 1.519 84 L HN 0.662 nan 8.230 nan 0.000 0.422 85 A N 0.000 122.825 122.820 0.008 0.000 2.254 85 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 85 A CA 0.000 52.042 52.037 0.009 0.000 0.836 85 A CB 0.000 19.005 19.000 0.008 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486