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 3ofr_1_X DATA FIRST_RESID 1 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.606 174.600 0.010 0.000 0.000 1 S CA 0.000 58.206 58.200 0.010 0.000 0.000 1 S CB 0.000 63.207 63.200 0.012 0.000 0.000 2 R N 1.687 122.191 120.500 0.006 0.000 2.710 2 R HA 0.236 4.576 4.340 0.000 0.000 0.301 2 R C -0.629 175.677 176.300 0.010 0.000 1.331 2 R CA 0.098 56.200 56.100 0.004 0.000 0.996 2 R CB -0.283 30.018 30.300 0.000 0.000 1.075 2 R HN 0.270 nan 8.270 nan 0.000 0.500 3 V N 3.202 123.124 119.914 0.013 0.000 2.655 3 V HA 0.031 4.151 4.120 0.000 0.000 0.301 3 V C -0.270 175.836 176.094 0.020 0.000 1.082 3 V CA -1.151 61.159 62.300 0.016 0.000 0.899 3 V CB 2.170 34.002 31.823 0.016 0.000 1.014 3 V HN 0.788 nan 8.190 nan 0.000 0.429 4 C N 5.480 124.791 119.300 0.019 0.000 2.624 4 C HA 0.147 4.607 4.460 0.000 0.000 0.397 4 C C 1.843 176.842 174.990 0.015 0.000 1.331 4 C CA -0.019 59.013 59.018 0.022 0.000 1.716 4 C CB -0.260 27.493 27.740 0.021 0.000 2.452 4 C HN 1.004 nan 8.230 nan 0.000 0.586 5 Q N 3.465 123.276 119.800 0.018 0.000 2.291 5 Q HA -0.130 4.210 4.340 0.000 0.000 0.206 5 Q C 1.957 177.949 176.000 -0.014 0.000 0.976 5 Q CA 1.405 57.214 55.803 0.010 0.000 0.875 5 Q CB 0.004 28.754 28.738 0.020 0.000 0.927 5 Q HN 0.871 nan 8.270 nan 0.000 0.450 6 V N 0.254 120.150 119.914 -0.029 0.000 2.795 6 V HA -0.071 4.049 4.120 0.000 0.000 0.243 6 V C 1.963 178.037 176.094 -0.033 0.000 1.069 6 V CA 1.858 64.126 62.300 -0.052 0.000 1.089 6 V CB 0.464 32.232 31.823 -0.093 0.000 0.756 6 V HN 0.519 nan 8.190 nan 0.000 0.471 7 T N -4.140 110.403 114.554 -0.018 0.000 3.001 7 T HA 0.371 4.721 4.350 0.000 0.000 0.251 7 T C 1.584 176.281 174.700 -0.006 0.000 1.040 7 T CA 1.066 63.158 62.100 -0.013 0.000 0.985 7 T CB 0.830 69.694 68.868 -0.007 0.000 1.011 7 T HN 1.317 nan 8.240 nan 0.000 0.509 8 G N 1.777 110.576 108.800 -0.001 0.000 2.195 8 G HA2 -0.239 3.721 3.960 0.000 0.000 0.246 8 G HA3 -0.239 3.721 3.960 0.000 0.000 0.246 8 G C -0.005 174.898 174.900 0.005 0.000 0.984 8 G CA -0.093 45.008 45.100 0.002 0.000 0.633 8 G HN 0.659 nan 8.290 nan 0.000 0.525 9 K N 1.577 121.982 120.400 0.007 0.000 2.430 9 K HA 0.331 4.651 4.320 0.000 0.000 0.280 9 K C 1.083 177.693 176.600 0.016 0.000 1.063 9 K CA 0.589 56.883 56.287 0.011 0.000 1.071 9 K CB 0.208 32.717 32.500 0.014 0.000 0.899 9 K HN 0.744 nan 8.250 nan 0.000 0.473 10 R N 2.875 123.386 120.500 0.018 0.000 3.029 10 R HA 0.562 4.902 4.340 0.000 0.000 0.239 10 R C -2.757 173.563 176.300 0.033 0.000 1.351 10 R CA -2.304 53.809 56.100 0.022 0.000 1.052 10 R CB -0.128 30.184 30.300 0.019 0.000 1.354 10 R HN 0.214 nan 8.270 nan 0.000 0.499 11 P HA 0.152 nan 4.420 nan 0.000 0.278 11 P C -0.846 176.500 177.300 0.076 0.000 1.238 11 P CA -0.637 62.502 63.100 0.064 0.000 0.794 11 P CB 1.166 32.896 31.700 0.050 0.000 0.955 12 V N -1.243 118.747 119.914 0.127 0.000 3.046 12 V HA 0.883 5.003 4.120 0.000 0.000 0.316 12 V C -0.175 176.064 176.094 0.242 0.000 1.104 12 V CA -0.834 61.547 62.300 0.134 0.000 1.006 12 V CB 1.602 33.469 31.823 0.073 0.000 1.058 12 V HN 0.656 nan 8.190 nan 0.000 0.440 13 T N -0.487 114.182 114.554 0.192 0.000 2.888 13 T HA 0.949 5.299 4.350 0.000 0.000 0.284 13 T C 0.082 174.945 174.700 0.272 0.000 1.017 13 T CA 0.061 62.281 62.100 0.199 0.000 1.022 13 T CB 1.424 70.352 68.868 0.099 0.000 1.013 13 T HN 1.771 nan 8.240 nan 0.000 0.465 14 G N 1.457 110.433 108.800 0.293 0.000 2.731 14 G HA2 0.553 4.513 3.960 0.000 0.000 0.309 14 G HA3 0.553 4.513 3.960 0.000 0.000 0.309 14 G C -1.419 173.571 174.900 0.151 0.000 1.273 14 G CA -0.905 44.384 45.100 0.315 0.000 0.798 14 G HN 0.739 nan 8.290 nan 0.000 0.509 15 N N -0.627 118.155 118.700 0.138 0.000 2.671 15 N HA 0.388 5.128 4.740 0.000 0.000 0.303 15 N C 0.329 175.859 175.510 0.033 0.000 1.277 15 N CA -0.733 52.353 53.050 0.061 0.000 0.933 15 N CB 1.469 39.990 38.487 0.057 0.000 1.190 15 N HN 0.411 nan 8.380 nan 0.000 0.600 16 N N 0.625 119.332 118.700 0.012 0.000 2.607 16 N HA 0.142 4.882 4.740 0.000 0.000 0.207 16 N C -0.655 174.874 175.510 0.031 0.000 1.040 16 N CA 0.429 53.479 53.050 -0.001 0.000 0.947 16 N CB 0.558 39.030 38.487 -0.025 0.000 1.293 16 N HN 0.378 nan 8.380 nan 0.000 0.446 17 R N 1.245 121.766 120.500 0.034 0.000 2.011 17 R HA -0.066 4.274 4.340 0.000 0.000 0.379 17 R C -0.179 176.166 176.300 0.076 0.000 1.107 17 R CA 0.131 56.262 56.100 0.051 0.000 0.754 17 R CB -2.215 28.118 30.300 0.055 0.000 2.460 17 R HN 0.426 nan 8.270 nan 0.000 0.482 18 S N 0.459 116.201 115.700 0.071 0.000 2.633 18 S HA 0.191 4.661 4.470 0.000 0.000 0.257 18 S C 1.249 175.976 174.600 0.212 0.000 1.265 18 S CA -0.307 57.955 58.200 0.103 0.000 0.980 18 S CB 0.608 63.831 63.200 0.038 0.000 1.017 18 S HN 0.562 nan 8.310 nan 0.000 0.577 19 H N 0.722 119.795 119.070 0.005 0.000 2.357 19 H HA 0.149 4.705 4.556 0.000 0.000 0.301 19 H C 2.274 177.605 175.328 0.005 0.000 1.082 19 H CA 1.556 57.607 56.048 0.005 0.000 1.342 19 H CB -1.210 28.554 29.762 0.004 0.000 1.389 19 H HN 0.767 nan 8.280 nan 0.000 0.511 20 A N 0.658 123.560 122.820 0.137 0.000 2.272 20 A HA -0.026 4.294 4.320 0.000 0.000 0.213 20 A C 1.297 178.914 177.584 0.054 0.000 1.183 20 A CA 0.678 52.758 52.037 0.070 0.000 0.719 20 A CB -0.811 18.214 19.000 0.042 0.000 0.771 20 A HN 0.550 nan 8.150 nan 0.000 0.484 21 L N -1.684 119.579 121.223 0.066 0.000 4.040 21 L HA -0.202 4.138 4.340 0.000 0.000 0.410 21 L C -0.711 176.181 176.870 0.037 0.000 1.187 21 L CA -0.069 54.800 54.840 0.047 0.000 0.956 21 L CB -1.726 40.352 42.059 0.033 0.000 2.022 21 L HN 0.527 nan 8.230 nan 0.000 0.897 22 N N 1.378 120.100 118.700 0.035 0.000 2.452 22 N HA 0.369 5.109 4.740 0.000 0.000 0.266 22 N C 0.474 175.997 175.510 0.023 0.000 1.175 22 N CA 0.788 53.852 53.050 0.024 0.000 0.945 22 N CB 1.120 39.617 38.487 0.016 0.000 1.063 22 N HN 0.335 nan 8.380 nan 0.000 0.472 23 A N 2.447 125.279 122.820 0.020 0.000 2.409 23 A HA 0.470 4.790 4.320 0.000 0.000 0.262 23 A C 0.261 177.853 177.584 0.012 0.000 1.113 23 A CA -0.223 51.826 52.037 0.020 0.000 0.790 23 A CB 0.049 19.062 19.000 0.021 0.000 1.046 23 A HN 0.624 nan 8.150 nan 0.000 0.496 24 T N 1.034 115.593 114.554 0.008 0.000 2.991 24 T HA 0.413 4.763 4.350 0.000 0.000 0.303 24 T C -0.600 174.096 174.700 -0.006 0.000 1.015 24 T CA -1.103 60.996 62.100 -0.002 0.000 1.007 24 T CB 1.166 70.028 68.868 -0.010 0.000 1.034 24 T HN 0.494 nan 8.240 nan 0.000 0.446 25 K N 2.580 122.978 120.400 -0.004 0.000 2.489 25 K HA 0.284 4.604 4.320 0.000 0.000 0.278 25 K C 0.531 177.113 176.600 -0.030 0.000 1.000 25 K CA 0.163 56.447 56.287 -0.004 0.000 1.012 25 K CB 0.644 33.145 32.500 0.001 0.000 0.903 25 K HN 0.913 nan 8.250 nan 0.000 0.485 26 R N 1.309 121.781 120.500 -0.046 0.000 3.003 26 R HA 0.599 4.939 4.340 0.000 0.000 0.251 26 R C -0.680 175.555 176.300 -0.108 0.000 1.265 26 R CA -0.944 55.087 56.100 -0.114 0.000 1.026 26 R CB 1.005 31.174 30.300 -0.218 0.000 1.307 26 R HN 0.372 nan 8.270 nan 0.000 0.475 27 R N -0.332 120.058 120.500 -0.184 0.000 2.628 27 R HA 0.499 4.839 4.340 0.000 0.000 0.288 27 R C -1.345 174.824 176.300 -0.217 0.000 0.980 27 R CA -0.633 55.411 56.100 -0.093 0.000 0.891 27 R CB 1.518 31.796 30.300 -0.037 0.000 1.188 27 R HN 0.417 nan 8.270 nan 0.000 0.450 28 F N 4.294 124.246 119.950 0.002 0.000 2.422 28 F HA 0.507 5.034 4.527 0.000 0.000 0.333 28 F C 0.233 176.033 175.800 0.001 0.000 1.095 28 F CA -0.782 57.220 58.000 0.003 0.000 1.038 28 F CB 1.280 40.283 39.000 0.005 0.000 1.156 28 F HN 0.169 nan 8.300 nan 0.000 0.483 29 L N 0.678 121.993 121.223 0.153 0.000 2.393 29 L HA 0.811 5.151 4.340 0.000 0.000 0.260 29 L C -2.969 173.943 176.870 0.069 0.000 1.002 29 L CA -2.423 52.471 54.840 0.090 0.000 0.818 29 L CB 1.551 43.634 42.059 0.041 0.000 1.369 29 L HN 0.251 nan 8.230 nan 0.000 0.412 30 P HA 0.125 nan 4.420 nan 0.000 0.271 30 P C -0.654 176.653 177.300 0.013 0.000 1.216 30 P CA -0.151 62.970 63.100 0.036 0.000 0.771 30 P CB 0.333 32.048 31.700 0.026 0.000 0.864 31 N N 3.155 121.875 118.700 0.034 0.000 2.416 31 N HA 0.021 4.762 4.740 0.000 0.000 0.291 31 N C -0.865 174.635 175.510 -0.017 0.000 1.257 31 N CA 0.374 53.441 53.050 0.027 0.000 1.043 31 N CB -0.758 37.808 38.487 0.131 0.000 1.441 31 N HN 0.180 nan 8.380 nan 0.000 0.490 32 L N 2.791 123.890 121.223 -0.206 0.000 2.375 32 L HA 0.380 4.720 4.340 0.000 0.000 0.268 32 L C 1.332 177.892 176.870 -0.517 0.000 1.058 32 L CA -0.127 54.602 54.840 -0.184 0.000 0.803 32 L CB 1.220 43.221 42.059 -0.097 0.000 1.212 32 L HN 0.521 nan 8.230 nan 0.000 0.451 33 H N -0.726 118.386 119.070 0.071 0.000 3.429 33 H HA 0.079 4.635 4.556 0.000 0.000 0.230 33 H C -0.022 175.358 175.328 0.087 0.000 0.948 33 H CA 0.803 56.896 56.048 0.075 0.000 1.035 33 H CB 0.638 30.449 29.762 0.083 0.000 1.350 33 H HN 0.613 nan 8.280 nan 0.000 0.600 34 S N 1.723 117.555 115.700 0.221 0.000 3.312 34 S HA -0.218 4.252 4.470 0.000 0.000 0.667 34 S C -0.765 173.947 174.600 0.186 0.000 0.777 34 S CA 0.397 58.712 58.200 0.191 0.000 1.365 34 S CB -1.480 61.785 63.200 0.109 0.000 1.146 34 S HN 0.679 nan 8.310 nan 0.000 0.726 35 H N 4.185 123.327 119.070 0.120 0.000 2.797 35 H HA 0.510 5.067 4.556 0.000 0.000 0.372 35 H C -0.061 175.187 175.328 -0.134 0.000 1.168 35 H CA -1.078 54.906 56.048 -0.106 0.000 1.163 35 H CB 1.422 30.968 29.762 -0.360 0.000 1.778 35 H HN 0.771 nan 8.280 nan 0.000 0.551 36 R N 3.634 123.776 120.500 -0.596 0.000 2.296 36 R HA 0.158 4.498 4.340 0.000 0.000 0.327 36 R C -0.867 175.221 176.300 -0.354 0.000 1.137 36 R CA -0.369 55.476 56.100 -0.426 0.000 1.020 36 R CB -0.097 29.806 30.300 -0.662 0.000 1.110 36 R HN 0.213 nan 8.270 nan 0.000 0.499 37 F N 2.341 122.354 119.950 0.104 0.000 2.404 37 F HA 0.187 4.714 4.527 0.000 0.000 0.345 37 F C 0.613 176.668 175.800 0.425 0.000 1.110 37 F CA -0.527 57.608 58.000 0.224 0.000 1.130 37 F CB 0.884 39.970 39.000 0.143 0.000 1.129 37 F HN 0.402 nan 8.300 nan 0.000 0.500 38 W N 5.871 127.484 121.300 0.523 0.000 2.335 38 W HA 0.386 5.046 4.660 -0.000 0.000 0.306 38 W C -0.067 176.637 176.519 0.309 0.000 1.216 38 W CA -0.784 56.940 57.345 0.632 0.000 1.237 38 W CB 1.294 31.117 29.460 0.605 0.000 1.243 38 W HN 0.498 nan 8.180 nan 0.000 0.493 39 V N 3.120 122.665 119.914 -0.614 0.000 2.341 39 V HA -0.097 4.023 4.120 0.000 0.000 0.240 39 V C 1.597 177.243 176.094 -0.748 0.000 1.035 39 V CA 2.016 63.996 62.300 -0.533 0.000 1.033 39 V CB -0.808 30.797 31.823 -0.362 0.000 0.678 39 V HN 0.852 nan 8.190 nan 0.000 0.464 40 E N 0.257 119.705 120.200 -1.253 0.000 4.795 40 E HA -0.452 3.898 4.350 0.000 0.000 0.162 40 E C 1.641 178.092 176.600 -0.249 0.000 1.142 40 E CA 1.407 57.461 56.400 -0.575 0.000 2.419 40 E CB -1.953 27.743 29.700 -0.006 0.000 1.740 40 E HN 0.567 nan 8.360 nan 0.000 0.493 41 S N 0.015 115.594 115.700 -0.201 0.000 2.462 41 S HA -0.200 4.270 4.470 0.000 0.000 0.243 41 S C 1.294 175.822 174.600 -0.119 0.000 1.003 41 S CA 2.042 60.174 58.200 -0.114 0.000 0.970 41 S CB -0.200 62.946 63.200 -0.091 0.000 0.762 41 S HN 0.496 nan 8.310 nan 0.000 0.510 42 E N -0.830 119.248 120.200 -0.204 0.000 2.641 42 E HA 0.253 4.603 4.350 0.000 0.000 0.224 42 E C -0.351 176.116 176.600 -0.221 0.000 0.951 42 E CA -0.250 56.054 56.400 -0.160 0.000 1.102 42 E CB 0.562 30.197 29.700 -0.110 0.000 1.091 42 E HN 0.179 nan 8.360 nan 0.000 0.507 43 K N 1.360 121.550 120.400 -0.351 0.000 3.490 43 K HA -0.229 4.091 4.320 0.000 0.000 0.273 43 K C -0.593 175.814 176.600 -0.322 0.000 0.916 43 K CA 0.748 56.859 56.287 -0.294 0.000 0.718 43 K CB -0.989 31.515 32.500 0.007 0.000 1.477 43 K HN 0.231 nan 8.250 nan 0.000 0.452 44 R N -0.577 119.468 120.500 -0.758 0.000 2.747 44 R HA 0.480 4.820 4.340 0.000 0.000 0.272 44 R C -1.364 174.771 176.300 -0.274 0.000 1.032 44 R CA -0.822 55.093 56.100 -0.308 0.000 0.896 44 R CB 0.915 31.150 30.300 -0.109 0.000 1.253 44 R HN 0.043 nan 8.270 nan 0.000 0.461 45 F N 2.789 122.816 119.950 0.128 0.000 2.347 45 F HA 0.294 4.821 4.527 -0.000 0.000 0.366 45 F C 0.158 176.040 175.800 0.138 0.000 1.107 45 F CA -1.130 56.983 58.000 0.189 0.000 1.058 45 F CB 1.970 41.124 39.000 0.256 0.000 1.236 45 F HN 0.211 nan 8.300 nan 0.000 0.456 46 V N 1.227 121.350 119.914 0.349 0.000 2.461 46 V HA 0.381 4.501 4.120 0.000 0.000 0.275 46 V C 0.118 176.389 176.094 0.296 0.000 1.047 46 V CA -0.421 62.044 62.300 0.276 0.000 0.955 46 V CB 1.127 33.070 31.823 0.201 0.000 0.988 46 V HN 0.727 nan 8.190 nan 0.000 0.471 47 T N 6.368 121.068 114.554 0.243 0.000 2.821 47 T HA 0.613 4.963 4.350 0.000 0.000 0.307 47 T C -0.512 174.326 174.700 0.229 0.000 1.034 47 T CA -0.452 61.789 62.100 0.235 0.000 0.953 47 T CB -0.039 68.903 68.868 0.124 0.000 0.968 47 T HN 0.618 nan 8.240 nan 0.000 0.462 48 L N 3.707 125.110 121.223 0.299 0.000 2.399 48 L HA 0.601 4.941 4.340 0.000 0.000 0.265 48 L C 0.866 177.866 176.870 0.217 0.000 1.089 48 L CA -1.143 53.812 54.840 0.190 0.000 0.802 48 L CB 1.040 43.131 42.059 0.054 0.000 1.180 48 L HN 0.512 nan 8.230 nan 0.000 0.454 49 R N 1.521 122.105 120.500 0.140 0.000 2.215 49 R HA 0.561 4.901 4.340 0.000 0.000 0.337 49 R C -1.471 174.901 176.300 0.119 0.000 1.010 49 R CA -0.295 55.881 56.100 0.127 0.000 0.871 49 R CB 0.775 31.122 30.300 0.079 0.000 1.134 49 R HN 0.444 nan 8.270 nan 0.000 0.477 50 V N 2.566 122.582 119.914 0.170 0.000 3.046 50 V HA 0.398 4.518 4.120 0.000 0.000 0.316 50 V C -0.311 175.871 176.094 0.148 0.000 1.104 50 V CA -0.817 61.573 62.300 0.149 0.000 1.006 50 V CB 2.361 34.306 31.823 0.203 0.000 1.058 50 V HN 0.906 nan 8.190 nan 0.000 0.440 51 S N 2.034 117.800 115.700 0.110 0.000 2.480 51 S HA 0.727 5.197 4.470 0.000 0.000 0.286 51 S C 0.079 174.758 174.600 0.131 0.000 1.180 51 S CA -0.196 58.076 58.200 0.120 0.000 1.075 51 S CB 1.354 64.596 63.200 0.070 0.000 0.996 51 S HN 1.453 nan 8.310 nan 0.000 0.487 52 A N 2.911 125.834 122.820 0.172 0.000 2.573 52 A HA 0.381 4.701 4.320 0.000 0.000 0.250 52 A C 1.205 178.829 177.584 0.068 0.000 1.049 52 A CA 0.408 52.504 52.037 0.097 0.000 0.767 52 A CB -0.363 18.686 19.000 0.082 0.000 0.965 52 A HN 1.143 nan 8.150 nan 0.000 0.514 53 K N 1.108 121.534 120.400 0.043 0.000 4.232 53 K HA -0.159 4.161 4.320 0.000 0.000 0.452 53 K C 1.515 178.125 176.600 0.017 0.000 0.364 53 K CA 2.107 58.410 56.287 0.026 0.000 1.972 53 K CB -1.710 30.807 32.500 0.028 0.000 0.506 53 K HN 1.233 nan 8.250 nan 0.000 0.498 54 G N 2.120 110.934 108.800 0.023 0.000 2.476 54 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 54 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 54 G C 1.729 176.628 174.900 -0.003 0.000 1.164 54 G CA 1.799 46.900 45.100 0.001 0.000 0.768 54 G HN 0.391 nan 8.290 nan 0.000 0.560 55 M N -0.140 119.487 119.600 0.046 0.000 2.159 55 M HA -0.041 4.439 4.480 0.000 0.000 0.263 55 M C 2.823 179.143 176.300 0.033 0.000 1.063 55 M CA 1.193 56.538 55.300 0.076 0.000 1.110 55 M CB -0.207 32.438 32.600 0.075 0.000 1.374 55 M HN 0.174 nan 8.290 nan 0.000 0.411 56 R N -0.526 119.983 120.500 0.016 0.000 2.092 56 R HA -0.067 4.273 4.340 0.000 0.000 0.231 56 R C 2.127 178.423 176.300 -0.005 0.000 1.119 56 R CA 1.203 57.307 56.100 0.006 0.000 0.970 56 R CB -0.705 29.598 30.300 0.005 0.000 0.864 56 R HN 0.273 nan 8.270 nan 0.000 0.440 57 V N 1.508 121.413 119.914 -0.016 0.000 2.287 57 V HA -0.245 3.875 4.120 0.000 0.000 0.248 57 V C 2.252 178.317 176.094 -0.048 0.000 1.053 57 V CA 1.572 63.853 62.300 -0.032 0.000 1.027 57 V CB -0.397 31.402 31.823 -0.040 0.000 0.646 57 V HN 0.128 nan 8.190 nan 0.000 0.447 58 I N 0.506 121.034 120.570 -0.069 0.000 2.179 58 I HA -0.194 3.976 4.170 0.000 0.000 0.242 58 I C 2.120 178.220 176.117 -0.029 0.000 1.088 58 I CA 1.439 62.680 61.300 -0.098 0.000 1.357 58 I CB -0.929 36.956 38.000 -0.192 0.000 1.051 58 I HN 0.306 nan 8.210 nan 0.000 0.409 59 D N 0.257 120.662 120.400 0.008 0.000 2.182 59 D HA -0.198 4.442 4.640 0.000 0.000 0.201 59 D C 2.041 178.346 176.300 0.008 0.000 0.986 59 D CA 1.084 55.097 54.000 0.023 0.000 0.847 59 D CB -0.015 40.798 40.800 0.022 0.000 0.942 59 D HN 0.383 nan 8.370 nan 0.000 0.467 60 K N 0.711 121.108 120.400 -0.005 0.000 2.564 60 K HA 0.001 4.321 4.320 0.000 0.000 0.204 60 K C 1.772 178.364 176.600 -0.014 0.000 1.073 60 K CA -0.067 56.216 56.287 -0.007 0.000 1.137 60 K CB 0.069 32.563 32.500 -0.010 0.000 1.490 60 K HN -0.266 nan 8.250 nan 0.000 0.466 61 K N -0.104 120.283 120.400 -0.023 0.000 2.137 61 K HA -0.217 4.103 4.320 0.000 0.000 0.216 61 K C 0.436 177.017 176.600 -0.032 0.000 1.052 61 K CA 1.631 57.900 56.287 -0.030 0.000 0.939 61 K CB -0.496 31.979 32.500 -0.041 0.000 0.724 61 K HN 0.714 nan 8.250 nan 0.000 0.465 62 G N -1.009 107.768 108.800 -0.039 0.000 2.906 62 G HA2 -0.143 3.817 3.960 0.000 0.000 0.686 62 G HA3 -0.143 3.817 3.960 0.000 0.000 0.686 62 G C 0.365 175.222 174.900 -0.072 0.000 1.170 62 G CA -0.360 44.718 45.100 -0.037 0.000 0.775 62 G HN 0.084 nan 8.290 nan 0.000 0.630 63 I N 0.717 121.243 120.570 -0.074 0.000 2.127 63 I HA -0.169 4.001 4.170 0.000 0.000 0.241 63 I C 2.329 178.351 176.117 -0.158 0.000 1.075 63 I CA 1.585 62.802 61.300 -0.138 0.000 1.334 63 I CB -0.315 37.633 38.000 -0.087 0.000 1.040 63 I HN 0.542 nan 8.210 nan 0.000 0.405 64 D N 0.878 121.212 120.400 -0.111 0.000 2.228 64 D HA -0.141 4.499 4.640 0.000 0.000 0.203 64 D C 2.220 178.460 176.300 -0.101 0.000 0.988 64 D CA 1.996 55.931 54.000 -0.109 0.000 0.864 64 D CB -0.065 40.694 40.800 -0.068 0.000 0.928 64 D HN 0.469 nan 8.370 nan 0.000 0.469 65 T N -0.525 113.976 114.554 -0.088 0.000 2.937 65 T HA -0.022 4.328 4.350 0.000 0.000 0.260 65 T C 2.337 176.982 174.700 -0.092 0.000 1.051 65 T CA 0.343 62.400 62.100 -0.072 0.000 1.141 65 T CB -0.283 68.553 68.868 -0.054 0.000 0.879 65 T HN -0.038 nan 8.240 nan 0.000 0.459 66 V N 1.958 121.794 119.914 -0.129 0.000 2.270 66 V HA -0.067 4.053 4.120 0.000 0.000 0.245 66 V C 2.580 178.566 176.094 -0.182 0.000 1.043 66 V CA 1.338 63.547 62.300 -0.152 0.000 1.014 66 V CB -0.841 30.858 31.823 -0.206 0.000 0.645 66 V HN 0.402 nan 8.190 nan 0.000 0.447 67 L N 0.037 121.093 121.223 -0.278 0.000 2.261 67 L HA -0.214 4.126 4.340 0.000 0.000 0.216 67 L C 2.681 179.463 176.870 -0.146 0.000 1.114 67 L CA 1.241 55.830 54.840 -0.418 0.000 0.777 67 L CB -0.797 40.847 42.059 -0.692 0.000 0.910 67 L HN 0.413 nan 8.230 nan 0.000 0.440 68 A N 0.274 123.040 122.820 -0.090 0.000 1.841 68 A HA -0.177 4.143 4.320 0.000 0.000 0.216 68 A C 1.247 178.835 177.584 0.007 0.000 1.199 68 A CA 1.029 53.054 52.037 -0.019 0.000 0.621 68 A CB -0.530 18.452 19.000 -0.030 0.000 0.835 68 A HN 0.458 nan 8.150 nan 0.000 0.445 69 E N -0.900 119.290 120.200 -0.016 0.000 2.563 69 E HA 0.278 4.628 4.350 0.000 0.000 0.260 69 E C 0.854 177.468 176.600 0.024 0.000 1.391 69 E CA 0.246 56.645 56.400 -0.003 0.000 1.079 69 E CB 0.062 29.748 29.700 -0.022 0.000 0.984 69 E HN 0.401 nan 8.360 nan 0.000 0.563 70 L N -2.309 118.932 121.223 0.031 0.000 3.519 70 L HA -0.477 3.863 4.340 0.000 0.000 0.056 70 L C 2.209 179.135 176.870 0.093 0.000 4.396 70 L CA 2.160 57.043 54.840 0.070 0.000 0.548 70 L CB -1.508 40.622 42.059 0.118 0.000 3.530 70 L HN 0.621 nan 8.230 nan 0.000 0.816 71 R N 1.052 121.644 120.500 0.153 0.000 2.083 71 R HA -0.090 4.250 4.340 0.000 0.000 0.237 71 R C 2.254 178.586 176.300 0.054 0.000 1.137 71 R CA 2.184 58.350 56.100 0.111 0.000 0.951 71 R CB -0.363 30.046 30.300 0.181 0.000 0.851 71 R HN 0.583 nan 8.270 nan 0.000 0.434 72 A N 0.801 123.650 122.820 0.048 0.000 2.076 72 A HA -0.191 4.129 4.320 0.000 0.000 0.220 72 A C 2.030 179.624 177.584 0.017 0.000 1.160 72 A CA 1.697 53.749 52.037 0.024 0.000 0.653 72 A CB -0.470 18.540 19.000 0.016 0.000 0.801 72 A HN 0.527 nan 8.150 nan 0.000 0.455 73 R N -2.265 118.248 120.500 0.022 0.000 2.508 73 R HA 0.359 4.699 4.340 0.000 0.000 0.300 73 R C 1.068 177.377 176.300 0.014 0.000 0.970 73 R CA 0.992 57.101 56.100 0.015 0.000 1.102 73 R CB -0.083 30.225 30.300 0.013 0.000 1.246 73 R HN 0.648 nan 8.270 nan 0.000 0.539 74 G N 0.624 109.433 108.800 0.015 0.000 2.284 74 G HA2 -0.288 3.672 3.960 0.000 0.000 0.230 74 G HA3 -0.288 3.672 3.960 0.000 0.000 0.230 74 G C -0.149 174.755 174.900 0.006 0.000 1.021 74 G CA 0.142 45.245 45.100 0.005 0.000 0.619 74 G HN 0.435 nan 8.290 nan 0.000 0.510 75 E N 1.544 121.759 120.200 0.025 0.000 2.458 75 E HA 0.151 4.501 4.350 0.000 0.000 0.264 75 E C 1.639 178.254 176.600 0.026 0.000 1.097 75 E CA 0.778 57.199 56.400 0.035 0.000 0.973 75 E CB 0.404 30.139 29.700 0.059 0.000 0.963 75 E HN 0.696 nan 8.360 nan 0.000 0.451 76 K N 2.420 122.833 120.400 0.021 0.000 1.975 76 K HA -0.181 4.139 4.320 0.000 0.000 0.217 76 K C 0.855 177.415 176.600 -0.067 0.000 1.037 76 K CA 0.800 57.070 56.287 -0.028 0.000 0.971 76 K CB -0.788 31.711 32.500 -0.001 0.000 0.749 76 K HN 0.632 nan 8.250 nan 0.000 0.444 77 Y N 0.000 120.304 120.300 0.006 0.000 0.000 77 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 77 Y CA 0.000 58.106 58.100 0.010 0.000 0.000 77 Y CB 0.000 38.457 38.460 -0.006 0.000 0.000 77 Y HN 0.000 nan 8.280 nan 0.000 0.000