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 1jri_1_M DATA FIRST_RESID 12 DATA SEQUENCE QRPLDALGNS LNSPVIIKLK GDREFRGVLK SFDLHMNLVL NDAEELEDGE DATA SEQUENCE VTRRLGTVLI RGDNIVYISR GKLA 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.000 12 Q C 0.000 176.005 176.000 0.009 0.000 0.000 12 Q CA 0.000 55.810 55.803 0.011 0.000 0.000 12 Q CB 0.000 28.748 28.738 0.017 0.000 0.000 13 R N 0.972 121.479 120.500 0.012 0.000 2.410 13 R HA 0.252 4.592 4.340 0.000 0.000 0.288 13 R C -1.672 174.633 176.300 0.008 0.000 1.051 13 R CA -1.561 54.544 56.100 0.009 0.000 1.021 13 R CB 0.517 30.823 30.300 0.011 0.000 1.032 13 R HN 0.313 nan 8.270 nan 0.000 0.481 14 P HA -0.315 nan 4.420 nan 0.000 0.222 14 P C 0.872 178.155 177.300 -0.027 0.000 1.147 14 P CA 1.680 64.769 63.100 -0.018 0.000 0.958 14 P CB 0.066 31.755 31.700 -0.019 0.000 0.788 15 L N -1.354 119.864 121.223 -0.007 0.000 2.079 15 L HA -0.214 4.126 4.340 0.000 0.000 0.210 15 L C 2.098 179.031 176.870 0.105 0.000 1.081 15 L CA 1.605 56.460 54.840 0.025 0.000 0.752 15 L CB -0.977 41.131 42.059 0.082 0.000 0.896 15 L HN 0.011 nan 8.230 nan 0.000 0.433 16 D N 0.077 120.528 120.400 0.084 0.000 2.117 16 D HA -0.144 4.496 4.640 0.000 0.000 0.197 16 D C 2.251 178.604 176.300 0.088 0.000 0.987 16 D CA 1.499 55.558 54.000 0.098 0.000 0.829 16 D CB -0.071 40.763 40.800 0.057 0.000 0.961 16 D HN 0.301 nan 8.370 nan 0.000 0.460 17 A N 0.987 123.831 122.820 0.040 0.000 1.940 17 A HA -0.140 4.181 4.320 0.000 0.000 0.219 17 A C 2.329 179.919 177.584 0.010 0.000 1.176 17 A CA 0.784 52.834 52.037 0.021 0.000 0.631 17 A CB -0.833 18.166 19.000 -0.002 0.000 0.814 17 A HN 0.244 nan 8.150 nan 0.000 0.446 18 L N -0.635 120.558 121.223 -0.051 0.000 2.081 18 L HA -0.228 4.112 4.340 0.000 0.000 0.212 18 L C 2.695 179.586 176.870 0.035 0.000 1.080 18 L CA 1.459 56.181 54.840 -0.196 0.000 0.754 18 L CB -0.842 40.778 42.059 -0.732 0.000 0.893 18 L HN 0.524 nan 8.230 nan 0.000 0.433 19 G N -0.055 108.914 108.800 0.282 0.000 2.505 19 G HA2 -0.338 3.622 3.960 0.000 0.000 0.220 19 G HA3 -0.338 3.622 3.960 0.000 0.000 0.220 19 G C 1.213 176.217 174.900 0.175 0.000 1.145 19 G CA 0.957 46.261 45.100 0.340 0.000 0.761 19 G HN 0.441 nan 8.290 nan 0.000 0.571 20 N N 0.796 119.558 118.700 0.103 0.000 2.513 20 N HA -0.059 4.681 4.740 0.000 0.000 0.187 20 N C 1.956 177.503 175.510 0.062 0.000 1.056 20 N CA 1.042 54.132 53.050 0.066 0.000 0.907 20 N CB -0.078 38.434 38.487 0.041 0.000 0.954 20 N HN 0.245 nan 8.380 nan 0.000 0.445 21 S N 0.155 115.899 115.700 0.073 0.000 2.517 21 S HA 0.215 4.685 4.470 0.000 0.000 0.214 21 S C 0.764 175.417 174.600 0.090 0.000 0.991 21 S CA -0.386 57.850 58.200 0.060 0.000 0.906 21 S CB 0.433 63.650 63.200 0.027 0.000 0.789 21 S HN 0.230 nan 8.310 nan 0.000 0.513 22 L N 3.303 124.609 121.223 0.139 0.000 2.660 22 L HA 0.008 4.348 4.340 0.000 0.000 0.272 22 L C 0.100 177.016 176.870 0.077 0.000 1.194 22 L CA 0.117 55.039 54.840 0.136 0.000 0.945 22 L CB -0.126 42.013 42.059 0.133 0.000 1.212 22 L HN 0.314 nan 8.230 nan 0.000 0.490 23 N N 0.946 119.686 118.700 0.067 0.000 2.990 23 N HA -0.147 4.593 4.740 0.000 0.000 0.247 23 N C -0.733 174.802 175.510 0.040 0.000 1.096 23 N CA 0.819 53.897 53.050 0.046 0.000 0.797 23 N CB -0.827 37.681 38.487 0.035 0.000 1.114 23 N HN 0.527 nan 8.380 nan 0.000 0.549 24 S N -0.120 115.607 115.700 0.045 0.000 2.595 24 S HA 0.677 5.147 4.470 0.000 0.000 0.281 24 S C -2.640 171.983 174.600 0.038 0.000 1.117 24 S CA -0.965 57.258 58.200 0.037 0.000 0.873 24 S CB 2.996 66.217 63.200 0.035 0.000 1.108 24 S HN -0.132 nan 8.310 nan 0.000 0.477 25 P HA 0.355 nan 4.420 nan 0.000 0.276 25 P C -1.031 176.291 177.300 0.037 0.000 1.230 25 P CA -0.329 62.793 63.100 0.036 0.000 0.776 25 P CB 0.573 32.292 31.700 0.032 0.000 0.888 26 V N 0.762 120.702 119.914 0.042 0.000 3.181 26 V HA 0.621 4.741 4.120 0.000 0.000 0.308 26 V C -0.926 175.201 176.094 0.055 0.000 1.214 26 V CA -1.005 61.321 62.300 0.044 0.000 1.053 26 V CB 2.237 34.079 31.823 0.031 0.000 1.069 26 V HN 0.260 nan 8.190 nan 0.000 0.441 27 I N 2.530 123.139 120.570 0.065 0.000 2.465 27 I HA 0.515 4.685 4.170 0.000 0.000 0.291 27 I C -1.107 175.033 176.117 0.039 0.000 1.014 27 I CA -0.697 60.644 61.300 0.068 0.000 1.093 27 I CB 2.063 40.117 38.000 0.089 0.000 1.267 27 I HN 0.443 nan 8.210 nan 0.000 0.431 28 I N 5.320 125.905 120.570 0.026 0.000 2.354 28 I HA 0.335 4.505 4.170 0.000 0.000 0.292 28 I C -0.163 175.885 176.117 -0.115 0.000 0.989 28 I CA -0.840 60.438 61.300 -0.036 0.000 1.188 28 I CB 1.350 39.369 38.000 0.032 0.000 1.342 28 I HN 0.443 nan 8.210 nan 0.000 0.457 29 K N 7.238 127.405 120.400 -0.389 0.000 2.339 29 K HA 0.609 4.929 4.320 0.000 0.000 0.264 29 K C -1.044 175.387 176.600 -0.283 0.000 0.986 29 K CA -0.270 55.734 56.287 -0.471 0.000 0.866 29 K CB 0.804 32.588 32.500 -1.193 0.000 1.103 29 K HN 0.516 nan 8.250 nan 0.000 0.441 30 L N 2.991 124.157 121.223 -0.095 0.000 2.400 30 L HA 0.465 4.805 4.340 0.000 0.000 0.264 30 L C 0.361 177.213 176.870 -0.030 0.000 1.061 30 L CA -1.178 53.641 54.840 -0.035 0.000 0.799 30 L CB 0.947 43.037 42.059 0.052 0.000 1.240 30 L HN 0.491 nan 8.230 nan 0.000 0.461 31 K N 0.581 120.975 120.400 -0.010 0.000 2.401 31 K HA 0.292 4.612 4.320 0.000 0.000 0.278 31 K C 0.704 177.309 176.600 0.009 0.000 1.018 31 K CA 0.705 56.992 56.287 0.001 0.000 0.981 31 K CB 0.491 32.995 32.500 0.006 0.000 0.933 31 K HN 0.902 nan 8.250 nan 0.000 0.477 32 G N 2.314 111.119 108.800 0.008 0.000 2.184 32 G HA2 -0.222 3.738 3.960 0.000 0.000 0.206 32 G HA3 -0.222 3.738 3.960 0.000 0.000 0.206 32 G C -0.031 174.871 174.900 0.003 0.000 0.995 32 G CA -0.025 45.080 45.100 0.009 0.000 0.651 32 G HN 0.801 nan 8.290 nan 0.000 0.511 33 D N -1.069 119.330 120.400 -0.003 0.000 3.028 33 D HA -0.137 4.503 4.640 0.000 0.000 0.207 33 D C 0.863 177.142 176.300 -0.034 0.000 1.100 33 D CA 1.446 55.439 54.000 -0.012 0.000 0.995 33 D CB -0.782 40.016 40.800 -0.003 0.000 1.108 33 D HN 0.668 nan 8.370 nan 0.000 0.421 34 R N 1.159 121.645 120.500 -0.023 0.000 2.590 34 R HA 0.356 4.696 4.340 0.000 0.000 0.274 34 R C 0.625 176.877 176.300 -0.081 0.000 1.061 34 R CA 0.362 56.429 56.100 -0.054 0.000 1.081 34 R CB 0.543 30.874 30.300 0.052 0.000 0.984 34 R HN 0.366 nan 8.270 nan 0.000 0.448 35 E N 2.056 122.119 120.200 -0.227 0.000 2.234 35 E HA 0.401 4.751 4.350 0.000 0.000 0.266 35 E C -1.346 175.030 176.600 -0.374 0.000 0.877 35 E CA -0.483 55.807 56.400 -0.184 0.000 0.758 35 E CB 0.989 30.613 29.700 -0.126 0.000 1.170 35 E HN 0.268 nan 8.360 nan 0.000 0.415 36 F N 2.135 122.054 119.950 -0.052 0.000 2.546 36 F HA 0.543 5.070 4.527 0.000 0.000 0.320 36 F C 0.195 175.982 175.800 -0.022 0.000 1.076 36 F CA -0.803 57.178 58.000 -0.032 0.000 0.928 36 F CB 2.007 40.988 39.000 -0.031 0.000 1.189 36 F HN 0.283 nan 8.300 nan 0.000 0.465 37 R N 0.957 121.549 120.500 0.153 0.000 2.599 37 R HA 0.829 5.169 4.340 0.000 0.000 0.295 37 R C -0.718 175.645 176.300 0.105 0.000 0.963 37 R CA -0.585 55.572 56.100 0.095 0.000 0.883 37 R CB 1.919 32.246 30.300 0.045 0.000 1.171 37 R HN 0.926 nan 8.270 nan 0.000 0.450 38 G N 0.979 109.826 108.800 0.080 0.000 2.328 38 G HA2 0.215 4.175 3.960 0.000 0.000 0.295 38 G HA3 0.215 4.175 3.960 0.000 0.000 0.295 38 G C -1.777 173.155 174.900 0.053 0.000 1.413 38 G CA -0.746 44.394 45.100 0.067 0.000 0.817 38 G HN 0.402 nan 8.290 nan 0.000 0.546 39 V N 0.967 120.908 119.914 0.046 0.000 2.432 39 V HA 0.394 4.514 4.120 0.000 0.000 0.271 39 V C 0.531 176.654 176.094 0.049 0.000 1.046 39 V CA -0.556 61.770 62.300 0.044 0.000 0.945 39 V CB 1.122 32.967 31.823 0.037 0.000 0.992 39 V HN 0.711 nan 8.190 nan 0.000 0.471 40 L N 6.750 128.009 121.223 0.059 0.000 2.462 40 L HA 0.258 4.598 4.340 0.000 0.000 0.272 40 L C 1.018 177.942 176.870 0.090 0.000 1.166 40 L CA 0.896 55.787 54.840 0.085 0.000 0.880 40 L CB 0.281 42.402 42.059 0.102 0.000 1.142 40 L HN 0.518 nan 8.230 nan 0.000 0.473 41 K N 1.913 122.365 120.400 0.087 0.000 2.474 41 K HA 0.313 4.633 4.320 0.000 0.000 0.204 41 K C -0.227 176.400 176.600 0.045 0.000 1.220 41 K CA 0.256 56.577 56.287 0.057 0.000 0.966 41 K CB 0.688 33.207 32.500 0.033 0.000 1.049 41 K HN 0.621 nan 8.250 nan 0.000 0.554 42 S N -0.167 115.583 115.700 0.084 0.000 2.580 42 S HA 0.561 5.031 4.470 0.000 0.000 0.281 42 S C -1.900 172.782 174.600 0.138 0.000 1.129 42 S CA -0.844 57.362 58.200 0.010 0.000 0.862 42 S CB 0.474 63.657 63.200 -0.028 0.000 1.090 42 S HN 0.123 nan 8.310 nan 0.000 0.451 43 F N 1.168 121.120 119.950 0.004 0.000 2.713 43 F HA 0.868 5.395 4.527 0.000 0.000 0.311 43 F C -1.063 174.745 175.800 0.013 0.000 1.141 43 F CA -0.853 57.152 58.000 0.008 0.000 0.939 43 F CB 0.630 39.634 39.000 0.007 0.000 1.325 43 F HN 0.576 nan 8.300 nan 0.000 0.453 44 D N 0.484 121.040 120.400 0.260 0.000 2.714 44 D HA 0.348 4.988 4.640 0.000 0.000 0.278 44 D C 0.590 177.007 176.300 0.195 0.000 1.102 44 D CA -0.824 53.263 54.000 0.145 0.000 1.108 44 D CB 0.761 41.637 40.800 0.126 0.000 1.444 44 D HN 0.658 nan 8.370 nan 0.000 0.568 45 L N -0.778 120.472 121.223 0.046 0.000 2.263 45 L HA -0.152 4.188 4.340 0.000 0.000 0.216 45 L C 1.472 178.251 176.870 -0.152 0.000 1.111 45 L CA 1.354 56.148 54.840 -0.078 0.000 0.773 45 L CB -0.889 41.040 42.059 -0.217 0.000 0.906 45 L HN 0.428 nan 8.230 nan 0.000 0.439 46 H N -1.510 117.599 119.070 0.065 0.000 2.539 46 H HA 0.176 4.732 4.556 0.000 0.000 0.269 46 H C 1.145 176.499 175.328 0.043 0.000 0.980 46 H CA 0.051 56.124 56.048 0.042 0.000 1.152 46 H CB 0.375 30.154 29.762 0.028 0.000 1.407 46 H HN 0.081 nan 8.280 nan 0.000 0.564 47 M N -0.010 119.686 119.600 0.161 0.000 2.939 47 M HA -0.252 4.228 4.480 0.000 0.000 0.202 47 M C -0.938 175.426 176.300 0.108 0.000 0.592 47 M CA 0.200 55.565 55.300 0.109 0.000 0.749 47 M CB -1.378 31.239 32.600 0.029 0.000 2.692 47 M HN 0.359 nan 8.290 nan 0.000 0.382 48 N N 1.289 120.074 118.700 0.141 0.000 2.492 48 N HA 0.496 5.236 4.740 0.000 0.000 0.262 48 N C -0.563 175.013 175.510 0.110 0.000 1.202 48 N CA -0.055 53.047 53.050 0.087 0.000 0.926 48 N CB 0.583 39.114 38.487 0.074 0.000 1.078 48 N HN 0.287 nan 8.380 nan 0.000 0.454 49 L N -1.008 120.253 121.223 0.064 0.000 2.403 49 L HA 0.808 5.148 4.340 0.000 0.000 0.253 49 L C -1.089 175.800 176.870 0.032 0.000 1.045 49 L CA -1.124 53.770 54.840 0.090 0.000 0.845 49 L CB 1.056 43.175 42.059 0.099 0.000 1.447 49 L HN 0.118 nan 8.230 nan 0.000 0.411 50 V N 1.705 121.648 119.914 0.048 0.000 2.540 50 V HA 0.611 4.731 4.120 0.000 0.000 0.302 50 V C -0.386 175.721 176.094 0.021 0.000 1.035 50 V CA -0.375 61.934 62.300 0.014 0.000 0.873 50 V CB 1.751 33.582 31.823 0.014 0.000 0.992 50 V HN 0.634 nan 8.190 nan 0.000 0.428 51 L N 4.008 125.230 121.223 -0.002 0.000 2.362 51 L HA 0.638 4.978 4.340 0.000 0.000 0.271 51 L C -0.562 176.317 176.870 0.016 0.000 1.002 51 L CA -0.679 54.169 54.840 0.014 0.000 0.818 51 L CB 2.277 44.342 42.059 0.009 0.000 1.298 51 L HN 0.539 nan 8.230 nan 0.000 0.420 52 N N 1.182 119.898 118.700 0.026 0.000 2.417 52 N HA 0.252 4.992 4.740 0.000 0.000 0.300 52 N C -0.644 174.886 175.510 0.033 0.000 1.102 52 N CA -0.343 52.722 53.050 0.025 0.000 0.886 52 N CB 1.371 39.871 38.487 0.023 0.000 1.203 52 N HN 0.506 nan 8.380 nan 0.000 0.496 53 D N -1.000 119.419 120.400 0.032 0.000 2.772 53 D HA -0.175 4.465 4.640 0.000 0.000 0.233 53 D C -0.498 175.833 176.300 0.051 0.000 1.143 53 D CA 0.598 54.620 54.000 0.036 0.000 0.700 53 D CB -1.112 39.706 40.800 0.031 0.000 1.076 53 D HN 0.592 nan 8.370 nan 0.000 0.430 54 A N 0.996 123.855 122.820 0.064 0.000 2.371 54 A HA 0.471 4.791 4.320 0.000 0.000 0.257 54 A C 0.738 178.398 177.584 0.128 0.000 1.089 54 A CA -0.003 52.099 52.037 0.109 0.000 0.794 54 A CB 0.720 19.788 19.000 0.115 0.000 1.029 54 A HN 0.275 nan 8.150 nan 0.000 0.488 55 E N 1.422 121.715 120.200 0.154 0.000 2.321 55 E HA 0.413 4.763 4.350 0.000 0.000 0.278 55 E C -1.158 175.447 176.600 0.008 0.000 0.902 55 E CA -0.726 55.725 56.400 0.085 0.000 0.758 55 E CB 1.398 31.117 29.700 0.032 0.000 1.213 55 E HN 0.648 nan 8.360 nan 0.000 0.426 56 E N 3.795 123.909 120.200 -0.145 0.000 2.227 56 E HA 0.321 4.671 4.350 0.000 0.000 0.282 56 E C -0.848 175.556 176.600 -0.326 0.000 1.015 56 E CA -0.519 55.549 56.400 -0.552 0.000 0.823 56 E CB 0.915 30.223 29.700 -0.653 0.000 1.081 56 E HN 0.436 nan 8.360 nan 0.000 0.396 57 L N 3.400 124.421 121.223 -0.337 0.000 2.352 57 L HA 0.520 4.860 4.340 0.000 0.000 0.269 57 L C -0.123 176.637 176.870 -0.183 0.000 1.034 57 L CA -0.581 54.147 54.840 -0.188 0.000 0.806 57 L CB 1.501 43.486 42.059 -0.124 0.000 1.244 57 L HN 0.631 nan 8.230 nan 0.000 0.447 58 E N 0.978 121.110 120.200 -0.114 0.000 2.448 58 E HA 0.184 4.534 4.350 0.000 0.000 0.288 58 E C -1.680 174.887 176.600 -0.055 0.000 0.936 58 E CA -0.454 55.893 56.400 -0.088 0.000 0.809 58 E CB 0.734 30.384 29.700 -0.084 0.000 1.408 58 E HN 0.657 nan 8.360 nan 0.000 0.393 59 D N 3.047 123.422 120.400 -0.043 0.000 2.760 59 D HA -0.177 4.463 4.640 0.000 0.000 0.244 59 D C 0.830 177.115 176.300 -0.024 0.000 1.123 59 D CA 1.734 55.719 54.000 -0.026 0.000 0.719 59 D CB -1.066 39.721 40.800 -0.022 0.000 1.045 59 D HN 0.911 nan 8.370 nan 0.000 0.426 60 G N -0.453 108.332 108.800 -0.025 0.000 2.196 60 G HA2 -0.382 3.578 3.960 0.000 0.000 0.268 60 G HA3 -0.382 3.578 3.960 0.000 0.000 0.268 60 G C 0.108 174.993 174.900 -0.025 0.000 0.975 60 G CA 0.813 45.901 45.100 -0.020 0.000 0.648 60 G HN 0.545 nan 8.290 nan 0.000 0.538 61 E N -0.136 120.043 120.200 -0.034 0.000 2.187 61 E HA 0.450 4.800 4.350 0.000 0.000 0.268 61 E C 0.113 176.684 176.600 -0.048 0.000 0.896 61 E CA -1.009 55.371 56.400 -0.034 0.000 0.766 61 E CB 2.503 32.187 29.700 -0.027 0.000 1.142 61 E HN 0.059 nan 8.360 nan 0.000 0.408 62 V N 3.618 123.507 119.914 -0.041 0.000 2.486 62 V HA -0.118 4.002 4.120 0.000 0.000 0.290 62 V C 1.199 177.263 176.094 -0.050 0.000 0.991 62 V CA 1.073 63.344 62.300 -0.048 0.000 1.142 62 V CB 0.069 31.876 31.823 -0.027 0.000 0.926 62 V HN 0.831 nan 8.190 nan 0.000 0.472 63 T N 5.256 119.765 114.554 -0.075 0.000 2.978 63 T HA 0.075 4.425 4.350 0.000 0.000 0.262 63 T C 0.679 175.354 174.700 -0.042 0.000 1.063 63 T CA 0.786 62.848 62.100 -0.064 0.000 1.140 63 T CB -0.011 68.802 68.868 -0.092 0.000 0.886 63 T HN 0.811 nan 8.240 nan 0.000 0.470 64 R N 0.274 120.751 120.500 -0.040 0.000 2.687 64 R HA 0.466 4.806 4.340 0.000 0.000 0.265 64 R C -1.989 174.320 176.300 0.014 0.000 1.048 64 R CA -0.901 55.196 56.100 -0.005 0.000 0.884 64 R CB 1.428 31.735 30.300 0.011 0.000 1.258 64 R HN 0.008 nan 8.270 nan 0.000 0.469 65 R N 1.664 122.180 120.500 0.027 0.000 2.338 65 R HA 0.448 4.788 4.340 0.000 0.000 0.317 65 R C 0.441 176.773 176.300 0.053 0.000 0.968 65 R CA -0.486 55.638 56.100 0.039 0.000 0.849 65 R CB 1.330 31.645 30.300 0.025 0.000 1.128 65 R HN 0.554 nan 8.270 nan 0.000 0.448 66 L N 1.850 123.118 121.223 0.075 0.000 2.858 66 L HA 0.283 4.623 4.340 0.000 0.000 0.251 66 L C 1.202 178.100 176.870 0.047 0.000 1.149 66 L CA 0.124 55.006 54.840 0.070 0.000 0.955 66 L CB 0.357 42.480 42.059 0.108 0.000 1.289 66 L HN 1.045 nan 8.230 nan 0.000 0.542 67 G N 0.891 109.717 108.800 0.043 0.000 2.531 67 G HA2 -0.296 3.664 3.960 0.000 0.000 0.274 67 G HA3 -0.296 3.664 3.960 0.000 0.000 0.274 67 G C 0.072 174.987 174.900 0.025 0.000 1.159 67 G CA 0.066 45.184 45.100 0.029 0.000 0.969 67 G HN 0.115 nan 8.290 nan 0.000 0.554 68 T N 0.826 115.388 114.554 0.013 0.000 2.780 68 T HA 0.518 4.868 4.350 0.000 0.000 0.294 68 T C -0.143 174.550 174.700 -0.012 0.000 0.949 68 T CA 0.547 62.649 62.100 0.003 0.000 1.074 68 T CB 1.471 70.339 68.868 0.000 0.000 0.910 68 T HN 1.467 nan 8.240 nan 0.000 0.501 69 V N 5.404 125.299 119.914 -0.031 0.000 2.789 69 V HA 0.733 4.853 4.120 0.000 0.000 0.311 69 V C -1.397 174.642 176.094 -0.092 0.000 1.073 69 V CA -1.123 61.132 62.300 -0.076 0.000 0.921 69 V CB 1.969 33.712 31.823 -0.133 0.000 1.009 69 V HN 0.713 nan 8.190 nan 0.000 0.426 70 L N 7.670 128.835 121.223 -0.096 0.000 2.287 70 L HA 0.673 5.013 4.340 0.000 0.000 0.287 70 L C -0.735 176.063 176.870 -0.120 0.000 1.022 70 L CA 0.139 54.929 54.840 -0.082 0.000 0.814 70 L CB 1.046 43.074 42.059 -0.051 0.000 1.217 70 L HN 0.605 nan 8.230 nan 0.000 0.420 71 I N 5.186 125.684 120.570 -0.119 0.000 2.377 71 I HA 0.443 4.613 4.170 0.000 0.000 0.293 71 I C 0.209 176.283 176.117 -0.072 0.000 0.987 71 I CA -0.759 60.458 61.300 -0.138 0.000 1.185 71 I CB 1.262 39.153 38.000 -0.181 0.000 1.341 71 I HN 0.518 nan 8.210 nan 0.000 0.455 72 R N 3.780 124.241 120.500 -0.065 0.000 2.298 72 R HA 0.176 4.516 4.340 0.000 0.000 0.310 72 R C 1.309 177.596 176.300 -0.022 0.000 1.068 72 R CA -0.101 55.978 56.100 -0.036 0.000 0.957 72 R CB 0.989 31.265 30.300 -0.040 0.000 1.003 72 R HN 0.931 nan 8.270 nan 0.000 0.454 73 G N 2.066 110.871 108.800 0.009 0.000 2.479 73 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 73 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 73 G C 1.014 175.923 174.900 0.015 0.000 1.115 73 G CA 0.557 45.670 45.100 0.021 0.000 0.757 73 G HN 0.601 nan 8.290 nan 0.000 0.560 74 D N 0.797 121.204 120.400 0.011 0.000 2.221 74 D HA -0.078 4.562 4.640 0.000 0.000 0.204 74 D C 1.948 178.249 176.300 0.001 0.000 0.982 74 D CA 0.744 54.749 54.000 0.008 0.000 0.857 74 D CB -0.112 40.687 40.800 -0.002 0.000 0.934 74 D HN 0.302 nan 8.370 nan 0.000 0.475 75 N N -0.381 118.313 118.700 -0.009 0.000 2.299 75 N HA 0.056 4.796 4.740 0.000 0.000 0.187 75 N C 0.324 175.823 175.510 -0.018 0.000 1.099 75 N CA -0.079 52.965 53.050 -0.011 0.000 0.867 75 N CB 1.064 39.543 38.487 -0.014 0.000 0.974 75 N HN 0.279 nan 8.380 nan 0.000 0.477 76 I N 1.131 121.687 120.570 -0.023 0.000 2.496 76 I HA -0.015 4.155 4.170 0.000 0.000 0.285 76 I C 1.411 177.510 176.117 -0.029 0.000 1.080 76 I CA -0.195 61.080 61.300 -0.041 0.000 1.404 76 I CB 1.479 39.455 38.000 -0.040 0.000 1.403 76 I HN -0.223 nan 8.210 nan 0.000 0.539 77 V N 6.653 126.528 119.914 -0.064 0.000 2.521 77 V HA 0.004 4.124 4.120 0.000 0.000 0.239 77 V C -0.221 175.924 176.094 0.085 0.000 1.053 77 V CA 0.879 63.179 62.300 0.001 0.000 1.073 77 V CB -0.045 31.774 31.823 -0.007 0.000 0.746 77 V HN 0.788 nan 8.190 nan 0.000 0.476 78 Y N -2.124 118.178 120.300 0.003 0.000 2.638 78 Y HA 0.779 5.329 4.550 0.000 0.000 0.335 78 Y C -1.320 174.575 175.900 -0.009 0.000 1.155 78 Y CA -2.239 55.857 58.100 -0.008 0.000 1.046 78 Y CB 1.125 39.581 38.460 -0.007 0.000 1.303 78 Y HN -0.033 nan 8.280 nan 0.000 0.460 79 I N 2.794 123.521 120.570 0.263 0.000 2.533 79 I HA 0.660 4.830 4.170 0.000 0.000 0.290 79 I C -0.848 175.389 176.117 0.199 0.000 1.056 79 I CA -0.649 60.740 61.300 0.149 0.000 1.057 79 I CB 2.379 40.387 38.000 0.013 0.000 1.240 79 I HN 0.862 nan 8.210 nan 0.000 0.423 80 S N 4.594 120.408 115.700 0.191 0.000 2.627 80 S HA 0.732 5.202 4.470 0.000 0.000 0.283 80 S C -0.794 173.850 174.600 0.074 0.000 1.127 80 S CA -1.132 57.139 58.200 0.117 0.000 0.863 80 S CB 2.003 65.275 63.200 0.120 0.000 1.121 80 S HN 0.462 nan 8.310 nan 0.000 0.479 81 R N 0.446 120.972 120.500 0.043 0.000 2.340 81 R HA 0.582 4.922 4.340 0.000 0.000 0.300 81 R C 0.801 177.123 176.300 0.036 0.000 1.069 81 R CA 0.472 56.593 56.100 0.034 0.000 0.984 81 R CB 0.700 31.013 30.300 0.021 0.000 1.003 81 R HN 0.918 nan 8.270 nan 0.000 0.459 82 G N 2.948 111.771 108.800 0.037 0.000 4.912 82 G HA2 0.068 4.028 3.960 0.000 0.000 0.307 82 G HA3 0.068 4.028 3.960 0.000 0.000 0.307 82 G C 0.273 175.189 174.900 0.026 0.000 1.381 82 G CA -0.455 44.665 45.100 0.034 0.000 1.057 82 G HN 0.333 nan 8.290 nan 0.000 0.593 83 K N 0.534 120.947 120.400 0.022 0.000 2.556 83 K HA -0.242 4.078 4.320 0.000 0.000 0.225 83 K C 1.854 178.464 176.600 0.017 0.000 0.681 83 K CA 1.702 58.000 56.287 0.018 0.000 0.867 83 K CB -0.523 31.986 32.500 0.014 0.000 0.310 83 K HN 0.440 nan 8.250 nan 0.000 1.030 84 L N -3.418 117.813 121.223 0.013 0.000 2.590 84 L HA -0.311 4.029 4.340 0.000 0.000 0.437 84 L C 0.517 177.394 176.870 0.011 0.000 0.699 84 L CA 1.227 56.074 54.840 0.012 0.000 3.223 84 L CB -1.328 40.738 42.059 0.013 0.000 0.615 84 L HN 0.633 nan 8.230 nan 0.000 0.771 85 A N 0.000 122.827 122.820 0.012 0.000 0.000 85 A HA 0.000 4.320 4.320 0.000 0.000 0.000 85 A CA 0.000 52.044 52.037 0.012 0.000 0.000 85 A CB 0.000 19.007 19.000 0.012 0.000 0.000 85 A HN 0.000 nan 8.150 nan 0.000 0.000