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 2zdj_1_B DATA FIRST_RESID 2 DATA SEQUENCE KXRKLVKDFG DDYTLIQDSQ EVKAILEYIG SEEEPHALFV KVGDGDYEEV DATA SEQUENCE WGIDSFVPYN FLEAYRLK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.716 176.600 0.194 0.000 0.988 2 K CA 0.000 56.377 56.287 0.150 0.000 0.838 2 K CB 0.000 32.605 32.500 0.174 0.000 1.064 5 K N 2.546 123.002 120.400 0.095 0.000 2.557 5 K HA 0.404 4.725 4.320 0.002 0.000 0.257 5 K C -0.910 175.519 176.600 -0.286 0.000 0.933 5 K CA -0.648 55.462 56.287 -0.295 0.000 0.820 5 K CB 1.615 33.569 32.500 -0.911 0.000 1.330 5 K HN 0.485 nan 8.250 nan 0.000 0.432 6 L N 4.203 125.272 121.223 -0.257 0.000 2.456 6 L HA 0.076 4.417 4.340 0.002 0.000 0.272 6 L C 1.674 178.402 176.870 -0.237 0.000 1.189 6 L CA -0.499 54.244 54.840 -0.162 0.000 0.846 6 L CB 0.870 42.867 42.059 -0.103 0.000 1.111 6 L HN 0.574 nan 8.230 nan 0.000 0.475 7 V N 2.603 122.438 119.914 -0.132 0.000 2.380 7 V HA -0.307 3.815 4.120 0.002 0.000 0.251 7 V C 2.388 178.401 176.094 -0.135 0.000 1.063 7 V CA 2.404 64.605 62.300 -0.165 0.000 1.055 7 V CB -0.846 30.880 31.823 -0.161 0.000 0.657 7 V HN 0.978 nan 8.190 nan 0.000 0.455 8 K N -0.075 120.253 120.400 -0.121 0.000 2.280 8 K HA -0.169 4.152 4.320 0.002 0.000 0.202 8 K C 1.092 177.606 176.600 -0.142 0.000 1.047 8 K CA 1.807 58.038 56.287 -0.094 0.000 0.942 8 K CB -0.261 32.208 32.500 -0.053 0.000 0.739 8 K HN 0.391 nan 8.250 nan 0.000 0.457 9 D N 0.283 120.520 120.400 -0.271 0.000 2.339 9 D HA 0.042 4.684 4.640 0.002 0.000 0.217 9 D C -0.535 175.490 176.300 -0.459 0.000 1.050 9 D CA 0.180 53.976 54.000 -0.340 0.000 0.856 9 D CB -0.030 40.536 40.800 -0.390 0.000 0.922 9 D HN 0.115 nan 8.370 nan 0.000 0.518 10 F N 1.592 121.280 119.950 -0.436 0.000 2.466 10 F HA 0.331 4.859 4.527 0.002 0.000 0.363 10 F C 1.628 177.363 175.800 -0.109 0.000 1.109 10 F CA -0.434 57.274 58.000 -0.488 0.000 1.161 10 F CB 0.863 39.355 39.000 -0.847 0.000 1.117 10 F HN -0.215 nan 8.300 nan 0.000 0.539 11 G N 2.115 111.048 108.800 0.222 0.000 2.535 11 G HA2 0.060 4.021 3.960 0.002 0.000 0.282 11 G HA3 0.060 4.021 3.960 0.002 0.000 0.282 11 G C 0.229 175.272 174.900 0.239 0.000 1.350 11 G CA -0.526 44.682 45.100 0.180 0.000 1.039 11 G HN 0.532 nan 8.290 nan 0.000 0.509 12 D N -0.236 120.245 120.400 0.135 0.000 2.378 12 D HA -0.010 4.632 4.640 0.002 0.000 0.227 12 D C 1.684 178.037 176.300 0.087 0.000 1.012 12 D CA 0.703 54.768 54.000 0.108 0.000 0.905 12 D CB 0.214 41.049 40.800 0.058 0.000 0.895 12 D HN 0.489 nan 8.370 nan 0.000 0.532 13 D N -0.817 119.624 120.400 0.069 0.000 2.349 13 D HA -0.139 4.503 4.640 0.002 0.000 0.224 13 D C 0.065 176.284 176.300 -0.135 0.000 1.029 13 D CA 0.085 54.047 54.000 -0.064 0.000 0.879 13 D CB -0.126 40.584 40.800 -0.149 0.000 0.906 13 D HN 0.196 nan 8.370 nan 0.000 0.528 14 Y N 0.193 120.568 120.300 0.124 0.000 2.528 14 Y HA 0.475 5.027 4.550 0.003 0.000 0.335 14 Y C 0.478 176.446 175.900 0.112 0.000 1.093 14 Y CA -0.723 57.475 58.100 0.164 0.000 1.134 14 Y CB 2.307 40.924 38.460 0.262 0.000 1.253 14 Y HN -0.334 nan 8.280 nan 0.000 0.478 15 T N 2.980 117.690 114.554 0.260 0.000 2.886 15 T HA 0.375 4.727 4.350 0.002 0.000 0.292 15 T C -1.432 173.227 174.700 -0.069 0.000 1.012 15 T CA -0.639 61.513 62.100 0.086 0.000 0.982 15 T CB 1.326 70.226 68.868 0.054 0.000 1.018 15 T HN 0.419 nan 8.240 nan 0.000 0.451 16 L N 4.458 125.544 121.223 -0.229 0.000 2.305 16 L HA 0.558 4.899 4.340 0.002 0.000 0.281 16 L C -1.021 175.628 176.870 -0.369 0.000 1.085 16 L CA -0.198 54.312 54.840 -0.551 0.000 0.813 16 L CB 0.152 41.844 42.059 -0.611 0.000 1.157 16 L HN 0.492 nan 8.230 nan 0.000 0.436 17 I N 5.585 125.917 120.570 -0.396 0.000 2.382 17 I HA 0.292 4.464 4.170 0.002 0.000 0.286 17 I C 0.342 176.291 176.117 -0.281 0.000 1.002 17 I CA 0.000 61.152 61.300 -0.247 0.000 1.135 17 I CB 1.410 39.317 38.000 -0.155 0.000 1.288 17 I HN 0.800 nan 8.210 nan 0.000 0.448 18 Q N 1.900 121.554 119.800 -0.243 0.000 2.316 18 Q HA 0.070 4.411 4.340 0.002 0.000 0.235 18 Q C -0.009 175.997 176.000 0.011 0.000 0.863 18 Q CA -0.102 55.545 55.803 -0.260 0.000 0.939 18 Q CB 0.824 29.235 28.738 -0.544 0.000 1.108 18 Q HN 0.628 nan 8.270 nan 0.000 0.522 19 D N 0.352 120.755 120.400 0.006 0.000 2.451 19 D HA -0.009 4.632 4.640 0.002 0.000 0.254 19 D C 0.583 176.915 176.300 0.053 0.000 1.204 19 D CA 0.184 54.215 54.000 0.052 0.000 0.896 19 D CB 0.821 41.630 40.800 0.016 0.000 1.136 19 D HN -0.078 nan 8.370 nan 0.000 0.499 20 S N 2.875 118.621 115.700 0.077 0.000 2.380 20 S HA -0.302 4.169 4.470 0.002 0.000 0.229 20 S C 1.705 176.326 174.600 0.035 0.000 1.043 20 S CA 1.196 59.428 58.200 0.055 0.000 1.038 20 S CB -0.222 62.993 63.200 0.025 0.000 0.872 20 S HN 0.704 nan 8.310 nan 0.000 0.456 21 Q N 0.453 120.268 119.800 0.024 0.000 2.050 21 Q HA -0.209 4.133 4.340 0.002 0.000 0.202 21 Q C 2.159 178.170 176.000 0.019 0.000 0.980 21 Q CA 1.674 57.488 55.803 0.019 0.000 0.840 21 Q CB -0.123 28.623 28.738 0.013 0.000 0.898 21 Q HN 0.430 nan 8.270 nan 0.000 0.424 22 E N -0.644 119.565 120.200 0.015 0.000 2.152 22 E HA -0.109 4.242 4.350 0.002 0.000 0.192 22 E C 1.791 178.395 176.600 0.006 0.000 0.983 22 E CA 0.960 57.366 56.400 0.010 0.000 0.818 22 E CB 0.027 29.728 29.700 0.002 0.000 0.758 22 E HN 0.234 nan 8.360 nan 0.000 0.467 23 V N 0.893 120.811 119.914 0.006 0.000 2.358 23 V HA -0.237 3.884 4.120 0.002 0.000 0.246 23 V C 2.098 178.205 176.094 0.022 0.000 1.047 23 V CA 2.084 64.386 62.300 0.003 0.000 1.035 23 V CB -0.392 31.444 31.823 0.021 0.000 0.658 23 V HN 0.240 nan 8.190 nan 0.000 0.452 24 K N 0.263 120.684 120.400 0.035 0.000 2.148 24 K HA -0.042 4.279 4.320 0.002 0.000 0.204 24 K C 2.291 178.918 176.600 0.046 0.000 1.050 24 K CA 1.258 57.570 56.287 0.042 0.000 0.942 24 K CB -0.344 32.181 32.500 0.042 0.000 0.724 24 K HN 0.473 nan 8.250 nan 0.000 0.446 25 A N 1.836 124.681 122.820 0.043 0.000 1.858 25 A HA -0.156 4.166 4.320 0.002 0.000 0.216 25 A C 2.062 179.700 177.584 0.090 0.000 1.190 25 A CA 1.200 53.273 52.037 0.059 0.000 0.617 25 A CB -0.423 18.601 19.000 0.040 0.000 0.827 25 A HN 0.065 nan 8.150 nan 0.000 0.443 26 I N 0.148 120.748 120.570 0.050 0.000 2.163 26 I HA -0.250 3.922 4.170 0.002 0.000 0.243 26 I C 2.540 178.695 176.117 0.064 0.000 1.085 26 I CA 1.321 62.640 61.300 0.031 0.000 1.347 26 I CB -1.599 36.328 38.000 -0.121 0.000 1.044 26 I HN 0.288 nan 8.210 nan 0.000 0.408 27 L N 0.284 121.526 121.223 0.033 0.000 2.042 27 L HA -0.240 4.102 4.340 0.002 0.000 0.210 27 L C 2.600 179.500 176.870 0.050 0.000 1.076 27 L CA 1.553 56.414 54.840 0.034 0.000 0.749 27 L CB -0.578 41.505 42.059 0.039 0.000 0.893 27 L HN 0.233 nan 8.230 nan 0.000 0.432 28 E N -0.400 119.843 120.200 0.072 0.000 2.106 28 E HA -0.264 4.087 4.350 0.002 0.000 0.192 28 E C 2.046 178.702 176.600 0.093 0.000 0.984 28 E CA 1.197 57.639 56.400 0.070 0.000 0.806 28 E CB -0.357 29.388 29.700 0.074 0.000 0.750 28 E HN 0.438 nan 8.360 nan 0.000 0.458 29 Y N 1.377 121.686 120.300 0.016 0.000 2.145 29 Y HA -0.140 4.411 4.550 0.002 0.000 0.286 29 Y C 1.914 177.832 175.900 0.030 0.000 1.145 29 Y CA 2.183 60.305 58.100 0.036 0.000 1.148 29 Y CB -0.262 38.239 38.460 0.068 0.000 0.981 29 Y HN 0.258 nan 8.280 nan 0.000 0.507 30 I N -2.431 118.095 120.570 -0.073 0.000 3.684 30 I HA 0.355 4.526 4.170 0.002 0.000 0.304 30 I C 1.407 177.460 176.117 -0.107 0.000 1.278 30 I CA 0.670 61.875 61.300 -0.159 0.000 1.272 30 I CB -0.690 37.275 38.000 -0.059 0.000 1.029 30 I HN 0.293 nan 8.210 nan 0.000 0.458 31 G N 1.959 110.717 108.800 -0.069 0.000 2.246 31 G HA2 -0.289 3.673 3.960 0.002 0.000 0.273 31 G HA3 -0.289 3.673 3.960 0.002 0.000 0.273 31 G C 0.137 175.021 174.900 -0.026 0.000 1.055 31 G CA 0.512 45.585 45.100 -0.045 0.000 0.851 31 G HN 0.635 nan 8.290 nan 0.000 0.500 32 S N -1.115 114.578 115.700 -0.011 0.000 2.489 32 S HA 0.581 5.053 4.470 0.002 0.000 0.291 32 S C 1.114 175.720 174.600 0.011 0.000 1.151 32 S CA -0.101 58.098 58.200 -0.001 0.000 1.082 32 S CB 1.226 64.433 63.200 0.012 0.000 1.019 32 S HN 0.349 nan 8.310 nan 0.000 0.492 33 E N 1.688 121.891 120.200 0.005 0.000 2.472 33 E HA 0.088 4.439 4.350 0.002 0.000 0.196 33 E C -0.003 176.606 176.600 0.015 0.000 1.033 33 E CA -0.075 56.330 56.400 0.008 0.000 0.886 33 E CB 0.267 29.965 29.700 -0.003 0.000 0.944 33 E HN 0.607 nan 8.360 nan 0.000 0.492 34 E N 1.426 121.639 120.200 0.021 0.000 2.422 34 E HA -0.017 4.334 4.350 0.002 0.000 0.260 34 E C -0.081 176.565 176.600 0.076 0.000 1.108 34 E CA 0.601 57.022 56.400 0.036 0.000 0.943 34 E CB 0.440 30.187 29.700 0.078 0.000 0.961 34 E HN 0.182 nan 8.360 nan 0.000 0.443 35 E N 1.642 121.894 120.200 0.086 0.000 3.659 35 E HA 0.210 4.561 4.350 0.002 0.000 0.217 35 E C -2.072 174.595 176.600 0.112 0.000 1.141 35 E CA -1.325 55.133 56.400 0.098 0.000 1.340 35 E CB 0.775 30.520 29.700 0.075 0.000 1.295 35 E HN 0.274 nan 8.360 nan 0.000 0.434 36 P HA 0.011 nan 4.420 nan 0.000 0.272 36 P C -0.008 177.387 177.300 0.159 0.000 1.240 36 P CA 0.087 63.260 63.100 0.122 0.000 0.791 36 P CB 1.095 32.843 31.700 0.081 0.000 0.978 37 H N -0.796 118.323 119.070 0.081 0.000 2.592 37 H HA 0.429 4.988 4.556 0.004 0.000 0.265 37 H C 0.509 175.857 175.328 0.034 0.000 0.955 37 H CA -0.284 55.824 56.048 0.100 0.000 1.175 37 H CB 0.699 30.559 29.762 0.163 0.000 1.433 37 H HN 0.515 nan 8.280 nan 0.000 0.537 38 A N 0.880 123.727 122.820 0.045 0.000 2.612 38 A HA 0.621 4.942 4.320 0.002 0.000 0.293 38 A C -1.714 175.750 177.584 -0.201 0.000 1.075 38 A CA -0.661 51.282 52.037 -0.157 0.000 0.680 38 A CB 1.369 20.184 19.000 -0.308 0.000 1.279 38 A HN 0.110 nan 8.150 nan 0.000 0.411 39 L N -0.240 120.793 121.223 -0.316 0.000 2.350 39 L HA 0.719 5.061 4.340 0.002 0.000 0.260 39 L C -1.456 175.104 176.870 -0.515 0.000 1.015 39 L CA -0.451 54.230 54.840 -0.264 0.000 0.821 39 L CB 2.175 44.148 42.059 -0.143 0.000 1.370 39 L HN 0.665 nan 8.230 nan 0.000 0.416 40 F N 1.670 121.475 119.950 -0.242 0.000 2.449 40 F HA 0.610 5.140 4.527 0.004 0.000 0.342 40 F C 0.010 175.836 175.800 0.042 0.000 1.127 40 F CA -0.812 56.996 58.000 -0.320 0.000 0.975 40 F CB 2.060 40.409 39.000 -1.085 0.000 1.146 40 F HN 0.123 nan 8.300 nan 0.000 0.444 41 V N 0.938 121.016 119.914 0.273 0.000 2.864 41 V HA 0.693 4.815 4.120 0.002 0.000 0.314 41 V C -1.081 175.280 176.094 0.444 0.000 1.073 41 V CA -1.016 61.512 62.300 0.380 0.000 0.956 41 V CB 1.999 33.992 31.823 0.284 0.000 1.023 41 V HN 0.753 nan 8.190 nan 0.000 0.435 42 K N 2.701 123.354 120.400 0.423 0.000 2.507 42 K HA 0.712 5.034 4.320 0.002 0.000 0.252 42 K C -1.797 174.927 176.600 0.208 0.000 0.943 42 K CA -0.591 55.811 56.287 0.192 0.000 0.808 42 K CB 2.237 34.743 32.500 0.010 0.000 1.142 42 K HN 0.726 nan 8.250 nan 0.000 0.426 43 V N 2.757 122.723 119.914 0.086 0.000 2.439 43 V HA 0.588 4.710 4.120 0.002 0.000 0.282 43 V C 0.371 176.451 176.094 -0.024 0.000 1.039 43 V CA -0.463 61.824 62.300 -0.020 0.000 0.913 43 V CB 1.476 33.224 31.823 -0.126 0.000 0.983 43 V HN 0.907 nan 8.190 nan 0.000 0.460 44 G N 2.014 110.802 108.800 -0.021 0.000 2.683 44 G HA2 0.560 4.522 3.960 0.002 0.000 0.299 44 G HA3 0.560 4.522 3.960 0.002 0.000 0.299 44 G C -0.851 174.036 174.900 -0.020 0.000 1.432 44 G CA -0.491 44.602 45.100 -0.011 0.000 0.978 44 G HN 0.683 nan 8.290 nan 0.000 0.513 45 D N 1.230 121.614 120.400 -0.026 0.000 2.904 45 D HA -0.162 4.479 4.640 0.002 0.000 0.231 45 D C 1.661 177.940 176.300 -0.036 0.000 1.185 45 D CA 2.392 56.377 54.000 -0.023 0.000 0.783 45 D CB -1.016 39.780 40.800 -0.008 0.000 0.961 45 D HN 1.704 nan 8.370 nan 0.000 0.409 46 G N -0.158 108.605 108.800 -0.062 0.000 2.270 46 G HA2 -0.363 3.598 3.960 0.002 0.000 0.268 46 G HA3 -0.363 3.598 3.960 0.002 0.000 0.268 46 G C 0.152 174.980 174.900 -0.121 0.000 0.982 46 G CA 1.052 46.102 45.100 -0.084 0.000 0.628 46 G HN 0.579 nan 8.290 nan 0.000 0.544 47 D N -1.681 118.662 120.400 -0.096 0.000 2.533 47 D HA 0.596 5.238 4.640 0.002 0.000 0.247 47 D C -0.438 175.795 176.300 -0.111 0.000 1.056 47 D CA -0.711 53.238 54.000 -0.085 0.000 1.054 47 D CB 0.503 41.337 40.800 0.057 0.000 1.400 47 D HN 0.071 nan 8.370 nan 0.000 0.533 48 Y N 0.881 121.260 120.300 0.131 0.000 2.402 48 Y HA 0.173 4.725 4.550 0.003 0.000 0.333 48 Y C 1.398 177.364 175.900 0.110 0.000 1.076 48 Y CA 0.109 58.285 58.100 0.127 0.000 1.299 48 Y CB 1.139 39.706 38.460 0.178 0.000 1.197 48 Y HN 0.438 nan 8.280 nan 0.000 0.517 49 E N 1.721 122.072 120.200 0.251 0.000 2.166 49 E HA 0.062 4.413 4.350 0.002 0.000 0.192 49 E C -0.564 176.166 176.600 0.217 0.000 0.967 49 E CA 0.857 57.365 56.400 0.180 0.000 0.840 49 E CB 0.472 30.245 29.700 0.122 0.000 0.795 49 E HN 0.753 nan 8.360 nan 0.000 0.470 50 E N -0.861 119.521 120.200 0.303 0.000 2.366 50 E HA 0.489 4.841 4.350 0.002 0.000 0.278 50 E C -1.690 175.124 176.600 0.356 0.000 0.923 50 E CA -0.783 55.817 56.400 0.334 0.000 0.761 50 E CB 2.845 32.899 29.700 0.589 0.000 1.231 50 E HN -0.168 nan 8.360 nan 0.000 0.443 51 V N 2.095 122.112 119.914 0.172 0.000 2.623 51 V HA 0.463 4.584 4.120 0.002 0.000 0.304 51 V C -1.526 174.602 176.094 0.056 0.000 1.054 51 V CA -0.790 61.586 62.300 0.127 0.000 0.882 51 V CB 1.114 32.900 31.823 -0.062 0.000 1.002 51 V HN 0.615 nan 8.190 nan 0.000 0.424 52 W N 2.100 123.430 121.300 0.050 0.000 2.819 52 W HA 0.806 5.465 4.660 -0.002 0.000 0.337 52 W C 0.350 176.790 176.519 -0.131 0.000 1.077 52 W CA -0.588 56.759 57.345 0.003 0.000 1.226 52 W CB 2.296 31.791 29.460 0.059 0.000 1.419 52 W HN 0.764 nan 8.180 nan 0.000 0.502 53 G N 1.779 110.496 108.800 -0.139 0.000 2.498 53 G HA2 0.844 4.805 3.960 0.002 0.000 0.312 53 G HA3 0.844 4.805 3.960 0.002 0.000 0.312 53 G C -1.366 173.148 174.900 -0.643 0.000 1.230 53 G CA -1.066 43.813 45.100 -0.368 0.000 0.968 53 G HN 0.597 nan 8.290 nan 0.000 0.481 54 I N -2.113 118.275 120.570 -0.303 0.000 2.730 54 I HA 0.507 4.679 4.170 0.002 0.000 0.298 54 I C -1.168 174.935 176.117 -0.023 0.000 1.089 54 I CA -1.119 60.090 61.300 -0.153 0.000 1.041 54 I CB 2.888 40.902 38.000 0.023 0.000 1.235 54 I HN 0.159 nan 8.210 nan 0.000 0.423 55 D N 3.158 123.603 120.400 0.075 0.000 2.881 55 D HA 0.215 4.857 4.640 0.002 0.000 0.240 55 D C -0.116 176.215 176.300 0.052 0.000 1.249 55 D CA 0.575 54.593 54.000 0.030 0.000 0.839 55 D CB 0.317 41.173 40.800 0.094 0.000 1.042 55 D HN 0.553 nan 8.370 nan 0.000 0.475 56 S N -0.741 115.045 115.700 0.144 0.000 2.537 56 S HA 0.249 4.721 4.470 0.002 0.000 0.270 56 S C 0.020 174.783 174.600 0.272 0.000 1.142 56 S CA -0.722 57.639 58.200 0.268 0.000 0.870 56 S CB 0.739 64.090 63.200 0.252 0.000 1.112 56 S HN -0.016 nan 8.310 nan 0.000 0.466 57 F N 4.256 124.307 119.950 0.168 0.000 2.128 57 F HA 0.331 4.859 4.527 0.002 0.000 0.295 57 F C 0.715 176.487 175.800 -0.046 0.000 1.100 57 F CA 1.049 59.074 58.000 0.041 0.000 1.260 57 F CB -0.051 38.940 39.000 -0.015 0.000 1.009 57 F HN 0.416 nan 8.300 nan 0.000 0.476 58 V N 4.143 124.065 119.914 0.013 0.000 2.508 58 V HA 0.149 4.270 4.120 0.002 0.000 0.281 58 V C -1.925 173.952 176.094 -0.361 0.000 1.041 58 V CA -1.243 60.894 62.300 -0.272 0.000 1.016 58 V CB 0.574 32.189 31.823 -0.347 0.000 0.984 58 V HN 0.108 nan 8.190 nan 0.000 0.478 59 P HA 0.157 nan 4.420 nan 0.000 0.231 59 P C -0.818 176.308 177.300 -0.289 0.000 1.811 59 P CA -0.373 62.594 63.100 -0.222 0.000 1.051 59 P CB -0.287 31.336 31.700 -0.129 0.000 1.951 60 Y N 1.101 121.255 120.300 -0.242 0.000 2.526 60 Y HA 0.031 4.582 4.550 0.002 0.000 0.330 60 Y C 2.120 177.693 175.900 -0.546 0.000 1.156 60 Y CA 0.511 58.297 58.100 -0.523 0.000 1.419 60 Y CB -0.222 37.662 38.460 -0.960 0.000 1.250 60 Y HN 0.274 nan 8.280 nan 0.000 0.540 61 N N 1.704 120.229 118.700 -0.292 0.000 2.258 61 N HA -0.225 4.516 4.740 0.002 0.000 0.187 61 N C 1.033 176.478 175.510 -0.108 0.000 1.012 61 N CA 1.258 54.215 53.050 -0.155 0.000 0.870 61 N CB -0.205 38.259 38.487 -0.039 0.000 0.977 61 N HN 0.673 nan 8.380 nan 0.000 0.434 62 F N 0.056 120.058 119.950 0.087 0.000 2.789 62 F HA 0.318 4.846 4.527 0.000 0.000 0.300 62 F C 0.464 176.294 175.800 0.051 0.000 1.132 62 F CA -0.352 57.675 58.000 0.046 0.000 1.404 62 F CB -0.689 38.330 39.000 0.031 0.000 1.114 62 F HN -0.190 nan 8.300 nan 0.000 0.584 63 L N 1.704 122.938 121.223 0.018 0.000 2.461 63 L HA 0.138 4.479 4.340 0.002 0.000 0.272 63 L C 0.530 177.454 176.870 0.090 0.000 1.197 63 L CA 0.135 55.047 54.840 0.120 0.000 0.836 63 L CB 0.457 42.552 42.059 0.060 0.000 1.105 63 L HN 0.136 nan 8.230 nan 0.000 0.477 64 E N 1.857 122.133 120.200 0.125 0.000 2.134 64 E HA 0.431 4.782 4.350 0.002 0.000 0.278 64 E C -0.706 175.980 176.600 0.143 0.000 0.959 64 E CA -0.540 55.929 56.400 0.116 0.000 0.783 64 E CB 1.878 31.663 29.700 0.141 0.000 1.095 64 E HN 0.642 nan 8.360 nan 0.000 0.399 65 A N 3.575 126.474 122.820 0.131 0.000 2.293 65 A HA 0.500 4.822 4.320 0.002 0.000 0.302 65 A C -1.011 176.802 177.584 0.383 0.000 1.119 65 A CA -0.476 51.648 52.037 0.145 0.000 0.823 65 A CB 0.278 19.373 19.000 0.159 0.000 1.097 65 A HN 0.577 nan 8.150 nan 0.000 0.491 66 Y N -0.616 119.928 120.300 0.406 0.000 2.393 66 Y HA 0.716 5.268 4.550 0.003 0.000 0.341 66 Y C 0.024 176.000 175.900 0.128 0.000 0.988 66 Y CA -1.292 56.975 58.100 0.279 0.000 1.078 66 Y CB 1.018 39.551 38.460 0.121 0.000 1.203 66 Y HN 0.733 nan 8.280 nan 0.000 0.453 67 R N 3.253 123.655 120.500 -0.162 0.000 2.389 67 R HA 0.357 4.698 4.340 0.002 0.000 0.295 67 R C -0.345 175.788 176.300 -0.277 0.000 1.075 67 R CA -0.005 55.626 56.100 -0.782 0.000 1.005 67 R CB 0.420 29.915 30.300 -1.341 0.000 0.987 67 R HN 1.090 nan 8.270 nan 0.000 0.452 68 L N 3.218 124.304 121.223 -0.229 0.000 2.701 68 L HA 0.313 4.655 4.340 0.002 0.000 0.238 68 L C 0.244 177.049 176.870 -0.109 0.000 1.106 68 L CA -0.024 54.769 54.840 -0.079 0.000 0.898 68 L CB 0.212 42.277 42.059 0.010 0.000 1.188 68 L HN 0.559 nan 8.230 nan 0.000 0.508 69 K N 0.000 120.299 120.400 -0.168 0.000 0.000 69 K HA 0.000 4.321 4.320 0.002 0.000 0.000 69 K CA 0.000 56.233 56.287 -0.091 0.000 0.000 69 K CB 0.000 32.485 32.500 -0.025 0.000 0.000 69 K HN 0.000 nan 8.250 nan 0.000 0.000