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 2yu9_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSc GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCcRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.625 32.600 0.041 0.000 1.302 2 I N 1.306 121.863 120.570 -0.022 0.000 8.325 2 I HA -0.185 3.985 4.170 -0.000 0.000 0.126 2 I C -0.455 175.541 176.117 -0.202 0.000 1.788 2 I CA 0.543 61.791 61.300 -0.087 0.000 2.146 2 I CB -0.671 37.319 38.000 -0.017 0.000 3.690 2 I HN 0.189 nan 8.210 nan 0.000 0.201 3 V N 10.491 130.041 119.914 -0.607 0.000 2.790 3 V HA -0.008 4.112 4.120 -0.000 0.000 0.304 3 V C -1.192 174.657 176.094 -0.410 0.000 1.142 3 V CA -0.438 61.281 62.300 -0.969 0.000 1.282 3 V CB 0.365 31.562 31.823 -1.044 0.000 0.877 3 V HN 0.731 nan 8.190 nan 0.000 0.504 4 P HA 0.070 nan 4.420 nan 0.000 0.267 4 P C -0.070 177.169 177.300 -0.100 0.000 1.200 4 P CA 0.080 63.102 63.100 -0.130 0.000 0.772 4 P CB 0.450 32.057 31.700 -0.155 0.000 0.855 5 V N 3.388 123.287 119.914 -0.025 0.000 3.751 5 V HA 0.077 4.197 4.120 -0.000 0.000 0.279 5 V C 1.336 177.438 176.094 0.013 0.000 1.010 5 V CA -0.621 61.677 62.300 -0.002 0.000 1.015 5 V CB -0.537 31.297 31.823 0.019 0.000 1.240 5 V HN 0.653 nan 8.190 nan 0.000 0.438 6 R N 0.001 120.516 120.500 0.025 0.000 2.793 6 R HA -0.184 4.156 4.340 -0.000 0.000 0.231 6 R C 0.260 176.568 176.300 0.014 0.000 0.879 6 R CA 0.533 56.650 56.100 0.029 0.000 1.002 6 R CB -1.478 28.856 30.300 0.056 0.000 0.918 6 R HN 1.013 nan 8.270 nan 0.000 0.400 7 C N 2.937 122.209 119.300 -0.046 0.000 2.703 7 C HA 0.114 4.574 4.460 -0.000 0.000 0.411 7 C C 2.001 177.015 174.990 0.041 0.000 1.290 7 C CA -0.601 58.332 59.018 -0.142 0.000 2.054 7 C CB -0.710 26.954 27.740 -0.126 0.000 2.732 7 C HN 0.726 nan 8.230 nan 0.000 0.650 8 F N 1.964 121.902 119.950 -0.021 0.000 2.113 8 F HA -0.075 4.451 4.527 -0.000 0.000 0.297 8 F C 2.624 178.411 175.800 -0.022 0.000 1.103 8 F CA 1.273 59.260 58.000 -0.021 0.000 1.248 8 F CB -0.301 38.684 39.000 -0.024 0.000 0.999 8 F HN 0.693 nan 8.300 nan 0.000 0.475 9 S N -1.048 114.737 115.700 0.142 0.000 2.528 9 S HA -0.051 4.419 4.470 -0.000 0.000 0.219 9 S C 1.446 176.069 174.600 0.039 0.000 0.985 9 S CA 0.604 58.845 58.200 0.068 0.000 0.914 9 S CB -0.321 62.887 63.200 0.014 0.000 0.776 9 S HN 0.643 nan 8.310 nan 0.000 0.526 10 c N -0.961 117.663 118.600 0.039 0.000 2.904 10 c HA 0.723 5.293 4.570 -0.000 0.000 0.524 10 c C 1.639 175.752 174.090 0.038 0.000 1.313 10 c CA 0.356 56.704 56.329 0.033 0.000 2.614 10 c CB -0.044 42.482 42.510 0.027 0.000 3.335 10 c HN 0.636 nan 8.230 nan 0.000 0.519 11 G N 1.442 110.267 108.800 0.041 0.000 2.140 11 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.211 11 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.211 11 G C -0.241 174.676 174.900 0.029 0.000 1.013 11 G CA 0.109 45.235 45.100 0.044 0.000 0.705 11 G HN 0.552 nan 8.290 nan 0.000 0.508 12 K N 1.898 122.310 120.400 0.020 0.000 2.166 12 K HA 0.305 4.625 4.320 -0.000 0.000 0.273 12 K C 1.590 178.196 176.600 0.010 0.000 1.095 12 K CA 0.192 56.489 56.287 0.016 0.000 0.985 12 K CB 0.148 32.658 32.500 0.017 0.000 1.172 12 K HN 0.903 nan 8.250 nan 0.000 0.401 13 V N 2.644 122.567 119.914 0.014 0.000 3.274 13 V HA -0.166 3.954 4.120 -0.000 0.000 0.250 13 V C 1.106 177.204 176.094 0.006 0.000 0.960 13 V CA 0.427 62.734 62.300 0.012 0.000 1.100 13 V CB -1.867 29.966 31.823 0.016 0.000 0.730 13 V HN 0.385 nan 8.190 nan 0.000 0.454 14 V N 1.548 121.455 119.914 -0.011 0.000 3.219 14 V HA 0.528 4.648 4.120 -0.000 0.000 0.377 14 V C 1.513 177.597 176.094 -0.016 0.000 1.275 14 V CA 0.631 62.921 62.300 -0.016 0.000 1.366 14 V CB -0.326 31.465 31.823 -0.052 0.000 1.282 14 V HN 0.684 nan 8.190 nan 0.000 0.487 15 G N 1.881 110.681 108.800 0.000 0.000 2.497 15 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.210 15 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.210 15 G C 0.920 175.840 174.900 0.034 0.000 1.177 15 G CA 0.786 45.886 45.100 0.000 0.000 0.822 15 G HN 0.681 nan 8.290 nan 0.000 0.550 16 D N 0.582 121.006 120.400 0.040 0.000 2.363 16 D HA 0.045 4.685 4.640 -0.000 0.000 0.226 16 D C 1.769 178.113 176.300 0.072 0.000 1.020 16 D CA 0.429 54.460 54.000 0.052 0.000 0.892 16 D CB 0.094 40.916 40.800 0.036 0.000 0.900 16 D HN 0.337 nan 8.370 nan 0.000 0.531 17 K N -0.551 119.903 120.400 0.091 0.000 2.308 17 K HA 0.034 4.353 4.320 -0.000 0.000 0.197 17 K C 1.650 178.338 176.600 0.146 0.000 1.049 17 K CA -0.187 56.159 56.287 0.099 0.000 0.991 17 K CB -0.030 32.525 32.500 0.091 0.000 0.836 17 K HN 0.186 nan 8.250 nan 0.000 0.500 18 W N 3.190 124.472 121.300 -0.030 0.000 2.302 18 W HA -0.276 4.384 4.660 -0.000 0.000 0.320 18 W C 1.220 177.761 176.519 0.037 0.000 1.241 18 W CA 1.742 59.065 57.345 -0.036 0.000 1.264 18 W CB 0.055 29.447 29.460 -0.112 0.000 1.154 18 W HN 0.128 nan 8.180 nan 0.000 0.483 19 E N 0.160 120.338 120.200 -0.037 0.000 2.085 19 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 19 E C 2.288 178.789 176.600 -0.164 0.000 0.994 19 E CA 1.874 58.184 56.400 -0.151 0.000 0.801 19 E CB -0.404 29.293 29.700 -0.004 0.000 0.743 19 E HN 0.203 nan 8.360 nan 0.000 0.453 20 S N 0.582 116.237 115.700 -0.076 0.000 2.343 20 S HA -0.205 4.265 4.470 -0.000 0.000 0.219 20 S C 1.756 176.301 174.600 -0.092 0.000 1.033 20 S CA 1.136 59.298 58.200 -0.063 0.000 1.014 20 S CB -0.656 62.535 63.200 -0.015 0.000 0.915 20 S HN 0.375 nan 8.310 nan 0.000 0.435 21 Y N 1.378 121.557 120.300 -0.202 0.000 2.271 21 Y HA -0.222 4.328 4.550 -0.000 0.000 0.284 21 Y C 1.898 177.597 175.900 -0.334 0.000 1.189 21 Y CA 1.123 59.082 58.100 -0.236 0.000 1.229 21 Y CB -0.185 38.144 38.460 -0.217 0.000 0.973 21 Y HN 0.136 nan 8.280 nan 0.000 0.537 22 L N 0.053 121.118 121.223 -0.265 0.000 2.313 22 L HA -0.135 4.205 4.340 -0.000 0.000 0.214 22 L C 2.123 178.877 176.870 -0.194 0.000 1.119 22 L CA 1.232 55.900 54.840 -0.286 0.000 0.809 22 L CB -0.498 41.313 42.059 -0.413 0.000 0.933 22 L HN 0.306 nan 8.230 nan 0.000 0.449 23 N N -0.647 117.949 118.700 -0.174 0.000 2.336 23 N HA -0.018 4.722 4.740 -0.000 0.000 0.177 23 N C 0.474 175.897 175.510 -0.145 0.000 1.018 23 N CA 0.370 53.341 53.050 -0.132 0.000 0.878 23 N CB 0.329 38.754 38.487 -0.103 0.000 0.997 23 N HN 0.140 nan 8.380 nan 0.000 0.433 24 L N 2.337 123.445 121.223 -0.192 0.000 2.934 24 L HA 0.137 4.477 4.340 -0.000 0.000 0.233 24 L C -0.338 176.365 176.870 -0.279 0.000 1.358 24 L CA 0.375 55.089 54.840 -0.209 0.000 1.233 24 L CB 0.204 42.137 42.059 -0.211 0.000 1.594 24 L HN 0.205 nan 8.230 nan 0.000 0.439 25 L N -3.991 117.101 121.223 -0.219 0.000 4.183 25 L HA 0.276 4.615 4.340 -0.000 0.000 0.406 25 L C 1.520 178.326 176.870 -0.106 0.000 1.119 25 L CA 0.205 54.953 54.840 -0.154 0.000 1.467 25 L CB -0.727 41.238 42.059 -0.156 0.000 1.684 25 L HN 0.011 nan 8.230 nan 0.000 0.633 26 Q N 1.385 121.121 119.800 -0.107 0.000 2.020 26 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 26 Q C 2.040 178.001 176.000 -0.066 0.000 0.982 26 Q CA 2.503 58.260 55.803 -0.077 0.000 0.838 26 Q CB 0.169 28.859 28.738 -0.079 0.000 0.899 26 Q HN 0.625 nan 8.270 nan 0.000 0.423 27 E N -0.516 119.640 120.200 -0.073 0.000 2.079 27 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 27 E C -0.001 176.563 176.600 -0.061 0.000 0.961 27 E CA 0.622 56.986 56.400 -0.060 0.000 0.823 27 E CB 0.243 29.909 29.700 -0.057 0.000 0.789 27 E HN 0.268 nan 8.360 nan 0.000 0.459 28 D N 2.110 122.465 120.400 -0.075 0.000 3.085 28 D HA 0.056 4.696 4.640 -0.000 0.000 0.243 28 D C -0.749 175.505 176.300 -0.077 0.000 1.232 28 D CA 0.108 54.065 54.000 -0.072 0.000 0.913 28 D CB -0.355 40.398 40.800 -0.078 0.000 1.108 28 D HN 0.049 nan 8.370 nan 0.000 0.468 29 E N 0.461 120.622 120.200 -0.066 0.000 2.077 29 E HA -0.168 4.182 4.350 -0.000 0.000 0.205 29 E C -0.095 176.465 176.600 -0.067 0.000 0.619 29 E CA 0.300 56.662 56.400 -0.063 0.000 0.642 29 E CB -0.442 29.230 29.700 -0.046 0.000 1.021 29 E HN 0.398 nan 8.360 nan 0.000 0.311 30 L N 1.167 122.336 121.223 -0.090 0.000 2.400 30 L HA 0.252 4.592 4.340 -0.000 0.000 0.264 30 L C 0.578 177.395 176.870 -0.088 0.000 1.061 30 L CA -0.600 54.185 54.840 -0.093 0.000 0.799 30 L CB 0.776 42.762 42.059 -0.123 0.000 1.240 30 L HN 0.248 nan 8.230 nan 0.000 0.461 31 D N -0.152 120.205 120.400 -0.071 0.000 2.175 31 D HA 0.123 4.763 4.640 -0.000 0.000 0.248 31 D C 0.473 176.733 176.300 -0.066 0.000 1.047 31 D CA -0.341 53.627 54.000 -0.053 0.000 0.883 31 D CB 1.659 42.443 40.800 -0.027 0.000 1.180 31 D HN 0.529 nan 8.370 nan 0.000 0.438 32 E N 2.266 122.444 120.200 -0.038 0.000 2.336 32 E HA -0.297 4.053 4.350 -0.000 0.000 0.247 32 E C 2.006 178.618 176.600 0.020 0.000 0.953 32 E CA 2.730 59.139 56.400 0.016 0.000 0.997 32 E CB -1.123 28.639 29.700 0.103 0.000 0.972 32 E HN 0.781 nan 8.360 nan 0.000 0.542 33 G N -0.494 108.333 108.800 0.046 0.000 2.624 33 G HA2 -0.411 3.548 3.960 -0.000 0.000 0.221 33 G HA3 -0.411 3.548 3.960 -0.000 0.000 0.221 33 G C 1.669 176.579 174.900 0.018 0.000 1.169 33 G CA 2.868 47.995 45.100 0.044 0.000 0.771 33 G HN 0.511 nan 8.290 nan 0.000 0.598 34 T N -0.900 113.647 114.554 -0.013 0.000 2.881 34 T HA 0.209 4.559 4.350 -0.000 0.000 0.270 34 T C 2.432 177.103 174.700 -0.049 0.000 1.068 34 T CA 1.778 63.861 62.100 -0.029 0.000 1.131 34 T CB -0.248 68.597 68.868 -0.038 0.000 0.871 34 T HN 0.482 nan 8.240 nan 0.000 0.479 35 A N 0.990 123.757 122.820 -0.088 0.000 1.975 35 A HA 0.380 4.700 4.320 -0.000 0.000 0.215 35 A C 2.268 179.815 177.584 -0.063 0.000 1.170 35 A CA 0.516 52.455 52.037 -0.165 0.000 0.656 35 A CB -0.584 18.169 19.000 -0.412 0.000 0.821 35 A HN 0.485 nan 8.150 nan 0.000 0.449 36 L N -0.519 120.732 121.223 0.047 0.000 2.044 36 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 36 L C 2.758 179.669 176.870 0.067 0.000 1.075 36 L CA 1.465 56.384 54.840 0.133 0.000 0.747 36 L CB -0.375 41.791 42.059 0.177 0.000 0.903 36 L HN 0.255 nan 8.230 nan 0.000 0.435 37 S N -0.514 115.208 115.700 0.035 0.000 2.400 37 S HA -0.125 4.345 4.470 -0.000 0.000 0.232 37 S C 2.016 176.621 174.600 0.009 0.000 1.025 37 S CA 1.035 59.246 58.200 0.018 0.000 0.993 37 S CB -0.209 62.994 63.200 0.005 0.000 0.808 37 S HN 0.321 nan 8.310 nan 0.000 0.478 38 R N 0.301 120.800 120.500 -0.001 0.000 2.161 38 R HA 0.227 4.567 4.340 -0.000 0.000 0.213 38 R C 2.040 178.341 176.300 0.002 0.000 1.055 38 R CA 0.339 56.434 56.100 -0.009 0.000 0.996 38 R CB -0.451 29.831 30.300 -0.030 0.000 0.901 38 R HN 0.384 nan 8.270 nan 0.000 0.456 39 L N -0.926 120.309 121.223 0.020 0.000 2.068 39 L HA 0.027 4.367 4.340 -0.000 0.000 0.204 39 L C 1.433 178.326 176.870 0.038 0.000 1.076 39 L CA 1.591 56.454 54.840 0.038 0.000 0.753 39 L CB 0.059 42.166 42.059 0.081 0.000 0.910 39 L HN 0.408 nan 8.230 nan 0.000 0.439 40 G N -1.508 107.318 108.800 0.042 0.000 4.681 40 G HA2 0.055 4.015 3.960 -0.000 0.000 0.220 40 G HA3 0.055 4.015 3.960 -0.000 0.000 0.220 40 G C -0.147 174.774 174.900 0.036 0.000 0.713 40 G CA -0.634 44.485 45.100 0.032 0.000 1.021 40 G HN 0.025 nan 8.290 nan 0.000 0.751 41 L N 2.214 123.465 121.223 0.047 0.000 2.353 41 L HA 0.312 4.652 4.340 -0.000 0.000 0.269 41 L C 1.674 178.575 176.870 0.052 0.000 1.085 41 L CA -0.660 54.213 54.840 0.055 0.000 0.938 41 L CB 0.698 42.798 42.059 0.069 0.000 1.312 41 L HN 0.297 nan 8.230 nan 0.000 0.429 42 K N 2.116 122.541 120.400 0.041 0.000 2.103 42 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 42 K C 0.476 177.103 176.600 0.045 0.000 1.052 42 K CA 0.453 56.756 56.287 0.026 0.000 0.945 42 K CB -0.046 32.463 32.500 0.015 0.000 0.722 42 K HN 0.488 nan 8.250 nan 0.000 0.443 43 R N 1.361 121.921 120.500 0.099 0.000 2.229 43 R HA 0.158 4.498 4.340 -0.000 0.000 0.328 43 R C 0.433 176.930 176.300 0.328 0.000 1.009 43 R CA -0.729 55.501 56.100 0.217 0.000 0.864 43 R CB 0.017 30.419 30.300 0.171 0.000 1.085 43 R HN 0.307 nan 8.270 nan 0.000 0.453 44 Y N 0.466 120.770 120.300 0.006 0.000 2.439 44 Y HA -0.133 4.417 4.550 -0.000 0.000 0.292 44 Y C 2.050 177.946 175.900 -0.006 0.000 1.130 44 Y CA -0.173 57.930 58.100 0.005 0.000 1.254 44 Y CB -0.561 37.905 38.460 0.009 0.000 1.000 44 Y HN 0.707 nan 8.280 nan 0.000 0.554 45 C N 0.312 119.554 119.300 -0.097 0.000 2.413 45 C HA -0.213 4.247 4.460 -0.000 0.000 0.277 45 C C 2.625 177.573 174.990 -0.069 0.000 1.228 45 C CA 0.605 59.535 59.018 -0.146 0.000 1.731 45 C CB -1.613 26.037 27.740 -0.150 0.000 2.042 45 C HN 0.722 nan 8.230 nan 0.000 0.468 46 c N 1.099 119.691 118.600 -0.013 0.000 2.446 46 c HA -0.036 4.534 4.570 -0.000 0.000 0.277 46 c C 3.053 177.140 174.090 -0.005 0.000 1.275 46 c CA 1.038 57.353 56.329 -0.024 0.000 1.727 46 c CB -1.430 41.081 42.510 0.003 0.000 2.010 46 c HN 0.607 nan 8.230 nan 0.000 0.486 47 R N 1.286 121.819 120.500 0.056 0.000 2.200 47 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 47 R C 1.989 178.316 176.300 0.046 0.000 1.127 47 R CA 1.491 57.638 56.100 0.077 0.000 0.989 47 R CB -0.313 30.066 30.300 0.132 0.000 0.869 47 R HN 0.657 nan 8.270 nan 0.000 0.459 48 R N -1.046 119.459 120.500 0.009 0.000 2.362 48 R HA 0.144 4.484 4.340 -0.000 0.000 0.227 48 R C 1.551 177.801 176.300 -0.083 0.000 0.905 48 R CA 0.283 56.370 56.100 -0.021 0.000 1.067 48 R CB -0.289 29.993 30.300 -0.029 0.000 1.078 48 R HN -0.094 nan 8.270 nan 0.000 0.516 49 M N 0.625 120.151 119.600 -0.123 0.000 2.108 49 M HA 0.038 4.518 4.480 -0.000 0.000 0.261 49 M C 1.059 177.284 176.300 -0.125 0.000 1.066 49 M CA 1.419 56.602 55.300 -0.196 0.000 1.107 49 M CB 0.001 32.473 32.600 -0.212 0.000 1.356 49 M HN 0.269 nan 8.290 nan 0.000 0.406 50 I N -2.512 118.010 120.570 -0.080 0.000 4.323 50 I HA 0.065 4.235 4.170 -0.000 0.000 0.328 50 I C 1.767 177.807 176.117 -0.128 0.000 1.310 50 I CA 0.357 61.610 61.300 -0.079 0.000 1.186 50 I CB -0.865 37.073 38.000 -0.102 0.000 1.130 50 I HN 0.186 nan 8.210 nan 0.000 0.411 51 L N 1.204 122.383 121.223 -0.072 0.000 2.209 51 L HA -0.055 4.284 4.340 -0.000 0.000 0.207 51 L C 2.438 179.313 176.870 0.008 0.000 1.094 51 L CA 1.632 56.458 54.840 -0.025 0.000 0.790 51 L CB -0.217 41.867 42.059 0.042 0.000 0.932 51 L HN 0.273 nan 8.230 nan 0.000 0.447 52 T N -3.864 110.689 114.554 -0.002 0.000 2.894 52 T HA -0.107 4.243 4.350 -0.000 0.000 0.258 52 T C 1.172 175.853 174.700 -0.033 0.000 1.043 52 T CA 0.025 62.119 62.100 -0.011 0.000 1.141 52 T CB -0.699 68.156 68.868 -0.022 0.000 0.873 52 T HN 0.295 nan 8.240 nan 0.000 0.449 53 H N 1.805 120.801 119.070 -0.123 0.000 3.167 53 H HA 0.129 4.685 4.556 -0.000 0.000 0.306 53 H C -0.985 174.224 175.328 -0.198 0.000 0.965 53 H CA 0.424 56.346 56.048 -0.209 0.000 1.408 53 H CB 0.054 29.599 29.762 -0.361 0.000 1.406 53 H HN 0.088 nan 8.280 nan 0.000 0.576 54 V N 5.843 125.181 119.914 -0.959 0.000 2.459 54 V HA 0.051 4.170 4.120 -0.000 0.000 0.295 54 V C -0.029 175.500 176.094 -0.943 0.000 1.029 54 V CA -0.644 61.254 62.300 -0.670 0.000 0.874 54 V CB 1.790 33.421 31.823 -0.320 0.000 0.985 54 V HN 0.767 nan 8.190 nan 0.000 0.438 55 D N 3.191 123.313 120.400 -0.463 0.000 2.472 55 D HA 0.490 5.130 4.640 -0.000 0.000 0.234 55 D C 0.551 176.721 176.300 -0.217 0.000 1.088 55 D CA -0.209 53.635 54.000 -0.261 0.000 0.882 55 D CB 1.195 42.005 40.800 0.017 0.000 1.037 55 D HN 0.392 nan 8.370 nan 0.000 0.520 56 L N 3.140 124.163 121.223 -0.333 0.000 2.408 56 L HA 0.179 4.519 4.340 -0.000 0.000 0.215 56 L C 2.067 178.450 176.870 -0.811 0.000 1.081 56 L CA -0.073 54.446 54.840 -0.535 0.000 0.840 56 L CB -0.177 41.538 42.059 -0.573 0.000 1.002 56 L HN 0.424 nan 8.230 nan 0.000 0.468 57 I N 0.778 121.022 120.570 -0.544 0.000 2.381 57 I HA -0.310 3.860 4.170 -0.000 0.000 0.255 57 I C 2.367 178.333 176.117 -0.253 0.000 1.140 57 I CA 1.552 62.647 61.300 -0.343 0.000 1.404 57 I CB -0.185 37.766 38.000 -0.081 0.000 1.075 57 I HN 0.265 nan 8.210 nan 0.000 0.433 58 E N 0.672 120.736 120.200 -0.227 0.000 2.118 58 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 58 E C 2.110 178.603 176.600 -0.178 0.000 0.992 58 E CA 1.372 57.692 56.400 -0.133 0.000 0.804 58 E CB -0.260 29.393 29.700 -0.078 0.000 0.741 58 E HN 0.632 nan 8.360 nan 0.000 0.458 59 K N -0.295 119.924 120.400 -0.302 0.000 2.099 59 K HA 0.040 4.360 4.320 -0.000 0.000 0.203 59 K C 2.141 178.588 176.600 -0.256 0.000 1.047 59 K CA 0.406 56.522 56.287 -0.286 0.000 0.963 59 K CB -0.186 32.163 32.500 -0.250 0.000 0.759 59 K HN 0.010 nan 8.250 nan 0.000 0.451 60 F N 1.941 121.841 119.950 -0.083 0.000 2.154 60 F HA -0.163 4.364 4.527 0.000 0.000 0.301 60 F C 2.055 177.869 175.800 0.024 0.000 1.087 60 F CA 0.912 58.950 58.000 0.062 0.000 1.274 60 F CB -1.215 37.867 39.000 0.137 0.000 1.009 60 F HN -0.073 nan 8.300 nan 0.000 0.485 61 L N -0.648 120.647 121.223 0.120 0.000 2.362 61 L HA -0.124 4.216 4.340 -0.000 0.000 0.219 61 L C 2.523 179.398 176.870 0.008 0.000 1.134 61 L CA 0.879 55.763 54.840 0.073 0.000 0.807 61 L CB -0.509 41.571 42.059 0.035 0.000 0.927 61 L HN 0.039 nan 8.230 nan 0.000 0.447 62 R N -0.972 119.459 120.500 -0.115 0.000 2.153 62 R HA -0.029 4.311 4.340 -0.000 0.000 0.218 62 R C 0.125 176.354 176.300 -0.119 0.000 1.072 62 R CA 0.140 56.144 56.100 -0.160 0.000 0.990 62 R CB 0.064 30.213 30.300 -0.251 0.000 0.889 62 R HN 0.185 nan 8.270 nan 0.000 0.452 63 Y N 0.555 120.900 120.300 0.074 0.000 2.526 63 Y HA -0.107 4.443 4.550 0.000 0.000 0.330 63 Y C 1.362 177.289 175.900 0.045 0.000 1.156 63 Y CA -0.264 57.871 58.100 0.059 0.000 1.419 63 Y CB 0.477 38.977 38.460 0.066 0.000 1.250 63 Y HN 0.086 nan 8.280 nan 0.000 0.540 64 N N 2.734 121.551 118.700 0.196 0.000 2.062 64 N HA -0.018 4.722 4.740 -0.000 0.000 0.191 64 N C -1.249 174.315 175.510 0.090 0.000 1.042 64 N CA 0.241 53.356 53.050 0.108 0.000 0.845 64 N CB -0.842 37.695 38.487 0.083 0.000 1.024 64 N HN 0.560 nan 8.380 nan 0.000 0.424 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.133 63.100 0.055 0.000 0.000 65 P CB 0.000 31.728 31.700 0.046 0.000 0.000