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 1n9s_1_H DATA FIRST_RESID 16 DATA SEQUENCE KPFLKGLVNH RVGVKLKFNS TEYRGTLVST DNYFNLQLNE AEEFVAGVSH DATA SEQUENCE GTLGEIFIRS NNVLYIRELP N 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 16 K HA 0.000 nan 4.320 nan 0.000 0.000 16 K C 0.000 176.639 176.600 0.066 0.000 0.000 16 K CA 0.000 56.316 56.287 0.048 0.000 0.000 16 K CB 0.000 32.514 32.500 0.023 0.000 0.000 17 P HA 0.045 nan 4.420 nan 0.000 0.263 17 P C -0.747 176.606 177.300 0.087 0.000 1.247 17 P CA 0.053 63.197 63.100 0.074 0.000 0.876 17 P CB -0.257 31.469 31.700 0.042 0.000 0.928 18 F N 4.239 124.167 119.950 -0.036 0.000 2.642 18 F HA -0.098 4.430 4.527 0.000 0.000 0.371 18 F C 1.648 177.361 175.800 -0.145 0.000 1.120 18 F CA 0.599 58.561 58.000 -0.064 0.000 1.331 18 F CB 0.336 39.313 39.000 -0.039 0.000 1.044 18 F HN 0.294 nan 8.300 nan 0.000 0.594 19 L N 2.742 123.849 121.223 -0.194 0.000 5.044 19 L HA -0.368 3.972 4.340 0.000 0.000 0.412 19 L C 1.846 178.652 176.870 -0.107 0.000 0.971 19 L CA 1.369 56.130 54.840 -0.131 0.000 1.411 19 L CB -1.291 40.692 42.059 -0.127 0.000 1.884 19 L HN 0.791 nan 8.230 nan 0.000 0.631 20 K N 1.259 121.611 120.400 -0.081 0.000 2.360 20 K HA -0.087 4.233 4.320 0.000 0.000 0.201 20 K C 1.623 178.194 176.600 -0.050 0.000 1.046 20 K CA 1.404 57.663 56.287 -0.047 0.000 0.945 20 K CB -0.097 32.385 32.500 -0.029 0.000 0.750 20 K HN 0.494 nan 8.250 nan 0.000 0.464 21 G N 0.338 109.078 108.800 -0.100 0.000 2.848 21 G HA2 -0.027 3.934 3.960 0.000 0.000 0.208 21 G HA3 -0.027 3.934 3.960 0.000 0.000 0.208 21 G C 0.964 175.738 174.900 -0.211 0.000 1.152 21 G CA 0.056 45.086 45.100 -0.117 0.000 0.789 21 G HN 0.245 nan 8.290 nan 0.000 0.531 22 L N 0.412 121.542 121.223 -0.155 0.000 2.966 22 L HA 0.235 4.575 4.340 0.000 0.000 0.262 22 L C 0.435 177.377 176.870 0.121 0.000 1.165 22 L CA -0.292 54.438 54.840 -0.183 0.000 0.978 22 L CB 0.871 42.842 42.059 -0.146 0.000 1.337 22 L HN -0.119 nan 8.230 nan 0.000 0.563 23 V N 1.262 121.245 119.914 0.115 0.000 2.901 23 V HA -0.072 4.048 4.120 0.000 0.000 0.307 23 V C 1.284 177.482 176.094 0.173 0.000 1.084 23 V CA 0.354 62.718 62.300 0.107 0.000 1.184 23 V CB 0.441 32.294 31.823 0.050 0.000 0.941 23 V HN 0.581 nan 8.190 nan 0.000 0.493 24 N N 1.211 119.946 118.700 0.057 0.000 2.714 24 N HA -0.191 4.549 4.740 0.000 0.000 0.250 24 N C -0.175 175.259 175.510 -0.126 0.000 1.117 24 N CA 1.054 54.083 53.050 -0.036 0.000 0.719 24 N CB -0.739 37.695 38.487 -0.089 0.000 1.081 24 N HN 0.926 nan 8.380 nan 0.000 0.557 25 H N -0.356 118.702 119.070 -0.019 0.000 2.731 25 H HA 0.421 4.977 4.556 0.000 0.000 0.368 25 H C 0.327 175.649 175.328 -0.011 0.000 1.168 25 H CA -0.592 55.447 56.048 -0.015 0.000 1.181 25 H CB 1.094 30.847 29.762 -0.015 0.000 1.743 25 H HN -0.045 nan 8.280 nan 0.000 0.547 26 R N 1.844 122.422 120.500 0.131 0.000 2.296 26 R HA 0.328 4.668 4.340 0.000 0.000 0.323 26 R C -0.721 175.621 176.300 0.069 0.000 1.067 26 R CA -0.298 55.845 56.100 0.071 0.000 0.946 26 R CB -0.101 30.225 30.300 0.044 0.000 0.991 26 R HN 0.470 nan 8.270 nan 0.000 0.448 27 V N 0.465 120.410 119.914 0.053 0.000 3.126 27 V HA 0.898 5.018 4.120 0.000 0.000 0.314 27 V C -0.088 176.026 176.094 0.033 0.000 1.138 27 V CA -0.935 61.391 62.300 0.044 0.000 1.034 27 V CB 2.070 33.922 31.823 0.048 0.000 1.075 27 V HN 0.722 nan 8.190 nan 0.000 0.442 28 G N 0.344 109.166 108.800 0.037 0.000 2.644 28 G HA2 0.596 4.556 3.960 0.000 0.000 0.300 28 G HA3 0.596 4.556 3.960 0.000 0.000 0.300 28 G C -1.214 173.700 174.900 0.022 0.000 1.395 28 G CA -0.553 44.553 45.100 0.010 0.000 0.964 28 G HN 0.921 nan 8.290 nan 0.000 0.511 29 V N 2.445 122.375 119.914 0.027 0.000 2.350 29 V HA 0.360 4.480 4.120 0.000 0.000 0.276 29 V C 0.237 176.266 176.094 -0.108 0.000 1.028 29 V CA -0.752 61.557 62.300 0.015 0.000 0.860 29 V CB 1.192 33.087 31.823 0.120 0.000 0.990 29 V HN 0.720 nan 8.190 nan 0.000 0.453 30 K N 5.495 125.721 120.400 -0.291 0.000 2.240 30 K HA 0.614 4.934 4.320 0.000 0.000 0.271 30 K C -0.666 175.715 176.600 -0.365 0.000 1.018 30 K CA -0.321 55.702 56.287 -0.440 0.000 0.874 30 K CB 0.848 32.822 32.500 -0.877 0.000 1.098 30 K HN 0.584 nan 8.250 nan 0.000 0.458 31 L N 4.161 125.166 121.223 -0.363 0.000 2.454 31 L HA 0.302 4.642 4.340 0.000 0.000 0.256 31 L C 1.204 177.825 176.870 -0.416 0.000 1.136 31 L CA -0.498 54.099 54.840 -0.406 0.000 0.804 31 L CB 0.757 42.441 42.059 -0.626 0.000 1.181 31 L HN 0.713 nan 8.230 nan 0.000 0.469 32 K N 0.803 120.981 120.400 -0.369 0.000 2.062 32 K HA 0.011 4.331 4.320 0.000 0.000 0.205 32 K C 0.054 176.584 176.600 -0.117 0.000 1.051 32 K CA 1.024 57.220 56.287 -0.152 0.000 0.941 32 K CB -0.224 32.303 32.500 0.045 0.000 0.719 32 K HN 0.379 nan 8.250 nan 0.000 0.440 33 F N 0.946 120.878 119.950 -0.029 0.000 2.399 33 F HA 0.472 4.999 4.527 0.000 0.000 0.334 33 F C 0.354 176.132 175.800 -0.036 0.000 1.097 33 F CA -1.404 56.581 58.000 -0.024 0.000 1.076 33 F CB 0.574 39.567 39.000 -0.011 0.000 1.162 33 F HN -0.033 nan 8.300 nan 0.000 0.495 34 N N 0.175 118.941 118.700 0.111 0.000 1.445 34 N HA -0.205 4.536 4.740 0.000 0.000 0.165 34 N C -0.451 175.026 175.510 -0.056 0.000 0.888 34 N CA 1.064 54.137 53.050 0.038 0.000 1.014 34 N CB -1.382 37.147 38.487 0.070 0.000 1.292 34 N HN 1.049 nan 8.380 nan 0.000 0.537 35 S N -1.449 114.192 115.700 -0.098 0.000 2.612 35 S HA 0.398 4.868 4.470 0.000 0.000 0.203 35 S C -0.786 173.712 174.600 -0.170 0.000 0.965 35 S CA -0.492 57.635 58.200 -0.121 0.000 1.157 35 S CB 0.382 63.539 63.200 -0.072 0.000 1.526 35 S HN 0.507 nan 8.310 nan 0.000 0.423 36 T N 2.281 116.687 114.554 -0.246 0.000 2.875 36 T HA 0.596 4.946 4.350 0.000 0.000 0.284 36 T C -0.527 173.938 174.700 -0.391 0.000 0.995 36 T CA -0.353 61.548 62.100 -0.332 0.000 1.060 36 T CB 1.557 70.191 68.868 -0.390 0.000 0.967 36 T HN 0.630 nan 8.240 nan 0.000 0.476 37 E N 1.602 121.568 120.200 -0.390 0.000 2.292 37 E HA 0.379 4.729 4.350 0.000 0.000 0.272 37 E C -1.578 174.809 176.600 -0.356 0.000 0.881 37 E CA -0.720 55.478 56.400 -0.337 0.000 0.754 37 E CB 1.336 30.917 29.700 -0.198 0.000 1.201 37 E HN 0.607 nan 8.360 nan 0.000 0.425 38 Y N 2.109 122.411 120.300 0.003 0.000 2.323 38 Y HA 0.480 5.030 4.550 0.000 0.000 0.331 38 Y C 0.439 176.374 175.900 0.060 0.000 1.092 38 Y CA -0.672 57.468 58.100 0.065 0.000 1.150 38 Y CB 1.516 39.994 38.460 0.031 0.000 1.200 38 Y HN 0.291 nan 8.280 nan 0.000 0.472 39 R N 1.250 121.921 120.500 0.285 0.000 2.740 39 R HA 0.827 5.168 4.340 0.000 0.000 0.282 39 R C -0.378 176.013 176.300 0.152 0.000 0.969 39 R CA -0.791 55.397 56.100 0.147 0.000 0.918 39 R CB 2.185 32.510 30.300 0.041 0.000 1.175 39 R HN 0.914 nan 8.270 nan 0.000 0.464 40 G N -0.039 108.814 108.800 0.087 0.000 2.323 40 G HA2 0.110 4.070 3.960 0.000 0.000 0.291 40 G HA3 0.110 4.070 3.960 0.000 0.000 0.291 40 G C -1.430 173.490 174.900 0.034 0.000 1.278 40 G CA -0.709 44.427 45.100 0.060 0.000 0.860 40 G HN 0.381 nan 8.290 nan 0.000 0.504 41 T N 0.947 115.509 114.554 0.014 0.000 2.799 41 T HA 0.476 4.826 4.350 0.000 0.000 0.286 41 T C -0.209 174.486 174.700 -0.008 0.000 0.973 41 T CA -0.219 61.886 62.100 0.008 0.000 1.035 41 T CB 1.323 70.188 68.868 -0.005 0.000 0.932 41 T HN 0.700 nan 8.240 nan 0.000 0.469 42 L N 6.293 127.523 121.223 0.011 0.000 2.325 42 L HA 0.303 4.643 4.340 0.000 0.000 0.284 42 L C 0.859 177.717 176.870 -0.020 0.000 1.089 42 L CA 0.382 55.217 54.840 -0.008 0.000 0.836 42 L CB 0.053 42.119 42.059 0.011 0.000 1.184 42 L HN 0.528 nan 8.230 nan 0.000 0.444 43 V N 3.367 123.246 119.914 -0.060 0.000 2.256 43 V HA 0.095 4.216 4.120 0.000 0.000 0.240 43 V C 1.089 177.158 176.094 -0.042 0.000 1.036 43 V CA 1.442 63.706 62.300 -0.059 0.000 1.008 43 V CB -0.188 31.571 31.823 -0.107 0.000 0.648 43 V HN 0.963 nan 8.190 nan 0.000 0.453 44 S N -2.103 113.561 115.700 -0.060 0.000 2.638 44 S HA 0.688 5.158 4.470 0.000 0.000 0.274 44 S C -0.650 173.933 174.600 -0.029 0.000 1.157 44 S CA 0.032 58.214 58.200 -0.030 0.000 0.826 44 S CB 2.458 65.651 63.200 -0.011 0.000 1.139 44 S HN 0.354 nan 8.310 nan 0.000 0.474 45 T N -0.342 114.208 114.554 -0.007 0.000 2.731 45 T HA 0.623 4.973 4.350 0.000 0.000 0.300 45 T C -2.591 172.123 174.700 0.023 0.000 1.283 45 T CA -0.352 61.746 62.100 -0.003 0.000 1.005 45 T CB 1.526 70.370 68.868 -0.039 0.000 1.420 45 T HN 1.033 nan 8.240 nan 0.000 0.503 46 D N 0.472 120.896 120.400 0.041 0.000 2.583 46 D HA 0.273 4.913 4.640 0.000 0.000 0.248 46 D C 0.151 176.506 176.300 0.091 0.000 1.209 46 D CA -0.693 53.349 54.000 0.069 0.000 0.848 46 D CB 0.884 41.734 40.800 0.083 0.000 1.431 46 D HN 0.542 nan 8.370 nan 0.000 0.436 47 N N -0.312 118.460 118.700 0.121 0.000 2.405 47 N HA -0.193 4.548 4.740 0.000 0.000 0.189 47 N C 0.807 176.426 175.510 0.182 0.000 1.021 47 N CA 1.015 54.146 53.050 0.134 0.000 0.891 47 N CB -0.186 38.391 38.487 0.150 0.000 0.955 47 N HN 0.422 nan 8.380 nan 0.000 0.443 48 Y N -0.304 120.040 120.300 0.074 0.000 2.578 48 Y HA 0.015 4.565 4.550 0.000 0.000 0.297 48 Y C 0.242 176.279 175.900 0.227 0.000 1.176 48 Y CA -0.056 58.114 58.100 0.117 0.000 1.315 48 Y CB -0.312 38.200 38.460 0.085 0.000 1.031 48 Y HN -0.097 nan 8.280 nan 0.000 0.524 49 F N -0.702 119.304 119.950 0.095 0.000 2.953 49 F HA -0.332 4.195 4.527 0.000 0.000 0.292 49 F C 0.041 175.900 175.800 0.098 0.000 0.747 49 F CA 0.205 58.239 58.000 0.056 0.000 1.222 49 F CB -1.368 37.617 39.000 -0.023 0.000 1.457 49 F HN 0.011 nan 8.300 nan 0.000 0.383 50 N N 1.464 120.317 118.700 0.255 0.000 2.518 50 N HA 0.757 5.497 4.740 0.000 0.000 0.283 50 N C -0.561 175.019 175.510 0.117 0.000 1.119 50 N CA 0.029 53.198 53.050 0.198 0.000 0.983 50 N CB 1.425 40.027 38.487 0.192 0.000 1.139 50 N HN 0.203 nan 8.380 nan 0.000 0.465 51 L N -0.767 120.507 121.223 0.085 0.000 2.518 51 L HA 0.470 4.810 4.340 0.000 0.000 0.257 51 L C -0.378 176.442 176.870 -0.083 0.000 0.980 51 L CA -0.841 54.005 54.840 0.010 0.000 0.837 51 L CB 1.557 43.615 42.059 -0.001 0.000 1.410 51 L HN 0.331 nan 8.230 nan 0.000 0.410 52 Q N 1.646 121.332 119.800 -0.191 0.000 2.368 52 Q HA 0.609 4.950 4.340 0.000 0.000 0.256 52 Q C -1.607 174.194 176.000 -0.333 0.000 0.980 52 Q CA -0.680 54.828 55.803 -0.492 0.000 0.887 52 Q CB 1.531 29.906 28.738 -0.605 0.000 1.221 52 Q HN 0.742 nan 8.270 nan 0.000 0.458 53 L N 4.316 125.351 121.223 -0.314 0.000 2.322 53 L HA 0.488 4.828 4.340 0.000 0.000 0.279 53 L C -0.729 176.038 176.870 -0.171 0.000 1.036 53 L CA -0.195 54.541 54.840 -0.173 0.000 0.807 53 L CB 1.539 43.530 42.059 -0.113 0.000 1.226 53 L HN 0.603 nan 8.230 nan 0.000 0.433 54 N N 2.682 121.324 118.700 -0.098 0.000 2.319 54 N HA 0.274 5.014 4.740 0.000 0.000 0.305 54 N C -0.810 174.688 175.510 -0.020 0.000 1.103 54 N CA -0.231 52.779 53.050 -0.068 0.000 0.815 54 N CB 1.455 39.906 38.487 -0.060 0.000 1.288 54 N HN 0.662 nan 8.380 nan 0.000 0.493 55 E N -0.285 119.912 120.200 -0.006 0.000 2.320 55 E HA -0.210 4.140 4.350 0.000 0.000 0.234 55 E C -0.713 175.917 176.600 0.050 0.000 1.183 55 E CA 0.365 56.778 56.400 0.022 0.000 0.713 55 E CB -1.110 28.605 29.700 0.024 0.000 1.226 55 E HN 0.637 nan 8.360 nan 0.000 0.382 56 A N 1.517 124.362 122.820 0.043 0.000 2.498 56 A HA 0.240 4.560 4.320 0.000 0.000 0.239 56 A C 0.285 177.951 177.584 0.136 0.000 1.068 56 A CA 0.507 52.595 52.037 0.085 0.000 0.766 56 A CB 0.508 19.527 19.000 0.032 0.000 1.003 56 A HN 0.348 nan 8.150 nan 0.000 0.497 57 E N 1.186 121.526 120.200 0.234 0.000 2.263 57 E HA 0.305 4.655 4.350 0.000 0.000 0.268 57 E C -0.861 175.915 176.600 0.294 0.000 0.884 57 E CA -0.417 56.111 56.400 0.213 0.000 0.766 57 E CB 1.186 31.061 29.700 0.291 0.000 1.196 57 E HN 0.771 nan 8.360 nan 0.000 0.416 58 E N 3.882 124.159 120.200 0.128 0.000 2.283 58 E HA 0.278 4.628 4.350 0.000 0.000 0.278 58 E C -1.373 175.146 176.600 -0.134 0.000 1.027 58 E CA -0.369 56.110 56.400 0.132 0.000 0.843 58 E CB 0.629 30.426 29.700 0.161 0.000 1.062 58 E HN 0.285 nan 8.360 nan 0.000 0.401 59 F N 2.985 122.836 119.950 -0.165 0.000 2.518 59 F HA 0.302 4.830 4.527 0.001 0.000 0.323 59 F C -0.578 175.053 175.800 -0.281 0.000 1.129 59 F CA -0.792 57.106 58.000 -0.170 0.000 0.920 59 F CB 1.911 40.843 39.000 -0.113 0.000 1.160 59 F HN 0.148 nan 8.300 nan 0.000 0.440 60 V N 3.572 123.357 119.914 -0.214 0.000 2.334 60 V HA 0.569 4.690 4.120 0.000 0.000 0.281 60 V C 0.466 176.481 176.094 -0.132 0.000 1.016 60 V CA -0.565 61.557 62.300 -0.296 0.000 0.832 60 V CB 0.888 32.316 31.823 -0.659 0.000 0.999 60 V HN 1.029 nan 8.190 nan 0.000 0.439 61 A N 4.153 126.927 122.820 -0.076 0.000 2.826 61 A HA -0.036 4.285 4.320 0.000 0.000 0.274 61 A C 1.626 179.222 177.584 0.021 0.000 1.443 61 A CA 1.374 53.396 52.037 -0.025 0.000 0.833 61 A CB -1.606 17.384 19.000 -0.017 0.000 1.023 61 A HN 2.610 nan 8.150 nan 0.000 0.600 62 G N -3.692 105.144 108.800 0.059 0.000 2.137 62 G HA2 0.104 4.064 3.960 0.000 0.000 0.237 62 G HA3 0.104 4.064 3.960 0.000 0.000 0.237 62 G C 0.084 175.139 174.900 0.257 0.000 1.002 62 G CA 0.415 45.597 45.100 0.136 0.000 0.702 62 G HN 1.835 nan 8.290 nan 0.000 0.515 63 V N 0.720 120.756 119.914 0.203 0.000 2.487 63 V HA 0.690 4.810 4.120 0.000 0.000 0.298 63 V C 0.854 176.935 176.094 -0.021 0.000 1.028 63 V CA -0.176 62.211 62.300 0.145 0.000 0.860 63 V CB 1.722 33.624 31.823 0.131 0.000 0.991 63 V HN 0.730 nan 8.190 nan 0.000 0.427 64 S N 3.594 119.144 115.700 -0.250 0.000 2.525 64 S HA 0.111 4.581 4.470 0.000 0.000 0.285 64 S C 0.539 175.061 174.600 -0.129 0.000 1.283 64 S CA 0.064 57.849 58.200 -0.692 0.000 1.072 64 S CB -0.127 62.717 63.200 -0.594 0.000 0.867 64 S HN 0.829 nan 8.310 nan 0.000 0.492 65 H N 3.580 122.447 119.070 -0.338 0.000 2.469 65 H HA 0.368 4.924 4.556 0.000 0.000 0.286 65 H C 1.131 176.381 175.328 -0.131 0.000 1.106 65 H CA -0.170 55.779 56.048 -0.164 0.000 1.055 65 H CB 0.092 29.796 29.762 -0.096 0.000 1.618 65 H HN 1.019 nan 8.280 nan 0.000 0.559 66 G N 0.424 109.176 108.800 -0.081 0.000 2.466 66 G HA2 -0.199 3.761 3.960 0.000 0.000 0.316 66 G HA3 -0.199 3.761 3.960 0.000 0.000 0.316 66 G C -0.758 174.118 174.900 -0.041 0.000 1.270 66 G CA -0.734 44.331 45.100 -0.057 0.000 0.982 66 G HN 0.160 nan 8.290 nan 0.000 0.506 67 T N 0.932 115.486 114.554 -0.000 0.000 2.879 67 T HA 0.625 4.975 4.350 0.000 0.000 0.290 67 T C 0.074 174.797 174.700 0.038 0.000 0.993 67 T CA -0.379 61.737 62.100 0.027 0.000 0.975 67 T CB 1.172 70.052 68.868 0.021 0.000 0.981 67 T HN 0.669 nan 8.240 nan 0.000 0.439 68 L N 1.912 123.166 121.223 0.052 0.000 2.334 68 L HA 0.684 5.024 4.340 0.000 0.000 0.275 68 L C 1.541 178.426 176.870 0.024 0.000 1.036 68 L CA -0.791 54.070 54.840 0.034 0.000 0.807 68 L CB 0.782 42.852 42.059 0.018 0.000 1.231 68 L HN 0.770 nan 8.230 nan 0.000 0.438 69 G N 0.976 109.789 108.800 0.022 0.000 2.632 69 G HA2 0.009 3.970 3.960 0.000 0.000 0.183 69 G HA3 0.009 3.970 3.960 0.000 0.000 0.183 69 G C 0.097 175.001 174.900 0.007 0.000 1.592 69 G CA -0.184 44.928 45.100 0.020 0.000 0.880 69 G HN 0.604 nan 8.290 nan 0.000 0.399 70 E N 0.332 120.544 120.200 0.020 0.000 2.200 70 E HA 0.454 4.804 4.350 0.000 0.000 0.283 70 E C -0.580 176.034 176.600 0.023 0.000 1.015 70 E CA -0.012 56.385 56.400 -0.007 0.000 0.819 70 E CB 1.788 31.520 29.700 0.055 0.000 1.081 70 E HN 0.210 nan 8.360 nan 0.000 0.397 71 I N 2.152 122.664 120.570 -0.096 0.000 2.740 71 I HA 0.388 4.558 4.170 0.000 0.000 0.303 71 I C -0.795 175.197 176.117 -0.209 0.000 1.044 71 I CA -0.954 60.319 61.300 -0.046 0.000 1.064 71 I CB 1.371 39.286 38.000 -0.143 0.000 1.249 71 I HN 0.324 nan 8.210 nan 0.000 0.433 72 F N 4.848 124.763 119.950 -0.058 0.000 2.500 72 F HA 0.504 5.031 4.527 0.000 0.000 0.349 72 F C 0.081 175.859 175.800 -0.036 0.000 1.127 72 F CA -0.408 57.573 58.000 -0.033 0.000 0.998 72 F CB 1.064 40.053 39.000 -0.019 0.000 1.237 72 F HN 0.083 nan 8.300 nan 0.000 0.439 73 I N 3.662 124.277 120.570 0.075 0.000 2.499 73 I HA 0.372 4.543 4.170 0.000 0.000 0.296 73 I C 0.356 176.541 176.117 0.114 0.000 0.992 73 I CA -0.861 60.474 61.300 0.057 0.000 1.297 73 I CB 1.071 39.084 38.000 0.022 0.000 1.410 73 I HN 0.399 nan 8.210 nan 0.000 0.507 74 R N 3.184 123.756 120.500 0.120 0.000 2.407 74 R HA 0.397 4.737 4.340 0.000 0.000 0.303 74 R C 0.946 177.339 176.300 0.156 0.000 0.981 74 R CA 0.206 56.391 56.100 0.142 0.000 0.905 74 R CB 1.665 32.041 30.300 0.128 0.000 1.099 74 R HN 0.933 nan 8.270 nan 0.000 0.459 75 S N 3.572 119.388 115.700 0.193 0.000 2.404 75 S HA -0.340 4.131 4.470 0.000 0.000 0.230 75 S C 1.405 176.070 174.600 0.107 0.000 1.046 75 S CA 2.513 60.826 58.200 0.189 0.000 1.135 75 S CB -0.745 62.586 63.200 0.218 0.000 1.056 75 S HN 0.811 nan 8.310 nan 0.000 0.426 76 N N 1.537 120.296 118.700 0.098 0.000 2.171 76 N HA -0.219 4.522 4.740 0.000 0.000 0.200 76 N C 1.197 176.753 175.510 0.077 0.000 0.991 76 N CA 1.612 54.702 53.050 0.066 0.000 0.906 76 N CB -0.426 38.115 38.487 0.089 0.000 1.060 76 N HN 0.558 nan 8.380 nan 0.000 0.510 77 N N 0.473 119.244 118.700 0.119 0.000 2.571 77 N HA -0.008 4.732 4.740 0.000 0.000 0.189 77 N C -0.419 175.102 175.510 0.017 0.000 1.154 77 N CA 0.346 53.482 53.050 0.144 0.000 0.907 77 N CB 0.311 38.922 38.487 0.207 0.000 0.977 77 N HN 0.057 nan 8.380 nan 0.000 0.449 78 V N 1.935 121.855 119.914 0.010 0.000 2.465 78 V HA 0.078 4.198 4.120 0.000 0.000 0.279 78 V C 1.192 177.236 176.094 -0.083 0.000 1.045 78 V CA -0.339 61.944 62.300 -0.029 0.000 0.938 78 V CB 1.954 33.810 31.823 0.055 0.000 0.986 78 V HN 0.003 nan 8.190 nan 0.000 0.467 79 L N 5.618 126.766 121.223 -0.126 0.000 2.116 79 L HA 0.327 4.667 4.340 0.000 0.000 0.200 79 L C 0.219 177.089 176.870 0.000 0.000 1.084 79 L CA 1.415 56.193 54.840 -0.104 0.000 0.766 79 L CB -0.028 41.927 42.059 -0.174 0.000 0.930 79 L HN 0.777 nan 8.230 nan 0.000 0.453 80 Y N -2.417 117.884 120.300 0.001 0.000 2.725 80 Y HA 0.680 5.230 4.550 0.000 0.000 0.333 80 Y C -1.280 174.687 175.900 0.112 0.000 1.242 80 Y CA -2.351 55.787 58.100 0.063 0.000 1.059 80 Y CB 0.435 38.919 38.460 0.040 0.000 1.306 80 Y HN -0.101 nan 8.280 nan 0.000 0.454 81 I N 2.731 123.596 120.570 0.492 0.000 2.533 81 I HA 0.636 4.806 4.170 0.000 0.000 0.290 81 I C -0.704 175.595 176.117 0.303 0.000 1.056 81 I CA -1.071 60.428 61.300 0.332 0.000 1.057 81 I CB 2.237 40.387 38.000 0.249 0.000 1.240 81 I HN 0.831 nan 8.210 nan 0.000 0.423 82 R N 3.637 124.279 120.500 0.236 0.000 2.919 82 R HA 0.621 4.962 4.340 0.000 0.000 0.260 82 R C -0.908 175.429 176.300 0.063 0.000 1.067 82 R CA -0.892 55.283 56.100 0.125 0.000 1.003 82 R CB 2.071 32.443 30.300 0.120 0.000 1.192 82 R HN 0.650 nan 8.270 nan 0.000 0.488 83 E N 2.631 122.842 120.200 0.018 0.000 2.146 83 E HA 0.232 4.582 4.350 0.000 0.000 0.282 83 E C -0.853 175.755 176.600 0.013 0.000 0.989 83 E CA -0.721 55.682 56.400 0.005 0.000 0.799 83 E CB 0.964 30.641 29.700 -0.039 0.000 1.088 83 E HN 0.484 nan 8.360 nan 0.000 0.397 84 L N 5.709 126.942 121.223 0.017 0.000 2.397 84 L HA 0.279 4.619 4.340 0.000 0.000 0.271 84 L C -1.367 175.507 176.870 0.007 0.000 1.148 84 L CA -1.874 52.964 54.840 -0.003 0.000 0.825 84 L CB 0.371 42.416 42.059 -0.025 0.000 1.117 84 L HN 0.582 nan 8.230 nan 0.000 0.456 85 P 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