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 2pjy_1_C DATA FIRST_RESID 9 DATA SEQUENCE ALQcFCHLCT KDNFTcVTDG LcFVSVTETT DKVIHNSScI AEIDLIPRDR DATA SEQUENCE PFVcAPSSKT GSVTTTYccN QDHcNKIEL 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.577 177.584 -0.011 0.000 1.274 9 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 9 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 10 L N 1.245 122.459 121.223 -0.015 0.000 2.399 10 L HA 0.654 4.990 4.340 -0.006 0.000 0.265 10 L C 0.666 177.507 176.870 -0.047 0.000 1.089 10 L CA 0.217 55.040 54.840 -0.028 0.000 0.802 10 L CB 1.427 43.476 42.059 -0.017 0.000 1.180 10 L HN 0.783 nan 8.230 nan 0.000 0.454 11 Q N 1.226 120.965 119.800 -0.102 0.000 2.347 11 Q HA 0.459 4.796 4.340 -0.006 0.000 0.265 11 Q C -1.773 174.071 176.000 -0.259 0.000 1.024 11 Q CA -0.462 55.236 55.803 -0.175 0.000 0.731 11 Q CB 1.296 29.888 28.738 -0.243 0.000 1.245 11 Q HN 0.721 nan 8.270 nan 0.000 0.472 12 c N 2.682 121.236 118.600 -0.076 0.000 2.454 12 c HA 0.497 5.064 4.570 -0.006 0.000 0.336 12 c C -0.176 174.040 174.090 0.210 0.000 1.189 12 c CA -1.026 55.333 56.329 0.049 0.000 1.877 12 c CB 0.507 43.069 42.510 0.086 0.000 2.348 12 c HN 0.877 nan 8.230 nan 0.000 0.508 13 F N 2.017 122.081 119.950 0.190 0.000 2.543 13 F HA 0.393 4.919 4.527 -0.002 0.000 0.375 13 F C 0.278 176.218 175.800 0.232 0.000 1.075 13 F CA -0.396 57.757 58.000 0.255 0.000 1.225 13 F CB 0.203 39.345 39.000 0.236 0.000 1.099 13 F HN 0.711 nan 8.300 nan 0.000 0.561 14 C N 9.276 128.308 119.300 -0.446 0.000 2.407 14 C HA 0.307 4.764 4.460 -0.006 0.000 0.328 14 C C 1.256 175.973 174.990 -0.456 0.000 1.137 14 C CA -0.467 58.337 59.018 -0.358 0.000 1.390 14 C CB -0.720 26.946 27.740 -0.123 0.000 1.989 14 C HN 0.998 nan 8.230 nan 0.000 0.432 15 H N 3.850 122.575 119.070 -0.575 0.000 2.491 15 H HA -0.027 4.526 4.556 -0.004 0.000 0.290 15 H C 1.075 176.438 175.328 0.058 0.000 1.050 15 H CA 1.415 57.318 56.048 -0.241 0.000 1.309 15 H CB -0.135 29.591 29.762 -0.059 0.000 1.392 15 H HN 0.712 nan 8.280 nan 0.000 0.554 16 L N 0.483 121.374 121.223 -0.553 0.000 2.375 16 L HA 0.054 4.391 4.340 -0.006 0.000 0.215 16 L C 1.179 177.950 176.870 -0.165 0.000 1.108 16 L CA -0.004 54.618 54.840 -0.364 0.000 0.830 16 L CB 0.135 41.940 42.059 -0.423 0.000 0.959 16 L HN 0.145 nan 8.230 nan 0.000 0.457 17 C N 1.444 120.654 119.300 -0.149 0.000 3.183 17 C HA 0.036 4.492 4.460 -0.006 0.000 0.545 17 C C 2.306 177.101 174.990 -0.326 0.000 1.044 17 C CA 0.293 59.209 59.018 -0.170 0.000 1.117 17 C CB -1.931 25.732 27.740 -0.128 0.000 1.393 17 C HN 0.539 nan 8.230 nan 0.000 0.611 18 T N -1.072 113.301 114.554 -0.302 0.000 2.821 18 T HA -0.161 4.186 4.350 -0.006 0.000 0.267 18 T C 1.623 176.069 174.700 -0.423 0.000 1.046 18 T CA 1.130 62.954 62.100 -0.460 0.000 1.139 18 T CB -0.048 68.717 68.868 -0.172 0.000 0.871 18 T HN 0.639 nan 8.240 nan 0.000 0.454 19 K N 0.837 121.088 120.400 -0.249 0.000 2.366 19 K HA 0.043 4.359 4.320 -0.006 0.000 0.198 19 K C 0.571 177.067 176.600 -0.174 0.000 1.044 19 K CA 0.942 57.122 56.287 -0.178 0.000 0.973 19 K CB 0.078 32.511 32.500 -0.111 0.000 0.767 19 K HN 0.359 nan 8.250 nan 0.000 0.475 20 D N 0.355 120.633 120.400 -0.204 0.000 2.427 20 D HA 0.001 4.637 4.640 -0.006 0.000 0.224 20 D C -0.478 175.735 176.300 -0.144 0.000 1.157 20 D CA -0.018 53.900 54.000 -0.137 0.000 0.828 20 D CB -0.067 40.677 40.800 -0.093 0.000 0.974 20 D HN 0.015 nan 8.370 nan 0.000 0.498 21 N N 0.707 119.246 118.700 -0.269 0.000 2.727 21 N HA -0.288 4.449 4.740 -0.006 0.000 0.249 21 N C -0.719 174.772 175.510 -0.031 0.000 1.048 21 N CA 0.230 53.151 53.050 -0.215 0.000 0.714 21 N CB -1.635 36.844 38.487 -0.014 0.000 0.959 21 N HN 0.208 nan 8.380 nan 0.000 0.544 22 F N -3.217 116.757 119.950 0.040 0.000 3.091 22 F HA -0.295 4.229 4.527 -0.006 0.000 0.288 22 F C 0.613 176.446 175.800 0.055 0.000 0.907 22 F CA 1.210 59.220 58.000 0.017 0.000 1.028 22 F CB -2.639 36.438 39.000 0.129 0.000 1.022 22 F HN 0.367 nan 8.300 nan 0.000 0.665 23 T N -2.270 112.365 114.554 0.136 0.000 2.912 23 T HA 0.759 5.105 4.350 -0.006 0.000 0.299 23 T C -0.315 174.420 174.700 0.058 0.000 1.052 23 T CA -0.516 61.681 62.100 0.161 0.000 0.996 23 T CB 2.040 71.050 68.868 0.237 0.000 1.070 23 T HN 0.621 nan 8.240 nan 0.000 0.465 24 c N 0.742 119.370 118.600 0.047 0.000 2.561 24 c HA 0.927 5.494 4.570 -0.006 0.000 0.319 24 c C -0.286 173.809 174.090 0.009 0.000 1.198 24 c CA -0.968 55.368 56.329 0.011 0.000 1.665 24 c CB 0.610 43.117 42.510 -0.005 0.000 2.258 24 c HN 0.856 nan 8.230 nan 0.000 0.493 25 V N 2.197 122.111 119.914 -0.000 0.000 2.357 25 V HA 0.708 4.824 4.120 -0.006 0.000 0.284 25 V C 0.392 176.481 176.094 -0.008 0.000 1.018 25 V CA 0.281 62.578 62.300 -0.005 0.000 0.841 25 V CB 1.040 32.862 31.823 -0.002 0.000 0.991 25 V HN 1.124 nan 8.190 nan 0.000 0.437 26 T N 1.567 116.115 114.554 -0.009 0.000 2.887 26 T HA 0.397 4.744 4.350 -0.006 0.000 0.292 26 T C -0.011 174.684 174.700 -0.009 0.000 1.087 26 T CA -0.403 61.692 62.100 -0.009 0.000 1.009 26 T CB 1.877 70.741 68.868 -0.007 0.000 1.203 26 T HN 0.844 nan 8.240 nan 0.000 0.518 27 D N 0.339 120.733 120.400 -0.010 0.000 2.402 27 D HA 0.265 4.902 4.640 -0.006 0.000 0.216 27 D C 0.923 177.218 176.300 -0.009 0.000 1.128 27 D CA -0.278 53.716 54.000 -0.009 0.000 0.833 27 D CB 0.143 40.937 40.800 -0.009 0.000 0.971 27 D HN 0.555 nan 8.370 nan 0.000 0.503 28 G N 0.230 109.024 108.800 -0.009 0.000 3.306 28 G HA2 0.587 4.544 3.960 -0.006 0.000 0.202 28 G HA3 0.587 4.544 3.960 -0.006 0.000 0.202 28 G C -0.444 174.456 174.900 0.000 0.000 1.673 28 G CA -0.432 44.663 45.100 -0.009 0.000 0.776 28 G HN 0.143 nan 8.290 nan 0.000 0.740 29 L N -0.618 120.610 121.223 0.009 0.000 2.327 29 L HA 0.496 4.832 4.340 -0.006 0.000 0.258 29 L C -0.767 176.143 176.870 0.067 0.000 1.024 29 L CA -1.037 53.821 54.840 0.031 0.000 0.825 29 L CB 2.500 44.577 42.059 0.030 0.000 1.386 29 L HN 0.355 nan 8.230 nan 0.000 0.417 30 c N 0.686 119.342 118.600 0.093 0.000 2.405 30 c HA 0.571 5.138 4.570 -0.006 0.000 0.365 30 c C -0.209 174.015 174.090 0.224 0.000 1.233 30 c CA -0.503 55.913 56.329 0.145 0.000 2.230 30 c CB 0.332 42.924 42.510 0.136 0.000 2.443 30 c HN 0.487 nan 8.230 nan 0.000 0.556 31 F N 1.686 121.676 119.950 0.066 0.000 2.551 31 F HA 0.781 5.308 4.527 -0.000 0.000 0.316 31 F C -0.660 175.183 175.800 0.072 0.000 1.089 31 F CA -0.543 57.493 58.000 0.060 0.000 0.915 31 F CB 1.398 40.405 39.000 0.012 0.000 1.186 31 F HN 0.433 nan 8.300 nan 0.000 0.456 32 V N 2.672 122.125 119.914 -0.769 0.000 2.925 32 V HA 0.770 4.886 4.120 -0.006 0.000 0.311 32 V C -1.098 174.455 176.094 -0.901 0.000 1.104 32 V CA -0.850 61.081 62.300 -0.614 0.000 0.954 32 V CB 1.553 33.206 31.823 -0.282 0.000 1.022 32 V HN 0.877 nan 8.190 nan 0.000 0.427 33 S N 1.436 116.832 115.700 -0.508 0.000 2.548 33 S HA 0.878 5.345 4.470 -0.006 0.000 0.276 33 S C -1.242 173.273 174.600 -0.141 0.000 1.129 33 S CA -0.751 57.288 58.200 -0.267 0.000 0.931 33 S CB 1.923 65.105 63.200 -0.030 0.000 1.068 33 S HN 0.727 nan 8.310 nan 0.000 0.480 34 V N 2.435 122.304 119.914 -0.074 0.000 2.443 34 V HA 0.531 4.648 4.120 -0.006 0.000 0.293 34 V C -0.280 175.811 176.094 -0.005 0.000 1.021 34 V CA -0.484 61.795 62.300 -0.034 0.000 0.848 34 V CB 1.755 33.561 31.823 -0.029 0.000 0.998 34 V HN 1.033 nan 8.190 nan 0.000 0.424 35 T N 4.498 119.056 114.554 0.006 0.000 2.767 35 T HA 0.545 4.891 4.350 -0.006 0.000 0.288 35 T C -0.334 174.373 174.700 0.012 0.000 0.963 35 T CA -0.436 61.673 62.100 0.015 0.000 1.019 35 T CB 0.926 69.808 68.868 0.022 0.000 0.923 35 T HN 0.738 nan 8.240 nan 0.000 0.468 36 E N 1.963 122.170 120.200 0.012 0.000 2.373 36 E HA 0.372 4.719 4.350 -0.006 0.000 0.251 36 E C -1.080 175.526 176.600 0.010 0.000 0.923 36 E CA -0.655 55.750 56.400 0.009 0.000 0.798 36 E CB 1.402 31.105 29.700 0.005 0.000 1.303 36 E HN 0.472 nan 8.360 nan 0.000 0.412 37 T N 1.597 116.157 114.554 0.010 0.000 3.103 37 T HA 0.193 4.540 4.350 -0.006 0.000 0.352 37 T C -0.708 173.996 174.700 0.008 0.000 1.048 37 T CA -0.813 61.293 62.100 0.010 0.000 1.175 37 T CB 1.069 69.944 68.868 0.012 0.000 1.029 37 T HN 0.454 nan 8.240 nan 0.000 0.498 38 T N 3.232 117.790 114.554 0.006 0.000 3.173 38 T HA -0.103 4.244 4.350 -0.006 0.000 0.441 38 T C -0.260 174.442 174.700 0.003 0.000 0.771 38 T CA 0.267 62.369 62.100 0.004 0.000 2.303 38 T CB -1.452 67.419 68.868 0.005 0.000 1.682 38 T HN 0.910 nan 8.240 nan 0.000 0.651 39 D N -0.088 120.313 120.400 0.002 0.000 2.746 39 D HA -0.152 4.485 4.640 -0.006 0.000 0.241 39 D C 0.240 176.540 176.300 0.001 0.000 1.140 39 D CA 2.003 56.003 54.000 -0.000 0.000 0.707 39 D CB -0.685 40.114 40.800 -0.001 0.000 1.034 39 D HN 1.170 nan 8.370 nan 0.000 0.423 40 K N -2.484 117.918 120.400 0.002 0.000 2.542 40 K HA 0.675 4.992 4.320 -0.006 0.000 0.259 40 K C -0.852 175.751 176.600 0.005 0.000 0.932 40 K CA -1.184 55.105 56.287 0.004 0.000 0.820 40 K CB 2.152 34.657 32.500 0.008 0.000 1.345 40 K HN -0.004 nan 8.250 nan 0.000 0.432 41 V N -0.023 119.895 119.914 0.006 0.000 2.419 41 V HA 0.530 4.647 4.120 -0.006 0.000 0.287 41 V C -0.538 175.568 176.094 0.021 0.000 1.017 41 V CA -0.806 61.499 62.300 0.010 0.000 0.844 41 V CB 0.802 32.626 31.823 0.003 0.000 1.011 41 V HN 0.802 nan 8.190 nan 0.000 0.429 42 I N 4.577 125.161 120.570 0.023 0.000 2.297 42 I HA 0.397 4.564 4.170 -0.006 0.000 0.291 42 I C -0.018 176.114 176.117 0.025 0.000 1.033 42 I CA -0.267 61.049 61.300 0.027 0.000 1.253 42 I CB 0.632 38.645 38.000 0.022 0.000 1.396 42 I HN 0.782 nan 8.210 nan 0.000 0.476 43 H N 7.179 126.197 119.070 -0.085 0.000 2.517 43 H HA 0.366 4.919 4.556 -0.005 0.000 0.317 43 H C -0.704 174.475 175.328 -0.249 0.000 1.080 43 H CA -0.285 55.687 56.048 -0.126 0.000 1.301 43 H CB 0.792 30.491 29.762 -0.105 0.000 1.425 43 H HN 0.499 nan 8.280 nan 0.000 0.471 44 N N 3.949 122.312 118.700 -0.562 0.000 2.549 44 N HA 0.166 4.902 4.740 -0.006 0.000 0.281 44 N C -1.630 173.722 175.510 -0.263 0.000 1.084 44 N CA -0.369 52.437 53.050 -0.406 0.000 0.862 44 N CB 1.542 40.007 38.487 -0.038 0.000 1.333 44 N HN 0.529 nan 8.380 nan 0.000 0.523 45 S N 1.029 116.667 115.700 -0.104 0.000 2.519 45 S HA 0.741 5.208 4.470 -0.006 0.000 0.309 45 S C -0.473 174.257 174.600 0.217 0.000 1.100 45 S CA -0.590 57.672 58.200 0.102 0.000 1.059 45 S CB 1.375 64.688 63.200 0.189 0.000 1.008 45 S HN 0.692 nan 8.310 nan 0.000 0.478 46 S N 0.871 116.689 115.700 0.196 0.000 2.672 46 S HA 0.654 5.121 4.470 -0.006 0.000 0.271 46 S C -1.024 173.647 174.600 0.118 0.000 1.171 46 S CA -0.821 57.450 58.200 0.119 0.000 0.817 46 S CB 0.453 63.709 63.200 0.094 0.000 1.150 46 S HN 0.631 nan 8.310 nan 0.000 0.478 47 c N 1.208 119.839 118.600 0.051 0.000 2.358 47 c HA 0.709 5.276 4.570 -0.006 0.000 0.342 47 c C -0.155 173.933 174.090 -0.004 0.000 1.234 47 c CA -0.594 55.756 56.329 0.036 0.000 1.969 47 c CB -0.381 42.136 42.510 0.011 0.000 2.346 47 c HN 0.681 nan 8.230 nan 0.000 0.525 48 I N 2.969 123.533 120.570 -0.011 0.000 2.389 48 I HA 0.437 4.604 4.170 -0.006 0.000 0.288 48 I C 0.611 176.700 176.117 -0.046 0.000 0.999 48 I CA -0.148 61.114 61.300 -0.064 0.000 1.129 48 I CB 1.167 39.098 38.000 -0.115 0.000 1.288 48 I HN 0.751 nan 8.210 nan 0.000 0.444 49 A N 4.676 127.465 122.820 -0.051 0.000 2.425 49 A HA 0.106 4.423 4.320 -0.006 0.000 0.242 49 A C 1.210 178.770 177.584 -0.040 0.000 1.077 49 A CA -0.089 51.925 52.037 -0.038 0.000 0.781 49 A CB 0.325 19.304 19.000 -0.035 0.000 1.020 49 A HN 0.909 nan 8.150 nan 0.000 0.494 50 E N 0.789 120.972 120.200 -0.028 0.000 2.204 50 E HA -0.152 4.195 4.350 -0.006 0.000 0.195 50 E C 1.276 177.862 176.600 -0.023 0.000 0.990 50 E CA 1.240 57.625 56.400 -0.024 0.000 0.821 50 E CB -0.230 29.461 29.700 -0.015 0.000 0.750 50 E HN 0.762 nan 8.360 nan 0.000 0.477 51 I N 0.652 121.209 120.570 -0.022 0.000 2.546 51 I HA -0.163 4.003 4.170 -0.006 0.000 0.255 51 I C 1.197 177.301 176.117 -0.023 0.000 1.163 51 I CA 0.790 62.080 61.300 -0.016 0.000 1.457 51 I CB -0.027 37.965 38.000 -0.013 0.000 1.092 51 I HN -0.048 nan 8.210 nan 0.000 0.434 52 D N 0.769 121.142 120.400 -0.044 0.000 2.349 52 D HA 0.144 4.781 4.640 -0.006 0.000 0.215 52 D C 0.457 176.690 176.300 -0.112 0.000 1.016 52 D CA 0.509 54.467 54.000 -0.070 0.000 0.870 52 D CB 0.086 40.831 40.800 -0.091 0.000 0.917 52 D HN 0.202 nan 8.370 nan 0.000 0.524 53 L N 1.423 122.593 121.223 -0.089 0.000 2.283 53 L HA 0.350 4.687 4.340 -0.006 0.000 0.287 53 L C -0.264 176.577 176.870 -0.048 0.000 1.073 53 L CA -0.155 54.622 54.840 -0.104 0.000 0.822 53 L CB 0.849 42.866 42.059 -0.070 0.000 1.186 53 L HN -0.178 nan 8.230 nan 0.000 0.436 54 I N 6.171 126.717 120.570 -0.041 0.000 2.420 54 I HA 0.343 4.510 4.170 -0.006 0.000 0.282 54 I C -2.027 174.208 176.117 0.197 0.000 1.019 54 I CA -1.730 59.639 61.300 0.116 0.000 1.130 54 I CB 1.664 39.833 38.000 0.281 0.000 1.262 54 I HN 0.391 nan 8.210 nan 0.000 0.454 55 P HA 0.311 nan 4.420 nan 0.000 0.293 55 P C 0.198 177.514 177.300 0.027 0.000 1.304 55 P CA -0.450 62.685 63.100 0.059 0.000 0.767 55 P CB 0.991 32.720 31.700 0.049 0.000 1.247 56 R N -0.382 120.126 120.500 0.014 0.000 2.148 56 R HA -0.060 4.276 4.340 -0.006 0.000 0.227 56 R C 1.571 177.873 176.300 0.003 0.000 1.103 56 R CA 1.411 57.512 56.100 0.002 0.000 0.983 56 R CB -0.422 29.878 30.300 0.001 0.000 0.874 56 R HN 0.517 nan 8.270 nan 0.000 0.451 57 D N 0.146 120.552 120.400 0.010 0.000 2.162 57 D HA -0.087 4.550 4.640 -0.006 0.000 0.203 57 D C 0.678 176.984 176.300 0.010 0.000 0.967 57 D CA 0.872 54.877 54.000 0.009 0.000 0.840 57 D CB 0.224 41.031 40.800 0.012 0.000 0.972 57 D HN 0.058 nan 8.370 nan 0.000 0.482 58 R N 0.947 121.459 120.500 0.020 0.000 3.107 58 R HA 0.173 4.510 4.340 -0.006 0.000 0.251 58 R C -2.995 173.330 176.300 0.043 0.000 1.818 58 R CA -1.117 54.997 56.100 0.025 0.000 1.228 58 R CB 1.713 32.031 30.300 0.030 0.000 1.459 58 R HN -0.162 nan 8.270 nan 0.000 0.520 59 P HA 0.055 nan 4.420 nan 0.000 0.271 59 P C 0.494 177.784 177.300 -0.016 0.000 1.216 59 P CA -0.263 62.820 63.100 -0.028 0.000 0.771 59 P CB 0.263 31.897 31.700 -0.111 0.000 0.864 60 F N 1.834 121.787 119.950 0.005 0.000 2.407 60 F HA -0.081 4.441 4.527 -0.009 0.000 0.299 60 F C 1.377 177.191 175.800 0.023 0.000 1.097 60 F CA 0.537 58.544 58.000 0.011 0.000 1.422 60 F CB -1.557 37.445 39.000 0.004 0.000 1.067 60 F HN -0.050 nan 8.300 nan 0.000 0.539 61 V N -0.512 118.998 119.914 -0.673 0.000 2.759 61 V HA -0.244 3.873 4.120 -0.006 0.000 0.256 61 V C 2.061 178.133 176.094 -0.037 0.000 1.080 61 V CA 1.398 63.437 62.300 -0.436 0.000 1.101 61 V CB -1.222 30.235 31.823 -0.610 0.000 0.698 61 V HN 0.636 nan 8.190 nan 0.000 0.477 62 c N 0.597 119.193 118.600 -0.008 0.000 2.697 62 c HA 0.554 5.121 4.570 -0.006 0.000 0.267 62 c C 1.602 175.734 174.090 0.069 0.000 1.278 62 c CA -0.702 55.681 56.329 0.091 0.000 1.708 62 c CB -1.519 41.012 42.510 0.035 0.000 1.860 62 c HN 0.490 nan 8.230 nan 0.000 0.589 63 A N 3.581 126.449 122.820 0.080 0.000 2.491 63 A HA 0.425 4.742 4.320 -0.006 0.000 0.261 63 A C -1.669 175.960 177.584 0.075 0.000 1.101 63 A CA -0.466 51.618 52.037 0.078 0.000 0.772 63 A CB -0.086 18.978 19.000 0.108 0.000 1.043 63 A HN 0.356 nan 8.150 nan 0.000 0.501 64 P HA 0.052 nan 4.420 nan 0.000 0.282 64 P C 1.057 178.385 177.300 0.047 0.000 1.286 64 P CA 0.272 63.397 63.100 0.041 0.000 0.777 64 P CB 0.407 32.121 31.700 0.024 0.000 1.184 65 S N -1.009 114.716 115.700 0.041 0.000 2.419 65 S HA -0.154 4.313 4.470 -0.006 0.000 0.233 65 S C 1.877 176.497 174.600 0.034 0.000 1.016 65 S CA 1.547 59.770 58.200 0.039 0.000 0.974 65 S CB -1.702 61.517 63.200 0.032 0.000 0.786 65 S HN 0.606 nan 8.310 nan 0.000 0.492 66 S N 1.546 117.264 115.700 0.030 0.000 2.481 66 S HA 0.094 4.560 4.470 -0.006 0.000 0.231 66 S C 1.555 176.172 174.600 0.028 0.000 0.996 66 S CA 0.524 58.739 58.200 0.026 0.000 0.942 66 S CB -0.257 62.956 63.200 0.021 0.000 0.768 66 S HN 0.660 nan 8.310 nan 0.000 0.520 67 K N -0.108 120.313 120.400 0.036 0.000 2.329 67 K HA 0.167 4.484 4.320 -0.006 0.000 0.198 67 K C 2.321 178.950 176.600 0.047 0.000 1.085 67 K CA 0.837 57.148 56.287 0.040 0.000 0.961 67 K CB -0.359 32.169 32.500 0.046 0.000 0.971 67 K HN 0.281 nan 8.250 nan 0.000 0.502 68 T N -0.805 113.783 114.554 0.057 0.000 2.851 68 T HA 0.005 4.352 4.350 -0.006 0.000 0.262 68 T C 1.196 175.927 174.700 0.051 0.000 1.043 68 T CA 1.656 63.797 62.100 0.067 0.000 1.140 68 T CB 0.044 68.965 68.868 0.087 0.000 0.872 68 T HN 0.460 nan 8.240 nan 0.000 0.446 69 G N -0.335 108.491 108.800 0.043 0.000 4.251 69 G HA2 0.102 4.059 3.960 -0.006 0.000 0.221 69 G HA3 0.102 4.059 3.960 -0.006 0.000 0.221 69 G C 0.431 175.350 174.900 0.031 0.000 0.836 69 G CA 0.430 45.551 45.100 0.034 0.000 1.033 69 G HN 1.353 nan 8.290 nan 0.000 0.759 70 S N -2.188 113.531 115.700 0.032 0.000 3.521 70 S HA -0.297 4.170 4.470 -0.006 0.000 0.328 70 S C 1.502 176.118 174.600 0.027 0.000 1.165 70 S CA 1.764 59.980 58.200 0.028 0.000 0.941 70 S CB -2.288 60.925 63.200 0.022 0.000 0.951 70 S HN 1.273 nan 8.310 nan 0.000 0.539 71 V N 0.678 120.611 119.914 0.032 0.000 2.341 71 V HA 0.209 4.325 4.120 -0.006 0.000 0.240 71 V C 1.629 177.742 176.094 0.031 0.000 1.035 71 V CA 1.608 63.926 62.300 0.031 0.000 1.033 71 V CB -0.489 31.355 31.823 0.035 0.000 0.678 71 V HN 1.111 nan 8.190 nan 0.000 0.464 72 T N -2.421 112.156 114.554 0.039 0.000 2.916 72 T HA 0.487 4.833 4.350 -0.006 0.000 0.292 72 T C -0.456 174.266 174.700 0.036 0.000 1.055 72 T CA -0.382 61.740 62.100 0.036 0.000 1.009 72 T CB 1.959 70.854 68.868 0.045 0.000 1.118 72 T HN 0.139 nan 8.240 nan 0.000 0.497 73 T N 1.849 116.415 114.554 0.021 0.000 2.767 73 T HA 0.609 4.955 4.350 -0.006 0.000 0.284 73 T C 0.009 174.705 174.700 -0.007 0.000 0.973 73 T CA -0.397 61.714 62.100 0.018 0.000 0.996 73 T CB 0.265 69.144 68.868 0.018 0.000 0.927 73 T HN 1.045 nan 8.240 nan 0.000 0.456 74 T N 2.964 117.520 114.554 0.003 0.000 2.895 74 T HA 0.598 4.944 4.350 -0.006 0.000 0.283 74 T C -1.106 173.562 174.700 -0.052 0.000 1.014 74 T CA -0.780 61.274 62.100 -0.077 0.000 1.037 74 T CB 1.233 70.139 68.868 0.063 0.000 1.006 74 T HN 0.638 nan 8.240 nan 0.000 0.468 75 Y N 0.726 120.816 120.300 -0.351 0.000 2.346 75 Y HA 0.564 5.110 4.550 -0.007 0.000 0.332 75 Y C -1.036 174.730 175.900 -0.223 0.000 0.985 75 Y CA -1.022 56.943 58.100 -0.225 0.000 1.112 75 Y CB 1.304 39.648 38.460 -0.195 0.000 1.170 75 Y HN 1.042 nan 8.280 nan 0.000 0.447 76 c N 4.546 122.963 118.600 -0.306 0.000 2.493 76 c HA 0.823 5.389 4.570 -0.006 0.000 0.326 76 c C -0.686 173.274 174.090 -0.217 0.000 1.200 76 c CA -0.814 55.445 56.329 -0.118 0.000 1.739 76 c CB 0.688 43.190 42.510 -0.014 0.000 2.300 76 c HN 0.972 nan 8.230 nan 0.000 0.500 77 c N 4.038 122.620 118.600 -0.030 0.000 3.171 77 c HA 0.568 5.135 4.570 -0.006 0.000 0.336 77 c C 0.125 174.236 174.090 0.033 0.000 1.198 77 c CA -0.526 55.805 56.329 0.003 0.000 1.319 77 c CB 1.385 43.983 42.510 0.147 0.000 1.682 77 c HN 0.994 nan 8.230 nan 0.000 0.497 78 N N 2.424 121.137 118.700 0.021 0.000 2.184 78 N HA 0.093 4.829 4.740 -0.006 0.000 0.206 78 N C 0.085 175.608 175.510 0.023 0.000 1.151 78 N CA -0.061 53.000 53.050 0.018 0.000 0.878 78 N CB 0.107 38.596 38.487 0.004 0.000 1.014 78 N HN 0.873 nan 8.380 nan 0.000 0.512 79 Q N 0.487 120.310 119.800 0.039 0.000 2.317 79 Q HA 0.159 4.495 4.340 -0.006 0.000 0.229 79 Q C -1.082 174.935 176.000 0.029 0.000 0.984 79 Q CA -0.494 55.332 55.803 0.039 0.000 0.911 79 Q CB 0.870 29.643 28.738 0.059 0.000 1.217 79 Q HN 0.047 nan 8.270 nan 0.000 0.501 80 D N 1.202 121.608 120.400 0.010 0.000 2.389 80 D HA 0.091 4.727 4.640 -0.006 0.000 0.247 80 D C -0.509 175.803 176.300 0.019 0.000 1.128 80 D CA 0.617 54.576 54.000 -0.068 0.000 0.884 80 D CB 0.336 41.096 40.800 -0.066 0.000 1.194 80 D HN 0.649 nan 8.370 nan 0.000 0.441 81 H N -0.324 118.813 119.070 0.112 0.000 2.845 81 H HA -0.264 4.288 4.556 -0.006 0.000 0.296 81 H C 1.595 176.984 175.328 0.102 0.000 1.116 81 H CA 0.794 56.923 56.048 0.135 0.000 1.162 81 H CB -1.730 28.093 29.762 0.102 0.000 1.338 81 H HN 0.551 nan 8.280 nan 0.000 0.370 82 c N -0.252 118.451 118.600 0.171 0.000 2.464 82 c HA -0.013 4.554 4.570 -0.006 0.000 0.278 82 c C 2.046 176.210 174.090 0.123 0.000 1.375 82 c CA 0.252 56.661 56.329 0.133 0.000 1.761 82 c CB -0.458 42.138 42.510 0.143 0.000 1.944 82 c HN 0.724 nan 8.230 nan 0.000 0.509 83 N N 2.475 121.289 118.700 0.189 0.000 2.466 83 N HA 0.009 4.746 4.740 -0.006 0.000 0.211 83 N C -0.145 175.516 175.510 0.252 0.000 1.256 83 N CA 0.160 53.326 53.050 0.193 0.000 0.840 83 N CB -0.707 37.916 38.487 0.227 0.000 1.079 83 N HN 0.838 nan 8.380 nan 0.000 0.466 84 K N -0.050 120.404 120.400 0.090 0.000 2.207 84 K HA 0.599 4.915 4.320 -0.006 0.000 0.255 84 K C -0.839 175.692 176.600 -0.115 0.000 0.941 84 K CA -0.798 55.446 56.287 -0.072 0.000 0.825 84 K CB 1.742 33.880 32.500 -0.603 0.000 1.119 84 K HN -0.067 nan 8.250 nan 0.000 0.430 85 I N 1.468 121.960 120.570 -0.129 0.000 2.433 85 I HA 0.357 4.523 4.170 -0.006 0.000 0.292 85 I C -0.993 174.999 176.117 -0.208 0.000 1.001 85 I CA -0.700 60.507 61.300 -0.155 0.000 1.119 85 I CB 1.963 39.910 38.000 -0.088 0.000 1.289 85 I HN 0.773 nan 8.210 nan 0.000 0.438 86 E N 5.901 126.002 120.200 -0.166 0.000 2.311 86 E HA 0.542 4.888 4.350 -0.006 0.000 0.281 86 E C -1.518 175.016 176.600 -0.110 0.000 0.905 86 E CA -0.657 55.654 56.400 -0.149 0.000 0.778 86 E CB 1.715 31.319 29.700 -0.160 0.000 1.240 86 E HN 0.506 nan 8.360 nan 0.000 0.410 87 L N 0.000 121.167 121.223 -0.094 0.000 2.949 87 L HA 0.000 4.337 4.340 -0.006 0.000 0.249 87 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 87 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 87 L HN 0.000 nan 8.230 nan 0.000 0.502