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 1o7y_1_A DATA FIRST_RESID 3 DATA SEQUENCE LSRTVRcTcI SISNQPVNPR SLEKLEIIPA SQFcPRVEII ATMKKKGEKR DATA SEQUENCE cLNPESKAIK NLLKAVSK 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.853 176.870 -0.028 0.000 1.165 3 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 3 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 4 S N -0.242 115.451 115.700 -0.012 0.000 2.585 4 S HA 0.753 5.222 4.470 -0.001 0.000 0.277 4 S C -0.243 174.358 174.600 0.001 0.000 1.241 4 S CA -0.798 57.395 58.200 -0.012 0.000 1.041 4 S CB 1.051 64.250 63.200 -0.002 0.000 0.987 4 S HN 0.776 nan 8.310 nan 0.000 0.512 5 R N 0.864 121.363 120.500 -0.002 0.000 2.390 5 R HA 0.373 4.713 4.340 -0.001 0.000 0.291 5 R C 0.372 176.707 176.300 0.058 0.000 1.070 5 R CA -0.399 55.724 56.100 0.038 0.000 1.014 5 R CB -0.052 30.263 30.300 0.024 0.000 1.007 5 R HN 0.453 nan 8.270 nan 0.000 0.466 6 T N 1.540 116.148 114.554 0.090 0.000 2.737 6 T HA -0.050 4.299 4.350 -0.001 0.000 0.265 6 T C 1.042 175.777 174.700 0.058 0.000 1.038 6 T CA 1.219 63.360 62.100 0.068 0.000 1.144 6 T CB -0.127 68.785 68.868 0.073 0.000 0.866 6 T HN 0.576 nan 8.240 nan 0.000 0.434 7 V N -0.627 119.333 119.914 0.077 0.000 3.093 7 V HA 0.635 4.754 4.120 -0.001 0.000 0.320 7 V C -0.058 176.071 176.094 0.059 0.000 1.093 7 V CA -1.594 60.741 62.300 0.058 0.000 1.016 7 V CB 1.531 33.385 31.823 0.051 0.000 1.096 7 V HN 0.091 nan 8.190 nan 0.000 0.452 8 R N -0.285 120.240 120.500 0.042 0.000 2.549 8 R HA 0.583 4.923 4.340 -0.001 0.000 0.259 8 R C -0.535 175.790 176.300 0.042 0.000 1.095 8 R CA -0.515 55.607 56.100 0.037 0.000 1.148 8 R CB 1.019 31.334 30.300 0.024 0.000 1.181 8 R HN 0.814 nan 8.270 nan 0.000 0.571 9 c N 0.528 119.150 118.600 0.035 0.000 2.563 9 c HA 0.076 4.645 4.570 -0.001 0.000 0.358 9 c C 2.376 176.482 174.090 0.026 0.000 1.336 9 c CA -0.274 56.076 56.329 0.035 0.000 2.454 9 c CB 0.860 43.387 42.510 0.028 0.000 2.448 9 c HN 0.906 nan 8.230 nan 0.000 0.670 10 T N -2.053 112.515 114.554 0.024 0.000 3.023 10 T HA -0.027 4.323 4.350 -0.001 0.000 0.266 10 T C 0.417 175.124 174.700 0.013 0.000 1.093 10 T CA 0.539 62.649 62.100 0.017 0.000 1.129 10 T CB -0.368 68.509 68.868 0.016 0.000 0.899 10 T HN 0.673 nan 8.240 nan 0.000 0.491 11 c N 1.998 120.606 118.600 0.013 0.000 2.273 11 c HA 0.578 5.148 4.570 -0.001 0.000 0.328 11 c C 1.683 175.778 174.090 0.009 0.000 1.275 11 c CA -1.154 55.181 56.329 0.010 0.000 1.704 11 c CB -0.389 42.127 42.510 0.010 0.000 2.326 11 c HN 0.398 nan 8.230 nan 0.000 0.517 12 I N 2.475 123.050 120.570 0.008 0.000 2.277 12 I HA -0.022 4.148 4.170 -0.001 0.000 0.243 12 I C 1.362 177.482 176.117 0.006 0.000 1.094 12 I CA 1.205 62.508 61.300 0.007 0.000 1.393 12 I CB -0.633 37.370 38.000 0.006 0.000 1.078 12 I HN 0.710 nan 8.210 nan 0.000 0.417 13 S N 1.541 117.244 115.700 0.005 0.000 2.569 13 S HA 0.784 5.253 4.470 -0.001 0.000 0.280 13 S C -0.509 174.093 174.600 0.005 0.000 1.111 13 S CA -0.931 57.272 58.200 0.004 0.000 0.887 13 S CB 2.225 65.427 63.200 0.004 0.000 1.095 13 S HN 0.245 nan 8.310 nan 0.000 0.476 14 I N -0.639 119.934 120.570 0.004 0.000 2.433 14 I HA 0.748 4.917 4.170 -0.001 0.000 0.292 14 I C -0.446 175.673 176.117 0.003 0.000 1.001 14 I CA -0.550 60.752 61.300 0.004 0.000 1.119 14 I CB 1.977 39.979 38.000 0.004 0.000 1.289 14 I HN 0.617 nan 8.210 nan 0.000 0.438 15 S N 4.478 120.180 115.700 0.003 0.000 2.480 15 S HA 0.356 4.825 4.470 -0.001 0.000 0.286 15 S C 0.600 175.201 174.600 0.002 0.000 1.180 15 S CA -0.689 57.512 58.200 0.003 0.000 1.075 15 S CB 0.875 64.077 63.200 0.003 0.000 0.996 15 S HN 0.788 nan 8.310 nan 0.000 0.487 16 N N 3.231 121.932 118.700 0.002 0.000 2.376 16 N HA 0.010 4.749 4.740 -0.001 0.000 0.177 16 N C 0.157 175.668 175.510 0.002 0.000 1.024 16 N CA 0.406 53.457 53.050 0.002 0.000 0.893 16 N CB -0.129 38.359 38.487 0.002 0.000 0.980 16 N HN 0.708 nan 8.380 nan 0.000 0.439 17 Q N 1.331 121.132 119.800 0.002 0.000 2.304 17 Q HA 0.056 4.396 4.340 -0.001 0.000 0.301 17 Q C -2.154 173.847 176.000 0.002 0.000 1.063 17 Q CA -0.709 55.095 55.803 0.002 0.000 0.947 17 Q CB 0.201 28.940 28.738 0.002 0.000 1.201 17 Q HN 0.161 nan 8.270 nan 0.000 0.389 18 P HA 0.193 nan 4.420 nan 0.000 0.278 18 P C -1.207 176.094 177.300 0.002 0.000 1.258 18 P CA -0.410 62.691 63.100 0.002 0.000 0.811 18 P CB 0.874 32.575 31.700 0.001 0.000 1.063 19 V N 1.242 121.157 119.914 0.002 0.000 2.656 19 V HA 0.328 4.448 4.120 -0.001 0.000 0.307 19 V C -0.029 176.066 176.094 0.001 0.000 1.051 19 V CA -0.798 61.503 62.300 0.002 0.000 0.893 19 V CB 1.582 33.406 31.823 0.002 0.000 0.999 19 V HN 0.548 nan 8.190 nan 0.000 0.426 20 N N 7.458 126.159 118.700 0.001 0.000 2.399 20 N HA 0.193 4.933 4.740 -0.001 0.000 0.259 20 N C -0.957 174.553 175.510 0.001 0.000 1.160 20 N CA -1.316 51.735 53.050 0.001 0.000 0.946 20 N CB 1.096 39.583 38.487 0.001 0.000 1.156 20 N HN 0.321 nan 8.380 nan 0.000 0.489 21 P HA -0.295 nan 4.420 nan 0.000 0.222 21 P C 0.615 177.916 177.300 0.001 0.000 1.155 21 P CA 1.556 64.656 63.100 0.001 0.000 0.890 21 P CB 0.171 31.872 31.700 0.001 0.000 0.790 22 R N -0.068 120.433 120.500 0.001 0.000 2.235 22 R HA 0.015 4.355 4.340 -0.001 0.000 0.213 22 R C 2.317 178.618 176.300 0.001 0.000 1.059 22 R CA 1.392 57.492 56.100 0.001 0.000 0.997 22 R CB -1.105 29.196 30.300 0.001 0.000 0.884 22 R HN 0.413 nan 8.270 nan 0.000 0.462 23 S N -0.104 115.597 115.700 0.001 0.000 2.501 23 S HA 0.113 4.582 4.470 -0.001 0.000 0.220 23 S C 1.135 175.736 174.600 0.001 0.000 0.997 23 S CA -0.149 58.052 58.200 0.001 0.000 0.919 23 S CB -0.025 63.175 63.200 0.001 0.000 0.778 23 S HN 0.086 nan 8.310 nan 0.000 0.523 24 L N 2.306 123.530 121.223 0.001 0.000 2.416 24 L HA 0.232 4.572 4.340 -0.001 0.000 0.272 24 L C 1.668 178.539 176.870 0.001 0.000 1.161 24 L CA 0.129 54.970 54.840 0.001 0.000 0.845 24 L CB 0.762 42.822 42.059 0.002 0.000 1.119 24 L HN 0.373 nan 8.230 nan 0.000 0.464 25 E N 2.982 123.183 120.200 0.001 0.000 2.340 25 E HA 0.095 4.444 4.350 -0.001 0.000 0.198 25 E C 0.130 176.731 176.600 0.001 0.000 0.961 25 E CA 0.523 56.924 56.400 0.001 0.000 0.905 25 E CB 0.807 30.507 29.700 0.001 0.000 0.884 25 E HN 0.629 nan 8.360 nan 0.000 0.491 26 K N -0.761 119.639 120.400 0.001 0.000 2.228 26 K HA 0.479 4.798 4.320 -0.001 0.000 0.261 26 K C -1.821 174.780 176.600 0.002 0.000 0.941 26 K CA -0.858 55.429 56.287 0.002 0.000 0.792 26 K CB 1.579 34.080 32.500 0.001 0.000 1.495 26 K HN -0.017 nan 8.250 nan 0.000 0.387 27 L N 1.447 122.671 121.223 0.003 0.000 3.729 27 L HA 0.197 4.536 4.340 -0.001 0.000 0.263 27 L C -2.352 174.520 176.870 0.004 0.000 0.992 27 L CA -0.033 54.809 54.840 0.003 0.000 1.118 27 L CB 1.318 43.379 42.059 0.003 0.000 1.885 27 L HN 0.706 nan 8.230 nan 0.000 0.531 28 E N 5.754 125.957 120.200 0.005 0.000 2.278 28 E HA 0.660 5.010 4.350 -0.001 0.000 0.272 28 E C -1.245 175.359 176.600 0.007 0.000 0.890 28 E CA -0.998 55.406 56.400 0.006 0.000 0.770 28 E CB 2.243 31.946 29.700 0.005 0.000 1.212 28 E HN 0.444 nan 8.360 nan 0.000 0.415 29 I N 3.777 124.352 120.570 0.008 0.000 2.365 29 I HA 0.353 4.523 4.170 -0.001 0.000 0.291 29 I C 0.009 176.134 176.117 0.013 0.000 1.004 29 I CA -0.921 60.385 61.300 0.010 0.000 1.311 29 I CB 0.468 38.474 38.000 0.009 0.000 1.401 29 I HN 0.702 nan 8.210 nan 0.000 0.491 30 I N 8.013 128.593 120.570 0.016 0.000 2.495 30 I HA 0.241 4.411 4.170 -0.001 0.000 0.277 30 I C -2.070 174.062 176.117 0.026 0.000 1.045 30 I CA -1.651 59.663 61.300 0.022 0.000 1.135 30 I CB 1.683 39.698 38.000 0.025 0.000 1.241 30 I HN 0.334 nan 8.210 nan 0.000 0.469 31 P HA 0.093 nan 4.420 nan 0.000 0.271 31 P C 0.110 177.430 177.300 0.033 0.000 1.233 31 P CA -0.214 62.901 63.100 0.024 0.000 0.789 31 P CB 0.786 32.499 31.700 0.022 0.000 0.951 32 A N 2.000 124.834 122.820 0.023 0.000 2.552 32 A HA 0.384 4.704 4.320 -0.001 0.000 0.241 32 A C 0.627 178.232 177.584 0.034 0.000 1.103 32 A CA 0.987 53.036 52.037 0.020 0.000 0.789 32 A CB -0.799 18.200 19.000 -0.001 0.000 1.050 32 A HN 0.780 nan 8.150 nan 0.000 0.515 33 S N -1.179 114.530 115.700 0.015 0.000 2.655 33 S HA 0.428 4.897 4.470 -0.001 0.000 0.266 33 S C -0.823 173.638 174.600 -0.231 0.000 1.149 33 S CA -0.402 57.801 58.200 0.005 0.000 0.818 33 S CB 1.017 64.381 63.200 0.273 0.000 1.130 33 S HN 0.968 nan 8.310 nan 0.000 0.476 34 Q N 0.397 119.782 119.800 -0.692 0.000 2.620 34 Q HA 0.381 4.721 4.340 -0.001 0.000 0.333 34 Q C -0.982 174.191 176.000 -1.379 0.000 1.017 34 Q CA -0.093 55.178 55.803 -0.886 0.000 0.962 34 Q CB -1.036 27.229 28.738 -0.788 0.000 1.297 34 Q HN 0.720 nan 8.270 nan 0.000 0.419 35 F N -1.262 118.688 119.950 -0.000 0.000 2.953 35 F HA 0.228 4.755 4.527 -0.000 0.000 0.382 35 F C 0.219 176.019 175.800 -0.000 0.000 0.965 35 F CA -0.722 57.278 58.000 -0.000 0.000 1.081 35 F CB 0.696 39.696 39.000 -0.000 0.000 1.132 35 F HN 0.310 nan 8.300 nan 0.000 0.567 36 c N 3.425 122.075 118.600 0.083 0.000 3.055 36 c HA 0.285 4.855 4.570 -0.001 0.000 0.368 36 c C -1.978 172.119 174.090 0.012 0.000 0.905 36 c CA -0.912 55.448 56.329 0.051 0.000 1.211 36 c CB 0.006 42.561 42.510 0.074 0.000 1.559 36 c HN 0.125 nan 8.230 nan 0.000 0.598 37 P HA -0.096 nan 4.420 nan 0.000 0.247 37 P C -0.061 177.229 177.300 -0.016 0.000 1.215 37 P CA 1.044 64.123 63.100 -0.037 0.000 0.752 37 P CB -0.411 31.262 31.700 -0.045 0.000 0.927 38 R N -2.568 117.931 120.500 -0.001 0.000 2.643 38 R HA 0.500 4.839 4.340 -0.001 0.000 0.269 38 R C -1.191 175.116 176.300 0.011 0.000 1.037 38 R CA -1.147 54.955 56.100 0.003 0.000 0.894 38 R CB 0.940 31.240 30.300 0.001 0.000 1.238 38 R HN -0.217 nan 8.270 nan 0.000 0.459 39 V N 1.714 121.634 119.914 0.010 0.000 2.599 39 V HA 0.135 4.254 4.120 -0.001 0.000 0.300 39 V C -0.452 175.650 176.094 0.013 0.000 1.034 39 V CA 0.637 62.945 62.300 0.013 0.000 1.115 39 V CB 0.570 32.399 31.823 0.010 0.000 0.934 39 V HN 0.839 nan 8.190 nan 0.000 0.485 40 E N 7.100 127.309 120.200 0.015 0.000 2.155 40 E HA 0.439 4.789 4.350 -0.001 0.000 0.264 40 E C -0.891 175.716 176.600 0.012 0.000 0.886 40 E CA -0.471 55.938 56.400 0.014 0.000 0.752 40 E CB 2.146 31.856 29.700 0.017 0.000 1.133 40 E HN 0.690 nan 8.360 nan 0.000 0.414 41 I N 4.390 124.966 120.570 0.009 0.000 2.312 41 I HA 0.247 4.416 4.170 -0.001 0.000 0.290 41 I C -0.518 175.603 176.117 0.007 0.000 1.008 41 I CA -0.734 60.571 61.300 0.008 0.000 1.226 41 I CB 0.543 38.547 38.000 0.006 0.000 1.371 41 I HN 0.326 nan 8.210 nan 0.000 0.468 42 I N 6.308 126.882 120.570 0.007 0.000 2.339 42 I HA 0.419 4.588 4.170 -0.001 0.000 0.290 42 I C 0.423 176.543 176.117 0.005 0.000 0.994 42 I CA -0.157 61.147 61.300 0.006 0.000 1.191 42 I CB 1.661 39.664 38.000 0.006 0.000 1.343 42 I HN 0.537 nan 8.210 nan 0.000 0.458 43 A N 4.275 127.097 122.820 0.004 0.000 2.260 43 A HA 0.688 5.008 4.320 -0.001 0.000 0.308 43 A C 0.024 177.609 177.584 0.003 0.000 1.254 43 A CA -0.352 51.687 52.037 0.003 0.000 0.874 43 A CB 0.076 19.078 19.000 0.003 0.000 1.153 43 A HN 0.639 nan 8.150 nan 0.000 0.527 44 T N 5.618 120.173 114.554 0.002 0.000 2.853 44 T HA 0.330 4.679 4.350 -0.001 0.000 0.317 44 T C 0.389 175.090 174.700 0.002 0.000 1.059 44 T CA -0.377 61.725 62.100 0.002 0.000 0.954 44 T CB -0.117 68.752 68.868 0.002 0.000 0.994 44 T HN 0.602 nan 8.240 nan 0.000 0.479 45 M N 2.500 122.101 119.600 0.002 0.000 2.245 45 M HA 0.247 4.726 4.480 -0.001 0.000 0.330 45 M C 1.553 177.853 176.300 0.001 0.000 1.098 45 M CA 0.070 55.371 55.300 0.001 0.000 1.172 45 M CB 0.275 32.875 32.600 0.001 0.000 1.467 45 M HN 0.478 nan 8.290 nan 0.000 0.454 46 K N 1.211 121.612 120.400 0.001 0.000 2.001 46 K HA -0.077 4.243 4.320 -0.001 0.000 0.208 46 K C 0.574 177.174 176.600 0.001 0.000 1.048 46 K CA 1.038 57.326 56.287 0.001 0.000 0.932 46 K CB -0.180 32.320 32.500 0.001 0.000 0.715 46 K HN 0.536 nan 8.250 nan 0.000 0.437 47 K N 2.604 123.004 120.400 0.001 0.000 2.382 47 K HA 0.029 4.348 4.320 -0.001 0.000 0.275 47 K C -0.335 176.265 176.600 0.001 0.000 1.009 47 K CA -0.263 56.024 56.287 0.001 0.000 0.970 47 K CB 0.682 33.182 32.500 0.001 0.000 0.934 47 K HN -0.127 nan 8.250 nan 0.000 0.479 48 K N 1.467 121.868 120.400 0.001 0.000 5.307 48 K HA -0.177 4.143 4.320 -0.001 0.000 0.461 48 K C 0.637 177.238 176.600 0.001 0.000 1.070 48 K CA 1.004 57.292 56.287 0.001 0.000 1.173 48 K CB -1.331 31.169 32.500 0.001 0.000 1.918 48 K HN 0.971 nan 8.250 nan 0.000 0.321 49 G N 3.918 112.718 108.800 0.001 0.000 3.305 49 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.203 49 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.203 49 G C 0.178 175.079 174.900 0.001 0.000 1.168 49 G CA 0.496 45.596 45.100 0.001 0.000 1.411 49 G HN 0.775 nan 8.290 nan 0.000 0.524 50 E N -0.067 120.134 120.200 0.001 0.000 2.415 50 E HA 0.227 4.577 4.350 -0.001 0.000 0.262 50 E C -0.313 176.288 176.600 0.002 0.000 1.038 50 E CA -0.172 56.229 56.400 0.001 0.000 0.921 50 E CB 0.755 30.456 29.700 0.001 0.000 0.950 50 E HN -0.109 nan 8.360 nan 0.000 0.438 51 K N 3.049 123.450 120.400 0.002 0.000 2.414 51 K HA 0.227 4.546 4.320 -0.001 0.000 0.251 51 K C -0.610 175.992 176.600 0.003 0.000 1.037 51 K CA -0.450 55.838 56.287 0.003 0.000 0.980 51 K CB 1.139 33.641 32.500 0.003 0.000 1.280 51 K HN 0.469 nan 8.250 nan 0.000 0.451 52 R N 2.127 122.629 120.500 0.003 0.000 2.265 52 R HA 0.278 4.617 4.340 -0.001 0.000 0.319 52 R C -0.660 175.643 176.300 0.004 0.000 1.006 52 R CA -0.365 55.736 56.100 0.003 0.000 0.880 52 R CB 0.708 31.009 30.300 0.003 0.000 1.077 52 R HN 0.548 nan 8.270 nan 0.000 0.454 53 c N 5.408 124.010 118.600 0.004 0.000 2.463 53 c HA 0.422 4.991 4.570 -0.001 0.000 0.380 53 c C 0.321 174.414 174.090 0.005 0.000 1.264 53 c CA -0.569 55.763 56.329 0.005 0.000 2.161 53 c CB 0.120 42.633 42.510 0.006 0.000 2.515 53 c HN 0.645 nan 8.230 nan 0.000 0.565 54 L N 3.190 124.416 121.223 0.005 0.000 2.325 54 L HA 0.395 4.735 4.340 -0.001 0.000 0.278 54 L C 0.164 177.036 176.870 0.004 0.000 1.023 54 L CA -0.420 54.423 54.840 0.004 0.000 0.811 54 L CB 0.748 42.809 42.059 0.004 0.000 1.249 54 L HN 0.630 nan 8.230 nan 0.000 0.431 55 N N 4.518 123.221 118.700 0.004 0.000 2.405 55 N HA 0.109 4.849 4.740 -0.001 0.000 0.260 55 N C -1.580 173.932 175.510 0.003 0.000 1.152 55 N CA -1.896 51.156 53.050 0.003 0.000 0.948 55 N CB 1.096 39.585 38.487 0.003 0.000 1.111 55 N HN 0.332 nan 8.380 nan 0.000 0.485 56 P HA -0.151 nan 4.420 nan 0.000 0.223 56 P C 0.648 177.949 177.300 0.003 0.000 1.144 56 P CA 0.940 64.042 63.100 0.004 0.000 0.783 56 P CB 0.636 32.338 31.700 0.004 0.000 0.771 57 E N 0.712 120.913 120.200 0.002 0.000 2.046 57 E HA -0.043 4.307 4.350 -0.001 0.000 0.190 57 E C 0.804 177.405 176.600 0.002 0.000 0.982 57 E CA 0.263 56.664 56.400 0.002 0.000 0.800 57 E CB -0.778 28.923 29.700 0.001 0.000 0.756 57 E HN 0.042 nan 8.360 nan 0.000 0.449 58 S N 0.284 115.985 115.700 0.002 0.000 2.702 58 S HA -0.134 4.335 4.470 -0.001 0.000 0.314 58 S C 0.959 175.560 174.600 0.002 0.000 1.244 58 S CA 0.047 58.248 58.200 0.002 0.000 1.058 58 S CB 0.324 63.525 63.200 0.002 0.000 0.783 58 S HN 0.148 nan 8.310 nan 0.000 0.503 59 K N 4.540 124.941 120.400 0.001 0.000 2.362 59 K HA 0.114 4.433 4.320 -0.001 0.000 0.200 59 K C 1.955 178.556 176.600 0.001 0.000 1.046 59 K CA 1.425 57.712 56.287 0.001 0.000 0.952 59 K CB -0.684 31.817 32.500 0.001 0.000 0.753 59 K HN 0.685 nan 8.250 nan 0.000 0.466 60 A N 0.732 123.553 122.820 0.002 0.000 1.902 60 A HA -0.061 4.259 4.320 -0.001 0.000 0.217 60 A C 1.112 178.697 177.584 0.002 0.000 1.181 60 A CA 1.159 53.197 52.037 0.002 0.000 0.623 60 A CB -0.422 18.579 19.000 0.002 0.000 0.818 60 A HN 0.260 nan 8.150 nan 0.000 0.443 61 I N -0.540 120.031 120.570 0.002 0.000 3.648 61 I HA 0.114 4.284 4.170 -0.001 0.000 0.305 61 I C 0.410 176.528 176.117 0.003 0.000 1.345 61 I CA 0.795 62.097 61.300 0.003 0.000 1.325 61 I CB -1.520 36.482 38.000 0.003 0.000 1.188 61 I HN 0.351 nan 8.210 nan 0.000 0.460 62 K N 0.857 121.259 120.400 0.002 0.000 2.562 62 K HA 0.155 4.474 4.320 -0.001 0.000 0.218 62 K C 1.149 177.750 176.600 0.002 0.000 1.374 62 K CA -0.019 56.269 56.287 0.002 0.000 0.996 62 K CB 0.598 33.099 32.500 0.002 0.000 1.127 62 K HN 0.277 nan 8.250 nan 0.000 0.603 63 N N 0.790 119.491 118.700 0.002 0.000 2.407 63 N HA -0.028 4.712 4.740 -0.001 0.000 0.182 63 N C 1.653 177.164 175.510 0.002 0.000 1.079 63 N CA 0.117 53.168 53.050 0.002 0.000 0.882 63 N CB 0.026 38.514 38.487 0.001 0.000 1.106 63 N HN -0.051 nan 8.380 nan 0.000 0.461 64 L N 0.976 122.200 121.223 0.002 0.000 2.261 64 L HA 0.004 4.343 4.340 -0.001 0.000 0.216 64 L C 1.742 178.613 176.870 0.002 0.000 1.114 64 L CA 0.974 55.815 54.840 0.002 0.000 0.777 64 L CB -0.450 41.610 42.059 0.002 0.000 0.910 64 L HN 0.009 nan 8.230 nan 0.000 0.440 65 L N -0.629 120.596 121.223 0.002 0.000 2.068 65 L HA -0.135 4.204 4.340 -0.001 0.000 0.204 65 L C 2.516 179.388 176.870 0.002 0.000 1.076 65 L CA 1.852 56.693 54.840 0.002 0.000 0.753 65 L CB -1.001 41.060 42.059 0.003 0.000 0.910 65 L HN 0.364 nan 8.230 nan 0.000 0.439 66 K N -0.204 120.197 120.400 0.002 0.000 2.097 66 K HA -0.066 4.254 4.320 -0.001 0.000 0.205 66 K C 1.979 178.580 176.600 0.002 0.000 1.050 66 K CA 1.394 57.682 56.287 0.002 0.000 0.938 66 K CB -0.651 31.850 32.500 0.002 0.000 0.718 66 K HN 0.131 nan 8.250 nan 0.000 0.442 67 A N 1.693 124.514 122.820 0.002 0.000 2.032 67 A HA -0.038 4.281 4.320 -0.001 0.000 0.221 67 A C 1.223 178.808 177.584 0.001 0.000 1.165 67 A CA 1.196 53.234 52.037 0.001 0.000 0.645 67 A CB -0.399 18.602 19.000 0.001 0.000 0.807 67 A HN 0.162 nan 8.150 nan 0.000 0.453 68 V N -0.752 119.163 119.914 0.002 0.000 2.240 68 V HA 0.701 4.820 4.120 -0.001 0.000 0.265 68 V C 0.672 176.767 176.094 0.002 0.000 1.073 68 V CA 0.649 62.950 62.300 0.002 0.000 0.857 68 V CB -0.606 31.218 31.823 0.002 0.000 1.114 68 V HN 0.785 nan 8.190 nan 0.000 0.469 69 S N 2.449 118.150 115.700 0.001 0.000 7.192 69 S HA 0.565 5.034 4.470 -0.001 0.000 0.051 69 S C 0.535 175.136 174.600 0.001 0.000 1.449 69 S CA 0.924 59.124 58.200 0.001 0.000 1.095 69 S CB 0.088 63.288 63.200 0.001 0.000 1.249 69 S HN 1.189 nan 8.310 nan 0.000 0.539 70 K N 0.000 120.401 120.400 0.001 0.000 0.000 70 K HA 0.000 4.320 4.320 -0.001 0.000 0.000 70 K CA 0.000 nan 56.287 nan 0.000 0.000 70 K CB 0.000 nan 32.500 nan 0.000 0.000 70 K HN 0.000 nan 8.250 nan 0.000 0.000