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 2psm_1_C DATA FIRST_RESID 3 DATA SEQUENCE TcPPPVSIEH ADIRVKNYSV NSRERYVcNS GFKRKAGTST LIEcVINKNT DATA SEQUENCE NVAHWTTPSL KcIRDPSLA 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 T HA 0.000 nan 4.350 nan 0.000 0.000 3 T C 0.000 174.642 174.700 -0.097 0.000 0.000 3 T CA 0.000 62.061 62.100 -0.065 0.000 0.000 3 T CB 0.000 68.847 68.868 -0.035 0.000 0.000 4 c N 6.309 124.831 118.600 -0.130 0.000 2.466 4 c HA 0.737 5.307 4.570 0.000 0.000 0.379 4 c C -1.594 172.559 174.090 0.105 0.000 1.251 4 c CA -0.938 55.263 56.329 -0.214 0.000 2.263 4 c CB 0.709 42.651 42.510 -0.946 0.000 2.511 4 c HN 0.715 nan 8.230 nan 0.000 0.573 5 P HA 0.275 nan 4.420 nan 0.000 0.275 5 P C -2.788 174.789 177.300 0.462 0.000 1.266 5 P CA -1.180 62.043 63.100 0.205 0.000 0.793 5 P CB -0.455 31.338 31.700 0.156 0.000 1.074 6 P HA 0.113 nan 4.420 nan 0.000 0.266 6 P C -1.988 175.504 177.300 0.321 0.000 1.195 6 P CA -0.456 62.854 63.100 0.350 0.000 0.768 6 P CB -1.071 30.731 31.700 0.169 0.000 0.838 7 P HA 0.043 nan 4.420 nan 0.000 0.277 7 P C -0.465 176.864 177.300 0.048 0.000 1.240 7 P CA -0.216 62.826 63.100 -0.096 0.000 0.798 7 P CB 0.513 31.864 31.700 -0.582 0.000 0.979 8 V N 0.115 120.088 119.914 0.099 0.000 2.963 8 V HA 0.304 4.424 4.120 0.000 0.000 0.306 8 V C 0.519 176.678 176.094 0.108 0.000 1.077 8 V CA -0.384 61.971 62.300 0.092 0.000 1.124 8 V CB -0.029 31.835 31.823 0.070 0.000 0.987 8 V HN 0.724 nan 8.190 nan 0.000 0.487 9 S N 4.458 120.183 115.700 0.041 0.000 2.586 9 S HA 0.698 5.168 4.470 0.000 0.000 0.274 9 S C -0.429 174.106 174.600 -0.108 0.000 1.281 9 S CA -0.793 57.416 58.200 0.015 0.000 1.035 9 S CB 1.120 64.314 63.200 -0.010 0.000 0.962 9 S HN 0.717 nan 8.310 nan 0.000 0.512 10 I N 1.567 122.022 120.570 -0.192 0.000 2.436 10 I HA 0.348 4.518 4.170 0.000 0.000 0.289 10 I C 0.440 176.408 176.117 -0.247 0.000 1.010 10 I CA -0.622 60.492 61.300 -0.309 0.000 1.098 10 I CB 1.469 39.116 38.000 -0.589 0.000 1.266 10 I HN 0.928 nan 8.210 nan 0.000 0.434 11 E N 5.907 125.946 120.200 -0.269 0.000 2.558 11 E HA -0.078 4.272 4.350 0.000 0.000 0.255 11 E C -0.239 176.108 176.600 -0.423 0.000 0.968 11 E CA 0.611 56.773 56.400 -0.397 0.000 0.939 11 E CB -0.009 29.417 29.700 -0.458 0.000 0.921 11 E HN 0.679 nan 8.360 nan 0.000 0.477 12 H N -0.126 118.737 119.070 -0.345 0.000 2.969 12 H HA -0.208 4.348 4.556 0.000 0.000 0.269 12 H C -0.792 174.303 175.328 -0.388 0.000 1.230 12 H CA 0.267 55.959 56.048 -0.593 0.000 1.123 12 H CB -1.327 27.769 29.762 -1.111 0.000 1.289 12 H HN 0.521 nan 8.280 nan 0.000 0.364 13 A N 0.416 123.158 122.820 -0.129 0.000 2.612 13 A HA 0.598 4.918 4.320 0.000 0.000 0.293 13 A C -1.291 176.304 177.584 0.018 0.000 1.075 13 A CA -0.477 51.535 52.037 -0.041 0.000 0.680 13 A CB 1.674 20.649 19.000 -0.043 0.000 1.279 13 A HN 0.227 nan 8.150 nan 0.000 0.411 14 D N -0.366 120.076 120.400 0.070 0.000 2.523 14 D HA 0.745 5.385 4.640 0.000 0.000 0.236 14 D C -0.746 175.597 176.300 0.071 0.000 1.094 14 D CA -0.363 53.681 54.000 0.074 0.000 0.942 14 D CB 1.812 42.627 40.800 0.026 0.000 1.447 14 D HN 0.664 nan 8.370 nan 0.000 0.479 15 I N -1.516 119.038 120.570 -0.025 0.000 2.722 15 I HA 0.704 4.874 4.170 0.000 0.000 0.295 15 I C -1.332 174.677 176.117 -0.181 0.000 1.161 15 I CA -0.780 60.402 61.300 -0.197 0.000 1.032 15 I CB 1.710 39.353 38.000 -0.596 0.000 1.244 15 I HN 0.587 nan 8.210 nan 0.000 0.421 16 R N 6.458 126.850 120.500 -0.179 0.000 2.363 16 R HA 0.637 4.977 4.340 0.000 0.000 0.297 16 R C -1.465 174.724 176.300 -0.184 0.000 1.208 16 R CA -0.439 55.583 56.100 -0.129 0.000 1.121 16 R CB 0.532 30.790 30.300 -0.071 0.000 1.124 16 R HN 0.462 nan 8.270 nan 0.000 0.561 17 V N 2.429 122.194 119.914 -0.248 0.000 2.485 17 V HA 0.320 4.440 4.120 0.000 0.000 0.287 17 V C 1.701 177.670 176.094 -0.209 0.000 1.022 17 V CA 0.949 63.031 62.300 -0.363 0.000 1.067 17 V CB 0.770 32.162 31.823 -0.720 0.000 0.967 17 V HN 0.954 nan 8.190 nan 0.000 0.479 18 K N 3.651 123.961 120.400 -0.149 0.000 2.352 18 K HA 0.183 4.503 4.320 0.000 0.000 0.194 18 K C 0.755 177.347 176.600 -0.014 0.000 1.038 18 K CA 0.614 56.871 56.287 -0.049 0.000 1.023 18 K CB 0.159 32.637 32.500 -0.036 0.000 0.840 18 K HN 0.656 nan 8.250 nan 0.000 0.519 19 N N -0.822 117.841 118.700 -0.062 0.000 2.503 19 N HA 0.243 4.983 4.740 0.000 0.000 0.287 19 N C -1.234 174.279 175.510 0.006 0.000 1.096 19 N CA -0.358 52.705 53.050 0.021 0.000 0.936 19 N CB 1.282 39.785 38.487 0.027 0.000 1.570 19 N HN 0.124 nan 8.380 nan 0.000 0.504 20 Y N 0.457 120.820 120.300 0.105 0.000 2.457 20 Y HA 0.237 4.787 4.550 0.000 0.000 0.263 20 Y C 1.095 176.917 175.900 -0.131 0.000 1.164 20 Y CA -0.070 58.063 58.100 0.054 0.000 1.274 20 Y CB 0.569 39.075 38.460 0.077 0.000 1.097 20 Y HN 0.288 nan 8.280 nan 0.000 0.523 21 S N -0.059 115.656 115.700 0.025 0.000 2.600 21 S HA 0.193 4.663 4.470 0.000 0.000 0.265 21 S C 0.239 174.757 174.600 -0.137 0.000 1.325 21 S CA -0.781 57.391 58.200 -0.048 0.000 1.002 21 S CB 1.198 64.388 63.200 -0.016 0.000 0.921 21 S HN -0.075 nan 8.310 nan 0.000 0.554 22 V N 3.275 123.106 119.914 -0.139 0.000 2.763 22 V HA 0.061 4.182 4.120 0.000 0.000 0.306 22 V C 0.878 176.904 176.094 -0.114 0.000 1.059 22 V CA 0.371 62.573 62.300 -0.164 0.000 1.138 22 V CB -0.197 31.548 31.823 -0.129 0.000 0.940 22 V HN 1.008 nan 8.190 nan 0.000 0.489 23 N N 0.608 119.239 118.700 -0.116 0.000 2.980 23 N HA -0.162 4.578 4.740 0.000 0.000 0.213 23 N C 0.618 176.108 175.510 -0.033 0.000 0.892 23 N CA 1.300 54.312 53.050 -0.062 0.000 1.025 23 N CB -0.881 37.580 38.487 -0.043 0.000 1.030 23 N HN 0.753 nan 8.380 nan 0.000 0.585 24 S N 0.596 116.269 115.700 -0.046 0.000 2.549 24 S HA 0.349 4.819 4.470 0.000 0.000 0.283 24 S C 0.264 174.933 174.600 0.115 0.000 1.320 24 S CA -0.053 58.162 58.200 0.024 0.000 1.058 24 S CB 0.492 63.710 63.200 0.030 0.000 0.882 24 S HN 0.167 nan 8.310 nan 0.000 0.498 25 R N 3.149 123.707 120.500 0.096 0.000 2.360 25 R HA 0.462 4.802 4.340 0.000 0.000 0.318 25 R C -0.732 175.592 176.300 0.040 0.000 0.950 25 R CA -0.772 55.385 56.100 0.096 0.000 0.837 25 R CB 1.322 31.651 30.300 0.048 0.000 1.165 25 R HN 0.601 nan 8.270 nan 0.000 0.458 26 E N 2.472 122.666 120.200 -0.010 0.000 2.320 26 E HA 0.504 4.854 4.350 0.000 0.000 0.264 26 E C -0.563 175.913 176.600 -0.205 0.000 0.923 26 E CA -0.935 55.361 56.400 -0.172 0.000 0.796 26 E CB 2.612 32.079 29.700 -0.388 0.000 1.262 26 E HN 0.358 nan 8.360 nan 0.000 0.428 27 R N 0.890 121.258 120.500 -0.220 0.000 2.574 27 R HA 0.349 4.689 4.340 0.000 0.000 0.288 27 R C -0.838 175.356 176.300 -0.177 0.000 1.004 27 R CA -0.671 55.340 56.100 -0.148 0.000 0.895 27 R CB 1.350 31.623 30.300 -0.045 0.000 1.191 27 R HN 0.415 nan 8.270 nan 0.000 0.444 28 Y N 0.801 121.036 120.300 -0.109 0.000 2.357 28 Y HA 0.225 4.775 4.550 0.000 0.000 0.340 28 Y C 0.558 176.422 175.900 -0.059 0.000 1.260 28 Y CA 0.006 58.048 58.100 -0.097 0.000 1.425 28 Y CB 0.920 39.323 38.460 -0.094 0.000 1.326 28 Y HN 0.144 nan 8.280 nan 0.000 0.580 29 V N 1.773 121.761 119.914 0.124 0.000 2.482 29 V HA 0.176 4.296 4.120 0.000 0.000 0.295 29 V C -0.724 175.413 176.094 0.072 0.000 1.026 29 V CA -1.348 60.995 62.300 0.072 0.000 0.856 29 V CB 1.240 33.085 31.823 0.036 0.000 1.001 29 V HN 0.866 nan 8.190 nan 0.000 0.424 30 c N 5.458 124.101 118.600 0.070 0.000 2.634 30 c HA 0.121 4.691 4.570 0.000 0.000 0.418 30 c C 1.182 175.334 174.090 0.103 0.000 1.373 30 c CA -0.702 55.671 56.329 0.073 0.000 1.756 30 c CB -1.132 41.444 42.510 0.110 0.000 2.589 30 c HN 0.837 nan 8.230 nan 0.000 0.602 31 N N 1.829 120.579 118.700 0.082 0.000 2.273 31 N HA -0.028 4.712 4.740 0.000 0.000 0.227 31 N C 0.314 175.979 175.510 0.257 0.000 1.292 31 N CA 0.232 53.364 53.050 0.136 0.000 0.875 31 N CB 0.271 38.819 38.487 0.101 0.000 1.105 31 N HN 0.771 nan 8.380 nan 0.000 0.434 32 S N -0.717 115.096 115.700 0.188 0.000 2.558 32 S HA 0.267 4.737 4.470 0.000 0.000 0.288 32 S C 1.335 176.017 174.600 0.137 0.000 1.318 32 S CA 0.743 59.023 58.200 0.134 0.000 1.056 32 S CB -0.324 62.922 63.200 0.077 0.000 0.853 32 S HN 0.797 nan 8.310 nan 0.000 0.505 33 G N 2.704 111.492 108.800 -0.021 0.000 2.179 33 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 33 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 33 G C -0.048 174.533 174.900 -0.532 0.000 0.977 33 G CA 0.408 45.349 45.100 -0.264 0.000 0.641 33 G HN 0.619 nan 8.290 nan 0.000 0.533 34 F N -0.180 119.739 119.950 -0.052 0.000 2.611 34 F HA 0.809 5.336 4.527 0.000 0.000 0.324 34 F C 0.421 176.205 175.800 -0.027 0.000 1.061 34 F CA -0.841 57.123 58.000 -0.058 0.000 0.954 34 F CB 2.057 41.017 39.000 -0.066 0.000 1.301 34 F HN -0.097 nan 8.300 nan 0.000 0.482 35 K N 0.459 120.967 120.400 0.180 0.000 2.527 35 K HA 0.345 4.665 4.320 0.000 0.000 0.260 35 K C -1.069 175.585 176.600 0.090 0.000 0.937 35 K CA -1.175 55.172 56.287 0.100 0.000 0.826 35 K CB 2.864 35.392 32.500 0.046 0.000 1.359 35 K HN 0.576 nan 8.250 nan 0.000 0.434 36 R N 2.564 123.102 120.500 0.063 0.000 2.502 36 R HA -0.024 4.316 4.340 0.000 0.000 0.292 36 R C -0.353 175.970 176.300 0.038 0.000 0.998 36 R CA 0.302 56.429 56.100 0.045 0.000 1.056 36 R CB 0.511 30.832 30.300 0.035 0.000 0.939 36 R HN 0.454 nan 8.270 nan 0.000 0.411 37 K N 3.672 124.092 120.400 0.034 0.000 2.379 37 K HA 0.109 4.429 4.320 0.000 0.000 0.284 37 K C -0.531 176.081 176.600 0.019 0.000 1.044 37 K CA -0.084 56.220 56.287 0.028 0.000 0.974 37 K CB 0.746 33.262 32.500 0.026 0.000 0.962 37 K HN 0.724 nan 8.250 nan 0.000 0.474 38 A N 3.232 126.062 122.820 0.017 0.000 2.587 38 A HA 0.279 4.599 4.320 0.000 0.000 0.235 38 A C 1.232 178.824 177.584 0.012 0.000 1.044 38 A CA 0.969 53.014 52.037 0.014 0.000 0.754 38 A CB -0.597 18.410 19.000 0.011 0.000 0.968 38 A HN 1.164 nan 8.150 nan 0.000 0.509 39 G N 1.267 110.074 108.800 0.012 0.000 2.217 39 G HA2 -0.136 3.824 3.960 0.000 0.000 0.246 39 G HA3 -0.136 3.824 3.960 0.000 0.000 0.246 39 G C 0.564 175.471 174.900 0.011 0.000 0.990 39 G CA 1.048 46.154 45.100 0.011 0.000 0.627 39 G HN 2.286 nan 8.290 nan 0.000 0.522 40 T N -1.696 112.865 114.554 0.011 0.000 2.940 40 T HA 0.747 5.097 4.350 0.000 0.000 0.288 40 T C -0.113 174.595 174.700 0.013 0.000 1.033 40 T CA 0.417 62.521 62.100 0.007 0.000 1.033 40 T CB 2.259 71.126 68.868 -0.002 0.000 1.079 40 T HN 1.040 nan 8.240 nan 0.000 0.496 41 S N -0.002 115.707 115.700 0.015 0.000 2.537 41 S HA 0.520 4.991 4.470 0.000 0.000 0.301 41 S C 1.053 175.678 174.600 0.041 0.000 1.092 41 S CA -0.247 57.971 58.200 0.029 0.000 1.048 41 S CB 1.172 64.394 63.200 0.037 0.000 1.053 41 S HN 1.042 nan 8.310 nan 0.000 0.501 42 T N 2.189 116.782 114.554 0.064 0.000 3.105 42 T HA 0.285 4.635 4.350 0.000 0.000 0.253 42 T C 0.224 175.017 174.700 0.155 0.000 1.047 42 T CA -0.233 61.940 62.100 0.122 0.000 0.944 42 T CB -0.339 68.588 68.868 0.100 0.000 1.016 42 T HN 0.369 nan 8.240 nan 0.000 0.544 43 L N 2.535 123.820 121.223 0.103 0.000 2.343 43 L HA 0.748 5.088 4.340 0.000 0.000 0.275 43 L C -0.766 176.168 176.870 0.106 0.000 1.056 43 L CA -1.177 53.709 54.840 0.076 0.000 0.804 43 L CB 1.119 43.212 42.059 0.056 0.000 1.203 43 L HN 0.409 nan 8.230 nan 0.000 0.440 44 I N 0.765 121.377 120.570 0.070 0.000 2.656 44 I HA 0.599 4.769 4.170 0.000 0.000 0.292 44 I C -1.288 174.995 176.117 0.278 0.000 1.144 44 I CA -0.698 60.692 61.300 0.150 0.000 1.038 44 I CB 2.041 40.059 38.000 0.029 0.000 1.244 44 I HN 0.696 nan 8.210 nan 0.000 0.420 45 E N 4.513 124.925 120.200 0.353 0.000 2.210 45 E HA 0.374 4.725 4.350 0.000 0.000 0.266 45 E C -1.457 175.244 176.600 0.168 0.000 0.883 45 E CA -0.773 55.799 56.400 0.287 0.000 0.761 45 E CB 2.319 32.087 29.700 0.113 0.000 1.156 45 E HN 0.886 nan 8.360 nan 0.000 0.412 46 c N 6.136 124.641 118.600 -0.158 0.000 2.540 46 c HA 0.431 5.001 4.570 0.000 0.000 0.377 46 c C -0.008 173.857 174.090 -0.374 0.000 1.274 46 c CA -0.354 55.588 56.329 -0.644 0.000 1.718 46 c CB -1.635 40.283 42.510 -0.987 0.000 2.391 46 c HN 0.432 nan 8.230 nan 0.000 0.565 47 V N 6.261 125.921 119.914 -0.422 0.000 2.715 47 V HA 0.727 4.847 4.120 0.000 0.000 0.310 47 V C -0.318 175.540 176.094 -0.393 0.000 1.054 47 V CA -0.840 61.247 62.300 -0.355 0.000 0.928 47 V CB 1.495 33.130 31.823 -0.313 0.000 1.007 47 V HN 0.753 nan 8.190 nan 0.000 0.437 48 I N 3.001 123.438 120.570 -0.221 0.000 2.664 48 I HA 0.599 4.769 4.170 0.000 0.000 0.308 48 I C -0.186 175.889 176.117 -0.070 0.000 0.984 48 I CA -0.468 60.747 61.300 -0.141 0.000 1.213 48 I CB 1.692 39.634 38.000 -0.096 0.000 1.379 48 I HN 0.977 nan 8.210 nan 0.000 0.501 49 N N 3.890 122.580 118.700 -0.017 0.000 2.569 49 N HA 0.303 5.043 4.740 0.000 0.000 0.254 49 N C 0.241 175.754 175.510 0.004 0.000 1.004 49 N CA -0.351 52.712 53.050 0.022 0.000 0.904 49 N CB 0.766 39.293 38.487 0.066 0.000 1.165 49 N HN 0.514 nan 8.380 nan 0.000 0.513 50 K N 1.609 122.008 120.400 -0.002 0.000 2.089 50 K HA -0.269 4.051 4.320 0.000 0.000 0.210 50 K C 1.810 178.409 176.600 -0.002 0.000 1.048 50 K CA 2.095 58.379 56.287 -0.006 0.000 0.926 50 K CB -0.317 32.180 32.500 -0.005 0.000 0.714 50 K HN 0.698 nan 8.250 nan 0.000 0.448 51 N N 0.895 119.598 118.700 0.004 0.000 2.381 51 N HA -0.130 4.610 4.740 0.000 0.000 0.182 51 N C 1.803 177.315 175.510 0.004 0.000 1.025 51 N CA 1.846 54.898 53.050 0.004 0.000 0.888 51 N CB -0.639 37.852 38.487 0.007 0.000 0.965 51 N HN 0.499 nan 8.380 nan 0.000 0.438 52 T N -5.496 109.062 114.554 0.006 0.000 2.955 52 T HA 0.183 4.533 4.350 0.000 0.000 0.251 52 T C 0.551 175.251 174.700 0.001 0.000 1.002 52 T CA 0.672 62.775 62.100 0.006 0.000 0.970 52 T CB -0.227 68.649 68.868 0.012 0.000 1.091 52 T HN 0.546 nan 8.240 nan 0.000 0.495 53 N N 0.291 118.989 118.700 -0.003 0.000 2.818 53 N HA -0.133 4.607 4.740 0.000 0.000 0.250 53 N C -0.441 175.061 175.510 -0.015 0.000 1.108 53 N CA 0.440 53.483 53.050 -0.012 0.000 0.745 53 N CB -1.420 37.060 38.487 -0.012 0.000 1.104 53 N HN 0.692 nan 8.380 nan 0.000 0.557 54 V N -2.660 117.251 119.914 -0.005 0.000 2.540 54 V HA 0.952 5.072 4.120 0.000 0.000 0.302 54 V C 0.167 176.258 176.094 -0.004 0.000 1.035 54 V CA -0.429 61.870 62.300 -0.002 0.000 0.873 54 V CB 1.956 33.790 31.823 0.018 0.000 0.992 54 V HN 0.148 nan 8.190 nan 0.000 0.428 55 A N 4.172 126.961 122.820 -0.052 0.000 2.295 55 A HA 0.998 5.318 4.320 0.000 0.000 0.318 55 A C -0.381 177.147 177.584 -0.094 0.000 1.134 55 A CA -0.173 51.780 52.037 -0.139 0.000 0.827 55 A CB 0.769 19.636 19.000 -0.222 0.000 1.136 55 A HN 1.933 nan 8.150 nan 0.000 0.493 56 H N -2.591 116.379 119.070 -0.167 0.000 3.012 56 H HA 0.589 5.145 4.556 0.000 0.000 0.367 56 H C -1.838 173.414 175.328 -0.126 0.000 1.211 56 H CA -1.129 54.848 56.048 -0.118 0.000 1.139 56 H CB 0.307 30.065 29.762 -0.007 0.000 1.838 56 H HN 0.646 nan 8.280 nan 0.000 0.550 57 W N 2.300 123.702 121.300 0.171 0.000 2.272 57 W HA 0.370 5.030 4.660 0.000 0.000 0.318 57 W C 0.390 177.036 176.519 0.212 0.000 1.255 57 W CA -0.210 57.200 57.345 0.108 0.000 1.200 57 W CB 1.282 30.800 29.460 0.097 0.000 1.170 57 W HN 0.794 nan 8.180 nan 0.000 0.549 58 T N -0.479 114.306 114.554 0.385 0.000 2.903 58 T HA 0.096 4.446 4.350 0.000 0.000 0.314 58 T C 0.304 175.162 174.700 0.264 0.000 1.078 58 T CA -0.692 61.585 62.100 0.296 0.000 1.114 58 T CB 0.433 69.418 68.868 0.195 0.000 0.987 58 T HN 0.347 nan 8.240 nan 0.000 0.548 59 T N 4.809 119.477 114.554 0.188 0.000 2.752 59 T HA 0.335 4.685 4.350 0.000 0.000 0.295 59 T C -1.682 173.077 174.700 0.098 0.000 0.923 59 T CA -0.778 61.399 62.100 0.129 0.000 1.112 59 T CB 0.101 69.017 68.868 0.081 0.000 0.884 59 T HN 0.615 nan 8.240 nan 0.000 0.525 60 P HA 0.246 nan 4.420 nan 0.000 0.278 60 P C 0.226 177.519 177.300 -0.012 0.000 1.238 60 P CA -0.582 62.544 63.100 0.043 0.000 0.794 60 P CB 1.089 32.802 31.700 0.021 0.000 0.955 61 S N 1.101 116.795 115.700 -0.010 0.000 2.554 61 S HA 0.095 4.565 4.470 0.000 0.000 0.226 61 S C 0.717 175.291 174.600 -0.044 0.000 0.980 61 S CA -0.514 57.674 58.200 -0.020 0.000 0.939 61 S CB -0.498 62.703 63.200 0.001 0.000 0.832 61 S HN 0.354 nan 8.310 nan 0.000 0.486 62 L N 2.831 124.008 121.223 -0.077 0.000 2.525 62 L HA 0.298 4.638 4.340 0.000 0.000 0.278 62 L C -0.351 176.457 176.870 -0.103 0.000 1.218 62 L CA 0.997 55.779 54.840 -0.097 0.000 0.878 62 L CB 0.101 42.057 42.059 -0.171 0.000 1.127 62 L HN 0.171 nan 8.230 nan 0.000 0.492 63 K N 4.918 125.284 120.400 -0.056 0.000 2.601 63 K HA 0.401 4.721 4.320 0.000 0.000 0.249 63 K C -1.493 175.111 176.600 0.006 0.000 0.966 63 K CA -0.630 55.637 56.287 -0.033 0.000 0.827 63 K CB 1.332 33.827 32.500 -0.009 0.000 1.178 63 K HN 0.545 nan 8.250 nan 0.000 0.437 64 c N 4.621 123.233 118.600 0.020 0.000 2.295 64 c HA 0.561 5.131 4.570 0.000 0.000 0.331 64 c C 0.449 174.650 174.090 0.186 0.000 1.280 64 c CA -0.853 55.525 56.329 0.082 0.000 1.746 64 c CB -1.034 41.488 42.510 0.020 0.000 2.328 64 c HN 0.788 nan 8.230 nan 0.000 0.521 65 I N -0.287 120.413 120.570 0.217 0.000 2.910 65 I HA 0.880 5.050 4.170 0.000 0.000 0.310 65 I C 0.429 176.678 176.117 0.220 0.000 1.043 65 I CA -0.929 60.504 61.300 0.221 0.000 1.053 65 I CB 0.999 39.058 38.000 0.099 0.000 1.242 65 I HN 0.582 nan 8.210 nan 0.000 0.452 66 R N 1.885 122.398 120.500 0.020 0.000 2.522 66 R HA 0.044 4.384 4.340 0.000 0.000 0.284 66 R C -0.157 176.028 176.300 -0.191 0.000 1.032 66 R CA -0.080 55.830 56.100 -0.317 0.000 1.049 66 R CB -0.428 29.699 30.300 -0.289 0.000 0.956 66 R HN 0.806 nan 8.270 nan 0.000 0.422 67 D N 3.879 124.133 120.400 -0.244 0.000 2.402 67 D HA 0.029 4.669 4.640 0.000 0.000 0.268 67 D C -1.424 174.814 176.300 -0.103 0.000 1.294 67 D CA -1.719 52.202 54.000 -0.131 0.000 0.945 67 D CB 1.272 41.993 40.800 -0.132 0.000 1.112 67 D HN 0.346 nan 8.370 nan 0.000 0.517 68 P HA -0.143 nan 4.420 nan 0.000 0.221 68 P C 1.324 178.596 177.300 -0.045 0.000 1.145 68 P CA 0.989 64.060 63.100 -0.049 0.000 0.795 68 P CB 0.146 31.828 31.700 -0.030 0.000 0.775 69 S N -1.534 114.140 115.700 -0.044 0.000 2.406 69 S HA -0.096 4.374 4.470 0.000 0.000 0.228 69 S C 1.818 176.391 174.600 -0.045 0.000 1.020 69 S CA 0.606 58.783 58.200 -0.037 0.000 0.965 69 S CB -1.428 61.753 63.200 -0.031 0.000 0.798 69 S HN 0.087 nan 8.310 nan 0.000 0.488 70 L N 1.798 122.984 121.223 -0.062 0.000 2.004 70 L HA 0.281 4.621 4.340 0.000 0.000 0.205 70 L C 1.723 178.553 176.870 -0.066 0.000 1.089 70 L CA 0.821 55.620 54.840 -0.069 0.000 0.756 70 L CB -1.129 40.873 42.059 -0.096 0.000 0.900 70 L HN 0.474 nan 8.230 nan 0.000 0.440 71 A N 0.000 122.770 122.820 -0.083 0.000 2.254 71 A HA 0.000 4.320 4.320 0.000 0.000 0.244 71 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 71 A CB 0.000 18.957 19.000 -0.071 0.000 0.831 71 A HN 0.000 nan 8.150 nan 0.000 0.486