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 1ops_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQSVVATQLI PMNTALTPAM MEGKVTNPIG IPFAEMSQLV GKQVNTPVAK DATA SEQUENCE GQTLMPNMVK TYAA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.629 174.600 0.048 0.000 1.055 2 S CA 0.000 58.229 58.200 0.048 0.000 1.107 2 S CB 0.000 63.218 63.200 0.029 0.000 0.593 3 Q N 1.692 121.536 119.800 0.073 0.000 2.259 3 Q HA 0.723 5.068 4.340 0.008 0.000 0.246 3 Q C -0.661 175.405 176.000 0.111 0.000 0.920 3 Q CA -0.162 55.672 55.803 0.051 0.000 0.895 3 Q CB 1.415 30.141 28.738 -0.020 0.000 1.220 3 Q HN 0.330 nan 8.270 nan 0.000 0.439 4 S N 0.458 116.195 115.700 0.062 0.000 2.681 4 S HA 0.411 4.886 4.470 0.008 0.000 0.299 4 S C -0.527 174.133 174.600 0.099 0.000 1.113 4 S CA -0.798 57.450 58.200 0.079 0.000 1.013 4 S CB 1.478 64.695 63.200 0.028 0.000 1.076 4 S HN 0.356 nan 8.310 nan 0.000 0.534 5 V N 2.620 122.601 119.914 0.113 0.000 2.455 5 V HA 0.303 4.429 4.120 0.008 0.000 0.273 5 V C -0.300 175.822 176.094 0.047 0.000 1.045 5 V CA -0.163 62.214 62.300 0.129 0.000 0.976 5 V CB 0.740 32.626 31.823 0.106 0.000 0.993 5 V HN 0.591 nan 8.190 nan 0.000 0.475 6 V N 4.381 124.315 119.914 0.032 0.000 2.555 6 V HA 0.673 4.798 4.120 0.008 0.000 0.302 6 V C 0.471 176.571 176.094 0.008 0.000 1.038 6 V CA -0.814 61.488 62.300 0.003 0.000 0.887 6 V CB 1.976 33.787 31.823 -0.020 0.000 0.991 6 V HN 0.962 nan 8.190 nan 0.000 0.434 7 A N 2.593 125.415 122.820 0.002 0.000 2.454 7 A HA 0.431 4.757 4.320 0.008 0.000 0.260 7 A C 1.234 178.819 177.584 0.001 0.000 1.106 7 A CA 0.505 52.544 52.037 0.005 0.000 0.780 7 A CB 0.263 19.264 19.000 0.000 0.000 1.044 7 A HN 1.126 nan 8.150 nan 0.000 0.498 8 T N -0.578 113.979 114.554 0.005 0.000 3.100 8 T HA 0.257 4.612 4.350 0.008 0.000 0.253 8 T C 0.431 175.132 174.700 0.001 0.000 1.118 8 T CA 0.773 62.873 62.100 0.001 0.000 1.058 8 T CB -0.440 68.431 68.868 0.006 0.000 0.953 8 T HN 0.945 nan 8.240 nan 0.000 0.515 9 Q N -0.283 119.518 119.800 0.002 0.000 2.738 9 Q HA 0.472 4.817 4.340 0.008 0.000 0.301 9 Q C -1.495 174.505 176.000 0.001 0.000 0.901 9 Q CA -1.203 54.601 55.803 0.001 0.000 0.756 9 Q CB 0.967 29.707 28.738 0.003 0.000 1.463 9 Q HN 0.223 nan 8.270 nan 0.000 0.432 10 L N 1.625 122.848 121.223 0.001 0.000 2.455 10 L HA 0.373 4.718 4.340 0.008 0.000 0.272 10 L C -1.087 175.784 176.870 0.002 0.000 1.174 10 L CA -0.072 54.768 54.840 0.000 0.000 0.869 10 L CB 0.276 42.335 42.059 -0.000 0.000 1.130 10 L HN 0.541 nan 8.230 nan 0.000 0.474 11 I N 6.986 127.557 120.570 0.002 0.000 2.390 11 I HA 0.339 4.515 4.170 0.008 0.000 0.283 11 I C -2.177 173.942 176.117 0.002 0.000 1.016 11 I CA -2.074 59.228 61.300 0.003 0.000 1.151 11 I CB 1.271 39.273 38.000 0.003 0.000 1.293 11 I HN 0.475 nan 8.210 nan 0.000 0.458 12 P HA 0.023 nan 4.420 nan 0.000 0.268 12 P C 0.030 177.331 177.300 0.003 0.000 1.205 12 P CA -0.276 62.825 63.100 0.002 0.000 0.771 12 P CB 0.563 32.265 31.700 0.003 0.000 0.858 13 M N 3.647 123.249 119.600 0.002 0.000 2.240 13 M HA -0.123 4.362 4.480 0.008 0.000 0.346 13 M C 0.222 176.525 176.300 0.004 0.000 1.236 13 M CA 1.137 56.439 55.300 0.003 0.000 0.986 13 M CB -0.264 32.338 32.600 0.002 0.000 1.786 13 M HN 0.385 nan 8.290 nan 0.000 0.457 14 N N 0.702 119.405 118.700 0.006 0.000 2.965 14 N HA -0.131 4.614 4.740 0.008 0.000 0.232 14 N C -0.802 174.713 175.510 0.008 0.000 0.913 14 N CA 1.322 54.376 53.050 0.007 0.000 0.981 14 N CB -1.847 36.644 38.487 0.006 0.000 1.077 14 N HN 0.784 nan 8.380 nan 0.000 0.589 15 T N 0.983 115.541 114.554 0.007 0.000 2.814 15 T HA 0.516 4.871 4.350 0.008 0.000 0.297 15 T C 0.826 175.532 174.700 0.010 0.000 0.956 15 T CA 0.194 62.298 62.100 0.008 0.000 1.123 15 T CB 1.230 70.103 68.868 0.007 0.000 0.902 15 T HN 0.375 nan 8.240 nan 0.000 0.528 16 A N 4.375 127.201 122.820 0.010 0.000 2.450 16 A HA 0.431 4.756 4.320 0.008 0.000 0.255 16 A C 0.362 177.954 177.584 0.014 0.000 1.096 16 A CA -0.472 51.572 52.037 0.013 0.000 0.778 16 A CB -0.160 18.847 19.000 0.011 0.000 1.031 16 A HN 0.880 nan 8.150 nan 0.000 0.494 17 L N 2.654 123.887 121.223 0.016 0.000 2.416 17 L HA 0.343 4.688 4.340 0.008 0.000 0.272 17 L C 1.117 177.997 176.870 0.018 0.000 1.161 17 L CA -0.098 54.753 54.840 0.018 0.000 0.845 17 L CB 0.858 42.930 42.059 0.022 0.000 1.119 17 L HN 0.930 nan 8.230 nan 0.000 0.464 18 T N -0.865 113.700 114.554 0.019 0.000 2.940 18 T HA 0.448 4.803 4.350 0.008 0.000 0.288 18 T C -2.165 172.551 174.700 0.027 0.000 1.045 18 T CA -1.901 60.211 62.100 0.019 0.000 1.018 18 T CB 1.948 70.826 68.868 0.017 0.000 1.151 18 T HN 0.227 nan 8.240 nan 0.000 0.529 19 P HA 0.060 nan 4.420 nan 0.000 0.216 19 P C 1.715 179.044 177.300 0.049 0.000 1.153 19 P CA 1.335 64.460 63.100 0.042 0.000 0.848 19 P CB -0.344 31.378 31.700 0.036 0.000 0.787 20 A N -0.890 121.951 122.820 0.035 0.000 2.084 20 A HA -0.210 4.116 4.320 0.008 0.000 0.221 20 A C 2.022 179.624 177.584 0.029 0.000 1.161 20 A CA 1.725 53.780 52.037 0.030 0.000 0.653 20 A CB -1.391 17.622 19.000 0.021 0.000 0.802 20 A HN 0.185 nan 8.150 nan 0.000 0.457 21 M N -1.667 117.952 119.600 0.031 0.000 2.514 21 M HA 0.216 4.701 4.480 0.008 0.000 0.258 21 M C 0.103 176.424 176.300 0.036 0.000 1.119 21 M CA 0.528 55.844 55.300 0.027 0.000 1.111 21 M CB 0.053 32.667 32.600 0.022 0.000 1.390 21 M HN 0.319 nan 8.290 nan 0.000 0.475 22 M N 0.606 120.241 119.600 0.058 0.000 2.535 22 M HA 0.388 4.873 4.480 0.008 0.000 0.314 22 M C -0.563 175.807 176.300 0.117 0.000 1.153 22 M CA -0.509 54.843 55.300 0.087 0.000 0.924 22 M CB 2.391 35.060 32.600 0.115 0.000 1.710 22 M HN 0.003 nan 8.290 nan 0.000 0.451 23 E N 0.604 120.852 120.200 0.080 0.000 2.433 23 E HA 0.745 5.100 4.350 0.008 0.000 0.278 23 E C -1.035 175.448 176.600 -0.194 0.000 0.976 23 E CA -1.304 55.081 56.400 -0.026 0.000 0.793 23 E CB 1.858 31.518 29.700 -0.067 0.000 1.311 23 E HN 0.749 nan 8.360 nan 0.000 0.460 24 G N 1.369 109.748 108.800 -0.701 0.000 2.322 24 G HA2 0.526 4.491 3.960 0.008 0.000 0.309 24 G HA3 0.526 4.491 3.960 0.008 0.000 0.309 24 G C -0.905 173.759 174.900 -0.393 0.000 1.121 24 G CA -0.511 44.098 45.100 -0.819 0.000 0.886 24 G HN 0.327 nan 8.290 nan 0.000 0.447 25 K N 1.392 121.671 120.400 -0.201 0.000 2.508 25 K HA 0.386 4.711 4.320 0.008 0.000 0.260 25 K C -1.099 175.460 176.600 -0.069 0.000 0.949 25 K CA -0.888 55.325 56.287 -0.122 0.000 0.834 25 K CB 3.134 35.583 32.500 -0.086 0.000 1.365 25 K HN 0.274 nan 8.250 nan 0.000 0.437 26 V N 2.759 122.641 119.914 -0.052 0.000 2.427 26 V HA 0.165 4.291 4.120 0.008 0.000 0.268 26 V C 0.237 176.318 176.094 -0.021 0.000 1.046 26 V CA 0.103 62.387 62.300 -0.027 0.000 0.970 26 V CB 0.541 32.350 31.823 -0.022 0.000 1.001 26 V HN 0.943 nan 8.190 nan 0.000 0.476 27 T N 1.946 116.492 114.554 -0.012 0.000 2.916 27 T HA 0.522 4.877 4.350 0.008 0.000 0.292 27 T C -0.638 174.059 174.700 -0.006 0.000 1.064 27 T CA -0.919 61.174 62.100 -0.011 0.000 1.011 27 T CB 2.125 70.986 68.868 -0.012 0.000 1.152 27 T HN 0.586 nan 8.240 nan 0.000 0.510 28 N N 1.547 120.243 118.700 -0.007 0.000 2.533 28 N HA 0.383 5.128 4.740 0.008 0.000 0.289 28 N C -2.742 172.764 175.510 -0.006 0.000 1.103 28 N CA -1.060 51.987 53.050 -0.005 0.000 0.877 28 N CB 1.511 39.996 38.487 -0.004 0.000 1.419 28 N HN 0.518 nan 8.380 nan 0.000 0.517 29 P HA 0.211 nan 4.420 nan 0.000 0.271 29 P C -0.294 177.003 177.300 -0.004 0.000 1.233 29 P CA -0.446 62.652 63.100 -0.004 0.000 0.789 29 P CB 0.789 32.485 31.700 -0.005 0.000 0.951 30 I N 0.378 120.949 120.570 0.000 0.000 2.474 30 I HA 0.266 4.442 4.170 0.008 0.000 0.287 30 I C 1.167 177.281 176.117 -0.004 0.000 1.048 30 I CA 0.437 61.739 61.300 0.004 0.000 1.383 30 I CB 0.563 38.570 38.000 0.013 0.000 1.412 30 I HN 0.560 nan 8.210 nan 0.000 0.531 31 G N 6.541 115.337 108.800 -0.007 0.000 3.134 31 G HA2 0.480 4.445 3.960 0.008 0.000 0.158 31 G HA3 0.480 4.445 3.960 0.008 0.000 0.158 31 G C 0.040 174.917 174.900 -0.038 0.000 1.334 31 G CA -0.655 44.425 45.100 -0.032 0.000 1.001 31 G HN 0.452 nan 8.290 nan 0.000 0.600 32 I N 2.524 123.045 120.570 -0.082 0.000 2.588 32 I HA 0.162 4.337 4.170 0.008 0.000 0.283 32 I C -2.034 174.104 176.117 0.035 0.000 1.119 32 I CA -1.374 59.874 61.300 -0.087 0.000 1.419 32 I CB 1.563 39.441 38.000 -0.204 0.000 1.394 32 I HN 0.121 nan 8.210 nan 0.000 0.562 33 P HA -0.045 nan 4.420 nan 0.000 0.271 33 P C 0.327 177.701 177.300 0.123 0.000 1.220 33 P CA -0.092 63.070 63.100 0.103 0.000 0.768 33 P CB 0.343 32.097 31.700 0.090 0.000 0.848 34 F N 4.594 124.555 119.950 0.018 0.000 2.307 34 F HA -0.204 4.325 4.527 0.003 0.000 0.301 34 F C 1.937 177.751 175.800 0.024 0.000 1.076 34 F CA 1.710 59.719 58.000 0.016 0.000 1.383 34 F CB -0.596 38.409 39.000 0.009 0.000 1.055 34 F HN 0.353 nan 8.300 nan 0.000 0.526 35 A N -0.477 122.290 122.820 -0.088 0.000 2.015 35 A HA -0.182 4.143 4.320 0.008 0.000 0.219 35 A C 2.096 179.585 177.584 -0.159 0.000 1.163 35 A CA 1.540 53.483 52.037 -0.157 0.000 0.646 35 A CB -0.735 18.250 19.000 -0.026 0.000 0.806 35 A HN 0.539 nan 8.150 nan 0.000 0.448 36 E N -0.813 119.338 120.200 -0.082 0.000 2.465 36 E HA 0.081 4.436 4.350 0.008 0.000 0.191 36 E C 1.638 178.213 176.600 -0.041 0.000 1.053 36 E CA -0.222 56.162 56.400 -0.026 0.000 0.869 36 E CB -0.115 29.636 29.700 0.085 0.000 0.977 36 E HN 0.584 nan 8.360 nan 0.000 0.483 37 M N 0.717 120.226 119.600 -0.152 0.000 2.082 37 M HA -0.198 4.287 4.480 0.008 0.000 0.258 37 M C 2.131 178.380 176.300 -0.085 0.000 1.069 37 M CA 2.116 57.338 55.300 -0.129 0.000 1.102 37 M CB -0.385 32.050 32.600 -0.275 0.000 1.336 37 M HN 0.160 nan 8.290 nan 0.000 0.404 38 S N 0.094 115.722 115.700 -0.119 0.000 2.419 38 S HA -0.156 4.319 4.470 0.008 0.000 0.233 38 S C 1.539 176.118 174.600 -0.035 0.000 1.016 38 S CA 0.921 59.079 58.200 -0.071 0.000 0.974 38 S CB -0.544 62.608 63.200 -0.080 0.000 0.786 38 S HN 0.579 nan 8.310 nan 0.000 0.492 39 Q N 0.695 120.480 119.800 -0.026 0.000 2.432 39 Q HA 0.295 4.640 4.340 0.008 0.000 0.205 39 Q C 1.956 177.971 176.000 0.025 0.000 0.945 39 Q CA 0.445 56.243 55.803 -0.008 0.000 0.924 39 Q CB -0.351 28.377 28.738 -0.015 0.000 1.016 39 Q HN 0.575 nan 8.270 nan 0.000 0.503 40 L N -0.036 121.212 121.223 0.042 0.000 2.416 40 L HA 0.092 4.437 4.340 0.008 0.000 0.216 40 L C 0.574 177.467 176.870 0.039 0.000 1.098 40 L CA -0.042 54.839 54.840 0.068 0.000 0.840 40 L CB 0.236 42.340 42.059 0.074 0.000 0.981 40 L HN -0.110 nan 8.230 nan 0.000 0.462 41 V N 1.416 121.342 119.914 0.019 0.000 2.509 41 V HA 0.158 4.283 4.120 0.008 0.000 0.297 41 V C 1.324 177.426 176.094 0.014 0.000 1.014 41 V CA 1.411 63.720 62.300 0.014 0.000 1.127 41 V CB 0.226 32.051 31.823 0.004 0.000 0.925 41 V HN 0.677 nan 8.190 nan 0.000 0.480 42 G N 4.367 113.176 108.800 0.015 0.000 2.279 42 G HA2 -0.198 3.767 3.960 0.008 0.000 0.223 42 G HA3 -0.198 3.767 3.960 0.008 0.000 0.223 42 G C 0.315 175.226 174.900 0.017 0.000 1.015 42 G CA -0.014 45.094 45.100 0.013 0.000 0.621 42 G HN 0.585 nan 8.290 nan 0.000 0.506 43 K N 0.904 121.319 120.400 0.025 0.000 2.126 43 K HA 0.518 4.843 4.320 0.008 0.000 0.257 43 K C 0.374 176.991 176.600 0.028 0.000 1.007 43 K CA -0.151 56.155 56.287 0.032 0.000 0.928 43 K CB 0.674 33.205 32.500 0.051 0.000 1.013 43 K HN 0.416 nan 8.250 nan 0.000 0.473 44 Q N 0.764 120.580 119.800 0.026 0.000 2.214 44 Q HA 0.309 4.654 4.340 0.008 0.000 0.251 44 Q C -0.492 175.519 176.000 0.020 0.000 0.936 44 Q CA -0.974 54.841 55.803 0.020 0.000 0.894 44 Q CB 1.796 30.544 28.738 0.016 0.000 1.252 44 Q HN 0.432 nan 8.270 nan 0.000 0.448 45 V N -0.144 119.777 119.914 0.013 0.000 2.607 45 V HA 0.253 4.379 4.120 0.008 0.000 0.289 45 V C 0.208 176.306 176.094 0.007 0.000 1.053 45 V CA -0.679 61.625 62.300 0.007 0.000 0.996 45 V CB 1.104 32.928 31.823 0.002 0.000 0.995 45 V HN 0.919 nan 8.190 nan 0.000 0.476 46 N N 1.693 120.396 118.700 0.006 0.000 2.276 46 N HA 0.230 4.975 4.740 0.008 0.000 0.212 46 N C 0.054 175.565 175.510 0.003 0.000 1.127 46 N CA 0.224 53.278 53.050 0.006 0.000 0.834 46 N CB 0.160 38.653 38.487 0.010 0.000 1.014 46 N HN 0.971 nan 8.380 nan 0.000 0.491 47 T N -3.814 110.740 114.554 0.000 0.000 2.786 47 T HA 0.389 4.744 4.350 0.008 0.000 0.316 47 T C -3.413 171.286 174.700 -0.002 0.000 1.503 47 T CA -1.388 60.711 62.100 -0.001 0.000 1.019 47 T CB 1.924 70.790 68.868 -0.004 0.000 1.415 47 T HN -0.126 nan 8.240 nan 0.000 0.496 48 P HA 0.457 nan 4.420 nan 0.000 0.275 48 P C -0.982 176.316 177.300 -0.004 0.000 1.227 48 P CA -0.389 62.710 63.100 -0.002 0.000 0.781 48 P CB 0.893 32.592 31.700 -0.001 0.000 0.906 49 V N 2.838 122.749 119.914 -0.004 0.000 2.417 49 V HA 0.503 4.628 4.120 0.008 0.000 0.291 49 V C 0.716 176.808 176.094 -0.004 0.000 1.024 49 V CA -0.850 61.447 62.300 -0.006 0.000 0.861 49 V CB 1.213 33.032 31.823 -0.007 0.000 0.985 49 V HN 0.738 nan 8.190 nan 0.000 0.436 50 A N 4.364 127.180 122.820 -0.006 0.000 2.332 50 A HA 0.450 4.775 4.320 0.008 0.000 0.258 50 A C 0.329 177.910 177.584 -0.005 0.000 1.087 50 A CA -0.370 51.664 52.037 -0.005 0.000 0.802 50 A CB 0.344 19.341 19.000 -0.006 0.000 1.042 50 A HN 0.810 nan 8.150 nan 0.000 0.489 51 K N 0.347 120.745 120.400 -0.005 0.000 2.412 51 K HA 0.331 4.656 4.320 0.008 0.000 0.281 51 K C 1.007 177.603 176.600 -0.007 0.000 1.027 51 K CA 1.031 57.315 56.287 -0.005 0.000 0.989 51 K CB -0.031 32.466 32.500 -0.004 0.000 0.935 51 K HN 1.638 nan 8.250 nan 0.000 0.475 52 G N 2.517 111.312 108.800 -0.009 0.000 2.195 52 G HA2 -0.296 3.669 3.960 0.008 0.000 0.246 52 G HA3 -0.296 3.669 3.960 0.008 0.000 0.246 52 G C 0.060 174.952 174.900 -0.013 0.000 0.984 52 G CA 0.418 45.511 45.100 -0.012 0.000 0.633 52 G HN 0.674 nan 8.290 nan 0.000 0.525 53 Q N 0.890 120.683 119.800 -0.011 0.000 2.299 53 Q HA 0.559 4.904 4.340 0.008 0.000 0.246 53 Q C -0.083 175.908 176.000 -0.014 0.000 0.935 53 Q CA 0.084 55.879 55.803 -0.013 0.000 0.887 53 Q CB 0.553 29.284 28.738 -0.012 0.000 1.223 53 Q HN 0.203 nan 8.270 nan 0.000 0.439 54 T N 3.794 118.338 114.554 -0.017 0.000 2.780 54 T HA 0.242 4.598 4.350 0.008 0.000 0.294 54 T C -0.084 174.598 174.700 -0.030 0.000 0.949 54 T CA -0.392 61.696 62.100 -0.020 0.000 1.074 54 T CB 0.296 69.153 68.868 -0.020 0.000 0.910 54 T HN 0.503 nan 8.240 nan 0.000 0.501 55 L N 5.247 126.450 121.223 -0.034 0.000 2.407 55 L HA 0.187 4.533 4.340 0.008 0.000 0.282 55 L C 0.265 177.074 176.870 -0.102 0.000 1.110 55 L CA -0.409 54.395 54.840 -0.059 0.000 0.863 55 L CB 0.156 42.183 42.059 -0.054 0.000 1.207 55 L HN 0.445 nan 8.230 nan 0.000 0.454 56 M N 5.474 125.012 119.600 -0.102 0.000 2.288 56 M HA 0.267 4.752 4.480 0.008 0.000 0.334 56 M C -1.359 174.810 176.300 -0.218 0.000 1.150 56 M CA -2.483 52.741 55.300 -0.127 0.000 1.118 56 M CB 0.271 32.827 32.600 -0.073 0.000 1.501 56 M HN 0.137 nan 8.290 nan 0.000 0.462 57 P HA -0.167 nan 4.420 nan 0.000 0.216 57 P C 0.575 177.788 177.300 -0.145 0.000 1.153 57 P CA 1.600 64.443 63.100 -0.427 0.000 0.858 57 P CB -0.119 31.482 31.700 -0.165 0.000 0.789 58 N N -1.827 116.836 118.700 -0.060 0.000 2.571 58 N HA -0.032 4.713 4.740 0.008 0.000 0.189 58 N C 1.276 176.776 175.510 -0.016 0.000 1.154 58 N CA 0.472 53.516 53.050 -0.009 0.000 0.907 58 N CB -0.609 37.878 38.487 -0.001 0.000 0.977 58 N HN 0.152 nan 8.380 nan 0.000 0.449 59 M N 0.057 119.629 119.600 -0.047 0.000 2.382 59 M HA 0.185 4.670 4.480 0.008 0.000 0.247 59 M C -0.502 175.786 176.300 -0.021 0.000 1.104 59 M CA 0.006 55.286 55.300 -0.033 0.000 1.030 59 M CB 1.150 33.722 32.600 -0.045 0.000 1.424 59 M HN -0.027 nan 8.290 nan 0.000 0.486 60 V N 1.628 121.531 119.914 -0.018 0.000 2.384 60 V HA 0.233 4.358 4.120 0.008 0.000 0.287 60 V C -0.039 176.103 176.094 0.081 0.000 1.020 60 V CA -1.122 61.195 62.300 0.029 0.000 0.850 60 V CB 1.321 33.160 31.823 0.027 0.000 0.987 60 V HN 0.168 nan 8.190 nan 0.000 0.436 61 K N 3.293 123.729 120.400 0.060 0.000 2.436 61 K HA 0.203 4.529 4.320 0.008 0.000 0.282 61 K C 1.027 177.669 176.600 0.070 0.000 1.044 61 K CA 1.076 57.396 56.287 0.056 0.000 1.028 61 K CB 0.175 32.696 32.500 0.035 0.000 0.919 61 K HN 1.127 nan 8.250 nan 0.000 0.474 62 T N -1.072 113.523 114.554 0.069 0.000 5.334 62 T HA -0.294 4.061 4.350 0.008 0.000 0.288 62 T C 0.760 175.493 174.700 0.055 0.000 1.733 62 T CA 1.345 63.474 62.100 0.048 0.000 2.925 62 T CB -2.288 66.593 68.868 0.021 0.000 1.649 62 T HN 0.724 nan 8.240 nan 0.000 1.007 63 Y N 1.367 121.666 120.300 -0.002 0.000 2.207 63 Y HA 0.186 4.739 4.550 0.006 0.000 0.287 63 Y C 2.470 178.368 175.900 -0.003 0.000 1.156 63 Y CA 1.844 59.943 58.100 -0.002 0.000 1.182 63 Y CB -0.857 37.603 38.460 0.000 0.000 0.979 63 Y HN 0.605 nan 8.280 nan 0.000 0.521 64 A N 0.711 123.453 122.820 -0.130 0.000 2.168 64 A HA 0.286 4.611 4.320 0.008 0.000 0.215 64 A C 1.640 179.112 177.584 -0.187 0.000 1.152 64 A CA 0.664 52.580 52.037 -0.200 0.000 0.716 64 A CB -1.239 17.749 19.000 -0.019 0.000 0.794 64 A HN 0.536 nan 8.150 nan 0.000 0.465 65 A N 0.000 122.735 122.820 -0.141 0.000 2.254 65 A HA 0.000 4.325 4.320 0.008 0.000 0.244 65 A CA 0.000 51.976 52.037 -0.101 0.000 0.836 65 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 65 A HN 0.000 nan 8.150 nan 0.000 0.486