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 1wtf_1_B DATA FIRST_RESID 1 DATA SEQUENCE PKYTIVDKET CIACGACGAA APDIYDYDED GIAYVTLDDN QGIVEVPDIL DATA SEQUENCE IDDMMDAFEG CPTDSIKVAD EPFDGDPNKF E 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.154 177.300 -0.243 0.000 1.155 1 P CA 0.000 62.986 63.100 -0.190 0.000 0.800 1 P CB 0.000 31.544 31.700 -0.261 0.000 0.726 2 K N 0.422 120.593 120.400 -0.380 0.000 2.318 2 K HA 0.656 4.977 4.320 0.002 0.000 0.249 2 K C -1.179 175.141 176.600 -0.466 0.000 0.942 2 K CA -0.437 55.685 56.287 -0.276 0.000 0.808 2 K CB 2.019 34.426 32.500 -0.154 0.000 1.189 2 K HN 0.521 nan 8.250 nan 0.000 0.428 3 Y N -0.767 119.577 120.300 0.073 0.000 2.545 3 Y HA 0.483 5.034 4.550 0.002 0.000 0.348 3 Y C 0.465 176.560 175.900 0.325 0.000 1.002 3 Y CA -0.746 57.472 58.100 0.196 0.000 1.039 3 Y CB 2.588 41.212 38.460 0.274 0.000 1.271 3 Y HN 0.493 nan 8.280 nan 0.000 0.467 4 T N 3.053 117.822 114.554 0.357 0.000 2.883 4 T HA 0.807 5.158 4.350 0.002 0.000 0.301 4 T C -1.768 172.918 174.700 -0.022 0.000 1.158 4 T CA -0.497 61.709 62.100 0.178 0.000 1.007 4 T CB 1.212 70.171 68.868 0.153 0.000 1.186 4 T HN 0.681 nan 8.240 nan 0.000 0.499 5 I N 1.965 122.436 120.570 -0.164 0.000 2.947 5 I HA 0.631 4.802 4.170 0.002 0.000 0.301 5 I C -1.726 174.347 176.117 -0.073 0.000 1.453 5 I CA -0.848 60.332 61.300 -0.200 0.000 0.984 5 I CB 2.032 39.680 38.000 -0.587 0.000 1.333 5 I HN 0.465 nan 8.210 nan 0.000 0.475 6 V N 3.948 123.864 119.914 0.005 0.000 2.459 6 V HA 0.320 4.441 4.120 0.002 0.000 0.295 6 V C -0.558 175.538 176.094 0.004 0.000 1.029 6 V CA -0.459 61.861 62.300 0.032 0.000 0.874 6 V CB 1.532 33.411 31.823 0.092 0.000 0.985 6 V HN 0.601 nan 8.190 nan 0.000 0.438 7 D N 4.076 124.477 120.400 0.001 0.000 2.374 7 D HA 0.148 4.789 4.640 0.002 0.000 0.240 7 D C 1.057 177.372 176.300 0.025 0.000 1.229 7 D CA -0.027 53.979 54.000 0.009 0.000 0.895 7 D CB 0.970 41.780 40.800 0.016 0.000 1.046 7 D HN 0.484 nan 8.370 nan 0.000 0.498 8 K N 2.259 122.678 120.400 0.033 0.000 2.283 8 K HA -0.090 4.231 4.320 0.002 0.000 0.202 8 K C 1.371 177.990 176.600 0.031 0.000 1.048 8 K CA 0.729 57.042 56.287 0.043 0.000 0.948 8 K CB 0.458 32.986 32.500 0.046 0.000 0.742 8 K HN 0.522 nan 8.250 nan 0.000 0.458 9 E N 0.020 120.233 120.200 0.023 0.000 2.152 9 E HA -0.114 4.237 4.350 0.002 0.000 0.192 9 E C 1.807 178.417 176.600 0.017 0.000 0.983 9 E CA 1.609 58.020 56.400 0.018 0.000 0.818 9 E CB 0.083 29.792 29.700 0.014 0.000 0.758 9 E HN 0.411 nan 8.360 nan 0.000 0.467 10 T N -1.823 112.742 114.554 0.017 0.000 3.044 10 T HA 0.047 4.398 4.350 0.002 0.000 0.250 10 T C 1.140 175.848 174.700 0.012 0.000 1.081 10 T CA -0.354 61.753 62.100 0.013 0.000 1.040 10 T CB -0.378 68.497 68.868 0.012 0.000 0.962 10 T HN 0.087 nan 8.240 nan 0.000 0.506 11 C N 3.576 122.889 119.300 0.021 0.000 2.648 11 C HA 0.547 5.008 4.460 0.002 0.000 0.415 11 C C 1.263 176.270 174.990 0.028 0.000 1.366 11 C CA -1.134 57.901 59.018 0.028 0.000 1.756 11 C CB -1.589 26.182 27.740 0.052 0.000 2.549 11 C HN 0.702 nan 8.230 nan 0.000 0.597 12 I N 4.246 124.827 120.570 0.018 0.000 3.424 12 I HA 0.472 4.643 4.170 0.002 0.000 0.339 12 I C 0.947 177.066 176.117 0.004 0.000 1.549 12 I CA 0.145 61.452 61.300 0.011 0.000 1.049 12 I CB -0.393 37.607 38.000 0.000 0.000 1.439 12 I HN 0.902 nan 8.210 nan 0.000 0.500 13 A N 0.122 122.955 122.820 0.022 0.000 2.791 13 A HA -0.223 4.098 4.320 0.002 0.000 0.292 13 A C 1.427 178.984 177.584 -0.046 0.000 1.487 13 A CA 0.971 53.004 52.037 -0.007 0.000 0.760 13 A CB -2.539 16.436 19.000 -0.041 0.000 1.031 13 A HN 0.812 nan 8.150 nan 0.000 0.503 14 C N -1.771 117.521 119.300 -0.014 0.000 2.425 14 C HA 0.331 4.792 4.460 0.002 0.000 0.277 14 C C 2.680 177.648 174.990 -0.037 0.000 1.280 14 C CA 1.192 60.194 59.018 -0.027 0.000 1.744 14 C CB -1.190 26.539 27.740 -0.019 0.000 1.989 14 C HN 2.451 nan 8.230 nan 0.000 0.491 15 G N -0.443 108.358 108.800 0.002 0.000 2.175 15 G HA2 -0.155 3.806 3.960 0.002 0.000 0.244 15 G HA3 -0.155 3.806 3.960 0.002 0.000 0.244 15 G C 0.887 175.839 174.900 0.087 0.000 0.982 15 G CA 0.563 45.677 45.100 0.023 0.000 0.641 15 G HN 0.749 nan 8.290 nan 0.000 0.527 16 A N 0.095 122.940 122.820 0.042 0.000 1.929 16 A HA 0.124 4.445 4.320 0.002 0.000 0.216 16 A C 2.858 180.454 177.584 0.021 0.000 1.176 16 A CA 2.555 54.603 52.037 0.018 0.000 0.628 16 A CB -1.152 17.836 19.000 -0.021 0.000 0.816 16 A HN 1.759 nan 8.150 nan 0.000 0.444 17 C N -1.510 117.784 119.300 -0.011 0.000 2.425 17 C HA 0.138 4.599 4.460 0.002 0.000 0.277 17 C C 2.659 177.672 174.990 0.039 0.000 1.280 17 C CA 0.565 59.518 59.018 -0.108 0.000 1.744 17 C CB -1.688 25.809 27.740 -0.404 0.000 1.989 17 C HN 0.504 nan 8.230 nan 0.000 0.491 18 G N 0.328 109.203 108.800 0.125 0.000 2.484 18 G HA2 0.243 4.204 3.960 0.002 0.000 0.218 18 G HA3 0.243 4.204 3.960 0.002 0.000 0.218 18 G C 1.889 176.863 174.900 0.123 0.000 1.130 18 G CA 0.892 46.059 45.100 0.110 0.000 0.784 18 G HN 0.816 nan 8.290 nan 0.000 0.543 19 A N 1.096 123.989 122.820 0.121 0.000 1.897 19 A HA 0.409 4.730 4.320 0.002 0.000 0.215 19 A C 2.730 180.351 177.584 0.061 0.000 1.181 19 A CA 1.956 54.041 52.037 0.079 0.000 0.620 19 A CB -0.591 18.445 19.000 0.060 0.000 0.821 19 A HN 0.600 nan 8.150 nan 0.000 0.443 20 A N -1.008 121.849 122.820 0.061 0.000 1.930 20 A HA 0.490 4.811 4.320 0.002 0.000 0.215 20 A C 1.413 179.046 177.584 0.082 0.000 1.176 20 A CA 1.486 53.558 52.037 0.060 0.000 0.632 20 A CB -0.312 18.717 19.000 0.049 0.000 0.819 20 A HN 1.330 nan 8.150 nan 0.000 0.445 21 A N -0.718 122.176 122.820 0.123 0.000 3.370 21 A HA 0.561 4.882 4.320 0.002 0.000 0.295 21 A C -1.705 175.928 177.584 0.082 0.000 1.030 21 A CA -0.690 51.426 52.037 0.131 0.000 0.883 21 A CB 0.415 19.571 19.000 0.259 0.000 1.191 21 A HN 0.163 nan 8.150 nan 0.000 0.507 22 P HA -0.161 nan 4.420 nan 0.000 0.219 22 P C 0.296 177.555 177.300 -0.069 0.000 1.146 22 P CA 1.156 64.249 63.100 -0.012 0.000 0.808 22 P CB 0.253 31.957 31.700 0.008 0.000 0.779 23 D N -0.950 119.406 120.400 -0.072 0.000 2.349 23 D HA 0.098 4.739 4.640 0.002 0.000 0.224 23 D C 1.784 177.970 176.300 -0.191 0.000 1.029 23 D CA 0.550 54.486 54.000 -0.106 0.000 0.879 23 D CB 0.366 41.121 40.800 -0.075 0.000 0.906 23 D HN 0.347 nan 8.370 nan 0.000 0.528 24 I N -1.468 118.932 120.570 -0.284 0.000 4.033 24 I HA 0.011 4.182 4.170 0.002 0.000 0.296 24 I C -0.200 175.452 176.117 -0.774 0.000 1.210 24 I CA 0.066 61.026 61.300 -0.568 0.000 1.341 24 I CB 0.596 38.096 38.000 -0.834 0.000 1.369 24 I HN -0.222 nan 8.210 nan 0.000 0.453 25 Y N 1.071 121.220 120.300 -0.252 0.000 2.393 25 Y HA 0.598 5.149 4.550 0.001 0.000 0.341 25 Y C -0.447 175.115 175.900 -0.564 0.000 0.988 25 Y CA -0.882 56.981 58.100 -0.396 0.000 1.078 25 Y CB 1.418 39.702 38.460 -0.295 0.000 1.203 25 Y HN -0.115 nan 8.280 nan 0.000 0.453 26 D N 0.304 120.286 120.400 -0.697 0.000 2.732 26 D HA 0.423 5.064 4.640 0.002 0.000 0.292 26 D C -1.752 174.036 176.300 -0.853 0.000 1.135 26 D CA -0.876 52.653 54.000 -0.785 0.000 1.071 26 D CB 1.567 42.070 40.800 -0.495 0.000 1.457 26 D HN 0.384 nan 8.370 nan 0.000 0.547 27 Y N 0.209 120.573 120.300 0.106 0.000 2.429 27 Y HA 0.299 4.849 4.550 0.001 0.000 0.342 27 Y C 0.462 176.562 175.900 0.334 0.000 1.004 27 Y CA -1.049 57.186 58.100 0.226 0.000 1.075 27 Y CB 1.299 39.828 38.460 0.115 0.000 1.214 27 Y HN 0.216 nan 8.280 nan 0.000 0.455 28 D N 0.257 120.903 120.400 0.410 0.000 2.447 28 D HA -0.023 4.618 4.640 0.002 0.000 0.265 28 D C 1.009 177.394 176.300 0.142 0.000 1.250 28 D CA -0.368 53.734 54.000 0.169 0.000 1.046 28 D CB 0.497 41.297 40.800 -0.000 0.000 1.095 28 D HN 0.624 nan 8.370 nan 0.000 0.555 29 E N -0.364 119.873 120.200 0.061 0.000 2.265 29 E HA -0.197 4.154 4.350 0.002 0.000 0.196 29 E C 0.112 176.741 176.600 0.048 0.000 0.996 29 E CA 1.014 57.444 56.400 0.050 0.000 0.832 29 E CB -0.467 29.244 29.700 0.019 0.000 0.756 29 E HN 0.522 nan 8.360 nan 0.000 0.491 30 D N 0.246 120.678 120.400 0.053 0.000 2.340 30 D HA 0.160 4.801 4.640 0.002 0.000 0.217 30 D C 0.926 177.258 176.300 0.054 0.000 1.081 30 D CA 0.635 54.660 54.000 0.042 0.000 0.842 30 D CB 0.738 41.557 40.800 0.032 0.000 0.934 30 D HN 0.394 nan 8.370 nan 0.000 0.511 31 G N 1.180 110.034 108.800 0.090 0.000 2.179 31 G HA2 -0.246 3.715 3.960 0.002 0.000 0.260 31 G HA3 -0.246 3.715 3.960 0.002 0.000 0.260 31 G C 0.312 175.314 174.900 0.170 0.000 0.977 31 G CA -0.299 44.849 45.100 0.080 0.000 0.641 31 G HN 0.258 nan 8.290 nan 0.000 0.533 32 I N 1.587 122.277 120.570 0.200 0.000 2.428 32 I HA 0.614 4.785 4.170 0.002 0.000 0.289 32 I C 1.156 177.471 176.117 0.331 0.000 1.019 32 I CA -0.663 60.767 61.300 0.217 0.000 1.351 32 I CB 0.749 38.827 38.000 0.129 0.000 1.412 32 I HN 0.339 nan 8.210 nan 0.000 0.513 33 A N 7.153 130.157 122.820 0.306 0.000 2.386 33 A HA 0.507 4.828 4.320 0.002 0.000 0.248 33 A C -0.706 177.023 177.584 0.243 0.000 1.082 33 A CA 0.086 52.241 52.037 0.197 0.000 0.789 33 A CB 0.255 19.304 19.000 0.081 0.000 1.025 33 A HN 0.735 nan 8.150 nan 0.000 0.490 34 Y N -1.777 118.531 120.300 0.013 0.000 2.609 34 Y HA 0.569 5.120 4.550 0.001 0.000 0.336 34 Y C -1.090 174.825 175.900 0.026 0.000 1.129 34 Y CA -1.513 56.605 58.100 0.031 0.000 1.040 34 Y CB 0.574 39.039 38.460 0.007 0.000 1.310 34 Y HN 0.389 nan 8.280 nan 0.000 0.460 35 V N 2.632 122.549 119.914 0.005 0.000 2.432 35 V HA 0.152 4.273 4.120 0.002 0.000 0.271 35 V C 1.060 177.057 176.094 -0.162 0.000 1.046 35 V CA 0.505 62.688 62.300 -0.195 0.000 0.945 35 V CB 0.936 32.695 31.823 -0.108 0.000 0.992 35 V HN 1.069 nan 8.190 nan 0.000 0.471 36 T N 2.298 116.649 114.554 -0.338 0.000 3.113 36 T HA 0.072 4.423 4.350 0.002 0.000 0.256 36 T C 1.383 176.047 174.700 -0.061 0.000 1.131 36 T CA 0.459 62.467 62.100 -0.153 0.000 1.074 36 T CB -0.163 68.567 68.868 -0.230 0.000 0.944 36 T HN 0.449 nan 8.240 nan 0.000 0.516 37 L N 1.540 122.704 121.223 -0.098 0.000 2.291 37 L HA 0.131 4.472 4.340 0.002 0.000 0.214 37 L C 0.847 177.718 176.870 0.002 0.000 1.120 37 L CA 1.100 55.907 54.840 -0.056 0.000 0.799 37 L CB -0.309 41.704 42.059 -0.078 0.000 0.925 37 L HN 0.478 nan 8.230 nan 0.000 0.446 38 D N -3.539 116.879 120.400 0.031 0.000 3.120 38 D HA 0.040 4.681 4.640 0.002 0.000 0.331 38 D C -0.036 176.310 176.300 0.077 0.000 1.595 38 D CA -0.416 53.618 54.000 0.058 0.000 0.771 38 D CB -0.683 40.161 40.800 0.075 0.000 1.274 38 D HN -0.044 nan 8.370 nan 0.000 0.503 39 D N 1.387 121.852 120.400 0.108 0.000 2.708 39 D HA -0.282 4.359 4.640 0.002 0.000 0.236 39 D C 0.197 176.570 176.300 0.122 0.000 1.146 39 D CA 1.390 55.465 54.000 0.124 0.000 0.662 39 D CB -1.521 39.309 40.800 0.051 0.000 1.059 39 D HN 0.437 nan 8.370 nan 0.000 0.428 40 N N -0.991 117.807 118.700 0.163 0.000 2.725 40 N HA -0.242 4.499 4.740 0.002 0.000 0.249 40 N C 0.246 175.794 175.510 0.064 0.000 1.103 40 N CA 1.448 54.570 53.050 0.121 0.000 0.707 40 N CB -0.358 38.228 38.487 0.165 0.000 1.043 40 N HN 0.461 nan 8.380 nan 0.000 0.553 41 Q N -0.752 119.091 119.800 0.071 0.000 2.282 41 Q HA 0.293 4.634 4.340 0.002 0.000 0.206 41 Q C 1.277 177.352 176.000 0.125 0.000 0.878 41 Q CA 0.734 56.582 55.803 0.075 0.000 0.944 41 Q CB 0.001 28.779 28.738 0.067 0.000 1.100 41 Q HN 0.525 nan 8.270 nan 0.000 0.509 42 G N 2.726 111.612 108.800 0.143 0.000 2.338 42 G HA2 -0.246 3.715 3.960 0.002 0.000 0.296 42 G HA3 -0.246 3.715 3.960 0.002 0.000 0.296 42 G C 0.653 175.757 174.900 0.340 0.000 1.040 42 G CA 0.858 46.141 45.100 0.304 0.000 1.004 42 G HN 0.554 nan 8.290 nan 0.000 0.509 43 I N -4.334 116.390 120.570 0.257 0.000 4.403 43 I HA 0.451 4.622 4.170 0.002 0.000 0.331 43 I C 0.412 176.726 176.117 0.329 0.000 1.327 43 I CA -0.396 61.024 61.300 0.200 0.000 1.175 43 I CB 0.577 38.639 38.000 0.105 0.000 1.165 43 I HN -0.034 nan 8.210 nan 0.000 0.413 44 V N 2.973 123.071 119.914 0.306 0.000 2.439 44 V HA 0.254 4.375 4.120 0.002 0.000 0.282 44 V C 0.152 176.308 176.094 0.103 0.000 1.039 44 V CA -0.448 61.967 62.300 0.191 0.000 0.913 44 V CB 1.485 33.358 31.823 0.083 0.000 0.983 44 V HN 0.252 nan 8.190 nan 0.000 0.460 45 E N 2.813 122.971 120.200 -0.070 0.000 2.376 45 E HA 0.191 4.542 4.350 0.002 0.000 0.266 45 E C -0.605 175.858 176.600 -0.229 0.000 1.009 45 E CA -0.358 55.799 56.400 -0.405 0.000 0.902 45 E CB 1.225 30.738 29.700 -0.312 0.000 0.972 45 E HN 0.424 nan 8.360 nan 0.000 0.439 46 V N 5.669 125.433 119.914 -0.251 0.000 2.572 46 V HA 0.046 4.167 4.120 0.002 0.000 0.291 46 V C -1.922 174.095 176.094 -0.128 0.000 1.039 46 V CA -1.398 60.812 62.300 -0.151 0.000 1.055 46 V CB 0.364 32.110 31.823 -0.127 0.000 0.969 46 V HN 0.611 nan 8.190 nan 0.000 0.482 47 P HA 0.022 nan 4.420 nan 0.000 0.264 47 P C 0.376 177.634 177.300 -0.069 0.000 1.183 47 P CA 0.052 63.106 63.100 -0.076 0.000 0.763 47 P CB 0.443 32.105 31.700 -0.063 0.000 0.807 48 D N 2.322 122.685 120.400 -0.062 0.000 2.149 48 D HA -0.172 4.469 4.640 0.002 0.000 0.194 48 D C 1.718 177.994 176.300 -0.040 0.000 1.001 48 D CA 1.349 55.318 54.000 -0.052 0.000 0.849 48 D CB -0.250 40.524 40.800 -0.043 0.000 0.939 48 D HN 0.285 nan 8.370 nan 0.000 0.449 49 I N 0.244 120.792 120.570 -0.037 0.000 2.700 49 I HA -0.153 4.018 4.170 0.002 0.000 0.261 49 I C 1.917 178.018 176.117 -0.028 0.000 1.219 49 I CA 0.821 62.104 61.300 -0.029 0.000 1.463 49 I CB -0.606 37.378 38.000 -0.027 0.000 1.092 49 I HN 0.100 nan 8.210 nan 0.000 0.452 50 L N -0.862 120.339 121.223 -0.037 0.000 2.693 50 L HA 0.123 4.464 4.340 0.002 0.000 0.235 50 L C 2.127 178.983 176.870 -0.023 0.000 1.127 50 L CA -0.234 54.586 54.840 -0.035 0.000 0.914 50 L CB 0.295 42.318 42.059 -0.060 0.000 1.193 50 L HN 0.004 nan 8.230 nan 0.000 0.502 51 I N 0.670 121.224 120.570 -0.027 0.000 2.163 51 I HA -0.281 3.890 4.170 0.002 0.000 0.243 51 I C 2.020 178.141 176.117 0.007 0.000 1.085 51 I CA 1.614 62.903 61.300 -0.020 0.000 1.347 51 I CB -0.667 37.313 38.000 -0.033 0.000 1.044 51 I HN 0.313 nan 8.210 nan 0.000 0.408 52 D N 0.870 121.276 120.400 0.010 0.000 2.117 52 D HA -0.171 4.470 4.640 0.002 0.000 0.197 52 D C 1.760 178.088 176.300 0.046 0.000 0.987 52 D CA 1.200 55.215 54.000 0.025 0.000 0.829 52 D CB -0.278 40.533 40.800 0.018 0.000 0.961 52 D HN 0.298 nan 8.370 nan 0.000 0.460 53 D N 0.150 120.576 120.400 0.044 0.000 2.144 53 D HA -0.117 4.524 4.640 0.002 0.000 0.199 53 D C 2.022 178.396 176.300 0.123 0.000 0.984 53 D CA 0.393 54.434 54.000 0.068 0.000 0.834 53 D CB -0.295 40.534 40.800 0.050 0.000 0.955 53 D HN 0.200 nan 8.370 nan 0.000 0.465 54 M N -0.327 119.342 119.600 0.116 0.000 2.086 54 M HA -0.178 4.303 4.480 0.002 0.000 0.261 54 M C 1.599 178.023 176.300 0.208 0.000 1.067 54 M CA 1.284 56.700 55.300 0.192 0.000 1.116 54 M CB 0.045 32.704 32.600 0.098 0.000 1.348 54 M HN -0.080 nan 8.290 nan 0.000 0.407 55 M N 0.242 119.927 119.600 0.142 0.000 2.229 55 M HA -0.151 4.330 4.480 0.002 0.000 0.264 55 M C 1.446 177.861 176.300 0.192 0.000 1.063 55 M CA 1.396 56.808 55.300 0.186 0.000 1.114 55 M CB -1.580 31.090 32.600 0.117 0.000 1.387 55 M HN 0.251 nan 8.290 nan 0.000 0.420 56 D N 0.755 121.230 120.400 0.125 0.000 2.117 56 D HA -0.060 4.581 4.640 0.002 0.000 0.197 56 D C 2.047 178.388 176.300 0.068 0.000 0.987 56 D CA 1.690 55.740 54.000 0.083 0.000 0.829 56 D CB -0.115 40.722 40.800 0.063 0.000 0.961 56 D HN 0.321 nan 8.370 nan 0.000 0.460 57 A N 0.433 123.306 122.820 0.088 0.000 1.873 57 A HA -0.142 4.179 4.320 0.002 0.000 0.215 57 A C 2.103 179.666 177.584 -0.034 0.000 1.186 57 A CA 0.921 52.945 52.037 -0.021 0.000 0.616 57 A CB -0.997 17.947 19.000 -0.094 0.000 0.823 57 A HN 0.235 nan 8.150 nan 0.000 0.442 58 F N 1.396 121.310 119.950 -0.060 0.000 2.091 58 F HA -0.204 4.324 4.527 0.001 0.000 0.299 58 F C 2.206 177.988 175.800 -0.030 0.000 1.103 58 F CA 2.302 60.279 58.000 -0.039 0.000 1.228 58 F CB -0.136 38.880 39.000 0.026 0.000 0.984 58 F HN 0.286 nan 8.300 nan 0.000 0.477 59 E N -0.154 119.978 120.200 -0.113 0.000 2.152 59 E HA -0.049 4.302 4.350 0.002 0.000 0.192 59 E C 2.442 178.939 176.600 -0.173 0.000 0.983 59 E CA 1.043 57.316 56.400 -0.212 0.000 0.818 59 E CB -0.873 28.811 29.700 -0.026 0.000 0.758 59 E HN 0.547 nan 8.360 nan 0.000 0.467 60 G N 0.900 109.634 108.800 -0.110 0.000 2.623 60 G HA2 -0.129 3.832 3.960 0.002 0.000 0.214 60 G HA3 -0.129 3.832 3.960 0.002 0.000 0.214 60 G C 0.757 175.593 174.900 -0.107 0.000 1.138 60 G CA -0.017 45.030 45.100 -0.088 0.000 0.794 60 G HN 0.308 nan 8.290 nan 0.000 0.535 61 C N 2.386 121.597 119.300 -0.148 0.000 2.648 61 C HA 0.327 4.788 4.460 0.002 0.000 0.406 61 C C -0.241 174.678 174.990 -0.118 0.000 1.406 61 C CA -1.423 57.515 59.018 -0.134 0.000 1.610 61 C CB 0.874 28.517 27.740 -0.163 0.000 2.451 61 C HN 0.246 nan 8.230 nan 0.000 0.608 62 P HA -0.045 nan 4.420 nan 0.000 0.223 62 P C 1.287 178.549 177.300 -0.063 0.000 1.151 62 P CA 1.713 64.773 63.100 -0.068 0.000 0.787 62 P CB -0.044 31.628 31.700 -0.047 0.000 0.788 63 T N -5.993 108.525 114.554 -0.060 0.000 3.069 63 T HA 0.101 4.452 4.350 0.002 0.000 0.252 63 T C 0.311 174.981 174.700 -0.051 0.000 1.053 63 T CA -0.258 61.815 62.100 -0.045 0.000 0.964 63 T CB -0.728 68.124 68.868 -0.027 0.000 1.005 63 T HN -0.033 nan 8.240 nan 0.000 0.532 64 D N 0.967 121.315 120.400 -0.088 0.000 2.837 64 D HA -0.142 4.499 4.640 0.002 0.000 0.230 64 D C 0.723 177.002 176.300 -0.035 0.000 1.152 64 D CA 0.889 54.830 54.000 -0.099 0.000 0.736 64 D CB -1.628 39.126 40.800 -0.077 0.000 1.084 64 D HN 0.496 nan 8.370 nan 0.000 0.429 65 S N -0.706 114.972 115.700 -0.036 0.000 2.470 65 S HA 0.078 4.549 4.470 0.002 0.000 0.225 65 S C 1.238 175.844 174.600 0.009 0.000 1.006 65 S CA -0.011 58.186 58.200 -0.005 0.000 0.934 65 S CB 0.667 63.861 63.200 -0.010 0.000 0.778 65 S HN 0.368 nan 8.310 nan 0.000 0.517 66 I N 2.888 123.457 120.570 -0.000 0.000 2.441 66 I HA 0.167 4.338 4.170 0.002 0.000 0.287 66 I C -0.116 176.167 176.117 0.277 0.000 1.049 66 I CA -0.271 61.071 61.300 0.069 0.000 1.381 66 I CB 0.664 38.644 38.000 -0.033 0.000 1.409 66 I HN -0.077 nan 8.210 nan 0.000 0.523 67 K N 5.959 126.483 120.400 0.208 0.000 2.208 67 K HA 0.731 5.052 4.320 0.002 0.000 0.247 67 K C -0.985 175.747 176.600 0.220 0.000 0.953 67 K CA -0.807 55.645 56.287 0.276 0.000 0.837 67 K CB 2.683 35.270 32.500 0.146 0.000 1.131 67 K HN 0.242 nan 8.250 nan 0.000 0.431 68 V N 0.656 120.661 119.914 0.153 0.000 2.686 68 V HA 0.734 4.855 4.120 0.002 0.000 0.306 68 V C -0.835 175.317 176.094 0.096 0.000 1.065 68 V CA -0.822 61.498 62.300 0.033 0.000 0.894 68 V CB 1.756 33.297 31.823 -0.469 0.000 1.004 68 V HN 0.968 nan 8.190 nan 0.000 0.424 69 A N 2.633 125.530 122.820 0.129 0.000 2.569 69 A HA 0.767 5.088 4.320 0.002 0.000 0.290 69 A C -0.274 177.232 177.584 -0.130 0.000 1.136 69 A CA -0.452 51.449 52.037 -0.226 0.000 0.710 69 A CB 1.638 20.155 19.000 -0.805 0.000 1.303 69 A HN 0.653 nan 8.150 nan 0.000 0.413 70 D N 0.575 120.821 120.400 -0.256 0.000 2.340 70 D HA 0.108 4.749 4.640 0.002 0.000 0.220 70 D C 0.077 176.387 176.300 0.017 0.000 1.039 70 D CA 0.903 54.847 54.000 -0.093 0.000 0.866 70 D CB 0.403 41.118 40.800 -0.142 0.000 0.913 70 D HN 0.708 nan 8.370 nan 0.000 0.523 71 E N -0.215 119.878 120.200 -0.178 0.000 2.408 71 E HA 0.490 4.841 4.350 0.002 0.000 0.275 71 E C -3.047 173.188 176.600 -0.608 0.000 0.935 71 E CA -2.400 53.838 56.400 -0.270 0.000 0.775 71 E CB 1.714 31.298 29.700 -0.193 0.000 1.277 71 E HN -0.287 nan 8.360 nan 0.000 0.455 72 P HA -0.021 nan 4.420 nan 0.000 0.267 72 P C -0.542 176.610 177.300 -0.247 0.000 1.200 72 P CA 0.078 62.713 63.100 -0.774 0.000 0.772 72 P CB 0.204 31.562 31.700 -0.569 0.000 0.855 73 F N -0.102 119.833 119.950 -0.025 0.000 2.619 73 F HA 0.031 4.558 4.527 0.001 0.000 0.293 73 F C 0.813 176.573 175.800 -0.066 0.000 1.119 73 F CA 0.397 58.404 58.000 0.012 0.000 1.445 73 F CB -0.457 38.588 39.000 0.074 0.000 1.119 73 F HN 0.235 nan 8.300 nan 0.000 0.573 74 D N 0.728 121.198 120.400 0.116 0.000 2.689 74 D HA -0.179 4.462 4.640 0.002 0.000 0.237 74 D C 1.531 177.866 176.300 0.058 0.000 1.148 74 D CA 1.242 55.271 54.000 0.048 0.000 0.656 74 D CB -1.377 39.418 40.800 -0.008 0.000 1.050 74 D HN 0.582 nan 8.370 nan 0.000 0.426 75 G N -0.245 108.612 108.800 0.095 0.000 2.225 75 G HA2 -0.328 3.633 3.960 0.002 0.000 0.254 75 G HA3 -0.328 3.633 3.960 0.002 0.000 0.254 75 G C -0.024 174.907 174.900 0.052 0.000 0.988 75 G CA 0.291 45.427 45.100 0.060 0.000 0.625 75 G HN 0.593 nan 8.290 nan 0.000 0.527 76 D N 0.992 121.438 120.400 0.077 0.000 2.412 76 D HA 0.485 5.126 4.640 0.002 0.000 0.224 76 D C -0.387 175.984 176.300 0.118 0.000 1.093 76 D CA -2.038 51.995 54.000 0.055 0.000 0.850 76 D CB 1.575 42.376 40.800 0.002 0.000 1.046 76 D HN 0.152 nan 8.370 nan 0.000 0.507 77 P HA -0.059 nan 4.420 nan 0.000 0.230 77 P C 0.108 177.487 177.300 0.131 0.000 1.158 77 P CA 0.545 63.643 63.100 -0.003 0.000 0.769 77 P CB 0.484 32.153 31.700 -0.051 0.000 0.807 78 N N -0.122 118.637 118.700 0.098 0.000 2.238 78 N HA 0.038 4.779 4.740 0.002 0.000 0.222 78 N C 1.487 176.999 175.510 0.004 0.000 1.133 78 N CA -0.106 52.993 53.050 0.083 0.000 0.854 78 N CB 0.238 38.751 38.487 0.043 0.000 1.041 78 N HN 0.262 nan 8.380 nan 0.000 0.510 79 K N 0.666 121.016 120.400 -0.082 0.000 2.113 79 K HA -0.071 4.250 4.320 0.002 0.000 0.208 79 K C 0.278 176.494 176.600 -0.641 0.000 1.047 79 K CA 1.357 57.368 56.287 -0.460 0.000 0.928 79 K CB -0.018 32.000 32.500 -0.804 0.000 0.716 79 K HN 0.064 nan 8.250 nan 0.000 0.446 80 F N 0.868 120.862 119.950 0.072 0.000 2.639 80 F HA 0.276 4.804 4.527 0.002 0.000 0.300 80 F C 0.248 176.085 175.800 0.061 0.000 1.109 80 F CA -0.585 57.433 58.000 0.030 0.000 1.335 80 F CB 0.511 39.503 39.000 -0.013 0.000 1.014 80 F HN -0.070 nan 8.300 nan 0.000 0.537 81 E N 0.000 120.278 120.200 0.130 0.000 0.000 81 E HA 0.000 4.351 4.350 0.002 0.000 0.000 81 E CA 0.000 56.468 56.400 0.113 0.000 0.000 81 E CB 0.000 29.766 29.700 0.111 0.000 0.000 81 E HN 0.000 nan 8.360 nan 0.000 0.000