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 3omt_1_B DATA FIRST_RESID 3 DATA SEQUENCE ERKIFNRLKS VLAEKGKTNL WLTETLDKNK TTVSKWCTND VQPSLETLFD DATA SEQUENCE IAEALNVDVR ELIVSTK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.586 176.600 -0.023 0.000 1.382 3 E CA 0.000 56.406 56.400 0.009 0.000 0.976 3 E CB 0.000 29.701 29.700 0.002 0.000 0.812 4 R N 1.616 122.087 120.500 -0.049 0.000 2.537 4 R HA 0.128 4.465 4.340 -0.005 0.000 0.280 4 R C 0.701 176.862 176.300 -0.232 0.000 1.058 4 R CA 0.318 56.287 56.100 -0.218 0.000 1.057 4 R CB 0.493 30.564 30.300 -0.382 0.000 0.973 4 R HN -0.097 nan 8.270 nan 0.000 0.438 5 K N 3.594 123.826 120.400 -0.279 0.000 2.436 5 K HA 0.227 4.544 4.320 -0.005 0.000 0.198 5 K C 0.024 176.506 176.600 -0.196 0.000 1.174 5 K CA 0.313 56.532 56.287 -0.113 0.000 0.951 5 K CB 0.757 33.239 32.500 -0.029 0.000 1.040 5 K HN 0.456 nan 8.250 nan 0.000 0.536 6 I N 1.529 121.858 120.570 -0.403 0.000 2.354 6 I HA 0.224 4.391 4.170 -0.005 0.000 0.286 6 I C 0.324 176.184 176.117 -0.429 0.000 1.007 6 I CA -0.383 60.775 61.300 -0.238 0.000 1.167 6 I CB 0.575 38.499 38.000 -0.127 0.000 1.320 6 I HN -0.075 nan 8.210 nan 0.000 0.458 7 F N 3.725 123.681 119.950 0.011 0.000 2.680 7 F HA 0.107 4.633 4.527 -0.002 0.000 0.290 7 F C 1.020 176.815 175.800 -0.008 0.000 1.114 7 F CA -0.423 57.578 58.000 0.001 0.000 1.333 7 F CB 0.230 39.230 39.000 0.001 0.000 1.091 7 F HN 0.494 nan 8.300 nan 0.000 0.606 8 N N -0.257 118.547 118.700 0.174 0.000 2.402 8 N HA 0.387 5.124 4.740 -0.005 0.000 0.294 8 N C -0.299 175.245 175.510 0.057 0.000 1.203 8 N CA -0.801 52.302 53.050 0.088 0.000 0.838 8 N CB 1.152 39.678 38.487 0.065 0.000 1.306 8 N HN -0.060 nan 8.380 nan 0.000 0.510 9 R N 0.427 120.947 120.500 0.034 0.000 2.633 9 R HA 0.202 4.539 4.340 -0.005 0.000 0.348 9 R C 0.648 176.969 176.300 0.035 0.000 1.100 9 R CA -0.359 55.757 56.100 0.026 0.000 1.068 9 R CB -0.178 30.126 30.300 0.007 0.000 1.351 9 R HN 0.490 nan 8.270 nan 0.000 0.575 10 L N 1.847 123.104 121.223 0.057 0.000 2.012 10 L HA -0.191 4.146 4.340 -0.005 0.000 0.210 10 L C 2.217 179.139 176.870 0.085 0.000 1.073 10 L CA 1.977 56.866 54.840 0.080 0.000 0.748 10 L CB -0.301 41.835 42.059 0.129 0.000 0.891 10 L HN 0.078 nan 8.230 nan 0.000 0.431 11 K N -1.140 119.311 120.400 0.084 0.000 2.063 11 K HA -0.160 4.157 4.320 -0.005 0.000 0.208 11 K C 2.058 178.683 176.600 0.042 0.000 1.048 11 K CA 1.708 58.036 56.287 0.069 0.000 0.928 11 K CB -0.143 32.395 32.500 0.063 0.000 0.713 11 K HN 0.406 nan 8.250 nan 0.000 0.442 12 S N 0.306 116.025 115.700 0.031 0.000 2.368 12 S HA -0.108 4.359 4.470 -0.005 0.000 0.225 12 S C 1.914 176.517 174.600 0.006 0.000 1.030 12 S CA 1.350 59.558 58.200 0.014 0.000 0.999 12 S CB -0.101 63.104 63.200 0.008 0.000 0.844 12 S HN 0.148 nan 8.310 nan 0.000 0.459 13 V N 2.033 121.954 119.914 0.012 0.000 2.453 13 V HA -0.096 4.021 4.120 -0.005 0.000 0.247 13 V C 2.144 178.234 176.094 -0.007 0.000 1.048 13 V CA 1.242 63.543 62.300 0.001 0.000 1.049 13 V CB -0.757 31.069 31.823 0.004 0.000 0.672 13 V HN 0.392 nan 8.190 nan 0.000 0.457 14 L N 0.348 121.582 121.223 0.018 0.000 2.012 14 L HA -0.219 4.118 4.340 -0.005 0.000 0.210 14 L C 2.746 179.594 176.870 -0.037 0.000 1.073 14 L CA 1.824 56.666 54.840 0.003 0.000 0.748 14 L CB -0.798 41.299 42.059 0.063 0.000 0.891 14 L HN 0.369 nan 8.230 nan 0.000 0.431 15 A N -0.236 122.574 122.820 -0.016 0.000 1.902 15 A HA -0.218 4.099 4.320 -0.005 0.000 0.217 15 A C 2.148 179.707 177.584 -0.042 0.000 1.181 15 A CA 1.666 53.688 52.037 -0.026 0.000 0.623 15 A CB -0.456 18.538 19.000 -0.010 0.000 0.818 15 A HN 0.470 nan 8.150 nan 0.000 0.443 16 E N -0.193 119.984 120.200 -0.038 0.000 2.085 16 E HA -0.171 4.176 4.350 -0.005 0.000 0.194 16 E C 1.289 177.850 176.600 -0.065 0.000 0.994 16 E CA 1.188 57.562 56.400 -0.043 0.000 0.801 16 E CB -0.072 29.607 29.700 -0.034 0.000 0.743 16 E HN 0.304 nan 8.360 nan 0.000 0.453 17 K N -0.343 120.003 120.400 -0.091 0.000 2.444 17 K HA 0.066 4.383 4.320 -0.005 0.000 0.193 17 K C 0.832 177.320 176.600 -0.186 0.000 1.024 17 K CA 0.636 56.840 56.287 -0.139 0.000 1.077 17 K CB 0.606 33.001 32.500 -0.176 0.000 0.833 17 K HN 0.277 nan 8.250 nan 0.000 0.517 18 G N 2.561 111.274 108.800 -0.145 0.000 2.249 18 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.273 18 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.273 18 G C -0.197 174.575 174.900 -0.213 0.000 1.036 18 G CA 0.425 45.438 45.100 -0.145 0.000 0.824 18 G HN 0.119 nan 8.290 nan 0.000 0.504 19 K N 0.249 120.495 120.400 -0.256 0.000 2.208 19 K HA 0.724 5.041 4.320 -0.005 0.000 0.247 19 K C 0.694 177.251 176.600 -0.071 0.000 0.953 19 K CA -0.001 56.084 56.287 -0.337 0.000 0.837 19 K CB 1.678 33.729 32.500 -0.749 0.000 1.131 19 K HN 0.425 nan 8.250 nan 0.000 0.431 20 T N -2.542 112.048 114.554 0.061 0.000 2.936 20 T HA 0.283 4.630 4.350 -0.005 0.000 0.282 20 T C 1.103 175.937 174.700 0.224 0.000 1.003 20 T CA -0.685 61.491 62.100 0.126 0.000 1.005 20 T CB 0.993 69.929 68.868 0.113 0.000 1.097 20 T HN 0.460 nan 8.240 nan 0.000 0.532 21 N N -0.380 118.412 118.700 0.153 0.000 2.104 21 N HA -0.133 4.604 4.740 -0.005 0.000 0.190 21 N C 1.741 177.328 175.510 0.129 0.000 1.024 21 N CA 0.943 54.077 53.050 0.139 0.000 0.853 21 N CB -0.308 38.222 38.487 0.072 0.000 1.008 21 N HN 0.435 nan 8.380 nan 0.000 0.424 22 L N 0.639 121.931 121.223 0.115 0.000 2.042 22 L HA -0.133 4.204 4.340 -0.005 0.000 0.210 22 L C 2.053 178.993 176.870 0.116 0.000 1.076 22 L CA 1.591 56.483 54.840 0.086 0.000 0.749 22 L CB -0.924 41.181 42.059 0.077 0.000 0.893 22 L HN 0.327 nan 8.230 nan 0.000 0.432 23 W N -0.304 121.005 121.300 0.016 0.000 2.335 23 W HA -0.287 4.370 4.660 -0.005 0.000 0.311 23 W C 2.267 178.805 176.519 0.032 0.000 1.213 23 W CA 2.059 59.417 57.345 0.021 0.000 1.274 23 W CB -0.389 29.084 29.460 0.022 0.000 1.148 23 W HN 0.258 nan 8.180 nan 0.000 0.498 24 L N 0.678 121.968 121.223 0.112 0.000 2.056 24 L HA -0.130 4.207 4.340 -0.005 0.000 0.207 24 L C 2.447 179.217 176.870 -0.167 0.000 1.078 24 L CA 2.667 57.421 54.840 -0.144 0.000 0.749 24 L CB -1.323 40.864 42.059 0.213 0.000 0.901 24 L HN -0.046 nan 8.230 nan 0.000 0.433 25 T N -0.040 114.468 114.554 -0.076 0.000 2.684 25 T HA -0.229 4.118 4.350 -0.005 0.000 0.267 25 T C 1.613 176.240 174.700 -0.122 0.000 1.036 25 T CA 1.772 63.820 62.100 -0.087 0.000 1.148 25 T CB -0.223 68.605 68.868 -0.067 0.000 0.863 25 T HN 0.694 nan 8.240 nan 0.000 0.436 26 E N 0.592 120.699 120.200 -0.154 0.000 2.046 26 E HA -0.111 4.236 4.350 -0.005 0.000 0.190 26 E C 2.101 178.566 176.600 -0.224 0.000 0.982 26 E CA 1.448 57.755 56.400 -0.156 0.000 0.800 26 E CB -0.730 28.899 29.700 -0.118 0.000 0.756 26 E HN 0.287 nan 8.360 nan 0.000 0.449 27 T N 1.641 115.947 114.554 -0.413 0.000 2.720 27 T HA -0.064 4.283 4.350 -0.005 0.000 0.268 27 T C 1.750 176.297 174.700 -0.256 0.000 1.037 27 T CA 1.250 63.079 62.100 -0.452 0.000 1.144 27 T CB -0.103 68.205 68.868 -0.934 0.000 0.864 27 T HN 0.149 nan 8.240 nan 0.000 0.444 28 L N 0.541 121.643 121.223 -0.201 0.000 2.607 28 L HA 0.199 4.536 4.340 -0.005 0.000 0.228 28 L C 0.510 177.356 176.870 -0.040 0.000 1.123 28 L CA 0.021 54.815 54.840 -0.077 0.000 0.890 28 L CB -0.236 41.826 42.059 0.005 0.000 1.103 28 L HN 0.219 nan 8.230 nan 0.000 0.468 29 D N 1.561 121.921 120.400 -0.066 0.000 2.697 29 D HA -0.164 4.473 4.640 -0.005 0.000 0.238 29 D C -0.138 176.144 176.300 -0.029 0.000 1.152 29 D CA 0.776 54.749 54.000 -0.046 0.000 0.666 29 D CB -0.128 40.653 40.800 -0.032 0.000 1.037 29 D HN 0.117 nan 8.370 nan 0.000 0.423 30 K N 0.531 120.904 120.400 -0.043 0.000 2.306 30 K HA 0.506 4.823 4.320 -0.005 0.000 0.236 30 K C 0.210 176.748 176.600 -0.104 0.000 1.013 30 K CA -0.959 55.289 56.287 -0.064 0.000 0.857 30 K CB 0.628 33.078 32.500 -0.083 0.000 1.214 30 K HN 0.090 nan 8.250 nan 0.000 0.449 31 N N 1.030 119.650 118.700 -0.133 0.000 2.530 31 N HA 0.071 4.808 4.740 -0.005 0.000 0.277 31 N C 0.988 176.394 175.510 -0.174 0.000 1.168 31 N CA -0.331 52.641 53.050 -0.130 0.000 0.979 31 N CB 0.947 39.363 38.487 -0.117 0.000 1.141 31 N HN 0.284 nan 8.380 nan 0.000 0.459 32 K N 0.385 120.711 120.400 -0.125 0.000 2.044 32 K HA -0.210 4.107 4.320 -0.005 0.000 0.210 32 K C 1.811 178.318 176.600 -0.156 0.000 1.049 32 K CA 1.586 57.801 56.287 -0.120 0.000 0.927 32 K CB -0.392 32.066 32.500 -0.071 0.000 0.713 32 K HN 0.606 nan 8.250 nan 0.000 0.443 33 T N 0.326 114.793 114.554 -0.144 0.000 2.867 33 T HA -0.099 4.248 4.350 -0.005 0.000 0.268 33 T C 1.711 176.268 174.700 -0.238 0.000 1.057 33 T CA 1.970 63.983 62.100 -0.145 0.000 1.136 33 T CB -0.099 68.707 68.868 -0.103 0.000 0.874 33 T HN 0.262 nan 8.240 nan 0.000 0.466 34 T N 1.342 115.695 114.554 -0.334 0.000 2.674 34 T HA -0.058 4.289 4.350 -0.005 0.000 0.265 34 T C 1.999 176.081 174.700 -1.030 0.000 1.039 34 T CA 1.459 63.207 62.100 -0.587 0.000 1.150 34 T CB -0.610 67.918 68.868 -0.567 0.000 0.864 34 T HN 0.242 nan 8.240 nan 0.000 0.427 35 V N 1.348 120.749 119.914 -0.855 0.000 2.343 35 V HA -0.170 3.947 4.120 -0.005 0.000 0.247 35 V C 2.746 178.686 176.094 -0.257 0.000 1.051 35 V CA 1.906 63.810 62.300 -0.659 0.000 1.036 35 V CB -0.825 30.831 31.823 -0.278 0.000 0.654 35 V HN 0.503 nan 8.190 nan 0.000 0.451 36 S N -0.454 115.128 115.700 -0.197 0.000 2.359 36 S HA -0.260 4.207 4.470 -0.005 0.000 0.224 36 S C 2.064 176.640 174.600 -0.040 0.000 1.035 36 S CA 1.908 60.063 58.200 -0.076 0.000 1.018 36 S CB -0.208 62.952 63.200 -0.066 0.000 0.876 36 S HN 0.634 nan 8.310 nan 0.000 0.448 37 K N -0.330 120.007 120.400 -0.105 0.000 2.148 37 K HA -0.076 4.241 4.320 -0.005 0.000 0.204 37 K C 1.943 178.622 176.600 0.133 0.000 1.050 37 K CA 1.291 57.568 56.287 -0.016 0.000 0.942 37 K CB -0.195 32.275 32.500 -0.049 0.000 0.724 37 K HN 0.477 nan 8.250 nan 0.000 0.446 38 W N 0.515 121.834 121.300 0.032 0.000 2.355 38 W HA -0.164 4.493 4.660 -0.005 0.000 0.309 38 W C 2.264 178.810 176.519 0.046 0.000 1.206 38 W CA -0.058 57.311 57.345 0.039 0.000 1.284 38 W CB -1.484 27.998 29.460 0.037 0.000 1.145 38 W HN 0.089 nan 8.180 nan 0.000 0.502 39 C N 0.170 119.633 119.300 0.271 0.000 2.425 39 C HA -0.162 4.295 4.460 -0.005 0.000 0.277 39 C C 2.575 177.640 174.990 0.125 0.000 1.280 39 C CA 2.066 61.188 59.018 0.174 0.000 1.744 39 C CB -1.640 26.176 27.740 0.126 0.000 1.989 39 C HN 0.452 nan 8.230 nan 0.000 0.491 40 T N -2.605 112.014 114.554 0.109 0.000 3.129 40 T HA 0.055 4.402 4.350 -0.005 0.000 0.251 40 T C 0.680 175.441 174.700 0.102 0.000 1.117 40 T CA 0.374 62.525 62.100 0.084 0.000 1.034 40 T CB -0.495 68.408 68.868 0.059 0.000 0.968 40 T HN 0.571 nan 8.240 nan 0.000 0.526 41 N N 1.275 120.061 118.700 0.143 0.000 2.741 41 N HA -0.156 4.581 4.740 -0.005 0.000 0.250 41 N C -0.307 175.302 175.510 0.165 0.000 1.115 41 N CA 0.991 54.143 53.050 0.170 0.000 0.724 41 N CB -1.090 37.487 38.487 0.150 0.000 1.090 41 N HN 0.557 nan 8.380 nan 0.000 0.558 42 D N -0.060 120.423 120.400 0.139 0.000 2.213 42 D HA 0.093 4.730 4.640 -0.005 0.000 0.205 42 D C 0.770 177.143 176.300 0.122 0.000 0.961 42 D CA 0.946 55.013 54.000 0.112 0.000 0.853 42 D CB 0.680 41.525 40.800 0.075 0.000 0.967 42 D HN 0.071 nan 8.370 nan 0.000 0.496 43 V N 1.560 121.574 119.914 0.166 0.000 2.841 43 V HA 0.199 4.316 4.120 -0.005 0.000 0.310 43 V C -0.594 175.661 176.094 0.268 0.000 1.090 43 V CA -0.934 61.477 62.300 0.185 0.000 0.930 43 V CB 2.698 34.633 31.823 0.186 0.000 1.014 43 V HN -0.139 nan 8.190 nan 0.000 0.425 44 Q N 4.012 123.891 119.800 0.133 0.000 2.230 44 Q HA 0.488 4.825 4.340 -0.005 0.000 0.253 44 Q C -2.457 173.504 176.000 -0.065 0.000 0.919 44 Q CA -2.003 53.812 55.803 0.020 0.000 0.908 44 Q CB 1.647 30.320 28.738 -0.108 0.000 1.245 44 Q HN 0.456 nan 8.270 nan 0.000 0.437 45 P HA 0.025 nan 4.420 nan 0.000 0.272 45 P C -0.229 176.916 177.300 -0.259 0.000 1.230 45 P CA -0.227 62.523 63.100 -0.584 0.000 0.788 45 P CB 0.478 31.481 31.700 -1.161 0.000 0.949 46 S N 0.999 116.603 115.700 -0.160 0.000 2.580 46 S HA -0.006 4.461 4.470 -0.005 0.000 0.266 46 S C 1.213 175.764 174.600 -0.082 0.000 1.354 46 S CA -0.512 57.635 58.200 -0.088 0.000 1.008 46 S CB -0.066 63.111 63.200 -0.039 0.000 0.898 46 S HN 0.387 nan 8.310 nan 0.000 0.555 47 L N 1.066 122.276 121.223 -0.021 0.000 2.046 47 L HA 0.013 4.350 4.340 -0.005 0.000 0.208 47 L C 2.302 179.265 176.870 0.155 0.000 1.077 47 L CA 1.924 56.806 54.840 0.070 0.000 0.747 47 L CB -1.355 40.758 42.059 0.090 0.000 0.896 47 L HN 0.854 nan 8.230 nan 0.000 0.432 48 E N -0.963 119.265 120.200 0.047 0.000 2.085 48 E HA -0.187 4.160 4.350 -0.005 0.000 0.194 48 E C 2.048 178.688 176.600 0.067 0.000 0.994 48 E CA 1.978 58.396 56.400 0.031 0.000 0.801 48 E CB -0.525 29.158 29.700 -0.028 0.000 0.743 48 E HN 0.459 nan 8.360 nan 0.000 0.453 49 T N 0.837 115.385 114.554 -0.010 0.000 2.821 49 T HA -0.100 4.247 4.350 -0.005 0.000 0.267 49 T C 1.724 176.351 174.700 -0.122 0.000 1.046 49 T CA 0.618 62.673 62.100 -0.075 0.000 1.139 49 T CB -0.235 68.542 68.868 -0.151 0.000 0.871 49 T HN 0.008 nan 8.240 nan 0.000 0.454 50 L N 0.410 121.557 121.223 -0.126 0.000 2.042 50 L HA -0.022 4.315 4.340 -0.005 0.000 0.210 50 L C 1.930 178.755 176.870 -0.076 0.000 1.076 50 L CA 1.703 56.456 54.840 -0.144 0.000 0.749 50 L CB -0.671 41.307 42.059 -0.135 0.000 0.893 50 L HN 0.234 nan 8.230 nan 0.000 0.432 51 F N -0.311 119.593 119.950 -0.077 0.000 2.171 51 F HA -0.241 4.284 4.527 -0.004 0.000 0.300 51 F C 2.289 178.072 175.800 -0.029 0.000 1.090 51 F CA 1.446 59.421 58.000 -0.042 0.000 1.293 51 F CB -0.410 38.570 39.000 -0.034 0.000 1.013 51 F HN 0.184 nan 8.300 nan 0.000 0.486 52 D N 0.358 120.841 120.400 0.138 0.000 2.117 52 D HA -0.150 4.487 4.640 -0.005 0.000 0.197 52 D C 2.382 178.712 176.300 0.050 0.000 0.987 52 D CA 1.294 55.340 54.000 0.076 0.000 0.829 52 D CB -0.437 40.393 40.800 0.050 0.000 0.961 52 D HN 0.265 nan 8.370 nan 0.000 0.460 53 I N 1.333 121.914 120.570 0.018 0.000 2.179 53 I HA -0.247 3.920 4.170 -0.005 0.000 0.242 53 I C 2.537 178.689 176.117 0.059 0.000 1.088 53 I CA 1.060 62.383 61.300 0.039 0.000 1.357 53 I CB -0.234 37.758 38.000 -0.014 0.000 1.051 53 I HN -0.085 nan 8.210 nan 0.000 0.409 54 A N 0.226 123.042 122.820 -0.006 0.000 1.908 54 A HA -0.283 4.034 4.320 -0.005 0.000 0.218 54 A C 2.331 179.935 177.584 0.033 0.000 1.181 54 A CA 2.066 54.089 52.037 -0.023 0.000 0.627 54 A CB -0.679 18.231 19.000 -0.149 0.000 0.818 54 A HN 0.523 nan 8.150 nan 0.000 0.445 55 E N -0.192 120.042 120.200 0.057 0.000 2.077 55 E HA -0.109 4.238 4.350 -0.005 0.000 0.193 55 E C 2.139 178.804 176.600 0.109 0.000 0.989 55 E CA 0.996 57.443 56.400 0.078 0.000 0.800 55 E CB -0.263 29.488 29.700 0.085 0.000 0.746 55 E HN 0.531 nan 8.360 nan 0.000 0.452 56 A N 0.929 123.828 122.820 0.132 0.000 1.902 56 A HA -0.130 4.187 4.320 -0.005 0.000 0.217 56 A C 2.126 179.953 177.584 0.405 0.000 1.181 56 A CA 1.078 53.243 52.037 0.212 0.000 0.623 56 A CB -0.514 18.545 19.000 0.099 0.000 0.818 56 A HN 0.333 nan 8.150 nan 0.000 0.443 57 L N -1.335 120.082 121.223 0.323 0.000 2.554 57 L HA 0.014 4.351 4.340 -0.005 0.000 0.226 57 L C 0.664 177.584 176.870 0.082 0.000 1.137 57 L CA 0.319 55.283 54.840 0.206 0.000 0.863 57 L CB -0.387 41.758 42.059 0.143 0.000 0.985 57 L HN 0.528 nan 8.230 nan 0.000 0.451 58 N N 0.203 118.954 118.700 0.086 0.000 2.714 58 N HA -0.197 4.540 4.740 -0.005 0.000 0.253 58 N C -0.837 174.681 175.510 0.014 0.000 1.024 58 N CA 0.536 53.613 53.050 0.044 0.000 0.726 58 N CB -0.713 37.798 38.487 0.040 0.000 0.908 58 N HN 0.117 nan 8.380 nan 0.000 0.542 59 V N 0.313 120.229 119.914 0.004 0.000 2.962 59 V HA 0.430 4.547 4.120 -0.005 0.000 0.313 59 V C -0.461 175.607 176.094 -0.043 0.000 1.099 59 V CA -0.959 61.329 62.300 -0.019 0.000 0.971 59 V CB 1.914 33.724 31.823 -0.022 0.000 1.028 59 V HN 0.349 nan 8.190 nan 0.000 0.430 60 D N 3.508 123.878 120.400 -0.051 0.000 2.450 60 D HA -0.013 4.624 4.640 -0.005 0.000 0.247 60 D C 0.997 177.217 176.300 -0.133 0.000 1.162 60 D CA 0.999 54.952 54.000 -0.078 0.000 0.879 60 D CB 1.631 42.397 40.800 -0.057 0.000 1.163 60 D HN 0.385 nan 8.370 nan 0.000 0.472 61 V N 5.812 125.584 119.914 -0.236 0.000 2.380 61 V HA -0.292 3.825 4.120 -0.005 0.000 0.251 61 V C 2.256 178.199 176.094 -0.252 0.000 1.063 61 V CA 2.066 64.148 62.300 -0.364 0.000 1.055 61 V CB -0.256 31.062 31.823 -0.842 0.000 0.657 61 V HN 0.616 nan 8.190 nan 0.000 0.455 62 R N -0.265 120.124 120.500 -0.185 0.000 2.139 62 R HA -0.194 4.143 4.340 -0.005 0.000 0.243 62 R C 2.113 178.365 176.300 -0.079 0.000 1.145 62 R CA 1.927 57.960 56.100 -0.111 0.000 0.976 62 R CB -0.321 29.938 30.300 -0.069 0.000 0.866 62 R HN 0.660 nan 8.270 nan 0.000 0.449 63 E N 0.464 120.618 120.200 -0.077 0.000 2.338 63 E HA -0.117 4.230 4.350 -0.005 0.000 0.197 63 E C 1.568 178.140 176.600 -0.046 0.000 1.007 63 E CA 0.572 56.942 56.400 -0.051 0.000 0.849 63 E CB 0.050 29.725 29.700 -0.043 0.000 0.774 63 E HN 0.368 nan 8.360 nan 0.000 0.506 64 L N 1.108 122.291 121.223 -0.067 0.000 2.478 64 L HA 0.109 4.446 4.340 -0.005 0.000 0.223 64 L C 1.181 178.030 176.870 -0.034 0.000 1.140 64 L CA 0.120 54.927 54.840 -0.055 0.000 0.842 64 L CB -0.239 41.768 42.059 -0.086 0.000 0.953 64 L HN 0.165 nan 8.230 nan 0.000 0.452 65 I N -3.617 116.934 120.570 -0.032 0.000 2.562 65 I HA 0.400 4.567 4.170 -0.005 0.000 0.301 65 I C -0.010 176.110 176.117 0.005 0.000 1.003 65 I CA -0.969 60.331 61.300 0.001 0.000 1.127 65 I CB 1.719 39.723 38.000 0.007 0.000 1.304 65 I HN -0.409 nan 8.210 nan 0.000 0.446 66 V N 4.266 124.192 119.914 0.020 0.000 2.599 66 V HA 0.002 4.119 4.120 -0.005 0.000 0.300 66 V C 0.918 177.012 176.094 -0.000 0.000 1.034 66 V CA 0.236 62.535 62.300 -0.001 0.000 1.115 66 V CB 0.903 32.712 31.823 -0.024 0.000 0.934 66 V HN 0.882 nan 8.190 nan 0.000 0.485 67 S N 3.443 119.138 115.700 -0.009 0.000 2.564 67 S HA 0.188 4.655 4.470 -0.005 0.000 0.278 67 S C 1.085 175.679 174.600 -0.009 0.000 1.333 67 S CA 0.047 58.243 58.200 -0.007 0.000 1.048 67 S CB 0.893 64.088 63.200 -0.010 0.000 0.900 67 S HN 1.036 nan 8.310 nan 0.000 0.505 68 T N 1.589 116.142 114.554 -0.002 0.000 3.085 68 T HA 0.419 4.766 4.350 -0.005 0.000 0.264 68 T C 0.250 174.948 174.700 -0.004 0.000 1.019 68 T CA -0.294 61.803 62.100 -0.004 0.000 0.910 68 T CB -0.064 68.808 68.868 0.006 0.000 1.059 68 T HN 0.540 nan 8.240 nan 0.000 0.542 69 K N 0.000 120.398 120.400 -0.004 0.000 2.780 69 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 69 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 69 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 69 K HN 0.000 nan 8.250 nan 0.000 0.543