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 1cm9_1_B DATA FIRST_RESID 8 DATA SEQUENCE WHRPDKccLG YQKRPLPQVL LSSWYPTSQL cSKPGVIFLT KRGRQVcADK DATA SEQUENCE SKDWVKKLXQ QLPVTAR 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 8 W HA 0.000 nan 4.660 nan 0.000 0.303 8 W C 0.000 176.365 176.519 -0.256 0.000 1.175 8 W CA 0.000 57.259 57.345 -0.144 0.000 1.226 8 W CB 0.000 29.426 29.460 -0.056 0.000 1.126 9 H N 3.390 122.459 119.070 -0.001 0.000 2.685 9 H HA 0.410 4.967 4.556 0.002 0.000 0.286 9 H C 0.289 175.616 175.328 -0.001 0.000 1.102 9 H CA -0.411 55.637 56.048 -0.001 0.000 1.254 9 H CB 1.139 30.901 29.762 -0.000 0.000 1.397 9 H HN 0.511 nan 8.280 nan 0.000 0.473 10 R N 2.978 123.519 120.500 0.068 0.000 2.582 10 R HA 0.203 4.544 4.340 0.002 0.000 0.271 10 R C -1.678 174.654 176.300 0.052 0.000 1.078 10 R CA -1.384 54.742 56.100 0.044 0.000 1.127 10 R CB 0.394 30.703 30.300 0.015 0.000 1.038 10 R HN 0.495 nan 8.270 nan 0.000 0.500 11 P HA 0.141 nan 4.420 nan 0.000 0.276 11 P C -1.093 176.222 177.300 0.025 0.000 1.244 11 P CA -0.235 62.883 63.100 0.029 0.000 0.801 11 P CB 0.805 32.516 31.700 0.019 0.000 1.006 12 D N 0.215 120.630 120.400 0.025 0.000 2.340 12 D HA 0.252 4.894 4.640 0.002 0.000 0.240 12 D C -0.693 175.621 176.300 0.023 0.000 1.001 12 D CA -0.634 53.382 54.000 0.026 0.000 0.888 12 D CB 1.691 42.511 40.800 0.034 0.000 1.310 12 D HN 0.148 nan 8.370 nan 0.000 0.474 13 K N 1.214 121.630 120.400 0.026 0.000 2.312 13 K HA 0.387 4.708 4.320 0.002 0.000 0.287 13 K C -0.679 175.941 176.600 0.034 0.000 1.062 13 K CA -0.284 56.018 56.287 0.026 0.000 0.934 13 K CB 0.719 33.234 32.500 0.024 0.000 1.027 13 K HN 0.294 nan 8.250 nan 0.000 0.478 14 c N 2.477 121.090 118.600 0.022 0.000 2.707 14 c HA 0.369 4.940 4.570 0.002 0.000 0.313 14 c C 0.023 174.118 174.090 0.007 0.000 1.209 14 c CA -1.041 55.299 56.329 0.019 0.000 1.635 14 c CB 1.159 43.673 42.510 0.007 0.000 2.206 14 c HN 0.826 nan 8.230 nan 0.000 0.485 15 c N 2.802 121.406 118.600 0.005 0.000 2.303 15 c HA 0.328 4.899 4.570 0.002 0.000 0.341 15 c C 1.194 175.201 174.090 -0.138 0.000 1.244 15 c CA -0.165 56.145 56.329 -0.031 0.000 1.765 15 c CB -0.652 41.886 42.510 0.045 0.000 2.379 15 c HN 0.811 nan 8.230 nan 0.000 0.530 16 L N 2.983 124.121 121.223 -0.141 0.000 2.556 16 L HA 0.353 4.694 4.340 0.002 0.000 0.226 16 L C 1.347 178.069 176.870 -0.248 0.000 1.089 16 L CA 0.731 55.471 54.840 -0.167 0.000 0.864 16 L CB -0.699 41.308 42.059 -0.086 0.000 1.067 16 L HN 0.838 nan 8.230 nan 0.000 0.477 17 G N -2.410 106.244 108.800 -0.243 0.000 2.612 17 G HA2 0.518 4.479 3.960 0.002 0.000 0.298 17 G HA3 0.518 4.479 3.960 0.002 0.000 0.298 17 G C -1.848 172.951 174.900 -0.169 0.000 1.336 17 G CA -0.207 44.767 45.100 -0.211 0.000 0.953 17 G HN -0.218 nan 8.290 nan 0.000 0.482 18 Y N -0.548 119.800 120.300 0.079 0.000 2.567 18 Y HA 0.585 5.136 4.550 0.002 0.000 0.333 18 Y C 0.306 176.297 175.900 0.152 0.000 1.106 18 Y CA -1.238 56.929 58.100 0.112 0.000 1.157 18 Y CB 2.154 40.680 38.460 0.109 0.000 1.277 18 Y HN 0.449 nan 8.280 nan 0.000 0.490 19 Q N 1.575 121.627 119.800 0.420 0.000 2.314 19 Q HA 0.365 4.706 4.340 0.002 0.000 0.257 19 Q C 0.622 176.858 176.000 0.394 0.000 0.975 19 Q CA 0.097 56.115 55.803 0.360 0.000 0.933 19 Q CB 1.311 30.310 28.738 0.435 0.000 1.195 19 Q HN 0.806 nan 8.270 nan 0.000 0.426 20 K N 2.951 123.490 120.400 0.231 0.000 1.991 20 K HA 0.123 4.444 4.320 0.002 0.000 0.207 20 K C 1.197 177.803 176.600 0.010 0.000 1.045 20 K CA 1.670 58.057 56.287 0.166 0.000 0.937 20 K CB -1.302 31.256 32.500 0.096 0.000 0.720 20 K HN 0.767 nan 8.250 nan 0.000 0.438 21 R N 2.013 122.448 120.500 -0.109 0.000 2.389 21 R HA 0.417 4.758 4.340 0.002 0.000 0.295 21 R C -2.464 173.426 176.300 -0.683 0.000 1.075 21 R CA -1.611 54.301 56.100 -0.313 0.000 1.005 21 R CB -0.763 29.420 30.300 -0.196 0.000 0.987 21 R HN 0.432 nan 8.270 nan 0.000 0.452 22 P HA 0.082 nan 4.420 nan 0.000 0.265 22 P C -0.658 176.176 177.300 -0.778 0.000 1.187 22 P CA -0.036 62.019 63.100 -1.742 0.000 0.766 22 P CB 0.480 31.489 31.700 -1.152 0.000 0.820 23 L N 5.255 126.184 121.223 -0.489 0.000 2.289 23 L HA 0.412 4.753 4.340 0.002 0.000 0.285 23 L C -1.808 174.992 176.870 -0.117 0.000 1.049 23 L CA -2.189 52.553 54.840 -0.164 0.000 0.804 23 L CB 0.988 43.024 42.059 -0.037 0.000 1.195 23 L HN 0.248 nan 8.230 nan 0.000 0.428 24 P HA -0.026 nan 4.420 nan 0.000 0.271 24 P C 0.052 177.320 177.300 -0.052 0.000 1.233 24 P CA -0.188 62.871 63.100 -0.068 0.000 0.764 24 P CB 1.106 32.772 31.700 -0.057 0.000 0.825 25 Q N 3.197 122.972 119.800 -0.042 0.000 2.268 25 Q HA -0.162 4.180 4.340 0.002 0.000 0.210 25 Q C 1.435 177.430 176.000 -0.008 0.000 0.988 25 Q CA 1.537 57.323 55.803 -0.029 0.000 0.883 25 Q CB -0.183 28.549 28.738 -0.010 0.000 0.911 25 Q HN 0.281 nan 8.270 nan 0.000 0.430 26 V N 0.280 120.189 119.914 -0.008 0.000 2.720 26 V HA -0.175 3.946 4.120 0.002 0.000 0.256 26 V C 1.578 177.676 176.094 0.007 0.000 1.082 26 V CA 1.103 63.405 62.300 0.002 0.000 1.101 26 V CB -0.096 31.726 31.823 -0.002 0.000 0.693 26 V HN 0.362 nan 8.190 nan 0.000 0.479 27 L N -0.413 120.810 121.223 0.000 0.000 2.592 27 L HA 0.335 4.676 4.340 0.002 0.000 0.227 27 L C 0.529 177.416 176.870 0.028 0.000 1.127 27 L CA 0.866 55.713 54.840 0.011 0.000 0.884 27 L CB -0.196 41.864 42.059 0.002 0.000 1.065 27 L HN 0.189 nan 8.230 nan 0.000 0.457 28 L N -2.045 119.195 121.223 0.029 0.000 2.331 28 L HA 0.376 4.717 4.340 0.002 0.000 0.275 28 L C 1.205 178.133 176.870 0.098 0.000 1.022 28 L CA -0.084 54.797 54.840 0.068 0.000 0.812 28 L CB 1.766 43.843 42.059 0.030 0.000 1.257 28 L HN -0.135 nan 8.230 nan 0.000 0.435 29 S N 0.304 116.084 115.700 0.135 0.000 2.545 29 S HA 0.207 4.678 4.470 0.002 0.000 0.232 29 S C 0.461 175.163 174.600 0.169 0.000 1.070 29 S CA 0.560 58.835 58.200 0.124 0.000 0.923 29 S CB 0.331 63.588 63.200 0.095 0.000 0.806 29 S HN 0.864 nan 8.310 nan 0.000 0.506 30 S N -0.307 115.540 115.700 0.245 0.000 2.669 30 S HA 0.596 5.067 4.470 0.002 0.000 0.266 30 S C -1.759 173.118 174.600 0.462 0.000 1.149 30 S CA -0.669 57.710 58.200 0.298 0.000 0.842 30 S CB 0.369 63.646 63.200 0.129 0.000 1.160 30 S HN 0.846 nan 8.310 nan 0.000 0.487 31 W N -0.612 120.798 121.300 0.183 0.000 3.075 31 W HA 0.815 5.476 4.660 0.001 0.000 0.334 31 W C -2.575 173.992 176.519 0.079 0.000 1.243 31 W CA -1.212 56.169 57.345 0.059 0.000 1.170 31 W CB 0.692 30.088 29.460 -0.106 0.000 1.452 31 W HN 0.872 nan 8.180 nan 0.000 0.572 32 Y N 2.581 122.801 120.300 -0.133 0.000 2.513 32 Y HA 0.429 4.981 4.550 0.003 0.000 0.340 32 Y C -2.343 173.520 175.900 -0.062 0.000 1.055 32 Y CA -1.817 56.101 58.100 -0.302 0.000 1.020 32 Y CB 2.948 41.293 38.460 -0.192 0.000 1.301 32 Y HN 0.080 nan 8.280 nan 0.000 0.453 33 P HA 0.224 nan 4.420 nan 0.000 0.279 33 P C -0.857 176.443 177.300 -0.001 0.000 1.252 33 P CA -0.212 62.852 63.100 -0.060 0.000 0.811 33 P CB 1.569 33.201 31.700 -0.113 0.000 1.035 34 T N -2.196 112.383 114.554 0.043 0.000 2.944 34 T HA 0.324 4.675 4.350 0.002 0.000 0.284 34 T C 0.408 175.127 174.700 0.032 0.000 1.010 34 T CA -0.757 61.380 62.100 0.062 0.000 1.025 34 T CB 0.486 69.392 68.868 0.064 0.000 1.079 34 T HN 0.361 nan 8.240 nan 0.000 0.516 35 S N 0.200 115.922 115.700 0.037 0.000 2.549 35 S HA 0.018 4.489 4.470 0.002 0.000 0.286 35 S C 1.215 175.826 174.600 0.018 0.000 1.314 35 S CA -0.315 57.899 58.200 0.024 0.000 1.062 35 S CB 0.261 63.478 63.200 0.029 0.000 0.865 35 S HN 0.727 nan 8.310 nan 0.000 0.498 36 Q N 3.350 123.156 119.800 0.011 0.000 2.364 36 Q HA 0.043 4.384 4.340 0.002 0.000 0.209 36 Q C 1.413 177.420 176.000 0.012 0.000 0.977 36 Q CA 1.203 57.012 55.803 0.010 0.000 0.885 36 Q CB -0.253 28.488 28.738 0.005 0.000 0.941 36 Q HN 0.747 nan 8.270 nan 0.000 0.464 37 L N -0.774 120.457 121.223 0.013 0.000 2.599 37 L HA 0.049 4.390 4.340 0.002 0.000 0.230 37 L C 0.303 177.180 176.870 0.012 0.000 1.141 37 L CA -0.533 54.314 54.840 0.011 0.000 0.877 37 L CB -0.132 41.934 42.059 0.012 0.000 1.009 37 L HN 0.176 nan 8.230 nan 0.000 0.447 38 c N -0.352 118.258 118.600 0.016 0.000 2.657 38 c HA 0.082 4.653 4.570 0.002 0.000 0.404 38 c C 2.332 176.430 174.090 0.012 0.000 1.291 38 c CA -0.283 56.054 56.329 0.014 0.000 2.218 38 c CB 1.351 43.873 42.510 0.021 0.000 2.687 38 c HN 0.413 nan 8.230 nan 0.000 0.634 39 S N 1.004 116.706 115.700 0.004 0.000 2.368 39 S HA -0.138 4.333 4.470 0.002 0.000 0.226 39 S C 0.586 175.194 174.600 0.014 0.000 1.044 39 S CA 1.500 59.701 58.200 0.002 0.000 1.062 39 S CB -0.122 63.071 63.200 -0.012 0.000 0.931 39 S HN 0.719 nan 8.310 nan 0.000 0.440 40 K N 1.803 122.212 120.400 0.015 0.000 2.221 40 K HA 0.378 4.699 4.320 0.002 0.000 0.258 40 K C -2.848 173.815 176.600 0.105 0.000 0.944 40 K CA -2.228 54.096 56.287 0.062 0.000 0.823 40 K CB 1.258 33.772 32.500 0.024 0.000 1.113 40 K HN 0.123 nan 8.250 nan 0.000 0.431 41 P HA 0.158 nan 4.420 nan 0.000 0.271 41 P C -0.366 177.023 177.300 0.149 0.000 1.216 41 P CA -0.094 63.060 63.100 0.091 0.000 0.776 41 P CB 1.213 32.940 31.700 0.044 0.000 0.881 42 G N 0.294 109.151 108.800 0.096 0.000 2.550 42 G HA2 0.559 4.520 3.960 0.002 0.000 0.293 42 G HA3 0.559 4.520 3.960 0.002 0.000 0.293 42 G C -1.333 173.582 174.900 0.024 0.000 1.402 42 G CA -0.454 44.712 45.100 0.111 0.000 0.784 42 G HN 0.579 nan 8.290 nan 0.000 0.482 43 V N -2.425 117.469 119.914 -0.034 0.000 3.114 43 V HA 0.869 4.990 4.120 0.002 0.000 0.308 43 V C -0.876 175.128 176.094 -0.150 0.000 1.168 43 V CA -1.218 61.021 62.300 -0.101 0.000 1.015 43 V CB 1.846 33.491 31.823 -0.297 0.000 1.050 43 V HN 0.806 nan 8.190 nan 0.000 0.433 44 I N 2.455 122.961 120.570 -0.107 0.000 2.418 44 I HA 0.525 4.696 4.170 0.002 0.000 0.287 44 I C -1.026 175.055 176.117 -0.060 0.000 1.008 44 I CA -0.191 61.089 61.300 -0.034 0.000 1.104 44 I CB 1.732 39.776 38.000 0.074 0.000 1.264 44 I HN 0.545 nan 8.210 nan 0.000 0.438 45 F N 6.102 126.171 119.950 0.198 0.000 2.404 45 F HA 0.429 4.956 4.527 0.001 0.000 0.339 45 F C -0.076 175.812 175.800 0.148 0.000 1.105 45 F CA -0.843 57.279 58.000 0.204 0.000 1.087 45 F CB 1.562 40.672 39.000 0.182 0.000 1.143 45 F HN 0.266 nan 8.300 nan 0.000 0.491 46 L N 4.277 125.701 121.223 0.334 0.000 2.265 46 L HA 0.408 4.749 4.340 0.002 0.000 0.289 46 L C 0.347 177.327 176.870 0.182 0.000 1.033 46 L CA -0.236 54.722 54.840 0.196 0.000 0.814 46 L CB 0.721 42.855 42.059 0.126 0.000 1.203 46 L HN 0.711 nan 8.230 nan 0.000 0.423 47 T N 1.161 115.800 114.554 0.141 0.000 2.813 47 T HA 0.214 4.565 4.350 0.002 0.000 0.297 47 T C 1.184 175.931 174.700 0.078 0.000 1.036 47 T CA -0.449 61.713 62.100 0.104 0.000 1.044 47 T CB 0.675 69.592 68.868 0.081 0.000 0.993 47 T HN 0.622 nan 8.240 nan 0.000 0.535 48 K N 0.867 121.303 120.400 0.061 0.000 2.063 48 K HA -0.092 4.229 4.320 0.002 0.000 0.208 48 K C 2.136 178.759 176.600 0.039 0.000 1.048 48 K CA 1.350 57.666 56.287 0.048 0.000 0.928 48 K CB -0.237 32.286 32.500 0.037 0.000 0.713 48 K HN 0.614 nan 8.250 nan 0.000 0.442 49 R N -0.047 120.476 120.500 0.037 0.000 2.346 49 R HA -0.015 4.326 4.340 0.002 0.000 0.199 49 R C 0.843 177.162 176.300 0.032 0.000 1.015 49 R CA 0.520 56.639 56.100 0.031 0.000 1.058 49 R CB -0.129 30.188 30.300 0.028 0.000 0.921 49 R HN 0.418 nan 8.270 nan 0.000 0.475 50 G N -0.136 108.688 108.800 0.039 0.000 2.147 50 G HA2 -0.349 3.612 3.960 0.002 0.000 0.244 50 G HA3 -0.349 3.612 3.960 0.002 0.000 0.244 50 G C 0.175 175.100 174.900 0.040 0.000 1.005 50 G CA 0.403 45.525 45.100 0.036 0.000 0.713 50 G HN 0.624 nan 8.290 nan 0.000 0.515 51 R N -0.409 120.123 120.500 0.054 0.000 2.573 51 R HA 0.850 5.191 4.340 0.002 0.000 0.272 51 R C 0.185 176.536 176.300 0.084 0.000 1.009 51 R CA 0.022 56.158 56.100 0.060 0.000 1.059 51 R CB 0.456 30.792 30.300 0.060 0.000 1.112 51 R HN 0.585 nan 8.270 nan 0.000 0.517 52 Q N 0.706 120.556 119.800 0.083 0.000 2.368 52 Q HA 0.484 4.825 4.340 0.002 0.000 0.263 52 Q C -1.169 174.910 176.000 0.132 0.000 1.009 52 Q CA -0.801 55.066 55.803 0.106 0.000 0.818 52 Q CB 2.116 30.894 28.738 0.067 0.000 1.239 52 Q HN 0.467 nan 8.270 nan 0.000 0.464 53 V N 2.078 122.111 119.914 0.198 0.000 2.435 53 V HA 0.290 4.412 4.120 0.002 0.000 0.290 53 V C -0.015 176.238 176.094 0.265 0.000 1.030 53 V CA -0.835 61.603 62.300 0.230 0.000 0.881 53 V CB 1.625 33.613 31.823 0.275 0.000 0.983 53 V HN 0.876 nan 8.190 nan 0.000 0.445 54 c N 4.371 123.105 118.600 0.223 0.000 2.463 54 c HA 0.841 5.412 4.570 0.002 0.000 0.380 54 c C 0.686 174.969 174.090 0.322 0.000 1.264 54 c CA -0.007 56.455 56.329 0.222 0.000 2.161 54 c CB 0.192 42.805 42.510 0.171 0.000 2.515 54 c HN 1.074 nan 8.230 nan 0.000 0.565 55 A N 2.500 125.485 122.820 0.276 0.000 2.587 55 A HA 0.614 4.935 4.320 0.002 0.000 0.293 55 A C -1.348 176.191 177.584 -0.074 0.000 1.087 55 A CA -0.353 51.800 52.037 0.194 0.000 0.692 55 A CB 1.081 20.227 19.000 0.242 0.000 1.291 55 A HN 0.739 nan 8.150 nan 0.000 0.407 56 D N 1.022 121.104 120.400 -0.529 0.000 2.316 56 D HA 0.157 4.798 4.640 0.002 0.000 0.245 56 D C 0.980 176.967 176.300 -0.522 0.000 1.171 56 D CA -0.269 53.203 54.000 -0.880 0.000 0.856 56 D CB 1.184 41.163 40.800 -1.368 0.000 1.090 56 D HN 0.566 nan 8.370 nan 0.000 0.476 57 K N 1.936 122.124 120.400 -0.353 0.000 2.616 57 K HA -0.061 4.260 4.320 0.002 0.000 0.192 57 K C 1.069 177.508 176.600 -0.269 0.000 1.031 57 K CA 0.420 56.523 56.287 -0.307 0.000 1.004 57 K CB 0.187 32.555 32.500 -0.220 0.000 0.810 57 K HN 0.133 nan 8.250 nan 0.000 0.497 58 S N 0.303 115.836 115.700 -0.278 0.000 2.421 58 S HA 0.060 4.531 4.470 0.002 0.000 0.224 58 S C 0.221 174.702 174.600 -0.199 0.000 1.035 58 S CA 0.111 58.192 58.200 -0.198 0.000 0.953 58 S CB 0.095 63.197 63.200 -0.163 0.000 0.810 58 S HN 0.220 nan 8.310 nan 0.000 0.497 59 K N 2.616 122.850 120.400 -0.277 0.000 2.355 59 K HA 0.186 4.508 4.320 0.002 0.000 0.270 59 K C 0.611 177.057 176.600 -0.257 0.000 1.003 59 K CA 0.152 56.299 56.287 -0.234 0.000 0.957 59 K CB 0.330 32.648 32.500 -0.303 0.000 0.939 59 K HN 0.079 nan 8.250 nan 0.000 0.482 60 D N 1.729 122.077 120.400 -0.087 0.000 2.117 60 D HA -0.171 4.470 4.640 0.002 0.000 0.198 60 D C 1.639 177.923 176.300 -0.027 0.000 0.982 60 D CA 1.008 54.977 54.000 -0.051 0.000 0.828 60 D CB -0.115 40.697 40.800 0.020 0.000 0.967 60 D HN 0.733 nan 8.370 nan 0.000 0.464 61 W N 1.220 122.485 121.300 -0.058 0.000 2.364 61 W HA -0.122 4.539 4.660 0.001 0.000 0.281 61 W C 1.264 177.743 176.519 -0.067 0.000 1.219 61 W CA 0.472 57.778 57.345 -0.065 0.000 1.220 61 W CB -1.101 28.320 29.460 -0.065 0.000 1.127 61 W HN -0.157 nan 8.180 nan 0.000 0.556 62 V N 2.038 121.513 119.914 -0.732 0.000 2.407 62 V HA -0.217 3.904 4.120 0.002 0.000 0.245 62 V C 2.640 178.540 176.094 -0.324 0.000 1.041 62 V CA 2.097 63.995 62.300 -0.671 0.000 1.040 62 V CB -0.806 30.502 31.823 -0.858 0.000 0.671 62 V HN 0.033 nan 8.190 nan 0.000 0.455 63 K N 0.422 120.642 120.400 -0.300 0.000 2.057 63 K HA -0.221 4.101 4.320 0.002 0.000 0.207 63 K C 2.255 178.742 176.600 -0.189 0.000 1.049 63 K CA 1.551 57.689 56.287 -0.248 0.000 0.931 63 K CB -0.203 32.188 32.500 -0.181 0.000 0.714 63 K HN 0.337 nan 8.250 nan 0.000 0.440 64 K N 1.159 121.490 120.400 -0.115 0.000 2.026 64 K HA -0.087 4.234 4.320 0.002 0.000 0.208 64 K C 0.932 177.490 176.600 -0.069 0.000 1.048 64 K CA 0.678 56.928 56.287 -0.062 0.000 0.929 64 K CB -0.084 32.414 32.500 -0.003 0.000 0.713 64 K HN -0.007 nan 8.250 nan 0.000 0.439 68 Q N 0.842 120.662 119.800 0.033 0.000 2.084 68 Q HA 0.033 4.374 4.340 0.002 0.000 0.202 68 Q C 0.512 176.582 176.000 0.117 0.000 0.978 68 Q CA 0.893 56.732 55.803 0.061 0.000 0.844 68 Q CB 0.209 28.970 28.738 0.039 0.000 0.898 68 Q HN 0.253 nan 8.270 nan 0.000 0.426 69 L N 2.268 123.597 121.223 0.178 0.000 2.399 69 L HA 0.288 4.629 4.340 0.002 0.000 0.266 69 L C -1.989 175.126 176.870 0.407 0.000 1.114 69 L CA -2.108 52.909 54.840 0.295 0.000 0.804 69 L CB 0.420 42.728 42.059 0.416 0.000 1.146 69 L HN 0.051 nan 8.230 nan 0.000 0.451 70 P HA 0.099 nan 4.420 nan 0.000 0.278 70 P C -0.768 176.561 177.300 0.050 0.000 1.258 70 P CA -0.373 62.838 63.100 0.186 0.000 0.811 70 P CB 1.708 33.467 31.700 0.098 0.000 1.063 71 V N 1.513 121.311 119.914 -0.192 0.000 2.614 71 V HA 0.106 4.227 4.120 0.002 0.000 0.291 71 V C 0.150 176.090 176.094 -0.257 0.000 1.049 71 V CA 0.145 62.066 62.300 -0.631 0.000 1.038 71 V CB 0.155 31.591 31.823 -0.646 0.000 0.980 71 V HN 0.637 nan 8.190 nan 0.000 0.481 72 T N 6.629 121.078 114.554 -0.174 0.000 2.934 72 T HA 0.207 4.558 4.350 0.002 0.000 0.306 72 T C 0.485 175.194 174.700 0.015 0.000 1.042 72 T CA 0.479 62.569 62.100 -0.016 0.000 1.145 72 T CB 0.757 69.624 68.868 -0.002 0.000 0.982 72 T HN 1.154 nan 8.240 nan 0.000 0.544 73 A N 3.053 125.863 122.820 -0.018 0.000 3.056 73 A HA 0.571 4.893 4.320 0.002 0.000 0.274 73 A C 1.033 178.587 177.584 -0.050 0.000 1.661 73 A CA -0.651 51.377 52.037 -0.014 0.000 1.363 73 A CB -0.667 18.324 19.000 -0.015 0.000 1.139 73 A HN 0.972 nan 8.150 nan 0.000 0.598 74 R N 0.000 120.447 120.500 -0.089 0.000 2.786 74 R HA 0.000 4.341 4.340 0.002 0.000 0.208 74 R CA 0.000 55.983 56.100 -0.195 0.000 0.921 74 R CB 0.000 29.969 30.300 -0.552 0.000 0.687 74 R HN 0.000 nan 8.270 nan 0.000 0.535