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 3g74_1_G DATA FIRST_RESID 2 DATA SEQUENCE SDTLYIKXDQ AVEITKKQVT VGDVAKLQCK NKNITNRLKS XKLLEDTXXX DATA SEQUENCE XKRYIVSIXK IIEXADQTFQ NVDIQNIGET ECVVEFKTPK 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 0.000 174.578 174.600 -0.036 0.000 1.055 2 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 3 D N 1.825 122.191 120.400 -0.057 0.000 2.193 3 D HA 0.455 5.096 4.640 0.000 0.000 0.244 3 D C -0.589 175.640 176.300 -0.118 0.000 1.064 3 D CA -0.005 53.948 54.000 -0.078 0.000 0.845 3 D CB 1.848 42.588 40.800 -0.100 0.000 1.148 3 D HN 0.582 nan 8.370 nan 0.000 0.464 4 T N 2.224 116.702 114.554 -0.127 0.000 2.728 4 T HA 0.272 4.622 4.350 0.000 0.000 0.296 4 T C 0.107 174.606 174.700 -0.335 0.000 0.940 4 T CA -0.528 61.411 62.100 -0.267 0.000 1.013 4 T CB 0.589 69.266 68.868 -0.319 0.000 0.912 4 T HN 0.111 nan 8.240 nan 0.000 0.484 5 L N 5.178 126.189 121.223 -0.354 0.000 2.272 5 L HA 0.484 4.824 4.340 0.000 0.000 0.289 5 L C -1.365 175.307 176.870 -0.330 0.000 1.032 5 L CA -0.727 53.965 54.840 -0.247 0.000 0.810 5 L CB 0.229 42.185 42.059 -0.172 0.000 1.205 5 L HN 0.555 nan 8.230 nan 0.000 0.422 6 Y N 5.897 126.180 120.300 -0.029 0.000 2.326 6 Y HA 0.544 5.094 4.550 0.000 0.000 0.337 6 Y C 0.062 175.955 175.900 -0.010 0.000 1.023 6 Y CA -0.502 57.588 58.100 -0.016 0.000 1.143 6 Y CB 0.901 39.352 38.460 -0.015 0.000 1.183 6 Y HN 0.390 nan 8.280 nan 0.000 0.485 7 I N 4.396 125.030 120.570 0.105 0.000 2.382 7 I HA 0.390 4.560 4.170 0.000 0.000 0.286 7 I C -0.304 175.851 176.117 0.064 0.000 1.002 7 I CA -0.800 60.541 61.300 0.068 0.000 1.135 7 I CB 1.713 39.737 38.000 0.040 0.000 1.288 7 I HN 0.589 nan 8.210 nan 0.000 0.448 11 Q N -0.147 119.652 119.800 -0.002 0.000 2.061 11 Q HA 0.049 4.389 4.340 0.000 0.000 0.204 11 Q C 0.034 176.030 176.000 -0.006 0.000 0.984 11 Q CA 1.746 57.548 55.803 -0.002 0.000 0.846 11 Q CB 0.202 28.939 28.738 -0.002 0.000 0.902 11 Q HN 0.535 nan 8.270 nan 0.000 0.421 12 A N -0.775 122.036 122.820 -0.014 0.000 2.549 12 A HA 0.664 4.984 4.320 0.000 0.000 0.297 12 A C -1.706 175.856 177.584 -0.037 0.000 1.061 12 A CA -0.574 51.448 52.037 -0.024 0.000 0.690 12 A CB 2.262 21.251 19.000 -0.020 0.000 1.287 12 A HN 0.084 nan 8.150 nan 0.000 0.402 13 V N 0.268 120.145 119.914 -0.062 0.000 3.114 13 V HA 0.748 4.868 4.120 0.000 0.000 0.308 13 V C -1.480 174.542 176.094 -0.120 0.000 1.168 13 V CA -0.436 61.816 62.300 -0.079 0.000 1.015 13 V CB 2.292 34.068 31.823 -0.078 0.000 1.050 13 V HN 1.062 nan 8.190 nan 0.000 0.433 14 E N 4.126 124.262 120.200 -0.106 0.000 2.149 14 E HA 0.541 4.891 4.350 0.000 0.000 0.255 14 E C -1.374 175.155 176.600 -0.119 0.000 0.888 14 E CA -0.307 56.026 56.400 -0.111 0.000 0.742 14 E CB 0.879 30.542 29.700 -0.062 0.000 1.164 14 E HN 0.464 nan 8.360 nan 0.000 0.422 15 I N 3.994 124.449 120.570 -0.192 0.000 2.404 15 I HA 0.215 4.385 4.170 0.000 0.000 0.293 15 I C 1.280 177.385 176.117 -0.021 0.000 0.992 15 I CA -0.347 60.873 61.300 -0.133 0.000 1.149 15 I CB 1.443 39.319 38.000 -0.206 0.000 1.315 15 I HN 0.730 nan 8.210 nan 0.000 0.446 16 T N 2.750 117.320 114.554 0.027 0.000 3.038 16 T HA 0.223 4.573 4.350 0.000 0.000 0.244 16 T C 0.975 175.722 174.700 0.079 0.000 1.016 16 T CA 0.039 62.173 62.100 0.057 0.000 1.098 16 T CB 0.317 69.201 68.868 0.028 0.000 0.954 16 T HN 0.367 nan 8.240 nan 0.000 0.469 17 K N 1.464 121.905 120.400 0.068 0.000 2.185 17 K HA 0.121 4.441 4.320 0.000 0.000 0.245 17 K C 1.514 178.173 176.600 0.098 0.000 1.035 17 K CA -0.265 56.061 56.287 0.065 0.000 0.847 17 K CB 0.433 32.962 32.500 0.049 0.000 1.056 17 K HN 0.174 nan 8.250 nan 0.000 0.518 18 K N 0.942 121.374 120.400 0.055 0.000 1.980 18 K HA -0.121 4.200 4.320 0.000 0.000 0.208 18 K C 1.182 177.807 176.600 0.041 0.000 1.043 18 K CA 1.279 57.578 56.287 0.020 0.000 0.938 18 K CB -0.329 32.165 32.500 -0.011 0.000 0.724 18 K HN 0.620 nan 8.250 nan 0.000 0.438 19 Q N 1.344 121.177 119.800 0.055 0.000 2.241 19 Q HA 0.365 4.705 4.340 0.000 0.000 0.262 19 Q C -1.040 175.027 176.000 0.113 0.000 1.014 19 Q CA -0.642 55.203 55.803 0.070 0.000 0.885 19 Q CB 2.081 30.835 28.738 0.028 0.000 1.311 19 Q HN -0.030 nan 8.270 nan 0.000 0.461 20 V N 1.661 121.650 119.914 0.125 0.000 2.459 20 V HA 0.415 4.535 4.120 0.000 0.000 0.295 20 V C -0.008 176.121 176.094 0.059 0.000 1.029 20 V CA -0.467 61.888 62.300 0.091 0.000 0.874 20 V CB 1.613 33.495 31.823 0.099 0.000 0.985 20 V HN 0.938 nan 8.190 nan 0.000 0.438 21 T N 2.823 117.402 114.554 0.040 0.000 2.950 21 T HA 0.397 4.747 4.350 0.000 0.000 0.288 21 T C 1.082 175.802 174.700 0.033 0.000 1.035 21 T CA -0.358 61.763 62.100 0.036 0.000 1.028 21 T CB 1.909 70.795 68.868 0.031 0.000 1.109 21 T HN 0.286 nan 8.240 nan 0.000 0.514 22 V N 2.745 122.681 119.914 0.038 0.000 2.324 22 V HA -0.102 4.018 4.120 0.000 0.000 0.250 22 V C 2.644 178.758 176.094 0.033 0.000 1.060 22 V CA 2.541 64.865 62.300 0.040 0.000 1.042 22 V CB -0.973 30.882 31.823 0.052 0.000 0.650 22 V HN 1.044 nan 8.190 nan 0.000 0.450 23 G N -0.792 108.026 108.800 0.031 0.000 2.509 23 G HA2 -0.197 3.764 3.960 0.000 0.000 0.218 23 G HA3 -0.197 3.764 3.960 0.000 0.000 0.218 23 G C 1.121 176.030 174.900 0.015 0.000 1.124 23 G CA 0.719 45.834 45.100 0.024 0.000 0.776 23 G HN 0.516 nan 8.290 nan 0.000 0.547 24 D N -0.237 120.171 120.400 0.012 0.000 2.312 24 D HA 0.006 4.646 4.640 0.000 0.000 0.211 24 D C 2.112 178.406 176.300 -0.009 0.000 0.964 24 D CA 0.505 54.504 54.000 -0.001 0.000 0.877 24 D CB 0.633 41.432 40.800 -0.002 0.000 0.924 24 D HN 0.313 nan 8.370 nan 0.000 0.515 25 V N -0.786 119.129 119.914 0.001 0.000 3.480 25 V HA 0.383 4.503 4.120 0.000 0.000 0.263 25 V C 0.353 176.451 176.094 0.007 0.000 1.442 25 V CA 0.216 62.515 62.300 -0.002 0.000 1.053 25 V CB 1.071 32.897 31.823 0.005 0.000 0.846 25 V HN 0.120 nan 8.190 nan 0.000 0.440 26 A N 0.132 122.960 122.820 0.014 0.000 2.515 26 A HA 0.810 5.130 4.320 0.000 0.000 0.298 26 A C -1.053 176.543 177.584 0.021 0.000 1.059 26 A CA -0.591 51.458 52.037 0.020 0.000 0.698 26 A CB 2.062 21.079 19.000 0.028 0.000 1.289 26 A HN 0.049 nan 8.150 nan 0.000 0.404 27 K N 0.262 120.675 120.400 0.022 0.000 2.098 27 K HA 0.793 5.113 4.320 0.000 0.000 0.261 27 K C -1.145 175.476 176.600 0.035 0.000 0.987 27 K CA 0.004 56.304 56.287 0.022 0.000 0.916 27 K CB 0.759 33.269 32.500 0.016 0.000 1.039 27 K HN 0.577 nan 8.250 nan 0.000 0.455 28 L N 2.601 123.844 121.223 0.034 0.000 2.422 28 L HA 0.494 4.835 4.340 0.000 0.000 0.264 28 L C -0.903 175.996 176.870 0.049 0.000 0.984 28 L CA -0.996 53.872 54.840 0.045 0.000 0.819 28 L CB 2.191 44.271 42.059 0.034 0.000 1.330 28 L HN 0.446 nan 8.230 nan 0.000 0.410 29 Q N 1.862 121.715 119.800 0.089 0.000 2.309 29 Q HA 0.537 4.878 4.340 0.000 0.000 0.273 29 Q C -1.671 174.425 176.000 0.161 0.000 1.040 29 Q CA -0.329 55.537 55.803 0.104 0.000 0.834 29 Q CB 3.160 31.946 28.738 0.080 0.000 1.345 29 Q HN 0.754 nan 8.270 nan 0.000 0.414 30 C N 2.806 122.161 119.300 0.092 0.000 3.050 30 C HA 0.262 4.722 4.460 0.000 0.000 0.416 30 C C 1.304 176.313 174.990 0.032 0.000 0.994 30 C CA -0.403 58.653 59.018 0.063 0.000 1.222 30 C CB 0.777 28.495 27.740 -0.036 0.000 1.612 30 C HN 0.961 nan 8.230 nan 0.000 0.550 31 K N 1.887 122.315 120.400 0.046 0.000 2.077 31 K HA -0.208 4.113 4.320 0.000 0.000 0.213 31 K C 0.898 177.495 176.600 -0.005 0.000 1.051 31 K CA 1.577 57.875 56.287 0.018 0.000 0.929 31 K CB -0.117 32.395 32.500 0.021 0.000 0.715 31 K HN 0.690 nan 8.250 nan 0.000 0.451 32 N N 1.765 120.450 118.700 -0.025 0.000 2.421 32 N HA -0.012 4.728 4.740 0.000 0.000 0.260 32 N C 0.050 175.529 175.510 -0.052 0.000 1.173 32 N CA 0.420 53.444 53.050 -0.043 0.000 0.960 32 N CB 0.737 39.182 38.487 -0.071 0.000 1.273 32 N HN 0.057 nan 8.380 nan 0.000 0.497 33 K N 2.050 122.432 120.400 -0.029 0.000 2.362 33 K HA 0.023 4.343 4.320 0.000 0.000 0.200 33 K C 1.044 177.631 176.600 -0.022 0.000 1.046 33 K CA 0.485 56.759 56.287 -0.022 0.000 0.952 33 K CB 0.301 32.796 32.500 -0.008 0.000 0.753 33 K HN 0.479 nan 8.250 nan 0.000 0.466 34 N N 0.814 119.499 118.700 -0.025 0.000 2.270 34 N HA -0.091 4.649 4.740 0.000 0.000 0.181 34 N C 1.697 177.196 175.510 -0.018 0.000 1.016 34 N CA 0.969 54.017 53.050 -0.003 0.000 0.870 34 N CB 0.048 38.542 38.487 0.012 0.000 0.979 34 N HN 0.178 nan 8.380 nan 0.000 0.431 35 I N 1.100 121.591 120.570 -0.132 0.000 2.163 35 I HA -0.241 3.929 4.170 0.000 0.000 0.240 35 I C 2.369 178.366 176.117 -0.199 0.000 1.081 35 I CA 1.264 62.345 61.300 -0.365 0.000 1.353 35 I CB -0.431 37.218 38.000 -0.584 0.000 1.054 35 I HN 0.216 nan 8.210 nan 0.000 0.407 36 T N -0.930 113.560 114.554 -0.106 0.000 2.674 36 T HA -0.177 4.173 4.350 0.000 0.000 0.265 36 T C 1.744 176.463 174.700 0.032 0.000 1.039 36 T CA 1.570 63.657 62.100 -0.021 0.000 1.150 36 T CB -0.779 68.081 68.868 -0.013 0.000 0.864 36 T HN 0.173 nan 8.240 nan 0.000 0.427 37 N N 1.539 120.255 118.700 0.027 0.000 2.089 37 N HA -0.184 4.556 4.740 0.000 0.000 0.198 37 N C 1.930 177.486 175.510 0.076 0.000 1.017 37 N CA 2.002 55.079 53.050 0.045 0.000 0.880 37 N CB -0.438 38.071 38.487 0.036 0.000 1.042 37 N HN 0.549 nan 8.380 nan 0.000 0.446 38 R N 0.056 120.632 120.500 0.127 0.000 2.055 38 R HA 0.082 4.422 4.340 0.000 0.000 0.226 38 R C 2.023 178.429 176.300 0.177 0.000 1.135 38 R CA 0.687 56.888 56.100 0.168 0.000 0.959 38 R CB -0.843 29.622 30.300 0.274 0.000 0.854 38 R HN 0.155 nan 8.270 nan 0.000 0.431 39 L N 1.593 122.974 121.223 0.264 0.000 1.970 39 L HA -0.154 4.186 4.340 0.000 0.000 0.212 39 L C 2.272 179.212 176.870 0.116 0.000 1.071 39 L CA 2.258 57.234 54.840 0.227 0.000 0.751 39 L CB -0.810 41.401 42.059 0.254 0.000 0.889 39 L HN 0.305 nan 8.230 nan 0.000 0.432 40 K N -0.811 119.641 120.400 0.088 0.000 2.071 40 K HA -0.192 4.128 4.320 0.000 0.000 0.217 40 K C 1.053 177.684 176.600 0.051 0.000 1.054 40 K CA 1.669 57.990 56.287 0.058 0.000 0.937 40 K CB -0.273 32.254 32.500 0.045 0.000 0.719 40 K HN 0.414 nan 8.250 nan 0.000 0.454 44 L N 1.851 123.098 121.223 0.039 0.000 2.185 44 L HA 0.371 4.711 4.340 0.000 0.000 0.198 44 L C 0.251 177.154 176.870 0.057 0.000 1.079 44 L CA 0.587 55.456 54.840 0.047 0.000 0.780 44 L CB 0.480 42.571 42.059 0.054 0.000 0.955 44 L HN 0.458 nan 8.230 nan 0.000 0.462 45 L N -0.903 120.362 121.223 0.070 0.000 2.582 45 L HA 0.340 4.680 4.340 0.000 0.000 0.257 45 L C -1.717 175.192 176.870 0.066 0.000 0.974 45 L CA -0.650 54.242 54.840 0.087 0.000 0.851 45 L CB 2.711 44.853 42.059 0.138 0.000 1.424 45 L HN 0.029 nan 8.230 nan 0.000 0.412 46 E N 0.853 121.058 120.200 0.009 0.000 2.314 46 E HA 0.187 4.537 4.350 0.000 0.000 0.272 46 E C -1.355 175.092 176.600 -0.254 0.000 0.884 46 E CA -0.716 55.611 56.400 -0.122 0.000 0.753 46 E CB 1.999 31.640 29.700 -0.098 0.000 1.213 46 E HN 0.531 nan 8.360 nan 0.000 0.432 47 D N 3.364 123.370 120.400 -0.656 0.000 2.767 47 D HA -0.046 4.594 4.640 0.000 0.000 0.231 47 D C 0.441 176.568 176.300 -0.288 0.000 1.105 47 D CA -0.009 53.527 54.000 -0.774 0.000 1.024 47 D CB -0.726 39.202 40.800 -1.454 0.000 1.123 47 D HN 0.547 nan 8.370 nan 0.000 0.470 54 R N 1.282 122.005 120.500 0.372 0.000 2.210 54 R HA 0.287 4.627 4.340 0.000 0.000 0.338 54 R C -1.253 175.243 176.300 0.326 0.000 1.062 54 R CA 0.042 56.319 56.100 0.294 0.000 0.902 54 R CB 0.199 30.575 30.300 0.127 0.000 1.050 54 R HN -0.020 nan 8.270 nan 0.000 0.461 55 Y N 3.397 123.755 120.300 0.096 0.000 2.567 55 Y HA 0.500 5.050 4.550 0.000 0.000 0.333 55 Y C -0.123 175.804 175.900 0.045 0.000 1.106 55 Y CA -1.335 56.822 58.100 0.096 0.000 1.157 55 Y CB 1.998 40.572 38.460 0.191 0.000 1.277 55 Y HN 0.435 nan 8.280 nan 0.000 0.490 56 I N 1.732 122.392 120.570 0.149 0.000 2.499 56 I HA 0.538 4.708 4.170 0.000 0.000 0.288 56 I C -1.781 174.387 176.117 0.086 0.000 1.048 56 I CA -0.590 60.759 61.300 0.081 0.000 1.062 56 I CB 1.138 39.155 38.000 0.027 0.000 1.238 56 I HN 0.305 nan 8.210 nan 0.000 0.426 57 V N 6.062 126.018 119.914 0.070 0.000 2.435 57 V HA 0.453 4.574 4.120 0.000 0.000 0.290 57 V C 0.207 176.325 176.094 0.040 0.000 1.030 57 V CA -0.529 61.807 62.300 0.061 0.000 0.881 57 V CB 1.556 33.415 31.823 0.059 0.000 0.983 57 V HN 0.770 nan 8.190 nan 0.000 0.445 58 S N 3.759 119.480 115.700 0.036 0.000 2.537 58 S HA 0.498 4.968 4.470 0.000 0.000 0.275 58 S C -0.001 174.615 174.600 0.027 0.000 1.272 58 S CA -0.473 57.743 58.200 0.027 0.000 1.050 58 S CB 0.663 63.877 63.200 0.022 0.000 0.961 58 S HN 0.559 nan 8.310 nan 0.000 0.496 62 I N 1.922 122.512 120.570 0.033 0.000 2.315 62 I HA -0.179 3.992 4.170 0.000 0.000 0.248 62 I C 2.132 178.276 176.117 0.046 0.000 1.117 62 I CA 1.322 62.647 61.300 0.041 0.000 1.404 62 I CB -0.171 37.856 38.000 0.045 0.000 1.071 62 I HN 0.226 nan 8.210 nan 0.000 0.419 63 I N 0.389 120.981 120.570 0.037 0.000 2.208 63 I HA -0.263 3.907 4.170 0.000 0.000 0.245 63 I C 1.771 177.909 176.117 0.035 0.000 1.097 63 I CA 0.989 62.312 61.300 0.037 0.000 1.363 63 I CB -0.301 37.714 38.000 0.024 0.000 1.051 63 I HN 0.327 nan 8.210 nan 0.000 0.413 67 D N 0.580 121.027 120.400 0.079 0.000 2.149 67 D HA -0.148 4.492 4.640 0.000 0.000 0.198 67 D C 1.829 178.120 176.300 -0.014 0.000 0.990 67 D CA 1.780 55.810 54.000 0.050 0.000 0.839 67 D CB -0.146 40.672 40.800 0.030 0.000 0.948 67 D HN 0.643 nan 8.370 nan 0.000 0.460 68 Q N -0.685 119.078 119.800 -0.062 0.000 2.167 68 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 68 Q C 1.674 177.570 176.000 -0.174 0.000 0.970 68 Q CA 1.446 57.192 55.803 -0.096 0.000 0.855 68 Q CB 0.231 28.916 28.738 -0.088 0.000 0.911 68 Q HN 0.276 nan 8.270 nan 0.000 0.438 69 T N -0.969 113.376 114.554 -0.348 0.000 3.033 69 T HA 0.120 4.470 4.350 0.000 0.000 0.248 69 T C -0.064 174.291 174.700 -0.574 0.000 1.040 69 T CA 0.324 62.054 62.100 -0.617 0.000 1.133 69 T CB 0.150 68.333 68.868 -1.141 0.000 0.895 69 T HN -0.042 nan 8.240 nan 0.000 0.465 70 F N 1.237 121.184 119.950 -0.004 0.000 2.483 70 F HA 0.734 5.261 4.527 0.000 0.000 0.329 70 F C 0.197 175.993 175.800 -0.007 0.000 1.064 70 F CA -1.774 56.223 58.000 -0.005 0.000 0.986 70 F CB 0.944 39.939 39.000 -0.008 0.000 1.218 70 F HN -0.203 nan 8.300 nan 0.000 0.484 71 Q N 0.962 120.878 119.800 0.194 0.000 2.245 71 Q HA 0.361 4.701 4.340 0.000 0.000 0.256 71 Q C -0.502 175.550 176.000 0.088 0.000 0.942 71 Q CA -0.620 55.247 55.803 0.106 0.000 0.896 71 Q CB 0.924 29.701 28.738 0.065 0.000 1.272 71 Q HN 0.514 nan 8.270 nan 0.000 0.442 72 N N 1.252 119.984 118.700 0.054 0.000 2.669 72 N HA -0.143 4.597 4.740 0.000 0.000 0.266 72 N C -1.796 173.718 175.510 0.008 0.000 1.024 72 N CA 0.708 53.773 53.050 0.025 0.000 0.766 72 N CB -0.766 37.729 38.487 0.013 0.000 0.898 72 N HN 0.299 nan 8.380 nan 0.000 0.548 73 V N 1.072 120.998 119.914 0.020 0.000 2.407 73 V HA 0.296 4.416 4.120 0.000 0.000 0.291 73 V C -0.280 175.796 176.094 -0.030 0.000 1.018 73 V CA -0.833 61.447 62.300 -0.033 0.000 0.842 73 V CB 1.890 33.681 31.823 -0.054 0.000 0.996 73 V HN 0.132 nan 8.190 nan 0.000 0.426 74 D N 4.973 125.329 120.400 -0.072 0.000 2.217 74 D HA 0.528 5.168 4.640 0.000 0.000 0.243 74 D C -0.361 175.861 176.300 -0.131 0.000 1.054 74 D CA -0.111 53.844 54.000 -0.076 0.000 0.838 74 D CB 2.634 43.392 40.800 -0.069 0.000 1.162 74 D HN 0.296 nan 8.370 nan 0.000 0.472 75 I N 2.218 122.726 120.570 -0.102 0.000 2.385 75 I HA 0.078 4.248 4.170 0.000 0.000 0.294 75 I C 0.200 176.235 176.117 -0.136 0.000 0.988 75 I CA -0.476 60.748 61.300 -0.126 0.000 1.265 75 I CB 1.113 39.080 38.000 -0.055 0.000 1.388 75 I HN -0.066 nan 8.210 nan 0.000 0.480 76 Q N 5.748 125.427 119.800 -0.202 0.000 2.348 76 Q HA 0.259 4.599 4.340 0.000 0.000 0.265 76 Q C -0.755 175.233 176.000 -0.019 0.000 0.998 76 Q CA -0.361 55.372 55.803 -0.117 0.000 0.831 76 Q CB 1.865 30.502 28.738 -0.168 0.000 1.251 76 Q HN 0.542 nan 8.270 nan 0.000 0.456 77 N N 3.627 122.333 118.700 0.009 0.000 2.406 77 N HA 0.078 4.818 4.740 0.000 0.000 0.251 77 N C 0.179 175.720 175.510 0.052 0.000 1.069 77 N CA -0.139 52.929 53.050 0.031 0.000 0.947 77 N CB 0.637 39.135 38.487 0.019 0.000 1.111 77 N HN 0.375 nan 8.380 nan 0.000 0.497 78 I N 2.990 123.603 120.570 0.070 0.000 3.035 78 I HA 0.158 4.328 4.170 0.000 0.000 0.271 78 I C 1.581 177.723 176.117 0.041 0.000 1.190 78 I CA 0.439 61.781 61.300 0.068 0.000 1.472 78 I CB -0.397 37.657 38.000 0.088 0.000 1.116 78 I HN 0.537 nan 8.210 nan 0.000 0.443 79 G N -0.580 108.241 108.800 0.036 0.000 2.945 79 G HA2 0.285 4.245 3.960 0.000 0.000 0.156 79 G HA3 0.285 4.245 3.960 0.000 0.000 0.156 79 G C -0.029 174.883 174.900 0.020 0.000 1.375 79 G CA -0.298 44.817 45.100 0.025 0.000 1.039 79 G HN 0.016 nan 8.290 nan 0.000 0.586 80 E N -0.333 119.876 120.200 0.016 0.000 2.391 80 E HA 0.217 4.568 4.350 0.000 0.000 0.255 80 E C 1.120 177.729 176.600 0.015 0.000 1.187 80 E CA 0.484 56.892 56.400 0.014 0.000 0.941 80 E CB 1.072 30.779 29.700 0.011 0.000 1.010 80 E HN 0.534 nan 8.360 nan 0.000 0.458 81 T N -2.881 111.681 114.554 0.014 0.000 2.985 81 T HA 0.141 4.491 4.350 0.000 0.000 0.254 81 T C 0.187 174.896 174.700 0.015 0.000 1.021 81 T CA -0.180 61.928 62.100 0.014 0.000 0.957 81 T CB 0.533 69.408 68.868 0.012 0.000 1.047 81 T HN 0.179 nan 8.240 nan 0.000 0.511 82 E N 0.225 120.433 120.200 0.014 0.000 2.292 82 E HA 0.521 4.871 4.350 0.000 0.000 0.272 82 E C -1.638 174.971 176.600 0.014 0.000 0.881 82 E CA -0.607 55.802 56.400 0.015 0.000 0.754 82 E CB 2.059 31.767 29.700 0.012 0.000 1.201 82 E HN 0.211 nan 8.360 nan 0.000 0.425 83 C N 2.270 121.581 119.300 0.018 0.000 2.498 83 C HA 0.562 5.022 4.460 0.000 0.000 0.316 83 C C -0.546 174.455 174.990 0.019 0.000 1.209 83 C CA -0.373 58.653 59.018 0.013 0.000 1.518 83 C CB 0.644 28.390 27.740 0.010 0.000 2.147 83 C HN 0.501 nan 8.230 nan 0.000 0.483 84 V N 6.680 126.598 119.914 0.007 0.000 2.348 84 V HA 0.340 4.460 4.120 0.000 0.000 0.270 84 V C -0.032 176.045 176.094 -0.029 0.000 1.037 84 V CA -0.271 62.035 62.300 0.010 0.000 0.872 84 V CB 1.026 32.853 31.823 0.006 0.000 1.002 84 V HN 0.674 nan 8.190 nan 0.000 0.464 85 V N 4.795 124.688 119.914 -0.034 0.000 2.275 85 V HA 0.326 4.446 4.120 0.000 0.000 0.272 85 V C 0.303 176.231 176.094 -0.277 0.000 1.028 85 V CA -0.440 61.740 62.300 -0.199 0.000 0.810 85 V CB 1.071 32.757 31.823 -0.228 0.000 1.043 85 V HN 0.915 nan 8.190 nan 0.000 0.453 86 E N 3.933 123.983 120.200 -0.250 0.000 2.227 86 E HA 0.387 4.737 4.350 0.000 0.000 0.282 86 E C -1.425 174.980 176.600 -0.324 0.000 1.015 86 E CA -0.616 55.699 56.400 -0.142 0.000 0.823 86 E CB 0.991 30.666 29.700 -0.041 0.000 1.081 86 E HN 0.498 nan 8.360 nan 0.000 0.396 87 F N 4.318 124.260 119.950 -0.014 0.000 2.313 87 F HA 0.283 4.810 4.527 0.000 0.000 0.369 87 F C 0.809 176.600 175.800 -0.015 0.000 1.109 87 F CA -0.686 57.289 58.000 -0.041 0.000 1.132 87 F CB 0.779 39.719 39.000 -0.099 0.000 1.291 87 F HN 0.075 nan 8.300 nan 0.000 0.496 88 K N 1.083 121.544 120.400 0.101 0.000 2.218 88 K HA 0.104 4.424 4.320 0.000 0.000 0.276 88 K C 1.250 177.895 176.600 0.075 0.000 1.022 88 K CA -0.000 56.328 56.287 0.070 0.000 0.946 88 K CB 1.674 34.192 32.500 0.030 0.000 1.000 88 K HN 0.538 nan 8.250 nan 0.000 0.468 89 T N 2.251 116.839 114.554 0.057 0.000 2.962 89 T HA 0.000 4.350 4.350 0.000 0.000 0.270 89 T C -1.600 173.120 174.700 0.033 0.000 1.088 89 T CA 0.022 62.148 62.100 0.044 0.000 1.127 89 T CB -0.511 68.377 68.868 0.033 0.000 0.883 89 T HN 0.397 nan 8.240 nan 0.000 0.493 90 P HA 0.010 nan 4.420 nan 0.000 0.245 90 P C 0.327 177.641 177.300 0.023 0.000 1.123 90 P CA 0.443 63.556 63.100 0.022 0.000 0.853 90 P CB -0.280 31.431 31.700 0.018 0.000 0.786 91 K N 0.000 120.411 120.400 0.018 0.000 2.780 91 K HA 0.000 4.320 4.320 0.000 0.000 0.191 91 K CA 0.000 56.297 56.287 0.016 0.000 0.838 91 K CB 0.000 32.507 32.500 0.012 0.000 1.064 91 K HN 0.000 nan 8.250 nan 0.000 0.543