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 2cme_1_B DATA FIRST_RESID 9 DATA SEQUENCE VPPALHLVDP QIQLTITRXX XXXXXXXXXA DPKVYPIILR LGSNLSLSMA DATA SEQUENCE RRNLDSLEAR AFQSTPIVVQ MTKLATTEEL PDEFVVVTAK 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.098 176.094 0.007 0.000 1.182 9 V CA 0.000 62.304 62.300 0.006 0.000 1.235 9 V CB 0.000 31.828 31.823 0.009 0.000 1.184 10 P HA 0.339 nan 4.420 nan 0.000 0.270 10 P C -2.599 174.702 177.300 0.001 0.000 1.242 10 P CA -1.090 62.011 63.100 0.002 0.000 0.768 10 P CB 0.288 31.987 31.700 -0.003 0.000 0.820 11 P HA -0.040 nan 4.420 nan 0.000 0.191 11 P C 0.411 177.702 177.300 -0.015 0.000 0.942 11 P CA 0.494 63.609 63.100 0.026 0.000 1.312 11 P CB -0.626 31.097 31.700 0.038 0.000 1.452 12 A N 3.775 126.565 122.820 -0.051 0.000 2.632 12 A HA -0.097 4.223 4.320 0.000 0.000 0.231 12 A C 0.476 177.833 177.584 -0.379 0.000 1.027 12 A CA 0.230 52.157 52.037 -0.183 0.000 0.759 12 A CB -0.198 18.686 19.000 -0.195 0.000 0.939 12 A HN 0.482 nan 8.150 nan 0.000 0.505 13 L N 3.673 124.695 121.223 -0.336 0.000 2.410 13 L HA 0.225 4.565 4.340 0.000 0.000 0.273 13 L C 0.176 176.740 176.870 -0.510 0.000 1.152 13 L CA 0.009 54.664 54.840 -0.309 0.000 0.855 13 L CB 0.199 42.153 42.059 -0.176 0.000 1.129 13 L HN 0.690 nan 8.230 nan 0.000 0.463 14 H N 4.441 123.487 119.070 -0.041 0.000 2.489 14 H HA 0.283 4.839 4.556 0.000 0.000 0.343 14 H C -0.656 174.635 175.328 -0.061 0.000 1.086 14 H CA -0.747 55.275 56.048 -0.043 0.000 1.198 14 H CB 2.840 32.586 29.762 -0.026 0.000 1.490 14 H HN 0.315 nan 8.280 nan 0.000 0.504 15 L N 4.928 126.171 121.223 0.034 0.000 2.260 15 L HA 0.213 4.553 4.340 0.000 0.000 0.289 15 L C -0.674 176.202 176.870 0.010 0.000 1.057 15 L CA -0.495 54.331 54.840 -0.024 0.000 0.811 15 L CB 0.551 42.572 42.059 -0.064 0.000 1.184 15 L HN 0.278 nan 8.230 nan 0.000 0.429 16 V N 5.472 125.391 119.914 0.009 0.000 2.389 16 V HA 0.089 4.209 4.120 0.000 0.000 0.264 16 V C 0.021 176.120 176.094 0.009 0.000 1.049 16 V CA -0.845 61.464 62.300 0.015 0.000 0.932 16 V CB 0.802 32.639 31.823 0.024 0.000 1.011 16 V HN 0.753 nan 8.190 nan 0.000 0.475 17 D N 8.138 128.541 120.400 0.005 0.000 2.631 17 D HA -0.093 4.547 4.640 0.000 0.000 0.225 17 D C -1.177 175.128 176.300 0.008 0.000 1.189 17 D CA -0.392 53.610 54.000 0.003 0.000 0.871 17 D CB 0.192 40.993 40.800 0.002 0.000 1.224 17 D HN 0.335 nan 8.370 nan 0.000 0.510 18 P HA -0.238 nan 4.420 nan 0.000 0.221 18 P C 1.178 178.484 177.300 0.010 0.000 1.145 18 P CA 1.322 64.427 63.100 0.009 0.000 0.795 18 P CB 0.062 31.764 31.700 0.003 0.000 0.775 19 Q N 0.432 120.236 119.800 0.007 0.000 2.133 19 Q HA -0.132 4.208 4.340 0.000 0.000 0.208 19 Q C 0.724 176.731 176.000 0.011 0.000 0.991 19 Q CA 1.209 57.016 55.803 0.007 0.000 0.867 19 Q CB -0.815 27.925 28.738 0.005 0.000 0.911 19 Q HN 0.290 nan 8.270 nan 0.000 0.417 20 I N 1.341 121.919 120.570 0.015 0.000 2.410 20 I HA 0.330 4.501 4.170 0.000 0.000 0.286 20 I C -0.540 175.597 176.117 0.032 0.000 1.009 20 I CA -0.653 60.660 61.300 0.020 0.000 1.111 20 I CB 1.743 39.753 38.000 0.017 0.000 1.262 20 I HN 0.139 nan 8.210 nan 0.000 0.443 21 Q N 4.471 124.295 119.800 0.041 0.000 2.511 21 Q HA 0.556 4.896 4.340 0.000 0.000 0.289 21 Q C -1.425 174.621 176.000 0.077 0.000 1.021 21 Q CA -1.163 54.679 55.803 0.065 0.000 0.785 21 Q CB 3.182 31.957 28.738 0.062 0.000 1.472 21 Q HN 0.362 nan 8.270 nan 0.000 0.411 22 L N 0.509 121.802 121.223 0.116 0.000 2.456 22 L HA 0.462 4.802 4.340 0.000 0.000 0.257 22 L C -0.403 176.558 176.870 0.152 0.000 1.162 22 L CA 0.592 55.502 54.840 0.117 0.000 0.808 22 L CB 1.529 43.658 42.059 0.117 0.000 1.136 22 L HN 0.642 nan 8.230 nan 0.000 0.466 23 T N 3.910 118.535 114.554 0.119 0.000 2.965 23 T HA 0.519 4.870 4.350 0.000 0.000 0.306 23 T C -0.715 174.049 174.700 0.106 0.000 0.991 23 T CA -0.355 61.819 62.100 0.123 0.000 1.001 23 T CB 0.637 69.547 68.868 0.070 0.000 0.984 23 T HN 0.263 nan 8.240 nan 0.000 0.446 24 I N 2.673 123.332 120.570 0.149 0.000 2.392 24 I HA 0.650 4.820 4.170 0.000 0.000 0.295 24 I C 0.486 176.657 176.117 0.090 0.000 0.985 24 I CA -0.935 60.417 61.300 0.086 0.000 1.221 24 I CB 0.850 38.876 38.000 0.043 0.000 1.366 24 I HN 0.608 nan 8.210 nan 0.000 0.467 25 T N 3.375 117.960 114.554 0.051 0.000 2.893 25 T HA 0.895 5.245 4.350 0.000 0.000 0.291 25 T C -0.234 174.484 174.700 0.031 0.000 1.028 25 T CA -0.749 61.377 62.100 0.044 0.000 0.995 25 T CB 3.073 71.962 68.868 0.034 0.000 1.051 25 T HN 0.789 nan 8.240 nan 0.000 0.470 39 D N -2.934 117.477 120.400 0.018 0.000 4.298 39 D HA -0.013 4.627 4.640 0.000 0.000 0.242 39 D C -1.868 174.444 176.300 0.019 0.000 0.396 39 D CA 0.556 54.566 54.000 0.017 0.000 0.661 39 D CB -1.787 39.020 40.800 0.010 0.000 1.605 39 D HN 0.483 nan 8.370 nan 0.000 0.099 40 P HA 0.414 nan 4.420 nan 0.000 0.317 40 P C -0.931 176.389 177.300 0.034 0.000 1.316 40 P CA -0.130 62.976 63.100 0.010 0.000 0.744 40 P CB 0.135 31.837 31.700 0.002 0.000 1.521 41 K N -2.149 118.248 120.400 -0.006 0.000 6.320 41 K HA 0.020 4.340 4.320 0.000 0.000 0.744 41 K C -1.563 175.039 176.600 0.003 0.000 1.766 41 K CA -0.062 56.233 56.287 0.014 0.000 1.669 41 K CB -2.020 30.702 32.500 0.371 0.000 2.014 41 K HN 0.118 nan 8.250 nan 0.000 0.322 42 V N 4.385 124.111 119.914 -0.313 0.000 2.419 42 V HA 0.374 4.494 4.120 0.000 0.000 0.287 42 V C -0.978 174.946 176.094 -0.283 0.000 1.017 42 V CA -0.719 61.508 62.300 -0.123 0.000 0.844 42 V CB 0.585 32.362 31.823 -0.076 0.000 1.011 42 V HN 0.433 nan 8.190 nan 0.000 0.429 43 Y N 6.335 126.662 120.300 0.045 0.000 2.352 43 Y HA 0.571 5.121 4.550 -0.000 0.000 0.339 43 Y C -1.901 174.051 175.900 0.086 0.000 0.992 43 Y CA -3.289 54.856 58.100 0.075 0.000 1.100 43 Y CB 1.358 39.865 38.460 0.078 0.000 1.192 43 Y HN 0.392 nan 8.280 nan 0.000 0.458 44 P HA 0.100 nan 4.420 nan 0.000 0.272 44 P C -0.505 176.895 177.300 0.167 0.000 1.248 44 P CA 0.169 63.351 63.100 0.138 0.000 0.799 44 P CB 1.407 33.158 31.700 0.086 0.000 0.997 45 I N 0.310 120.936 120.570 0.093 0.000 2.433 45 I HA 0.340 4.510 4.170 0.000 0.000 0.292 45 I C 0.091 176.235 176.117 0.044 0.000 1.001 45 I CA -0.960 60.395 61.300 0.092 0.000 1.119 45 I CB 1.516 39.559 38.000 0.072 0.000 1.289 45 I HN 0.068 nan 8.210 nan 0.000 0.438 46 I N 6.668 127.277 120.570 0.066 0.000 2.441 46 I HA 0.463 4.633 4.170 0.000 0.000 0.295 46 I C -0.288 175.865 176.117 0.060 0.000 0.994 46 I CA -0.742 60.569 61.300 0.018 0.000 1.144 46 I CB 1.669 39.658 38.000 -0.019 0.000 1.314 46 I HN 0.370 nan 8.210 nan 0.000 0.445 47 L N 5.985 127.248 121.223 0.067 0.000 2.333 47 L HA 0.549 4.889 4.340 0.000 0.000 0.280 47 L C 0.720 177.647 176.870 0.095 0.000 1.004 47 L CA -0.679 54.217 54.840 0.093 0.000 0.820 47 L CB 1.434 43.564 42.059 0.119 0.000 1.247 47 L HN 0.442 nan 8.230 nan 0.000 0.416 48 R N 3.694 124.237 120.500 0.071 0.000 3.179 48 R HA 0.176 4.516 4.340 0.000 0.000 0.317 48 R C -0.262 176.077 176.300 0.066 0.000 1.331 48 R CA -0.692 55.441 56.100 0.056 0.000 1.184 48 R CB 0.184 30.508 30.300 0.041 0.000 1.408 48 R HN 0.500 nan 8.270 nan 0.000 0.598 49 L N -0.757 120.528 121.223 0.102 0.000 2.737 49 L HA 0.079 4.419 4.340 0.000 0.000 0.275 49 L C 0.630 177.537 176.870 0.062 0.000 1.179 49 L CA 0.790 55.677 54.840 0.078 0.000 0.970 49 L CB -0.528 41.578 42.059 0.079 0.000 1.268 49 L HN 0.214 nan 8.230 nan 0.000 0.485 50 G N 4.282 113.104 108.800 0.037 0.000 2.724 50 G HA2 0.053 4.013 3.960 0.000 0.000 0.217 50 G HA3 0.053 4.013 3.960 0.000 0.000 0.217 50 G C 0.456 175.367 174.900 0.020 0.000 1.251 50 G CA 0.529 45.646 45.100 0.028 0.000 0.867 50 G HN 0.896 nan 8.290 nan 0.000 0.590 51 S N 0.619 116.327 115.700 0.013 0.000 2.592 51 S HA 0.338 4.808 4.470 0.000 0.000 0.271 51 S C -0.131 174.470 174.600 0.002 0.000 1.326 51 S CA -0.654 57.549 58.200 0.006 0.000 1.024 51 S CB 1.530 64.732 63.200 0.003 0.000 0.921 51 S HN 0.291 nan 8.310 nan 0.000 0.527 52 N N 0.756 119.452 118.700 -0.007 0.000 2.518 52 N HA 0.343 5.083 4.740 0.000 0.000 0.283 52 N C -1.346 174.154 175.510 -0.015 0.000 1.119 52 N CA -0.416 52.623 53.050 -0.017 0.000 0.983 52 N CB 0.594 39.065 38.487 -0.027 0.000 1.139 52 N HN 0.535 nan 8.380 nan 0.000 0.465 53 L N 1.090 122.302 121.223 -0.018 0.000 2.322 53 L HA 0.365 4.705 4.340 0.000 0.000 0.279 53 L C 0.479 177.338 176.870 -0.018 0.000 1.036 53 L CA -0.211 54.620 54.840 -0.014 0.000 0.807 53 L CB 1.499 43.553 42.059 -0.009 0.000 1.226 53 L HN 0.446 nan 8.230 nan 0.000 0.433 54 S N 2.530 118.220 115.700 -0.015 0.000 2.501 54 S HA 0.807 5.277 4.470 0.000 0.000 0.301 54 S C -1.145 173.446 174.600 -0.015 0.000 1.096 54 S CA -0.495 57.696 58.200 -0.016 0.000 1.063 54 S CB 0.948 64.139 63.200 -0.014 0.000 1.042 54 S HN 0.455 nan 8.310 nan 0.000 0.494 55 L N 3.959 125.173 121.223 -0.014 0.000 2.386 55 L HA 0.822 5.162 4.340 0.000 0.000 0.271 55 L C -0.924 175.939 176.870 -0.012 0.000 0.993 55 L CA 0.130 54.962 54.840 -0.013 0.000 0.819 55 L CB 2.021 44.074 42.059 -0.011 0.000 1.294 55 L HN 0.787 nan 8.230 nan 0.000 0.414 56 S N 3.762 119.453 115.700 -0.015 0.000 2.588 56 S HA 0.787 5.257 4.470 0.000 0.000 0.275 56 S C -0.876 173.716 174.600 -0.014 0.000 1.130 56 S CA -0.800 57.393 58.200 -0.012 0.000 0.855 56 S CB 1.717 64.910 63.200 -0.011 0.000 1.116 56 S HN 0.682 nan 8.310 nan 0.000 0.472 57 M N 2.039 121.636 119.600 -0.005 0.000 2.336 57 M HA 0.807 5.287 4.480 0.000 0.000 0.342 57 M C -0.831 175.473 176.300 0.007 0.000 1.128 57 M CA -0.492 54.808 55.300 -0.001 0.000 1.016 57 M CB 1.102 33.708 32.600 0.009 0.000 1.665 57 M HN 0.992 nan 8.290 nan 0.000 0.445 58 A N 4.883 127.702 122.820 -0.001 0.000 2.401 58 A HA 0.996 5.316 4.320 0.000 0.000 0.310 58 A C -1.206 176.445 177.584 0.112 0.000 1.075 58 A CA -0.837 51.218 52.037 0.029 0.000 0.746 58 A CB 1.274 20.213 19.000 -0.101 0.000 1.277 58 A HN 0.866 nan 8.150 nan 0.000 0.425 59 R N 1.118 121.772 120.500 0.257 0.000 2.566 59 R HA 0.429 4.769 4.340 0.000 0.000 0.271 59 R C -0.809 175.691 176.300 0.333 0.000 1.071 59 R CA -0.932 55.340 56.100 0.287 0.000 0.915 59 R CB 1.514 31.893 30.300 0.132 0.000 1.228 59 R HN 0.688 nan 8.270 nan 0.000 0.449 60 R N 1.455 122.080 120.500 0.209 0.000 2.638 60 R HA -0.062 4.278 4.340 0.000 0.000 0.268 60 R C 0.028 176.223 176.300 -0.175 0.000 1.006 60 R CA 0.134 56.069 56.100 -0.275 0.000 1.088 60 R CB 0.218 30.400 30.300 -0.196 0.000 0.950 60 R HN 0.524 nan 8.270 nan 0.000 0.419 61 N N 3.486 122.030 118.700 -0.260 0.000 2.719 61 N HA 0.062 4.802 4.740 0.000 0.000 0.243 61 N C 0.086 175.522 175.510 -0.124 0.000 1.104 61 N CA -0.027 52.940 53.050 -0.138 0.000 0.981 61 N CB 0.085 38.497 38.487 -0.125 0.000 1.290 61 N HN 0.489 nan 8.380 nan 0.000 0.513 62 L N 1.483 122.655 121.223 -0.086 0.000 2.728 62 L HA 0.264 4.604 4.340 0.000 0.000 0.235 62 L C 0.148 176.992 176.870 -0.044 0.000 1.197 62 L CA 0.062 54.862 54.840 -0.066 0.000 0.992 62 L CB -0.155 41.874 42.059 -0.050 0.000 1.263 62 L HN 0.502 nan 8.230 nan 0.000 0.484 63 D N -3.137 117.238 120.400 -0.041 0.000 2.525 63 D HA 0.074 4.714 4.640 0.000 0.000 0.231 63 D C 0.502 176.786 176.300 -0.027 0.000 1.216 63 D CA -0.053 53.930 54.000 -0.028 0.000 0.813 63 D CB 0.592 41.380 40.800 -0.020 0.000 1.108 63 D HN 0.087 nan 8.370 nan 0.000 0.524 64 S N 0.286 115.965 115.700 -0.035 0.000 2.688 64 S HA 0.546 5.016 4.470 0.000 0.000 0.275 64 S C -0.545 174.032 174.600 -0.038 0.000 1.175 64 S CA -0.873 57.309 58.200 -0.030 0.000 0.818 64 S CB 0.891 64.076 63.200 -0.025 0.000 1.157 64 S HN 0.467 nan 8.310 nan 0.000 0.482 65 L N -1.193 120.011 121.223 -0.031 0.000 3.519 65 L HA 0.610 4.950 4.340 0.000 0.000 0.323 65 L C 0.594 177.449 176.870 -0.026 0.000 1.289 65 L CA -0.397 54.423 54.840 -0.033 0.000 1.039 65 L CB 0.161 42.203 42.059 -0.030 0.000 1.438 65 L HN 0.793 nan 8.230 nan 0.000 0.619 66 E N 0.681 120.868 120.200 -0.021 0.000 2.571 66 E HA 0.364 4.714 4.350 0.000 0.000 0.222 66 E C 0.543 177.135 176.600 -0.013 0.000 0.904 66 E CA 0.253 56.645 56.400 -0.015 0.000 1.157 66 E CB 0.814 30.508 29.700 -0.011 0.000 1.158 66 E HN 0.357 nan 8.360 nan 0.000 0.540 67 A N 1.825 124.634 122.820 -0.018 0.000 2.271 67 A HA 0.486 4.806 4.320 0.000 0.000 0.288 67 A C 0.303 177.877 177.584 -0.018 0.000 1.094 67 A CA -0.558 51.471 52.037 -0.014 0.000 0.828 67 A CB 0.404 19.393 19.000 -0.017 0.000 1.091 67 A HN 0.062 nan 8.150 nan 0.000 0.493 68 R N 0.027 120.524 120.500 -0.004 0.000 2.619 68 R HA 0.036 4.377 4.340 0.000 0.000 0.268 68 R C 1.484 177.769 176.300 -0.024 0.000 0.990 68 R CA 0.424 56.528 56.100 0.007 0.000 1.092 68 R CB 0.246 30.569 30.300 0.037 0.000 0.935 68 R HN 0.845 nan 8.270 nan 0.000 0.415 69 A N 4.397 127.202 122.820 -0.026 0.000 1.873 69 A HA -0.137 4.183 4.320 0.000 0.000 0.218 69 A C 0.455 177.860 177.584 -0.299 0.000 1.193 69 A CA 1.258 53.209 52.037 -0.143 0.000 0.629 69 A CB -0.120 18.843 19.000 -0.062 0.000 0.826 69 A HN 0.542 nan 8.150 nan 0.000 0.447 70 F N -1.504 118.447 119.950 0.001 0.000 2.546 70 F HA 0.412 4.939 4.527 0.000 0.000 0.320 70 F C 0.306 176.107 175.800 0.001 0.000 1.076 70 F CA -0.735 57.265 58.000 0.001 0.000 0.928 70 F CB 1.615 40.616 39.000 0.001 0.000 1.189 70 F HN 0.115 nan 8.300 nan 0.000 0.465 71 Q N 2.502 122.431 119.800 0.215 0.000 2.360 71 Q HA 0.229 4.569 4.340 0.000 0.000 0.254 71 Q C -0.983 175.082 176.000 0.108 0.000 0.975 71 Q CA -0.160 55.714 55.803 0.118 0.000 0.912 71 Q CB 1.555 30.339 28.738 0.076 0.000 1.212 71 Q HN 0.649 nan 8.270 nan 0.000 0.452 72 S N 3.248 118.994 115.700 0.076 0.000 2.422 72 S HA 0.390 4.860 4.470 0.000 0.000 0.298 72 S C -0.845 173.773 174.600 0.030 0.000 1.118 72 S CA -0.270 57.958 58.200 0.046 0.000 1.083 72 S CB 0.605 63.826 63.200 0.035 0.000 0.971 72 S HN 0.557 nan 8.310 nan 0.000 0.478 73 T N 7.832 122.399 114.554 0.023 0.000 2.963 73 T HA 0.375 4.725 4.350 0.000 0.000 0.343 73 T C -2.690 172.014 174.700 0.008 0.000 1.146 73 T CA -1.140 60.969 62.100 0.016 0.000 1.016 73 T CB 1.142 70.020 68.868 0.018 0.000 1.046 73 T HN 0.384 nan 8.240 nan 0.000 0.496 74 P HA 0.089 nan 4.420 nan 0.000 0.264 74 P C -0.498 176.801 177.300 -0.001 0.000 1.179 74 P CA 0.096 63.196 63.100 -0.001 0.000 0.763 74 P CB 0.404 32.103 31.700 -0.001 0.000 0.806 75 I N 2.249 122.816 120.570 -0.004 0.000 2.377 75 I HA 0.214 4.384 4.170 0.000 0.000 0.293 75 I C 0.268 176.381 176.117 -0.007 0.000 0.987 75 I CA -1.102 60.195 61.300 -0.004 0.000 1.185 75 I CB 1.855 39.853 38.000 -0.003 0.000 1.341 75 I HN 0.061 nan 8.210 nan 0.000 0.455 76 V N 8.358 128.269 119.914 -0.006 0.000 2.397 76 V HA 0.168 4.288 4.120 0.000 0.000 0.262 76 V C -0.021 176.068 176.094 -0.009 0.000 1.047 76 V CA -0.066 62.229 62.300 -0.009 0.000 1.003 76 V CB 0.932 32.751 31.823 -0.007 0.000 1.037 76 V HN 0.458 nan 8.190 nan 0.000 0.480 77 V N 7.151 127.056 119.914 -0.014 0.000 2.368 77 V HA 0.258 4.378 4.120 0.000 0.000 0.266 77 V C 0.625 176.708 176.094 -0.018 0.000 1.045 77 V CA -0.311 61.981 62.300 -0.015 0.000 0.899 77 V CB 1.158 32.968 31.823 -0.020 0.000 1.006 77 V HN 0.955 nan 8.190 nan 0.000 0.470 78 Q N 4.872 124.665 119.800 -0.011 0.000 2.297 78 Q HA 0.290 4.630 4.340 0.000 0.000 0.265 78 Q C 0.500 176.496 176.000 -0.007 0.000 0.904 78 Q CA -0.152 55.645 55.803 -0.010 0.000 0.969 78 Q CB -0.253 28.482 28.738 -0.006 0.000 1.115 78 Q HN 0.834 nan 8.270 nan 0.000 0.433 79 M N -1.710 117.884 119.600 -0.011 0.000 2.247 79 M HA 0.140 4.620 4.480 0.000 0.000 0.318 79 M C -0.283 176.030 176.300 0.022 0.000 1.054 79 M CA 0.661 55.964 55.300 0.005 0.000 1.117 79 M CB 0.432 33.030 32.600 -0.003 0.000 1.515 79 M HN -0.092 nan 8.290 nan 0.000 0.442 80 T N 1.716 116.303 114.554 0.054 0.000 2.856 80 T HA 0.384 4.734 4.350 0.000 0.000 0.283 80 T C -0.337 174.453 174.700 0.151 0.000 1.008 80 T CA -0.936 61.206 62.100 0.070 0.000 0.997 80 T CB 1.503 70.385 68.868 0.024 0.000 0.992 80 T HN 0.547 nan 8.240 nan 0.000 0.454 81 K N 3.134 123.640 120.400 0.177 0.000 2.174 81 K HA 0.448 4.768 4.320 0.000 0.000 0.275 81 K C -0.916 175.672 176.600 -0.021 0.000 1.015 81 K CA -0.422 55.950 56.287 0.141 0.000 0.933 81 K CB 0.525 33.137 32.500 0.186 0.000 1.025 81 K HN 0.557 nan 8.250 nan 0.000 0.463 82 L N 2.450 123.601 121.223 -0.119 0.000 2.334 82 L HA 0.446 4.786 4.340 0.000 0.000 0.273 82 L C 0.788 177.606 176.870 -0.087 0.000 1.013 82 L CA -0.520 54.262 54.840 -0.096 0.000 0.816 82 L CB 1.869 43.858 42.059 -0.117 0.000 1.278 82 L HN 0.797 nan 8.230 nan 0.000 0.431 83 A N 0.805 123.591 122.820 -0.057 0.000 1.999 83 A HA 0.152 4.472 4.320 0.000 0.000 0.200 83 A C 0.795 178.356 177.584 -0.038 0.000 1.363 83 A CA 0.376 52.387 52.037 -0.044 0.000 0.844 83 A CB 0.531 19.514 19.000 -0.028 0.000 0.954 83 A HN 0.580 nan 8.150 nan 0.000 0.481 84 T N -1.302 113.230 114.554 -0.036 0.000 2.807 84 T HA 0.390 4.740 4.350 0.000 0.000 0.279 84 T C 0.703 175.384 174.700 -0.032 0.000 0.993 84 T CA 0.379 62.462 62.100 -0.027 0.000 0.970 84 T CB 1.419 70.276 68.868 -0.018 0.000 0.950 84 T HN 0.082 nan 8.240 nan 0.000 0.441 85 T N 2.659 117.200 114.554 -0.021 0.000 3.098 85 T HA -0.018 4.332 4.350 0.000 0.000 0.266 85 T C 1.407 176.105 174.700 -0.003 0.000 1.145 85 T CA 1.276 63.368 62.100 -0.014 0.000 1.092 85 T CB -0.186 68.689 68.868 0.012 0.000 0.908 85 T HN 0.775 nan 8.240 nan 0.000 0.526 86 E N 0.170 120.368 120.200 -0.004 0.000 2.482 86 E HA -0.034 4.316 4.350 0.000 0.000 0.196 86 E C 1.606 178.203 176.600 -0.005 0.000 1.047 86 E CA 0.504 56.906 56.400 0.004 0.000 0.869 86 E CB 0.158 29.859 29.700 0.003 0.000 0.836 86 E HN 0.620 nan 8.360 nan 0.000 0.520 87 E N -0.051 120.134 120.200 -0.025 0.000 2.435 87 E HA 0.029 4.379 4.350 0.000 0.000 0.195 87 E C 0.275 176.843 176.600 -0.053 0.000 1.029 87 E CA -0.007 56.371 56.400 -0.036 0.000 0.865 87 E CB 0.326 29.997 29.700 -0.049 0.000 0.833 87 E HN 0.268 nan 8.360 nan 0.000 0.510 88 L N 2.300 123.485 121.223 -0.062 0.000 2.456 88 L HA 0.282 4.622 4.340 0.000 0.000 0.257 88 L C -1.725 175.168 176.870 0.039 0.000 1.162 88 L CA -1.907 52.873 54.840 -0.099 0.000 0.808 88 L CB -0.042 41.907 42.059 -0.183 0.000 1.136 88 L HN -0.042 nan 8.230 nan 0.000 0.466 89 P HA 0.230 nan 4.420 nan 0.000 0.281 89 P C -0.662 176.834 177.300 0.327 0.000 1.281 89 P CA -0.525 62.694 63.100 0.198 0.000 0.811 89 P CB 1.114 32.927 31.700 0.188 0.000 1.154 90 D N -0.885 119.628 120.400 0.188 0.000 2.178 90 D HA -0.057 4.583 4.640 0.000 0.000 0.202 90 D C 0.111 176.435 176.300 0.040 0.000 0.974 90 D CA 1.525 55.596 54.000 0.118 0.000 0.841 90 D CB 0.246 41.082 40.800 0.059 0.000 0.953 90 D HN 0.477 nan 8.370 nan 0.000 0.478 91 E N -1.028 119.225 120.200 0.089 0.000 2.314 91 E HA 0.517 4.867 4.350 0.000 0.000 0.272 91 E C -1.066 175.652 176.600 0.197 0.000 0.884 91 E CA -0.838 55.548 56.400 -0.023 0.000 0.753 91 E CB 2.339 32.110 29.700 0.117 0.000 1.213 91 E HN -0.001 nan 8.360 nan 0.000 0.432 92 F N -1.005 119.072 119.950 0.211 0.000 2.842 92 F HA 0.480 5.006 4.527 -0.000 0.000 0.319 92 F C -1.357 174.498 175.800 0.092 0.000 1.159 92 F CA -1.400 56.726 58.000 0.210 0.000 0.902 92 F CB 0.159 39.227 39.000 0.113 0.000 1.311 92 F HN 0.188 nan 8.300 nan 0.000 0.453 93 V N -0.165 119.951 119.914 0.336 0.000 2.617 93 V HA 0.895 5.015 4.120 0.000 0.000 0.298 93 V C -0.908 175.335 176.094 0.248 0.000 1.048 93 V CA -0.951 61.429 62.300 0.134 0.000 0.964 93 V CB 1.313 33.158 31.823 0.036 0.000 1.004 93 V HN 0.848 nan 8.190 nan 0.000 0.466 94 V N 4.607 124.610 119.914 0.148 0.000 2.376 94 V HA 0.299 4.419 4.120 0.000 0.000 0.287 94 V C 0.070 176.210 176.094 0.077 0.000 1.015 94 V CA -0.515 61.877 62.300 0.153 0.000 0.834 94 V CB 1.519 33.445 31.823 0.170 0.000 1.001 94 V HN 0.794 nan 8.190 nan 0.000 0.428 95 V N 4.183 124.139 119.914 0.070 0.000 2.326 95 V HA 0.083 4.203 4.120 0.000 0.000 0.249 95 V C 0.941 177.061 176.094 0.043 0.000 1.114 95 V CA -0.043 62.284 62.300 0.045 0.000 1.028 95 V CB 0.046 31.894 31.823 0.042 0.000 1.170 95 V HN 0.926 nan 8.190 nan 0.000 0.494 96 T N 4.585 119.159 114.554 0.033 0.000 2.754 96 T HA 0.190 4.540 4.350 0.000 0.000 0.282 96 T C 1.054 175.768 174.700 0.024 0.000 0.923 96 T CA 0.213 62.331 62.100 0.029 0.000 1.164 96 T CB 0.607 69.487 68.868 0.020 0.000 0.873 96 T HN 0.816 nan 8.240 nan 0.000 0.537 97 A N 4.335 127.172 122.820 0.029 0.000 3.004 97 A HA 0.101 4.421 4.320 0.000 0.000 0.254 97 A C 1.152 178.747 177.584 0.017 0.000 1.857 97 A CA -0.016 52.035 52.037 0.024 0.000 1.460 97 A CB -0.445 18.573 19.000 0.031 0.000 0.963 97 A HN 0.610 nan 8.150 nan 0.000 0.624 98 K N 0.000 120.408 120.400 0.013 0.000 2.780 98 K HA 0.000 4.320 4.320 0.000 0.000 0.191 98 K CA 0.000 56.292 56.287 0.009 0.000 0.838 98 K CB 0.000 32.504 32.500 0.007 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543