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 2wrr_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE C 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 0.001 0.000 0.893 2 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 2 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 3 V N 3.541 123.459 119.914 0.007 0.000 1.999 3 V HA -0.485 3.635 4.120 0.000 0.000 0.091 3 V C 2.048 178.151 176.094 0.014 0.000 0.455 3 V CA 2.466 64.774 62.300 0.015 0.000 1.384 3 V CB -1.687 30.145 31.823 0.015 0.000 1.636 3 V HN 0.844 nan 8.190 nan 0.000 0.895 4 K N 0.058 120.455 120.400 -0.005 0.000 2.074 4 K HA -0.094 4.226 4.320 0.000 0.000 0.209 4 K C 1.038 177.596 176.600 -0.071 0.000 1.048 4 K CA 1.587 57.854 56.287 -0.033 0.000 0.926 4 K CB -0.200 32.266 32.500 -0.057 0.000 0.713 4 K HN 0.543 nan 8.250 nan 0.000 0.444 5 M N 1.387 120.970 119.600 -0.028 0.000 2.089 5 M HA -0.205 4.275 4.480 0.000 0.000 0.306 5 M C 1.154 177.533 176.300 0.132 0.000 0.881 5 M CA 1.761 57.092 55.300 0.053 0.000 0.938 5 M CB -0.190 32.462 32.600 0.087 0.000 1.357 5 M HN 0.567 nan 8.290 nan 0.000 0.413 6 H N -1.768 117.305 119.070 0.005 0.000 4.318 6 H HA 0.433 4.989 4.556 0.000 0.000 0.111 6 H C 0.279 175.616 175.328 0.016 0.000 1.240 6 H CA -0.131 55.935 56.048 0.030 0.000 0.981 6 H CB 0.480 30.219 29.762 -0.039 0.000 1.138 6 H HN 0.482 nan 8.280 nan 0.000 0.180 7 V N 0.072 119.861 119.914 -0.209 0.000 5.704 7 V HA 0.304 4.424 4.120 0.000 0.000 0.094 7 V C -0.162 175.786 176.094 -0.244 0.000 0.856 7 V CA -0.713 61.475 62.300 -0.187 0.000 1.342 7 V CB -0.168 31.556 31.823 -0.165 0.000 2.430 7 V HN 0.119 nan 8.190 nan 0.000 0.384 8 K N 2.335 122.566 120.400 -0.281 0.000 2.213 8 K HA 0.298 4.618 4.320 0.000 0.000 0.243 8 K C 0.122 176.597 176.600 -0.208 0.000 1.085 8 K CA 0.208 56.375 56.287 -0.200 0.000 0.818 8 K CB -0.045 32.356 32.500 -0.166 0.000 1.106 8 K HN 0.830 nan 8.250 nan 0.000 0.520 9 K N -2.515 117.816 120.400 -0.114 0.000 1.874 9 K HA 0.343 4.663 4.320 0.000 0.000 0.255 9 K C 0.048 176.623 176.600 -0.042 0.000 0.748 9 K CA -0.657 55.595 56.287 -0.058 0.000 0.571 9 K CB 0.027 32.514 32.500 -0.023 0.000 1.921 9 K HN 0.487 nan 8.250 nan 0.000 0.615 10 G N 2.011 110.798 108.800 -0.022 0.000 3.003 10 G HA2 0.328 4.288 3.960 0.000 0.000 0.266 10 G HA3 0.328 4.288 3.960 0.000 0.000 0.266 10 G C -1.050 173.837 174.900 -0.021 0.000 0.755 10 G CA 0.600 45.688 45.100 -0.020 0.000 2.061 10 G HN 0.597 nan 8.290 nan 0.000 0.599 11 D N -1.518 118.865 120.400 -0.028 0.000 2.683 11 D HA 0.249 4.889 4.640 0.000 0.000 0.246 11 D C -0.151 176.132 176.300 -0.028 0.000 1.238 11 D CA -0.720 53.266 54.000 -0.025 0.000 0.759 11 D CB -0.004 40.782 40.800 -0.022 0.000 1.349 11 D HN -0.072 nan 8.370 nan 0.000 0.426 12 T N 0.055 114.597 114.554 -0.021 0.000 2.908 12 T HA 0.380 4.730 4.350 0.000 0.000 0.325 12 T C 0.262 174.949 174.700 -0.023 0.000 1.092 12 T CA 0.461 62.549 62.100 -0.020 0.000 1.125 12 T CB 1.002 69.863 68.868 -0.013 0.000 1.016 12 T HN 0.493 nan 8.240 nan 0.000 0.550 13 V N 2.648 122.550 119.914 -0.020 0.000 6.049 13 V HA 0.852 4.972 4.120 0.000 0.000 0.066 13 V C -1.737 174.352 176.094 -0.009 0.000 0.830 13 V CA -0.092 62.196 62.300 -0.020 0.000 1.223 13 V CB 0.870 32.673 31.823 -0.033 0.000 2.267 13 V HN 0.805 nan 8.190 nan 0.000 0.464 14 L N -0.442 120.778 121.223 -0.004 0.000 3.089 14 L HA 0.578 4.918 4.340 0.000 0.000 0.235 14 L C -1.898 174.983 176.870 0.018 0.000 0.991 14 L CA -0.073 54.773 54.840 0.010 0.000 1.052 14 L CB 0.937 43.003 42.059 0.010 0.000 1.489 14 L HN 0.394 nan 8.230 nan 0.000 0.414 15 V N 1.369 121.305 119.914 0.038 0.000 2.815 15 V HA 0.968 5.088 4.120 0.000 0.000 0.314 15 V C 0.505 176.635 176.094 0.060 0.000 1.064 15 V CA 0.237 62.572 62.300 0.057 0.000 0.952 15 V CB 1.306 33.186 31.823 0.095 0.000 1.020 15 V HN 1.121 nan 8.190 nan 0.000 0.439 16 A N 0.843 123.700 122.820 0.062 0.000 2.704 16 A HA 0.326 4.646 4.320 0.000 0.000 0.260 16 A C 1.490 179.105 177.584 0.052 0.000 1.144 16 A CA 0.587 52.653 52.037 0.048 0.000 0.985 16 A CB -0.056 18.963 19.000 0.033 0.000 1.256 16 A HN 0.991 nan 8.150 nan 0.000 0.598 17 S N 0.339 116.086 115.700 0.078 0.000 2.298 17 S HA 0.170 4.641 4.470 0.000 0.000 0.261 17 S C 1.580 176.219 174.600 0.065 0.000 1.347 17 S CA 1.659 59.909 58.200 0.083 0.000 2.316 17 S CB -0.957 62.322 63.200 0.132 0.000 0.678 17 S HN 1.064 nan 8.310 nan 0.000 0.358 18 G N 0.371 109.223 108.800 0.086 0.000 2.531 18 G HA2 0.274 4.234 3.960 0.000 0.000 0.210 18 G HA3 0.274 4.234 3.960 0.000 0.000 0.210 18 G C 1.059 175.938 174.900 -0.035 0.000 1.547 18 G CA -0.123 44.998 45.100 0.035 0.000 0.740 18 G HN 0.543 nan 8.290 nan 0.000 0.611 19 K N -0.211 120.140 120.400 -0.083 0.000 2.486 19 K HA 0.162 4.482 4.320 0.000 0.000 0.194 19 K C -0.379 175.691 176.600 -0.884 0.000 1.033 19 K CA 0.509 56.528 56.287 -0.445 0.000 1.004 19 K CB 0.076 32.270 32.500 -0.511 0.000 0.798 19 K HN 0.450 nan 8.250 nan 0.000 0.495 20 Y N 0.153 120.460 120.300 0.012 0.000 2.555 20 Y HA 0.209 4.759 4.550 0.000 0.000 0.317 20 Y C 0.281 176.187 175.900 0.010 0.000 0.928 20 Y CA -0.791 57.316 58.100 0.011 0.000 1.116 20 Y CB 0.542 39.010 38.460 0.013 0.000 1.169 20 Y HN -0.184 nan 8.280 nan 0.000 0.627 21 K N 1.514 121.942 120.400 0.047 0.000 2.745 21 K HA 0.405 4.725 4.320 0.000 0.000 0.223 21 K C 0.427 177.045 176.600 0.030 0.000 1.057 21 K CA 0.197 56.507 56.287 0.039 0.000 1.217 21 K CB -0.441 32.065 32.500 0.010 0.000 0.993 21 K HN 0.644 nan 8.250 nan 0.000 0.478 22 G N 1.722 110.551 108.800 0.047 0.000 4.024 22 G HA2 0.094 4.054 3.960 0.000 0.000 0.237 22 G HA3 0.094 4.054 3.960 0.000 0.000 0.237 22 G C -1.288 173.641 174.900 0.049 0.000 3.869 22 G CA -0.719 44.403 45.100 0.035 0.000 0.560 22 G HN 0.034 nan 8.290 nan 0.000 0.230 23 R N 0.065 120.606 120.500 0.067 0.000 2.584 23 R HA 0.576 4.916 4.340 0.000 0.000 0.276 23 R C -1.140 175.189 176.300 0.048 0.000 1.046 23 R CA -0.732 55.410 56.100 0.070 0.000 0.906 23 R CB 2.310 32.683 30.300 0.123 0.000 1.215 23 R HN 0.181 nan 8.270 nan 0.000 0.449 24 V N 1.633 121.566 119.914 0.032 0.000 2.313 24 V HA 0.541 4.661 4.120 0.000 0.000 0.278 24 V C 0.719 176.820 176.094 0.011 0.000 1.017 24 V CA -0.752 61.559 62.300 0.018 0.000 0.823 24 V CB 1.334 33.164 31.823 0.012 0.000 1.010 24 V HN 0.870 nan 8.190 nan 0.000 0.443 25 G N 3.101 111.903 108.800 0.004 0.000 2.491 25 G HA2 0.526 4.486 3.960 0.000 0.000 0.327 25 G HA3 0.526 4.486 3.960 0.000 0.000 0.327 25 G C -0.283 174.610 174.900 -0.011 0.000 1.189 25 G CA -0.567 44.529 45.100 -0.006 0.000 0.956 25 G HN 0.598 nan 8.290 nan 0.000 0.491 26 K N -0.849 119.543 120.400 -0.013 0.000 2.916 26 K HA 0.330 4.650 4.320 0.000 0.000 0.320 26 K C 0.838 177.426 176.600 -0.021 0.000 1.032 26 K CA -0.604 55.675 56.287 -0.015 0.000 1.074 26 K CB 0.054 32.546 32.500 -0.013 0.000 1.192 26 K HN 0.195 nan 8.250 nan 0.000 0.468 27 V N 1.552 121.454 119.914 -0.020 0.000 3.239 27 V HA -0.179 3.941 4.120 0.000 0.000 0.297 27 V C 0.881 176.957 176.094 -0.030 0.000 1.206 27 V CA 1.104 63.389 62.300 -0.024 0.000 1.325 27 V CB 0.264 32.075 31.823 -0.020 0.000 0.981 27 V HN 0.738 nan 8.190 nan 0.000 0.513 28 K N 0.362 120.741 120.400 -0.035 0.000 2.374 28 K HA 0.235 4.555 4.320 0.000 0.000 0.202 28 K C -0.033 176.546 176.600 -0.035 0.000 1.040 28 K CA -0.121 56.142 56.287 -0.040 0.000 1.085 28 K CB 0.327 32.795 32.500 -0.052 0.000 0.873 28 K HN 0.679 nan 8.250 nan 0.000 0.539 29 E N 1.196 121.380 120.200 -0.027 0.000 2.246 29 E HA -0.168 4.182 4.350 0.000 0.000 0.173 29 E C -0.486 176.100 176.600 -0.024 0.000 1.532 29 E CA 0.301 56.687 56.400 -0.023 0.000 0.672 29 E CB -1.843 27.842 29.700 -0.024 0.000 1.078 29 E HN 0.046 nan 8.360 nan 0.000 0.338 30 V N 2.019 121.925 119.914 -0.014 0.000 2.928 30 V HA -0.154 3.966 4.120 0.000 0.000 0.307 30 V C 1.851 177.927 176.094 -0.030 0.000 1.105 30 V CA 0.031 62.329 62.300 -0.003 0.000 1.223 30 V CB 0.449 32.313 31.823 0.068 0.000 0.930 30 V HN 0.423 nan 8.190 nan 0.000 0.499 31 L N 4.584 125.770 121.223 -0.061 0.000 2.051 31 L HA 0.114 4.454 4.340 0.000 0.000 0.202 31 L C 0.031 176.854 176.870 -0.078 0.000 1.097 31 L CA 1.935 56.734 54.840 -0.067 0.000 0.762 31 L CB -1.938 40.079 42.059 -0.069 0.000 0.913 31 L HN 0.674 nan 8.230 nan 0.000 0.447 32 P HA 0.156 nan 4.420 nan 0.000 0.278 32 P C 0.927 178.162 177.300 -0.108 0.000 1.502 32 P CA 0.039 63.002 63.100 -0.230 0.000 1.114 32 P CB 0.620 32.054 31.700 -0.442 0.000 1.541 33 K N 1.566 121.936 120.400 -0.049 0.000 1.971 33 K HA -0.143 4.177 4.320 0.000 0.000 0.221 33 K C 1.682 178.304 176.600 0.036 0.000 1.050 33 K CA 1.703 57.989 56.287 -0.001 0.000 0.967 33 K CB -0.252 32.242 32.500 -0.010 0.000 0.733 33 K HN 0.156 nan 8.250 nan 0.000 0.445 34 K N -0.117 120.293 120.400 0.017 0.000 2.585 34 K HA -0.124 4.196 4.320 0.000 0.000 0.194 34 K C -0.437 176.212 176.600 0.082 0.000 1.037 34 K CA 0.316 56.623 56.287 0.035 0.000 0.964 34 K CB -0.284 32.222 32.500 0.011 0.000 0.787 34 K HN 0.234 nan 8.250 nan 0.000 0.488 35 Y N -0.529 119.704 120.300 -0.112 0.000 3.004 35 Y HA -0.354 4.196 4.550 -0.000 0.000 0.160 35 Y C -0.160 175.623 175.900 -0.196 0.000 1.739 35 Y CA 0.193 58.189 58.100 -0.174 0.000 0.959 35 Y CB -1.361 36.973 38.460 -0.209 0.000 1.460 35 Y HN 0.250 nan 8.280 nan 0.000 0.385 36 A N 0.301 123.007 122.820 -0.191 0.000 2.985 36 A HA 0.963 5.283 4.320 0.000 0.000 0.248 36 A C 0.250 177.770 177.584 -0.106 0.000 1.195 36 A CA 0.116 52.075 52.037 -0.130 0.000 0.798 36 A CB 0.875 19.838 19.000 -0.062 0.000 1.376 36 A HN 1.129 nan 8.150 nan 0.000 0.574 37 V N -4.676 115.197 119.914 -0.068 0.000 6.115 37 V HA 0.750 4.870 4.120 0.000 0.000 0.076 37 V C 0.511 176.575 176.094 -0.050 0.000 0.976 37 V CA 0.637 62.904 62.300 -0.056 0.000 1.228 37 V CB 0.501 32.291 31.823 -0.055 0.000 2.358 37 V HN 1.692 nan 8.190 nan 0.000 0.383 38 I N -2.361 118.176 120.570 -0.055 0.000 4.214 38 I HA 0.074 4.244 4.170 0.000 0.000 0.340 38 I C 0.736 176.813 176.117 -0.067 0.000 0.542 38 I CA 1.178 62.443 61.300 -0.058 0.000 1.332 38 I CB -0.570 37.403 38.000 -0.046 0.000 3.575 38 I HN 0.825 nan 8.210 nan 0.000 1.043 39 V N 1.348 121.226 119.914 -0.060 0.000 0.691 39 V HA -0.404 3.716 4.120 0.000 0.000 0.092 39 V C 1.398 177.461 176.094 -0.052 0.000 0.774 39 V CA 2.247 64.514 62.300 -0.056 0.000 3.098 39 V CB -1.123 30.657 31.823 -0.073 0.000 0.184 39 V HN 0.569 nan 8.190 nan 0.000 0.074 40 E N -0.144 120.023 120.200 -0.055 0.000 2.673 40 E HA 0.260 4.610 4.350 0.000 0.000 0.215 40 E C 0.527 177.098 176.600 -0.049 0.000 0.935 40 E CA 0.800 57.176 56.400 -0.041 0.000 1.341 40 E CB 1.243 30.931 29.700 -0.021 0.000 1.277 40 E HN 0.844 nan 8.360 nan 0.000 0.667 41 G N 0.641 109.390 108.800 -0.084 0.000 2.695 41 G HA2 0.445 4.405 3.960 0.000 0.000 0.213 41 G HA3 0.445 4.405 3.960 0.000 0.000 0.213 41 G C 0.090 174.821 174.900 -0.281 0.000 1.406 41 G CA 0.006 45.038 45.100 -0.113 0.000 1.049 41 G HN -0.048 nan 8.290 nan 0.000 0.573 42 V N 0.489 120.013 119.914 -0.650 0.000 3.726 42 V HA -0.124 3.996 4.120 0.000 0.000 0.523 42 V C -0.315 175.646 176.094 -0.223 0.000 0.682 42 V CA 1.337 63.210 62.300 -0.711 0.000 2.072 42 V CB -1.743 29.678 31.823 -0.670 0.000 2.478 42 V HN 1.773 nan 8.190 nan 0.000 0.514 43 N N 2.505 121.161 118.700 -0.073 0.000 3.322 43 N HA 0.816 5.556 4.740 0.000 0.000 0.233 43 N C -1.662 173.864 175.510 0.027 0.000 1.399 43 N CA -1.006 52.032 53.050 -0.020 0.000 0.894 43 N CB 1.404 39.885 38.487 -0.010 0.000 1.440 43 N HN 0.451 nan 8.380 nan 0.000 0.503 44 I N -0.141 120.438 120.570 0.015 0.000 2.802 44 I HA 0.404 4.574 4.170 0.000 0.000 0.298 44 I C -0.898 175.229 176.117 0.017 0.000 1.176 44 I CA -0.916 60.401 61.300 0.029 0.000 1.025 44 I CB 2.505 40.522 38.000 0.027 0.000 1.243 44 I HN 0.488 nan 8.210 nan 0.000 0.424 45 V N 5.443 125.379 119.914 0.038 0.000 2.389 45 V HA 0.268 4.388 4.120 0.000 0.000 0.264 45 V C 0.923 177.018 176.094 0.003 0.000 1.049 45 V CA -0.613 61.710 62.300 0.039 0.000 0.932 45 V CB 0.248 32.144 31.823 0.122 0.000 1.011 45 V HN 0.622 nan 8.190 nan 0.000 0.475 46 K N 3.675 124.005 120.400 -0.117 0.000 2.410 46 K HA 0.259 4.579 4.320 0.000 0.000 0.259 46 K C -0.262 176.150 176.600 -0.312 0.000 1.099 46 K CA -0.027 56.147 56.287 -0.190 0.000 0.844 46 K CB 0.207 32.567 32.500 -0.234 0.000 1.096 46 K HN 0.554 nan 8.250 nan 0.000 0.504 47 K N -0.229 119.973 120.400 -0.330 0.000 2.762 47 K HA 0.398 4.718 4.320 0.000 0.000 0.272 47 K C -1.577 174.917 176.600 -0.178 0.000 1.093 47 K CA -0.324 55.847 56.287 -0.192 0.000 1.048 47 K CB 1.927 34.493 32.500 0.110 0.000 1.304 47 K HN 0.569 nan 8.250 nan 0.000 0.511 48 A N 1.074 123.722 122.820 -0.287 0.000 2.556 48 A HA 0.688 5.008 4.320 0.000 0.000 0.294 48 A C -0.135 177.456 177.584 0.012 0.000 1.091 48 A CA -0.720 51.251 52.037 -0.110 0.000 0.704 48 A CB 1.358 20.265 19.000 -0.154 0.000 1.300 48 A HN 0.294 nan 8.150 nan 0.000 0.406 49 V N 0.342 120.274 119.914 0.030 0.000 3.346 49 V HA 0.415 4.535 4.120 0.000 0.000 0.309 49 V C 0.133 176.250 176.094 0.038 0.000 1.457 49 V CA -0.098 62.236 62.300 0.058 0.000 1.069 49 V CB -0.734 31.123 31.823 0.056 0.000 0.944 49 V HN 0.889 nan 8.190 nan 0.000 0.449 50 R N 0.019 120.531 120.500 0.019 0.000 1.245 50 R HA -0.103 4.237 4.340 0.000 0.000 0.421 50 R C 0.537 176.846 176.300 0.015 0.000 1.297 50 R CA 0.609 56.722 56.100 0.021 0.000 0.855 50 R CB -1.310 29.014 30.300 0.041 0.000 2.846 50 R HN 0.132 nan 8.270 nan 0.000 0.507 51 V N 2.509 122.427 119.914 0.007 0.000 2.254 51 V HA -0.297 3.823 4.120 0.000 0.000 0.242 51 V C 1.410 177.506 176.094 0.003 0.000 1.024 51 V CA 2.486 64.787 62.300 0.003 0.000 1.009 51 V CB -0.485 31.337 31.823 -0.001 0.000 0.653 51 V HN 0.934 nan 8.190 nan 0.000 0.474 52 S N -0.652 115.048 115.700 -0.001 0.000 2.080 52 S HA 0.437 4.907 4.470 0.000 0.000 0.162 52 S C -2.298 172.296 174.600 -0.011 0.000 1.618 52 S CA -1.260 56.935 58.200 -0.008 0.000 1.200 52 S CB 0.476 63.666 63.200 -0.017 0.000 1.135 52 S HN 0.403 nan 8.310 nan 0.000 0.455 53 P HA -0.170 nan 4.420 nan 0.000 0.055 53 P C -0.089 177.209 177.300 -0.003 0.000 0.646 53 P CA 0.828 63.943 63.100 0.025 0.000 1.019 53 P CB -0.436 31.283 31.700 0.032 0.000 1.716 54 K N 2.264 122.624 120.400 -0.066 0.000 2.237 54 K HA 0.075 4.395 4.320 0.000 0.000 0.270 54 K C -0.043 176.481 176.600 -0.127 0.000 1.015 54 K CA -0.587 55.555 56.287 -0.241 0.000 0.949 54 K CB 0.113 32.326 32.500 -0.479 0.000 0.976 54 K HN 0.218 nan 8.250 nan 0.000 0.472 55 Y N 0.482 120.783 120.300 0.002 0.000 2.915 55 Y HA -0.260 4.290 4.550 0.000 0.000 0.172 55 Y C -2.129 173.774 175.900 0.005 0.000 1.611 55 Y CA -0.726 57.376 58.100 0.003 0.000 0.967 55 Y CB -2.832 35.630 38.460 0.002 0.000 1.533 55 Y HN 0.810 nan 8.280 nan 0.000 0.340 56 P HA -0.319 nan 4.420 nan 0.000 0.259 56 P C 0.705 178.062 177.300 0.095 0.000 1.200 56 P CA 1.688 64.845 63.100 0.095 0.000 1.233 56 P CB 0.172 31.915 31.700 0.072 0.000 0.678 57 Q N -0.660 119.182 119.800 0.071 0.000 2.579 57 Q HA -0.110 4.230 4.340 0.000 0.000 0.390 57 Q C 1.303 177.342 176.000 0.065 0.000 1.327 57 Q CA 1.771 57.613 55.803 0.065 0.000 1.085 57 Q CB -0.379 28.393 28.738 0.057 0.000 1.226 57 Q HN 0.648 nan 8.270 nan 0.000 0.471 58 G N -0.008 108.827 108.800 0.058 0.000 2.495 58 G HA2 0.533 4.493 3.960 0.000 0.000 0.219 58 G HA3 0.533 4.493 3.960 0.000 0.000 0.219 58 G C 0.299 175.221 174.900 0.036 0.000 1.875 58 G CA 0.817 45.938 45.100 0.034 0.000 0.757 58 G HN 1.012 nan 8.290 nan 0.000 0.682 59 G N -1.434 107.403 108.800 0.061 0.000 2.280 59 G HA2 0.271 4.231 3.960 0.000 0.000 0.277 59 G HA3 0.271 4.231 3.960 0.000 0.000 0.277 59 G C -1.604 173.364 174.900 0.114 0.000 1.288 59 G CA -0.530 44.667 45.100 0.161 0.000 1.075 59 G HN 0.713 nan 8.290 nan 0.000 0.480 60 F N 0.664 120.616 119.950 0.003 0.000 2.902 60 F HA 0.718 5.245 4.527 -0.000 0.000 0.368 60 F C 0.784 176.585 175.800 0.002 0.000 1.202 60 F CA -0.463 57.539 58.000 0.004 0.000 1.109 60 F CB 1.166 40.169 39.000 0.005 0.000 1.418 60 F HN 0.494 nan 8.300 nan 0.000 0.527 61 I N -0.665 119.934 120.570 0.048 0.000 3.585 61 I HA 0.083 4.253 4.170 0.000 0.000 0.267 61 I C -0.210 175.901 176.117 -0.010 0.000 1.059 61 I CA -0.167 61.155 61.300 0.037 0.000 1.431 61 I CB 0.300 38.314 38.000 0.023 0.000 1.925 61 I HN 0.316 nan 8.210 nan 0.000 0.370 62 E N 1.187 121.357 120.200 -0.050 0.000 7.529 62 E HA -0.113 4.237 4.350 0.000 0.000 0.329 62 E C -0.532 176.045 176.600 -0.039 0.000 1.435 62 E CA 0.719 57.081 56.400 -0.064 0.000 2.539 62 E CB -0.418 29.236 29.700 -0.077 0.000 1.488 62 E HN 0.281 nan 8.360 nan 0.000 0.448 63 K N 0.255 120.630 120.400 -0.041 0.000 2.280 63 K HA 0.472 4.792 4.320 0.000 0.000 0.234 63 K C 0.358 176.939 176.600 -0.032 0.000 1.028 63 K CA -0.495 55.772 56.287 -0.033 0.000 0.882 63 K CB 0.868 33.347 32.500 -0.035 0.000 1.194 63 K HN 0.399 nan 8.250 nan 0.000 0.458 64 E N -0.073 120.105 120.200 -0.036 0.000 4.521 64 E HA 0.266 4.616 4.350 0.000 0.000 0.562 64 E C -0.846 175.722 176.600 -0.054 0.000 1.127 64 E CA 0.109 56.480 56.400 -0.048 0.000 3.733 64 E CB 0.128 29.796 29.700 -0.055 0.000 1.950 64 E HN 0.525 nan 8.360 nan 0.000 0.434 65 A N 0.435 123.212 122.820 -0.072 0.000 2.540 65 A HA 0.331 4.651 4.320 0.000 0.000 0.315 65 A C -2.742 174.793 177.584 -0.082 0.000 1.037 65 A CA -1.106 50.891 52.037 -0.067 0.000 0.940 65 A CB 0.211 19.175 19.000 -0.061 0.000 1.262 65 A HN 0.151 nan 8.150 nan 0.000 0.377 66 P HA 0.483 nan 4.420 nan 0.000 0.279 66 P C 0.042 177.314 177.300 -0.046 0.000 1.278 66 P CA 0.083 63.153 63.100 -0.051 0.000 0.846 66 P CB 0.361 32.040 31.700 -0.034 0.000 1.218 67 L N -3.796 117.413 121.223 -0.023 0.000 3.140 67 L HA 0.304 4.644 4.340 0.000 0.000 0.297 67 L C -1.234 175.668 176.870 0.053 0.000 0.958 67 L CA -0.750 54.103 54.840 0.022 0.000 1.030 67 L CB 1.217 43.277 42.059 0.002 0.000 1.612 67 L HN 0.323 nan 8.230 nan 0.000 0.363 68 H N 0.691 119.787 119.070 0.044 0.000 2.562 68 H HA 0.434 4.990 4.556 0.000 0.000 0.314 68 H C 0.415 175.781 175.328 0.062 0.000 1.079 68 H CA 0.590 56.690 56.048 0.087 0.000 1.349 68 H CB 2.162 31.991 29.762 0.111 0.000 1.432 68 H HN 0.734 nan 8.280 nan 0.000 0.479 69 A N 3.466 126.283 122.820 -0.005 0.000 2.225 69 A HA -0.130 4.190 4.320 0.000 0.000 0.215 69 A C 2.221 179.929 177.584 0.207 0.000 1.164 69 A CA 1.471 53.522 52.037 0.023 0.000 0.710 69 A CB -0.175 18.750 19.000 -0.125 0.000 0.780 69 A HN 0.612 nan 8.150 nan 0.000 0.473 70 S N -0.739 115.291 115.700 0.550 0.000 2.501 70 S HA 0.061 4.531 4.470 0.000 0.000 0.220 70 S C 1.006 175.698 174.600 0.155 0.000 0.997 70 S CA 0.226 58.622 58.200 0.327 0.000 0.919 70 S CB -0.179 63.160 63.200 0.232 0.000 0.778 70 S HN 0.532 nan 8.310 nan 0.000 0.523 71 K N 2.218 122.718 120.400 0.167 0.000 3.127 71 K HA 0.294 4.614 4.320 0.000 0.000 0.236 71 K C -0.849 175.794 176.600 0.072 0.000 1.271 71 K CA -0.262 56.083 56.287 0.096 0.000 1.224 71 K CB 0.724 33.285 32.500 0.102 0.000 1.482 71 K HN 0.332 nan 8.250 nan 0.000 0.435 72 V N -2.436 117.509 119.914 0.052 0.000 2.969 72 V HA 0.516 4.636 4.120 0.000 0.000 0.304 72 V C -1.207 174.893 176.094 0.010 0.000 1.192 72 V CA -1.270 61.044 62.300 0.023 0.000 0.962 72 V CB 2.165 33.986 31.823 -0.003 0.000 1.045 72 V HN 0.162 nan 8.190 nan 0.000 0.428 73 R N 4.050 124.554 120.500 0.006 0.000 2.343 73 R HA 0.563 4.903 4.340 0.000 0.000 0.320 73 R C -2.509 173.786 176.300 -0.009 0.000 0.956 73 R CA -2.064 54.037 56.100 0.002 0.000 0.836 73 R CB 2.392 32.697 30.300 0.008 0.000 1.151 73 R HN 0.608 nan 8.270 nan 0.000 0.450 74 P HA 0.056 nan 4.420 nan 0.000 0.304 74 P C -0.088 177.204 177.300 -0.014 0.000 1.332 74 P CA 0.009 63.095 63.100 -0.023 0.000 0.807 74 P CB 0.687 32.373 31.700 -0.024 0.000 1.545 75 I N -4.285 116.278 120.570 -0.013 0.000 2.600 75 I HA 0.354 4.524 4.170 0.000 0.000 0.309 75 I C -1.812 174.301 176.117 -0.007 0.000 1.966 75 I CA 0.063 61.358 61.300 -0.008 0.000 0.925 75 I CB 1.493 39.488 38.000 -0.007 0.000 1.481 75 I HN 0.722 nan 8.210 nan 0.000 0.652 76 C N 3.750 123.048 119.300 -0.004 0.000 1.507 76 C HA 0.110 4.570 4.460 0.000 0.000 0.168 76 C C -2.613 172.376 174.990 -0.001 0.000 0.610 76 C CA -0.635 58.381 59.018 -0.003 0.000 0.746 76 C CB -0.298 27.440 27.740 -0.003 0.000 2.640 76 C HN 0.802 nan 8.230 nan 0.000 0.851 77 P HA -0.043 nan 4.420 nan 0.000 0.016 77 P C 0.185 177.485 177.300 0.001 0.000 0.560 77 P CA 2.440 65.540 63.100 0.000 0.000 1.031 77 P CB -0.606 31.095 31.700 0.000 0.000 1.898 78 A N -1.962 120.859 122.820 0.001 0.000 3.790 78 A HA 0.367 4.687 4.320 0.000 0.000 0.080 78 A C 0.492 178.077 177.584 0.002 0.000 1.311 78 A CA 0.108 52.146 52.037 0.002 0.000 1.501 78 A CB -0.671 18.330 19.000 0.002 0.000 1.478 78 A HN 0.450 nan 8.150 nan 0.000 0.670 79 C N -2.223 117.078 119.300 0.002 0.000 4.104 79 C HA 0.745 5.205 4.460 0.000 0.000 0.150 79 C C 2.090 177.081 174.990 0.002 0.000 3.163 79 C CA 1.100 60.120 59.018 0.003 0.000 1.743 79 C CB 0.404 28.146 27.740 0.004 0.000 3.735 79 C HN 2.195 nan 8.230 nan 0.000 0.447 80 G N 0.516 109.318 108.800 0.003 0.000 2.776 80 G HA2 0.057 4.017 3.960 0.000 0.000 0.209 80 G HA3 0.057 4.017 3.960 0.000 0.000 0.209 80 G C 0.667 175.567 174.900 0.001 0.000 1.145 80 G CA 0.282 45.384 45.100 0.002 0.000 0.791 80 G HN 0.935 nan 8.290 nan 0.000 0.530 81 K N 1.461 121.861 120.400 0.001 0.000 2.419 81 K HA -0.088 4.232 4.320 0.000 0.000 0.258 81 K C -1.824 174.776 176.600 -0.001 0.000 1.089 81 K CA -0.574 55.714 56.287 0.001 0.000 1.180 81 K CB 0.346 32.847 32.500 0.001 0.000 0.778 81 K HN 0.087 nan 8.250 nan 0.000 0.492 82 P HA -0.091 nan 4.420 nan 0.000 0.276 82 P C -0.604 176.695 177.300 -0.001 0.000 1.264 82 P CA -0.018 63.082 63.100 0.001 0.000 0.815 82 P CB 0.408 32.112 31.700 0.006 0.000 1.121 83 T N -0.685 113.868 114.554 -0.002 0.000 2.912 83 T HA 0.357 4.707 4.350 0.000 0.000 0.326 83 T C 0.024 174.726 174.700 0.004 0.000 1.080 83 T CA -0.668 61.431 62.100 -0.002 0.000 1.000 83 T CB -0.119 68.744 68.868 -0.008 0.000 1.008 83 T HN 0.164 nan 8.240 nan 0.000 0.473 84 R N 2.830 123.333 120.500 0.005 0.000 2.696 84 R HA 0.809 5.149 4.340 0.000 0.000 0.218 84 R C -0.582 175.723 176.300 0.009 0.000 1.202 84 R CA -0.559 55.546 56.100 0.008 0.000 1.043 84 R CB 0.445 30.750 30.300 0.008 0.000 1.292 84 R HN 0.524 nan 8.270 nan 0.000 0.521 85 V N -0.853 119.068 119.914 0.010 0.000 3.232 85 V HA 0.481 4.601 4.120 0.000 0.000 0.303 85 V C -0.803 175.300 176.094 0.015 0.000 1.311 85 V CA -0.952 61.355 62.300 0.012 0.000 1.061 85 V CB 2.021 33.851 31.823 0.012 0.000 1.085 85 V HN 0.728 nan 8.190 nan 0.000 0.447 86 R N 0.426 120.937 120.500 0.018 0.000 3.018 86 R HA 0.611 4.951 4.340 0.000 0.000 0.243 86 R C 0.218 176.535 176.300 0.028 0.000 1.315 86 R CA -0.128 55.987 56.100 0.025 0.000 1.039 86 R CB 1.982 32.300 30.300 0.031 0.000 1.315 86 R HN 0.874 nan 8.270 nan 0.000 0.492 87 K N -0.357 120.067 120.400 0.041 0.000 2.504 87 K HA 0.260 4.580 4.320 0.000 0.000 0.203 87 K C -0.046 176.604 176.600 0.083 0.000 1.350 87 K CA -0.138 56.175 56.287 0.044 0.000 0.953 87 K CB 0.499 33.010 32.500 0.018 0.000 1.243 87 K HN 0.403 nan 8.250 nan 0.000 0.534 88 K N -0.154 120.320 120.400 0.123 0.000 3.130 88 K HA -0.224 4.096 4.320 0.000 0.000 0.282 88 K C -0.332 176.447 176.600 0.299 0.000 1.145 88 K CA 1.046 57.429 56.287 0.160 0.000 0.831 88 K CB -2.118 30.435 32.500 0.088 0.000 1.226 88 K HN 0.443 nan 8.250 nan 0.000 0.478 89 F N -3.428 116.523 119.950 0.001 0.000 2.498 89 F HA -0.315 4.212 4.527 -0.000 0.000 0.563 89 F C 0.496 176.296 175.800 0.001 0.000 0.514 89 F CA 1.853 59.854 58.000 0.001 0.000 1.189 89 F CB -0.716 38.284 39.000 0.001 0.000 1.924 89 F HN 0.249 nan 8.300 nan 0.000 0.261 90 L N -3.857 117.456 121.223 0.149 0.000 2.977 90 L HA 0.619 4.959 4.340 0.000 0.000 0.338 90 L C -0.239 176.664 176.870 0.056 0.000 1.291 90 L CA -0.362 54.525 54.840 0.078 0.000 0.747 90 L CB 0.723 42.836 42.059 0.089 0.000 1.160 90 L HN -0.017 nan 8.230 nan 0.000 0.567 91 E N 1.013 121.242 120.200 0.049 0.000 2.269 91 E HA 0.430 4.780 4.350 0.000 0.000 0.243 91 E C -1.253 175.363 176.600 0.027 0.000 1.114 91 E CA -0.481 55.941 56.400 0.036 0.000 0.896 91 E CB 1.816 31.541 29.700 0.041 0.000 1.811 91 E HN 0.261 nan 8.360 nan 0.000 0.472 92 N N -0.509 118.205 118.700 0.024 0.000 2.471 92 N HA 0.171 4.911 4.740 0.000 0.000 0.253 92 N C -0.679 174.842 175.510 0.017 0.000 1.451 92 N CA 0.397 53.458 53.050 0.019 0.000 1.068 92 N CB 0.405 38.900 38.487 0.014 0.000 1.396 92 N HN 0.434 nan 8.380 nan 0.000 0.524 93 G N 0.957 109.769 108.800 0.019 0.000 2.594 93 G HA2 0.242 4.202 3.960 0.000 0.000 0.243 93 G HA3 0.242 4.202 3.960 0.000 0.000 0.243 93 G C -0.157 174.751 174.900 0.013 0.000 1.229 93 G CA -0.376 44.733 45.100 0.015 0.000 0.843 93 G HN 0.449 nan 8.290 nan 0.000 0.578 94 K N -0.119 120.286 120.400 0.009 0.000 2.172 94 K HA 0.590 4.910 4.320 0.000 0.000 0.276 94 K C -0.493 176.110 176.600 0.005 0.000 1.013 94 K CA -0.798 55.493 56.287 0.007 0.000 0.913 94 K CB 1.701 34.203 32.500 0.002 0.000 1.055 94 K HN 0.407 nan 8.250 nan 0.000 0.461 95 K N 4.912 125.316 120.400 0.006 0.000 2.565 95 K HA 0.240 4.560 4.320 0.000 0.000 0.249 95 K C -0.235 176.368 176.600 0.005 0.000 0.958 95 K CA -0.888 55.402 56.287 0.006 0.000 0.806 95 K CB 1.056 33.561 32.500 0.009 0.000 1.194 95 K HN 0.860 nan 8.250 nan 0.000 0.434 96 I N 0.987 121.558 120.570 0.002 0.000 2.892 96 I HA 0.119 4.289 4.170 0.000 0.000 0.287 96 I C 0.320 176.439 176.117 0.004 0.000 1.205 96 I CA -0.573 60.728 61.300 0.002 0.000 1.409 96 I CB 0.309 38.309 38.000 -0.000 0.000 1.367 96 I HN 0.660 nan 8.210 nan 0.000 0.597 97 R N 3.934 124.436 120.500 0.005 0.000 2.480 97 R HA 0.265 4.605 4.340 0.000 0.000 0.303 97 R C -0.170 176.133 176.300 0.005 0.000 0.985 97 R CA -0.484 55.620 56.100 0.006 0.000 1.051 97 R CB 0.270 30.574 30.300 0.006 0.000 0.935 97 R HN 0.594 nan 8.270 nan 0.000 0.410 98 V N 2.702 122.620 119.914 0.006 0.000 6.016 98 V HA -0.330 3.790 4.120 0.000 0.000 0.265 98 V C 0.134 176.231 176.094 0.004 0.000 0.621 98 V CA 1.406 63.710 62.300 0.005 0.000 0.592 98 V CB -2.195 29.631 31.823 0.005 0.000 0.298 98 V HN 1.086 nan 8.190 nan 0.000 0.615 99 C N 0.449 119.752 119.300 0.005 0.000 3.127 99 C HA 0.665 5.125 4.460 0.000 0.000 0.306 99 C C -0.330 174.662 174.990 0.004 0.000 1.339 99 C CA 0.375 59.395 59.018 0.003 0.000 1.171 99 C CB 0.882 28.623 27.740 0.002 0.000 1.443 99 C HN 2.102 nan 8.230 nan 0.000 0.416 100 A N 1.766 124.588 122.820 0.003 0.000 2.454 100 A HA 0.850 5.170 4.320 0.000 0.000 0.302 100 A C -0.270 177.315 177.584 0.001 0.000 1.079 100 A CA 0.617 52.656 52.037 0.003 0.000 0.731 100 A CB 1.394 20.395 19.000 0.003 0.000 1.299 100 A HN 1.481 nan 8.150 nan 0.000 0.413 101 K N -1.591 118.810 120.400 0.002 0.000 2.104 101 K HA -0.114 4.206 4.320 0.000 0.000 0.393 101 K C -0.020 176.578 176.600 -0.004 0.000 1.666 101 K CA 1.627 57.913 56.287 -0.000 0.000 0.850 101 K CB -1.212 31.287 32.500 -0.001 0.000 1.151 101 K HN 2.541 nan 8.250 nan 0.000 0.823 102 C N 0.000 119.296 119.300 -0.007 0.000 2.653 102 C HA 0.000 4.460 4.460 0.000 0.000 0.325 102 C CA 0.000 nan 59.018 nan 0.000 1.963 102 C CB 0.000 nan 27.740 nan 0.000 2.134 102 C HN 0.000 nan 8.230 nan 0.000 0.568