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 3hzb_1_C DATA FIRST_RESID 1 DATA SEQUENCE DVITVYKDcN YTGFSGGLTI GDYNLARLNS LGVLNDDISS LRITQGYQAI DATA SEQUENCE LYQDDNFGGA STVINSDNSc LNTTWNDKVS SIRVIANG 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.190 176.300 -0.184 0.000 2.045 1 D CA 0.000 53.924 54.000 -0.127 0.000 0.868 1 D CB 0.000 40.737 40.800 -0.105 0.000 0.688 2 V N -1.307 118.447 119.914 -0.267 0.000 3.661 2 V HA 0.453 4.573 4.120 0.000 0.000 0.271 2 V C 0.508 176.481 176.094 -0.202 0.000 1.315 2 V CA 0.467 62.545 62.300 -0.370 0.000 1.072 2 V CB 0.333 31.586 31.823 -0.950 0.000 0.830 2 V HN 0.414 nan 8.190 nan 0.000 0.443 3 I N 0.813 121.286 120.570 -0.162 0.000 2.619 3 I HA 0.612 4.782 4.170 0.000 0.000 0.292 3 I C -0.751 175.285 176.117 -0.135 0.000 1.100 3 I CA 0.029 61.264 61.300 -0.109 0.000 1.043 3 I CB 1.833 39.773 38.000 -0.102 0.000 1.239 3 I HN 0.044 nan 8.210 nan 0.000 0.420 4 T N 4.909 119.401 114.554 -0.104 0.000 2.881 4 T HA 0.512 4.862 4.350 0.000 0.000 0.291 4 T C -0.286 174.286 174.700 -0.213 0.000 0.990 4 T CA -0.557 61.411 62.100 -0.220 0.000 0.976 4 T CB 2.083 70.800 68.868 -0.252 0.000 0.970 4 T HN 0.433 nan 8.240 nan 0.000 0.438 5 V N 1.805 121.549 119.914 -0.285 0.000 2.427 5 V HA 0.763 4.884 4.120 0.000 0.000 0.286 5 V C -1.400 174.541 176.094 -0.254 0.000 1.034 5 V CA -0.841 61.380 62.300 -0.131 0.000 0.893 5 V CB 0.466 32.255 31.823 -0.058 0.000 0.982 5 V HN 0.755 nan 8.190 nan 0.000 0.452 6 Y N 2.337 122.670 120.300 0.056 0.000 2.446 6 Y HA 0.505 5.055 4.550 0.000 0.000 0.338 6 Y C 1.291 177.231 175.900 0.067 0.000 1.055 6 Y CA -0.837 57.297 58.100 0.058 0.000 1.101 6 Y CB 2.241 40.736 38.460 0.057 0.000 1.221 6 Y HN 0.724 nan 8.280 nan 0.000 0.460 7 K N 0.429 120.980 120.400 0.251 0.000 2.057 7 K HA -0.086 4.234 4.320 0.000 0.000 0.206 7 K C -0.508 176.172 176.600 0.133 0.000 1.050 7 K CA 1.435 57.831 56.287 0.182 0.000 0.935 7 K CB 0.108 32.725 32.500 0.195 0.000 0.715 7 K HN 0.704 nan 8.250 nan 0.000 0.439 8 D N -0.514 119.963 120.400 0.128 0.000 2.384 8 D HA 0.152 4.793 4.640 0.000 0.000 0.250 8 D C -0.398 175.888 176.300 -0.024 0.000 1.029 8 D CA -0.598 53.430 54.000 0.047 0.000 0.990 8 D CB 1.352 42.171 40.800 0.033 0.000 1.175 8 D HN 0.106 nan 8.370 nan 0.000 0.532 9 c N -0.045 118.510 118.600 -0.075 0.000 2.656 9 c HA 0.095 4.665 4.570 0.000 0.000 0.391 9 c C 1.145 175.064 174.090 -0.285 0.000 1.300 9 c CA -0.019 56.206 56.329 -0.174 0.000 2.302 9 c CB -1.009 41.426 42.510 -0.124 0.000 2.655 9 c HN 0.788 nan 8.230 nan 0.000 0.656 10 N N -0.384 118.008 118.700 -0.514 0.000 2.776 10 N HA -0.204 4.537 4.740 0.000 0.000 0.250 10 N C -0.797 174.355 175.510 -0.597 0.000 1.112 10 N CA 0.557 53.257 53.050 -0.583 0.000 0.733 10 N CB -1.701 36.646 38.487 -0.234 0.000 1.097 10 N HN 0.863 nan 8.380 nan 0.000 0.558 11 Y N -2.723 117.306 120.300 -0.451 0.000 3.125 11 Y HA -0.288 4.262 4.550 0.000 0.000 0.200 11 Y C 0.734 176.131 175.900 -0.839 0.000 1.373 11 Y CA 0.824 58.223 58.100 -1.170 0.000 1.180 11 Y CB -2.624 35.223 38.460 -1.022 0.000 1.381 11 Y HN 0.384 nan 8.280 nan 0.000 0.501 12 T N -2.216 112.174 114.554 -0.274 0.000 2.887 12 T HA 0.896 5.246 4.350 0.000 0.000 0.292 12 T C 0.406 175.196 174.700 0.149 0.000 1.087 12 T CA -0.353 61.742 62.100 -0.008 0.000 1.009 12 T CB 2.250 71.103 68.868 -0.026 0.000 1.203 12 T HN 1.739 nan 8.240 nan 0.000 0.518 13 G N 0.483 109.376 108.800 0.155 0.000 2.757 13 G HA2 0.067 4.027 3.960 0.000 0.000 0.638 13 G HA3 0.067 4.027 3.960 0.000 0.000 0.638 13 G C -0.597 174.439 174.900 0.228 0.000 1.344 13 G CA -0.583 44.625 45.100 0.181 0.000 0.855 13 G HN 1.242 nan 8.290 nan 0.000 0.537 14 F N 1.712 121.714 119.950 0.086 0.000 2.623 14 F HA 0.431 4.958 4.527 0.000 0.000 0.383 14 F C 1.226 177.035 175.800 0.016 0.000 1.077 14 F CA 1.031 59.060 58.000 0.048 0.000 1.268 14 F CB 0.526 39.540 39.000 0.023 0.000 1.053 14 F HN 1.118 nan 8.300 nan 0.000 0.571 15 S N 4.129 119.411 115.700 -0.697 0.000 2.600 15 S HA 0.915 5.385 4.470 0.000 0.000 0.300 15 S C -0.439 173.773 174.600 -0.646 0.000 1.087 15 S CA -0.361 57.470 58.200 -0.614 0.000 0.965 15 S CB 1.790 64.535 63.200 -0.757 0.000 1.089 15 S HN 1.065 nan 8.310 nan 0.000 0.496 16 G N -0.185 108.378 108.800 -0.395 0.000 2.643 16 G HA2 0.631 4.591 3.960 0.000 0.000 0.305 16 G HA3 0.631 4.591 3.960 0.000 0.000 0.305 16 G C -0.255 174.491 174.900 -0.257 0.000 1.387 16 G CA -0.704 44.255 45.100 -0.234 0.000 0.982 16 G HN 1.017 nan 8.290 nan 0.000 0.501 17 G N 0.633 109.311 108.800 -0.202 0.000 2.332 17 G HA2 0.598 4.558 3.960 0.000 0.000 0.310 17 G HA3 0.598 4.558 3.960 0.000 0.000 0.310 17 G C -0.264 174.535 174.900 -0.169 0.000 1.123 17 G CA -0.470 44.520 45.100 -0.184 0.000 0.873 17 G HN 0.652 nan 8.290 nan 0.000 0.460 18 L N 1.259 122.354 121.223 -0.213 0.000 2.323 18 L HA 0.762 5.102 4.340 0.000 0.000 0.265 18 L C 0.596 177.418 176.870 -0.080 0.000 1.012 18 L CA -1.020 53.673 54.840 -0.245 0.000 0.820 18 L CB 2.511 44.229 42.059 -0.568 0.000 1.334 18 L HN 0.698 nan 8.230 nan 0.000 0.427 19 T N -2.666 111.947 114.554 0.098 0.000 2.858 19 T HA 0.556 4.906 4.350 0.000 0.000 0.285 19 T C 0.019 174.795 174.700 0.128 0.000 1.052 19 T CA -0.876 61.245 62.100 0.035 0.000 1.009 19 T CB 1.301 70.189 68.868 0.035 0.000 1.241 19 T HN 0.208 nan 8.240 nan 0.000 0.542 20 I N 1.995 122.600 120.570 0.058 0.000 2.826 20 I HA 0.422 4.592 4.170 0.000 0.000 0.295 20 I C 1.330 177.509 176.117 0.103 0.000 1.213 20 I CA 1.554 62.916 61.300 0.103 0.000 1.436 20 I CB -0.577 37.483 38.000 0.099 0.000 1.348 20 I HN 1.251 nan 8.210 nan 0.000 0.570 21 G N 6.668 115.529 108.800 0.102 0.000 2.369 21 G HA2 0.025 3.985 3.960 0.000 0.000 0.295 21 G HA3 0.025 3.985 3.960 0.000 0.000 0.295 21 G C -1.661 173.242 174.900 0.005 0.000 1.298 21 G CA -0.854 44.245 45.100 -0.002 0.000 0.940 21 G HN 0.464 nan 8.290 nan 0.000 0.536 22 D N 0.060 120.377 120.400 -0.139 0.000 2.217 22 D HA 0.542 5.183 4.640 0.000 0.000 0.243 22 D C -1.087 175.209 176.300 -0.007 0.000 1.054 22 D CA 0.192 54.150 54.000 -0.070 0.000 0.838 22 D CB 1.499 42.154 40.800 -0.242 0.000 1.162 22 D HN 0.292 nan 8.370 nan 0.000 0.472 23 Y N 1.744 122.261 120.300 0.362 0.000 2.555 23 Y HA 0.150 4.700 4.550 0.000 0.000 0.326 23 Y C 1.009 177.060 175.900 0.252 0.000 0.984 23 Y CA -0.918 57.348 58.100 0.277 0.000 1.298 23 Y CB 0.583 39.152 38.460 0.181 0.000 1.094 23 Y HN 0.267 nan 8.280 nan 0.000 0.500 24 N N 1.483 120.297 118.700 0.189 0.000 2.327 24 N HA 0.169 4.910 4.740 0.000 0.000 0.257 24 N C 0.989 176.498 175.510 -0.001 0.000 1.281 24 N CA -0.746 52.228 53.050 -0.126 0.000 0.942 24 N CB 1.252 39.600 38.487 -0.231 0.000 1.199 24 N HN 0.574 nan 8.380 nan 0.000 0.532 25 L N -0.189 121.000 121.223 -0.057 0.000 2.043 25 L HA -0.253 4.087 4.340 0.000 0.000 0.212 25 L C 2.640 179.523 176.870 0.021 0.000 1.075 25 L CA 1.918 56.757 54.840 -0.003 0.000 0.752 25 L CB -0.749 41.294 42.059 -0.027 0.000 0.891 25 L HN 0.874 nan 8.230 nan 0.000 0.432 26 A N -0.246 122.576 122.820 0.003 0.000 1.883 26 A HA -0.300 4.020 4.320 0.000 0.000 0.217 26 A C 2.373 179.985 177.584 0.047 0.000 1.186 26 A CA 2.045 54.090 52.037 0.014 0.000 0.624 26 A CB -0.644 18.356 19.000 -0.000 0.000 0.822 26 A HN 0.446 nan 8.150 nan 0.000 0.444 27 R N -0.594 119.950 120.500 0.073 0.000 2.092 27 R HA -0.003 4.337 4.340 0.000 0.000 0.231 27 R C 2.028 178.450 176.300 0.203 0.000 1.119 27 R CA 1.194 57.369 56.100 0.124 0.000 0.970 27 R CB -0.338 30.026 30.300 0.107 0.000 0.864 27 R HN 0.561 nan 8.270 nan 0.000 0.440 28 L N 0.580 121.922 121.223 0.197 0.000 2.046 28 L HA -0.192 4.148 4.340 0.000 0.000 0.208 28 L C 1.882 178.818 176.870 0.109 0.000 1.077 28 L CA 1.212 56.149 54.840 0.162 0.000 0.747 28 L CB -0.521 41.610 42.059 0.120 0.000 0.896 28 L HN 0.213 nan 8.230 nan 0.000 0.432 29 N N -0.176 118.568 118.700 0.073 0.000 2.223 29 N HA -0.163 4.578 4.740 0.000 0.000 0.185 29 N C 2.007 177.545 175.510 0.047 0.000 1.016 29 N CA 1.519 54.592 53.050 0.038 0.000 0.863 29 N CB -0.251 38.246 38.487 0.016 0.000 0.983 29 N HN 0.345 nan 8.380 nan 0.000 0.429 30 S N -0.495 115.246 115.700 0.069 0.000 2.507 30 S HA 0.009 4.479 4.470 0.000 0.000 0.235 30 S C 1.545 176.201 174.600 0.092 0.000 0.988 30 S CA 0.550 58.790 58.200 0.068 0.000 0.944 30 S CB -0.259 62.982 63.200 0.067 0.000 0.762 30 S HN 0.273 nan 8.310 nan 0.000 0.526 31 L N 0.298 121.594 121.223 0.122 0.000 2.616 31 L HA 0.401 4.741 4.340 0.000 0.000 0.229 31 L C 1.842 178.866 176.870 0.256 0.000 1.110 31 L CA 0.350 55.286 54.840 0.160 0.000 0.884 31 L CB -0.125 42.020 42.059 0.144 0.000 1.115 31 L HN 0.553 nan 8.230 nan 0.000 0.481 32 G N 0.185 109.066 108.800 0.135 0.000 2.175 32 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 32 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 32 G C 0.237 175.070 174.900 -0.111 0.000 0.982 32 G CA -0.038 45.029 45.100 -0.054 0.000 0.641 32 G HN 0.069 nan 8.290 nan 0.000 0.527 33 V N 2.250 122.238 119.914 0.123 0.000 2.488 33 V HA 0.509 4.629 4.120 0.000 0.000 0.277 33 V C 1.114 177.227 176.094 0.032 0.000 1.046 33 V CA -0.211 62.161 62.300 0.119 0.000 0.986 33 V CB 1.284 33.183 31.823 0.127 0.000 0.989 33 V HN 0.343 nan 8.190 nan 0.000 0.475 34 L N 4.277 125.506 121.223 0.010 0.000 2.399 34 L HA 0.411 4.751 4.340 0.000 0.000 0.265 34 L C 0.889 177.775 176.870 0.025 0.000 1.089 34 L CA -0.249 54.590 54.840 -0.002 0.000 0.802 34 L CB 0.644 42.687 42.059 -0.026 0.000 1.180 34 L HN 0.669 nan 8.230 nan 0.000 0.454 35 N N 0.751 119.461 118.700 0.017 0.000 2.482 35 N HA -0.067 4.673 4.740 0.000 0.000 0.260 35 N C -0.604 174.922 175.510 0.027 0.000 1.236 35 N CA -0.342 52.723 53.050 0.026 0.000 0.938 35 N CB 0.560 39.053 38.487 0.010 0.000 1.128 35 N HN 0.588 nan 8.380 nan 0.000 0.448 36 D N 1.200 121.622 120.400 0.038 0.000 2.704 36 D HA -0.210 4.430 4.640 0.000 0.000 0.232 36 D C -0.298 176.024 176.300 0.036 0.000 1.183 36 D CA 1.063 55.083 54.000 0.034 0.000 0.647 36 D CB -0.654 40.153 40.800 0.011 0.000 1.013 36 D HN 0.690 nan 8.370 nan 0.000 0.415 37 D N -1.444 118.988 120.400 0.054 0.000 2.186 37 D HA 0.151 4.791 4.640 0.000 0.000 0.316 37 D C 0.632 176.979 176.300 0.077 0.000 1.071 37 D CA -0.272 53.761 54.000 0.055 0.000 0.869 37 D CB 0.503 41.330 40.800 0.044 0.000 1.623 37 D HN 0.238 nan 8.370 nan 0.000 0.531 38 I N 1.240 121.866 120.570 0.093 0.000 2.683 38 I HA 0.029 4.199 4.170 0.000 0.000 0.286 38 I C 0.813 176.993 176.117 0.105 0.000 1.175 38 I CA 0.411 61.776 61.300 0.108 0.000 1.429 38 I CB 1.320 39.386 38.000 0.110 0.000 1.371 38 I HN -0.034 nan 8.210 nan 0.000 0.569 39 S N 2.411 118.171 115.700 0.100 0.000 2.593 39 S HA 0.135 4.606 4.470 0.000 0.000 0.235 39 S C 0.102 174.723 174.600 0.035 0.000 1.059 39 S CA -0.086 58.153 58.200 0.065 0.000 0.953 39 S CB 0.428 63.650 63.200 0.036 0.000 0.897 39 S HN 0.837 nan 8.310 nan 0.000 0.507 40 S N 1.227 116.968 115.700 0.068 0.000 2.596 40 S HA 0.825 5.295 4.470 0.000 0.000 0.270 40 S C -1.867 172.882 174.600 0.249 0.000 1.155 40 S CA -0.969 57.248 58.200 0.027 0.000 0.827 40 S CB 1.871 64.896 63.200 -0.290 0.000 1.130 40 S HN 0.266 nan 8.310 nan 0.000 0.467 41 L N -1.696 119.719 121.223 0.319 0.000 2.556 41 L HA 0.737 5.077 4.340 0.000 0.000 0.257 41 L C -0.964 176.152 176.870 0.410 0.000 0.955 41 L CA -1.026 54.054 54.840 0.401 0.000 0.850 41 L CB 1.280 43.446 42.059 0.179 0.000 1.398 41 L HN 0.838 nan 8.230 nan 0.000 0.412 42 R N 2.438 123.124 120.500 0.310 0.000 2.346 42 R HA 0.791 5.131 4.340 0.000 0.000 0.311 42 R C -1.042 175.288 176.300 0.050 0.000 0.983 42 R CA -0.722 55.434 56.100 0.094 0.000 0.880 42 R CB 1.656 31.967 30.300 0.018 0.000 1.100 42 R HN 0.532 nan 8.270 nan 0.000 0.453 43 I N 2.850 123.437 120.570 0.029 0.000 2.382 43 I HA 0.161 4.331 4.170 0.000 0.000 0.285 43 I C 0.268 176.412 176.117 0.044 0.000 1.007 43 I CA -0.510 60.812 61.300 0.037 0.000 1.142 43 I CB 1.512 39.539 38.000 0.044 0.000 1.289 43 I HN 0.533 nan 8.210 nan 0.000 0.453 44 T N 5.848 120.439 114.554 0.062 0.000 2.901 44 T HA 0.051 4.402 4.350 0.000 0.000 0.301 44 T C 0.473 175.290 174.700 0.195 0.000 1.012 44 T CA -0.048 62.113 62.100 0.102 0.000 1.135 44 T CB 0.458 69.374 68.868 0.080 0.000 0.936 44 T HN 0.528 nan 8.240 nan 0.000 0.539 45 Q N 1.426 121.293 119.800 0.112 0.000 2.304 45 Q HA 0.202 4.542 4.340 0.000 0.000 0.315 45 Q C 1.204 177.231 176.000 0.045 0.000 1.075 45 Q CA 1.210 57.050 55.803 0.063 0.000 0.988 45 Q CB -0.264 28.489 28.738 0.026 0.000 1.146 45 Q HN 1.055 nan 8.270 nan 0.000 0.383 46 G N 2.600 111.352 108.800 -0.080 0.000 2.179 46 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 46 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 46 G C -0.828 173.680 174.900 -0.653 0.000 0.990 46 G CA 0.086 44.982 45.100 -0.340 0.000 0.646 46 G HN 0.604 nan 8.290 nan 0.000 0.517 47 Y N 0.054 120.347 120.300 -0.012 0.000 2.634 47 Y HA 0.730 5.280 4.550 0.000 0.000 0.340 47 Y C 0.253 176.143 175.900 -0.016 0.000 1.058 47 Y CA -0.568 57.526 58.100 -0.010 0.000 1.081 47 Y CB 1.633 40.089 38.460 -0.006 0.000 1.295 47 Y HN 0.423 nan 8.280 nan 0.000 0.487 48 Q N 0.640 120.536 119.800 0.159 0.000 2.472 48 Q HA 0.888 5.228 4.340 0.000 0.000 0.281 48 Q C -2.020 174.012 176.000 0.053 0.000 0.997 48 Q CA -1.401 54.441 55.803 0.065 0.000 0.828 48 Q CB 2.517 31.263 28.738 0.014 0.000 1.443 48 Q HN 0.740 nan 8.270 nan 0.000 0.390 49 A N 2.602 125.426 122.820 0.007 0.000 2.303 49 A HA 0.701 5.021 4.320 0.000 0.000 0.320 49 A C -0.717 176.829 177.584 -0.065 0.000 1.192 49 A CA -0.831 51.203 52.037 -0.005 0.000 0.821 49 A CB 0.639 19.630 19.000 -0.016 0.000 1.188 49 A HN 0.689 nan 8.150 nan 0.000 0.492 50 I N 3.790 124.333 120.570 -0.045 0.000 2.307 50 I HA 0.228 4.398 4.170 0.000 0.000 0.289 50 I C -0.540 175.444 176.117 -0.222 0.000 1.021 50 I CA -0.152 61.040 61.300 -0.180 0.000 1.224 50 I CB 0.961 38.883 38.000 -0.129 0.000 1.376 50 I HN 0.498 nan 8.210 nan 0.000 0.470 51 L N 6.830 127.832 121.223 -0.370 0.000 2.334 51 L HA 0.416 4.756 4.340 0.000 0.000 0.277 51 L C -0.953 175.776 176.870 -0.235 0.000 1.075 51 L CA -0.565 54.142 54.840 -0.222 0.000 0.804 51 L CB 0.576 42.422 42.059 -0.355 0.000 1.174 51 L HN 0.418 nan 8.230 nan 0.000 0.438 52 Y N 0.750 121.253 120.300 0.338 0.000 2.446 52 Y HA 0.226 4.776 4.550 0.000 0.000 0.345 52 Y C 0.889 177.018 175.900 0.381 0.000 0.984 52 Y CA -0.684 57.652 58.100 0.394 0.000 1.058 52 Y CB 1.785 40.411 38.460 0.277 0.000 1.220 52 Y HN 0.501 nan 8.280 nan 0.000 0.455 53 Q N 0.800 120.841 119.800 0.403 0.000 2.079 53 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 53 Q C -0.376 175.687 176.000 0.105 0.000 0.974 53 Q CA 1.349 57.212 55.803 0.100 0.000 0.840 53 Q CB 0.111 28.803 28.738 -0.077 0.000 0.898 53 Q HN 0.728 nan 8.270 nan 0.000 0.430 54 D N 0.417 120.894 120.400 0.129 0.000 2.384 54 D HA 0.138 4.779 4.640 0.000 0.000 0.250 54 D C -0.358 175.941 176.300 -0.001 0.000 1.029 54 D CA -0.538 53.490 54.000 0.047 0.000 0.990 54 D CB 0.817 41.630 40.800 0.021 0.000 1.175 54 D HN -0.099 nan 8.370 nan 0.000 0.532 55 D N -0.272 120.086 120.400 -0.070 0.000 2.363 55 D HA -0.007 4.633 4.640 0.000 0.000 0.240 55 D C 0.272 176.378 176.300 -0.324 0.000 1.236 55 D CA 0.114 54.009 54.000 -0.175 0.000 0.927 55 D CB 0.297 41.017 40.800 -0.133 0.000 1.150 55 D HN 0.221 nan 8.370 nan 0.000 0.458 56 N N 1.384 119.724 118.700 -0.600 0.000 2.721 56 N HA -0.270 4.470 4.740 0.000 0.000 0.249 56 N C -0.198 174.826 175.510 -0.811 0.000 1.072 56 N CA 0.986 53.548 53.050 -0.813 0.000 0.710 56 N CB -1.607 36.690 38.487 -0.317 0.000 0.993 56 N HN 0.555 nan 8.380 nan 0.000 0.547 57 F N -3.260 116.487 119.950 -0.338 0.000 3.074 57 F HA -0.228 4.299 4.527 0.000 0.000 0.287 57 F C 1.280 176.772 175.800 -0.513 0.000 0.932 57 F CA 0.632 58.066 58.000 -0.943 0.000 0.995 57 F CB -1.786 36.580 39.000 -1.056 0.000 0.966 57 F HN 0.268 nan 8.300 nan 0.000 0.721 58 G N -0.447 108.296 108.800 -0.094 0.000 2.509 58 G HA2 0.796 4.756 3.960 0.000 0.000 0.328 58 G HA3 0.796 4.756 3.960 0.000 0.000 0.328 58 G C 0.329 175.341 174.900 0.187 0.000 1.194 58 G CA 0.082 45.218 45.100 0.060 0.000 0.967 58 G HN 1.233 nan 8.290 nan 0.000 0.488 59 G N -1.009 107.886 108.800 0.159 0.000 2.693 59 G HA2 0.352 4.313 3.960 0.000 0.000 0.226 59 G HA3 0.352 4.313 3.960 0.000 0.000 0.226 59 G C 0.506 175.542 174.900 0.227 0.000 1.354 59 G CA 0.064 45.255 45.100 0.151 0.000 0.873 59 G HN 2.092 nan 8.290 nan 0.000 0.562 60 A N -0.313 122.609 122.820 0.169 0.000 2.425 60 A HA 0.742 5.062 4.320 0.000 0.000 0.242 60 A C 0.988 178.813 177.584 0.401 0.000 1.077 60 A CA 1.445 53.613 52.037 0.218 0.000 0.781 60 A CB 0.156 19.228 19.000 0.120 0.000 1.020 60 A HN 2.512 nan 8.150 nan 0.000 0.494 61 S N -0.319 115.590 115.700 0.348 0.000 2.627 61 S HA 0.847 5.317 4.470 0.000 0.000 0.283 61 S C -0.518 174.060 174.600 -0.036 0.000 1.127 61 S CA -0.192 58.077 58.200 0.114 0.000 0.863 61 S CB 1.916 64.928 63.200 -0.313 0.000 1.121 61 S HN 1.345 nan 8.310 nan 0.000 0.479 62 T N 0.426 114.679 114.554 -0.503 0.000 2.932 62 T HA 0.542 4.893 4.350 0.000 0.000 0.318 62 T C -1.725 172.680 174.700 -0.491 0.000 1.265 62 T CA -0.455 61.326 62.100 -0.531 0.000 1.036 62 T CB 1.405 69.709 68.868 -0.940 0.000 1.209 62 T HN 0.724 nan 8.240 nan 0.000 0.484 63 V N 5.602 125.332 119.914 -0.306 0.000 2.394 63 V HA 0.546 4.666 4.120 0.000 0.000 0.282 63 V C -0.252 175.726 176.094 -0.194 0.000 1.031 63 V CA -0.847 61.321 62.300 -0.219 0.000 0.881 63 V CB 1.349 33.093 31.823 -0.131 0.000 0.982 63 V HN 0.675 nan 8.190 nan 0.000 0.451 64 I N 5.237 125.710 120.570 -0.162 0.000 2.355 64 I HA 0.364 4.534 4.170 0.000 0.000 0.288 64 I C 0.206 176.291 176.117 -0.053 0.000 0.999 64 I CA -0.341 60.892 61.300 -0.111 0.000 1.163 64 I CB 1.331 39.269 38.000 -0.104 0.000 1.316 64 I HN 0.836 nan 8.210 nan 0.000 0.454 65 N N 2.771 121.449 118.700 -0.037 0.000 2.200 65 N HA 0.089 4.829 4.740 0.000 0.000 0.224 65 N C -0.142 175.368 175.510 0.001 0.000 1.179 65 N CA -0.401 52.641 53.050 -0.013 0.000 0.877 65 N CB 0.646 39.120 38.487 -0.022 0.000 1.072 65 N HN 0.496 nan 8.380 nan 0.000 0.519 66 S N -1.569 114.134 115.700 0.005 0.000 2.565 66 S HA 0.360 4.830 4.470 0.000 0.000 0.269 66 S C -1.597 173.024 174.600 0.036 0.000 1.153 66 S CA -1.048 57.161 58.200 0.015 0.000 0.835 66 S CB 1.252 64.457 63.200 0.009 0.000 1.122 66 S HN -0.063 nan 8.310 nan 0.000 0.462 67 D N 2.379 122.806 120.400 0.045 0.000 2.583 67 D HA 0.119 4.759 4.640 0.000 0.000 0.232 67 D C -0.356 176.044 176.300 0.167 0.000 1.128 67 D CA 0.998 55.063 54.000 0.108 0.000 0.859 67 D CB 0.027 40.848 40.800 0.036 0.000 1.169 67 D HN 0.524 nan 8.370 nan 0.000 0.481 68 N N 0.656 119.485 118.700 0.215 0.000 2.483 68 N HA 0.022 4.762 4.740 0.000 0.000 0.267 68 N C 0.420 175.963 175.510 0.056 0.000 0.998 68 N CA -0.382 52.737 53.050 0.116 0.000 0.918 68 N CB 1.177 39.695 38.487 0.051 0.000 1.215 68 N HN 0.176 nan 8.380 nan 0.000 0.500 69 S N 1.421 117.088 115.700 -0.055 0.000 2.522 69 S HA 0.079 4.549 4.470 0.000 0.000 0.227 69 S C 0.722 175.131 174.600 -0.319 0.000 0.986 69 S CA -0.182 57.756 58.200 -0.436 0.000 0.929 69 S CB -0.166 62.857 63.200 -0.295 0.000 0.769 69 S HN 0.530 nan 8.310 nan 0.000 0.529 70 c N 1.358 119.875 118.600 -0.138 0.000 3.096 70 c HA 0.367 4.938 4.570 0.000 0.000 0.391 70 c C -0.426 173.657 174.090 -0.012 0.000 1.085 70 c CA -1.111 55.169 56.329 -0.081 0.000 1.289 70 c CB -0.481 41.983 42.510 -0.077 0.000 1.685 70 c HN 0.630 nan 8.230 nan 0.000 0.515 71 L N 5.684 126.922 121.223 0.024 0.000 2.506 71 L HA 0.200 4.540 4.340 0.000 0.000 0.281 71 L C 1.255 178.182 176.870 0.095 0.000 1.228 71 L CA 0.524 55.414 54.840 0.084 0.000 0.850 71 L CB 0.430 42.576 42.059 0.145 0.000 1.110 71 L HN 0.816 nan 8.230 nan 0.000 0.496 72 N N 0.319 119.100 118.700 0.135 0.000 2.285 72 N HA 0.033 4.774 4.740 0.000 0.000 0.262 72 N C 0.457 176.025 175.510 0.097 0.000 1.299 72 N CA -0.480 52.636 53.050 0.110 0.000 0.930 72 N CB 0.418 38.979 38.487 0.123 0.000 1.157 72 N HN 0.489 nan 8.380 nan 0.000 0.532 73 T N -0.396 114.189 114.554 0.052 0.000 2.833 73 T HA -0.115 4.235 4.350 0.000 0.000 0.269 73 T C 1.662 176.342 174.700 -0.034 0.000 1.054 73 T CA 1.632 63.739 62.100 0.012 0.000 1.135 73 T CB -0.474 68.393 68.868 -0.001 0.000 0.869 73 T HN 0.590 nan 8.240 nan 0.000 0.466 74 T N -0.107 114.417 114.554 -0.051 0.000 2.904 74 T HA -0.038 4.313 4.350 0.000 0.000 0.267 74 T C 1.212 175.612 174.700 -0.500 0.000 1.059 74 T CA 0.823 62.770 62.100 -0.254 0.000 1.137 74 T CB -0.194 68.523 68.868 -0.251 0.000 0.879 74 T HN 0.594 nan 8.240 nan 0.000 0.467 75 W N 0.873 122.176 121.300 0.005 0.000 2.993 75 W HA 0.392 5.052 4.660 0.000 0.000 0.290 75 W C 0.679 177.205 176.519 0.012 0.000 1.203 75 W CA -0.960 56.390 57.345 0.009 0.000 1.582 75 W CB -0.013 29.450 29.460 0.005 0.000 1.033 75 W HN 0.003 nan 8.180 nan 0.000 0.594 76 N N 1.605 120.403 118.700 0.163 0.000 2.497 76 N HA -0.015 4.725 4.740 0.000 0.000 0.268 76 N C 0.001 175.549 175.510 0.064 0.000 1.171 76 N CA 0.936 54.050 53.050 0.108 0.000 0.948 76 N CB 0.212 38.740 38.487 0.068 0.000 1.069 76 N HN -0.043 nan 8.380 nan 0.000 0.460 77 D N 1.718 122.161 120.400 0.071 0.000 2.772 77 D HA -0.174 4.466 4.640 0.000 0.000 0.233 77 D C -0.152 176.167 176.300 0.031 0.000 1.143 77 D CA 0.660 54.689 54.000 0.048 0.000 0.700 77 D CB -0.331 40.485 40.800 0.026 0.000 1.076 77 D HN 0.641 nan 8.370 nan 0.000 0.430 78 K N -1.235 119.196 120.400 0.052 0.000 2.529 78 K HA 0.153 4.473 4.320 0.000 0.000 0.215 78 K C 0.386 177.028 176.600 0.071 0.000 1.286 78 K CA -0.025 56.266 56.287 0.007 0.000 0.997 78 K CB 1.192 33.626 32.500 -0.110 0.000 1.063 78 K HN 0.054 nan 8.250 nan 0.000 0.590 79 V N 2.192 122.207 119.914 0.168 0.000 2.572 79 V HA 0.026 4.146 4.120 0.000 0.000 0.291 79 V C 1.079 177.264 176.094 0.151 0.000 1.039 79 V CA 0.627 63.065 62.300 0.230 0.000 1.055 79 V CB 1.336 33.309 31.823 0.250 0.000 0.969 79 V HN 0.174 nan 8.190 nan 0.000 0.482 80 S N 1.831 117.626 115.700 0.159 0.000 2.559 80 S HA 0.216 4.686 4.470 0.000 0.000 0.226 80 S C 0.347 174.992 174.600 0.075 0.000 1.030 80 S CA 0.284 58.537 58.200 0.089 0.000 0.956 80 S CB 0.493 63.721 63.200 0.046 0.000 0.900 80 S HN 0.958 nan 8.310 nan 0.000 0.510 81 S N 0.518 116.316 115.700 0.163 0.000 2.552 81 S HA 0.748 5.218 4.470 0.000 0.000 0.272 81 S C -1.423 173.443 174.600 0.443 0.000 1.150 81 S CA -0.898 57.400 58.200 0.162 0.000 0.849 81 S CB 1.248 64.312 63.200 -0.228 0.000 1.113 81 S HN 0.159 nan 8.310 nan 0.000 0.458 82 I N 0.658 121.553 120.570 0.542 0.000 2.802 82 I HA 0.548 4.718 4.170 0.000 0.000 0.298 82 I C -0.579 175.889 176.117 0.584 0.000 1.176 82 I CA -0.820 60.798 61.300 0.530 0.000 1.025 82 I CB 2.585 40.736 38.000 0.252 0.000 1.243 82 I HN 0.560 nan 8.210 nan 0.000 0.424 83 R N 3.641 124.403 120.500 0.436 0.000 2.494 83 R HA 0.745 5.085 4.340 0.000 0.000 0.305 83 R C -1.431 174.977 176.300 0.180 0.000 0.959 83 R CA -0.847 55.396 56.100 0.237 0.000 0.864 83 R CB 2.707 33.085 30.300 0.130 0.000 1.159 83 R HN 0.295 nan 8.270 nan 0.000 0.446 84 V N 5.488 125.509 119.914 0.178 0.000 2.448 84 V HA 0.537 4.657 4.120 0.000 0.000 0.295 84 V C 0.145 176.315 176.094 0.127 0.000 1.025 84 V CA -0.605 61.781 62.300 0.142 0.000 0.859 84 V CB 1.419 33.334 31.823 0.153 0.000 0.988 84 V HN 0.667 nan 8.190 nan 0.000 0.431 85 I N 1.548 122.195 120.570 0.129 0.000 3.264 85 I HA 0.994 5.165 4.170 0.000 0.000 0.315 85 I C 0.001 176.218 176.117 0.167 0.000 1.154 85 I CA -1.278 60.094 61.300 0.121 0.000 0.962 85 I CB 2.250 40.284 38.000 0.057 0.000 1.265 85 I HN 0.552 nan 8.210 nan 0.000 0.463 86 A N 2.132 125.006 122.820 0.091 0.000 2.401 86 A HA 0.355 4.675 4.320 0.000 0.000 0.259 86 A C -0.100 177.419 177.584 -0.108 0.000 1.103 86 A CA -0.249 51.748 52.037 -0.066 0.000 0.789 86 A CB 0.250 19.195 19.000 -0.092 0.000 1.035 86 A HN 1.002 nan 8.150 nan 0.000 0.491 87 N N 1.348 119.927 118.700 -0.203 0.000 2.378 87 N HA 0.539 5.279 4.740 0.000 0.000 0.225 87 N C 0.516 175.941 175.510 -0.142 0.000 1.153 87 N CA 0.367 53.340 53.050 -0.129 0.000 1.134 87 N CB 0.717 39.146 38.487 -0.096 0.000 1.490 87 N HN 0.911 nan 8.380 nan 0.000 0.541 88 G N 0.000 108.707 108.800 -0.155 0.000 5.446 88 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 88 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 88 G CA 0.000 45.026 45.100 -0.124 0.000 0.502 88 G HN 0.000 nan 8.290 nan 0.000 0.925