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 2gqi_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRRV RAILPYTKVP DTDEISFLKG DMFIVHNELE DGWMWVTNLR DATA SEQUENCE TDEQGLIVED LVEEVSGPSS G 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.967 3.960 0.011 0.000 0.000 1 G C 0.000 174.905 174.900 0.009 0.000 0.000 1 G CA 0.000 45.106 45.100 0.009 0.000 0.000 2 S N 1.181 116.887 115.700 0.010 0.000 2.745 2 S HA 0.343 4.818 4.470 0.007 0.000 0.292 2 S C 0.332 174.939 174.600 0.011 0.000 1.133 2 S CA -0.479 57.727 58.200 0.009 0.000 0.998 2 S CB 1.628 64.833 63.200 0.007 0.000 1.087 2 S HN -0.046 8.270 8.310 0.011 0.000 0.551 3 S N 1.711 117.417 115.700 0.010 0.000 2.516 3 S HA 0.027 4.503 4.470 0.011 0.000 0.282 3 S C -0.403 174.205 174.600 0.012 0.000 1.286 3 S CA 0.555 58.761 58.200 0.010 0.000 1.066 3 S CB 0.474 63.679 63.200 0.008 0.000 0.884 3 S HN 0.120 8.435 8.310 0.008 0.000 0.491 4 G N 3.708 112.516 108.800 0.014 0.000 2.827 4 G HA2 0.139 4.108 3.960 0.015 0.000 0.202 4 G HA3 0.139 4.111 3.960 0.021 0.000 0.202 4 G C -1.784 173.125 174.900 0.015 0.000 1.185 4 G CA 0.279 45.389 45.100 0.017 0.000 0.920 4 G HN 0.304 8.602 8.290 0.014 0.000 0.550 5 S N -1.007 114.704 115.700 0.018 0.000 2.681 5 S HA 0.233 4.709 4.470 0.009 0.000 0.299 5 S C 0.988 175.597 174.600 0.015 0.000 1.113 5 S CA -0.791 57.417 58.200 0.013 0.000 1.013 5 S CB 0.943 64.149 63.200 0.010 0.000 1.076 5 S HN -0.373 7.951 8.310 0.024 0.000 0.534 6 S N 2.927 118.631 115.700 0.008 0.000 2.356 6 S HA 0.092 4.572 4.470 0.016 0.000 0.219 6 S C -0.329 174.270 174.600 -0.001 0.000 1.036 6 S CA 0.424 58.629 58.200 0.008 0.000 0.965 6 S CB 0.660 63.861 63.200 0.003 0.000 0.864 6 S HN 0.385 8.697 8.310 0.003 0.000 0.471 7 G N 0.547 109.335 108.800 -0.019 0.000 2.213 7 G HA2 0.011 4.066 3.960 -0.067 0.000 0.249 7 G HA3 0.011 3.932 3.960 -0.066 0.000 0.249 7 G C -1.875 172.991 174.900 -0.056 0.000 2.618 7 G CA -0.217 44.850 45.100 -0.054 0.000 0.788 7 G HN -0.242 8.038 8.290 -0.015 0.000 0.498 8 R N 3.451 123.920 120.500 -0.052 0.000 2.543 8 R HA 0.022 4.342 4.340 -0.034 0.000 0.277 8 R C -1.324 174.946 176.300 -0.051 0.000 1.074 8 R CA 0.127 56.201 56.100 -0.043 0.000 1.076 8 R CB 1.208 31.488 30.300 -0.034 0.000 0.993 8 R HN 0.190 8.431 8.270 -0.048 0.000 0.459 9 R N 3.512 123.990 120.500 -0.037 0.000 2.445 9 R HA 0.228 4.551 4.340 -0.028 0.000 0.308 9 R C -1.218 175.075 176.300 -0.012 0.000 0.961 9 R CA -0.772 55.312 56.100 -0.026 0.000 0.862 9 R CB 2.050 32.333 30.300 -0.028 0.000 1.144 9 R HN 0.392 8.643 8.270 -0.031 0.000 0.447 10 V N -2.316 117.610 119.914 0.020 0.000 3.141 10 V HA 1.069 5.343 4.120 0.003 -0.151 0.312 10 V C -2.022 174.142 176.094 0.116 0.000 1.157 10 V CA -3.341 58.978 62.300 0.031 0.000 1.041 10 V CB 4.176 35.988 31.823 -0.020 0.000 1.071 10 V HN -0.163 8.055 8.190 0.046 0.000 0.441 11 R N -0.822 119.734 120.500 0.093 0.000 2.725 11 R HA 0.394 4.850 4.340 0.195 0.000 0.277 11 R C -1.790 174.591 176.300 0.136 0.000 0.987 11 R CA -2.192 53.985 56.100 0.129 0.000 0.901 11 R CB 4.527 34.842 30.300 0.026 0.000 1.207 11 R HN -0.187 8.103 8.270 0.033 0.000 0.463 12 A N 5.758 128.732 122.820 0.255 0.000 2.437 12 A HA 0.458 4.942 4.320 -0.010 -0.170 0.303 12 A C 0.678 178.338 177.584 0.126 0.000 1.324 12 A CA -1.243 50.881 52.037 0.144 0.000 0.983 12 A CB 0.089 19.235 19.000 0.243 0.000 1.142 12 A HN 0.069 8.416 8.150 0.329 0.000 0.541 13 I N -0.610 120.005 120.570 0.075 0.000 2.756 13 I HA -0.160 4.043 4.170 0.056 0.000 0.262 13 I C -0.902 175.272 176.117 0.094 0.000 1.225 13 I CA 2.150 63.489 61.300 0.065 0.000 1.472 13 I CB 0.179 38.199 38.000 0.033 0.000 1.094 13 I HN 0.191 8.424 8.210 0.038 0.000 0.454 14 L N -3.360 117.952 121.223 0.149 0.000 2.465 14 L HA 0.417 4.837 4.340 0.133 0.000 0.257 14 L C -2.237 174.802 176.870 0.281 0.000 0.988 14 L CA -3.026 51.915 54.840 0.167 0.000 0.827 14 L CB 2.681 44.815 42.059 0.124 0.000 1.397 14 L HN -0.675 7.612 8.230 0.172 0.046 0.410 15 P HA 0.018 4.714 4.420 0.262 -0.118 0.271 15 P C -2.218 175.136 177.300 0.090 0.000 1.216 15 P CA -0.385 62.815 63.100 0.167 0.000 0.771 15 P CB 0.345 32.088 31.700 0.071 0.000 0.864 16 Y N 4.823 124.896 120.300 -0.378 0.000 2.587 16 Y HA 0.176 4.605 4.550 -0.201 0.000 0.337 16 Y C -1.012 174.629 175.900 -0.432 0.000 1.065 16 Y CA -1.535 56.279 58.100 -0.476 0.000 1.126 16 Y CB 3.472 41.441 38.460 -0.818 0.000 1.279 16 Y HN -0.333 7.687 8.280 -0.434 0.000 0.489 17 T N 7.093 120.870 114.554 -1.296 0.000 3.154 17 T HA 0.222 4.242 4.350 -0.549 0.000 0.381 17 T C -1.380 172.741 174.700 -0.965 0.000 1.368 17 T CA -0.731 60.851 62.100 -0.864 0.000 1.155 17 T CB -0.443 68.113 68.868 -0.520 0.000 1.120 17 T HN 0.167 7.163 8.240 -2.074 0.000 0.570 18 K N 4.091 124.171 120.400 -0.533 0.000 2.606 18 K HA -0.321 4.114 4.320 0.193 0.000 0.279 18 K C -0.978 175.557 176.600 -0.108 0.000 0.961 18 K CA 0.818 57.037 56.287 -0.113 0.000 1.002 18 K CB 0.213 32.714 32.500 0.000 0.000 0.871 18 K HN -0.041 7.952 8.250 -0.428 0.000 0.508 19 V N 1.445 121.381 119.914 0.037 0.000 2.583 19 V HA 0.092 4.199 4.120 -0.021 0.000 0.287 19 V C -1.486 174.609 176.094 0.002 0.000 1.051 19 V CA -2.722 59.589 62.300 0.018 0.000 1.010 19 V CB 0.659 32.521 31.823 0.065 0.000 0.988 19 V HN 0.241 8.518 8.190 0.146 0.000 0.478 20 P HA 0.075 4.487 4.420 -0.013 0.000 0.271 20 P C -1.268 176.032 177.300 -0.001 0.000 1.226 20 P CA 0.464 63.557 63.100 -0.011 0.000 0.765 20 P CB -0.023 31.666 31.700 -0.018 0.000 0.835 21 D N -0.821 119.581 120.400 0.003 0.000 2.760 21 D HA -0.276 4.369 4.640 0.008 0.000 0.244 21 D C -1.061 175.244 176.300 0.009 0.000 1.096 21 D CA 0.786 54.789 54.000 0.006 0.000 0.716 21 D CB -1.122 39.679 40.800 0.001 0.000 1.075 21 D HN 0.469 8.841 8.370 0.002 0.000 0.434 22 T N -4.844 109.721 114.554 0.019 0.000 2.711 22 T HA 0.164 4.526 4.350 0.019 0.000 0.302 22 T C -0.549 174.180 174.700 0.048 0.000 1.373 22 T CA -1.040 61.075 62.100 0.025 0.000 1.000 22 T CB 1.881 70.758 68.868 0.015 0.000 1.483 22 T HN -0.493 7.759 8.240 0.021 0.000 0.499 23 D N -0.782 119.660 120.400 0.069 0.000 2.277 23 D HA -0.085 4.618 4.640 0.106 0.000 0.208 23 D C 0.063 176.417 176.300 0.090 0.000 0.962 23 D CA 1.102 55.169 54.000 0.112 0.000 0.865 23 D CB 0.171 41.099 40.800 0.214 0.000 0.939 23 D HN 0.209 8.613 8.370 0.056 0.000 0.510 24 E N -2.203 118.049 120.200 0.087 0.000 2.598 24 E HA -0.260 4.171 4.350 0.135 0.000 0.273 24 E C -0.806 175.863 176.600 0.115 0.000 1.029 24 E CA 1.004 57.481 56.400 0.127 0.000 0.985 24 E CB -0.209 29.600 29.700 0.182 0.000 0.988 24 E HN -0.270 8.099 8.360 0.070 0.033 0.460 25 I N -5.292 115.375 120.570 0.162 0.000 2.608 25 I HA 0.387 4.614 4.170 0.096 0.000 0.295 25 I C -1.320 174.900 176.117 0.172 0.000 1.049 25 I CA -2.013 59.377 61.300 0.150 0.000 1.063 25 I CB 2.454 40.544 38.000 0.149 0.000 1.248 25 I HN 0.011 8.356 8.210 0.224 0.000 0.424 26 S N 4.199 119.938 115.700 0.066 0.000 2.475 26 S HA 0.124 4.435 4.470 -0.265 0.000 0.281 26 S C -0.214 174.414 174.600 0.048 0.000 1.198 26 S CA -0.456 57.694 58.200 -0.082 0.000 1.063 26 S CB 0.712 63.854 63.200 -0.096 0.000 0.972 26 S HN 0.024 8.372 8.310 0.063 0.000 0.486 27 F N 1.787 121.854 119.950 0.195 0.000 2.639 27 F HA 0.395 5.032 4.527 0.183 0.000 0.339 27 F C -2.528 173.377 175.800 0.174 0.000 1.071 27 F CA -2.448 55.689 58.000 0.229 0.000 0.994 27 F CB 0.991 40.255 39.000 0.439 0.000 1.341 27 F HN -0.112 7.598 8.300 -0.983 0.000 0.498 28 L N -1.372 120.104 121.223 0.422 0.000 2.323 28 L HA 0.294 4.763 4.340 0.215 0.000 0.265 28 L C -0.731 176.305 176.870 0.277 0.000 1.012 28 L CA -2.083 52.912 54.840 0.259 0.000 0.820 28 L CB 4.380 46.517 42.059 0.130 0.000 1.334 28 L HN 0.044 8.531 8.230 0.428 0.000 0.427 29 K N 1.839 122.359 120.400 0.200 0.000 2.453 29 K HA -0.438 4.227 4.320 0.198 -0.226 0.280 29 K C 1.013 177.669 176.600 0.092 0.000 1.045 29 K CA 1.738 58.117 56.287 0.155 0.000 1.059 29 K CB -0.535 32.029 32.500 0.107 0.000 0.901 29 K HN 0.401 8.749 8.250 0.164 0.000 0.475 30 G N 7.035 115.877 108.800 0.070 0.000 2.307 30 G HA2 -0.368 3.594 3.960 0.004 0.000 0.210 30 G HA3 -0.368 3.596 3.960 0.006 0.000 0.210 30 G C -0.512 174.350 174.900 -0.063 0.000 1.005 30 G CA -0.480 44.624 45.100 0.008 0.000 0.634 30 G HN 0.753 9.103 8.290 0.099 0.000 0.496 31 D N 3.641 123.993 120.400 -0.081 0.000 2.417 31 D HA 0.014 4.497 4.640 -0.262 0.000 0.250 31 D C -0.374 175.482 176.300 -0.740 0.000 1.166 31 D CA 1.974 55.786 54.000 -0.314 0.000 0.881 31 D CB 0.478 41.143 40.800 -0.226 0.000 1.164 31 D HN -0.139 8.173 8.370 0.028 0.075 0.467 32 M N 0.301 119.478 119.600 -0.704 0.000 2.114 32 M HA 0.235 4.551 4.480 -0.455 -0.108 0.280 32 M C -0.026 175.539 176.300 -1.224 0.000 1.209 32 M CA 1.678 56.571 55.300 -0.678 0.000 1.044 32 M CB 2.412 34.837 32.600 -0.292 0.000 1.404 32 M HN -0.025 7.978 8.290 -0.479 0.000 0.499 33 F N -6.474 113.414 119.950 -0.104 0.000 2.831 33 F HA 0.417 5.056 4.527 -0.082 -0.161 0.318 33 F C -0.950 174.786 175.800 -0.108 0.000 1.174 33 F CA -0.843 57.091 58.000 -0.109 0.000 0.918 33 F CB 4.256 43.158 39.000 -0.164 0.000 1.364 33 F HN -0.447 7.804 8.300 -0.081 0.000 0.475 34 I N -0.762 119.866 120.570 0.096 0.000 2.503 34 I HA 0.200 4.311 4.170 -0.100 0.000 0.282 34 I C -0.940 175.027 176.117 -0.250 0.000 1.059 34 I CA -0.420 60.813 61.300 -0.112 0.000 1.081 34 I CB 2.419 40.323 38.000 -0.160 0.000 1.210 34 I HN -0.176 8.217 8.210 0.174 -0.079 0.450 35 V N 8.733 128.536 119.914 -0.185 0.000 2.425 35 V HA -0.250 3.846 4.120 -0.040 0.000 0.276 35 V C -1.188 174.793 176.094 -0.189 0.000 1.017 35 V CA 1.603 63.832 62.300 -0.119 0.000 1.062 35 V CB -0.751 31.037 31.823 -0.058 0.000 0.997 35 V HN 0.212 8.324 8.190 -0.131 0.000 0.476 36 H N 6.765 125.908 119.070 0.121 0.000 2.422 36 H HA 0.189 4.812 4.556 0.111 0.000 0.303 36 H C -0.161 175.257 175.328 0.150 0.000 1.033 36 H CA 1.420 57.561 56.048 0.154 0.000 1.335 36 H CB 2.033 31.943 29.762 0.247 0.000 1.458 36 H HN -0.258 8.150 8.280 0.214 0.000 0.556 37 N N -1.157 117.738 118.700 0.325 0.000 2.258 37 N HA 0.129 4.962 4.740 0.155 0.000 0.299 37 N C -2.065 173.554 175.510 0.181 0.000 1.047 37 N CA -0.544 52.636 53.050 0.217 0.000 0.814 37 N CB 2.884 41.490 38.487 0.198 0.000 1.413 37 N HN -0.708 7.919 8.380 0.411 0.000 0.478 38 E N 4.403 124.674 120.200 0.119 0.000 2.014 38 E HA 0.084 4.499 4.350 0.108 0.000 0.275 38 E C -1.447 175.217 176.600 0.107 0.000 0.997 38 E CA -0.472 55.987 56.400 0.099 0.000 0.804 38 E CB 0.295 30.031 29.700 0.061 0.000 1.090 38 E HN 0.249 8.668 8.360 0.098 0.000 0.401 39 L N 4.466 125.779 121.223 0.150 0.000 2.505 39 L HA 0.120 4.528 4.340 0.113 0.000 0.226 39 L C 1.026 177.986 176.870 0.151 0.000 1.211 39 L CA -0.840 54.094 54.840 0.156 0.000 0.828 39 L CB 0.382 42.575 42.059 0.222 0.000 1.331 39 L HN -0.138 8.200 8.230 0.179 0.000 0.513 40 E N -0.637 119.658 120.200 0.159 0.000 2.405 40 E HA 0.029 4.447 4.350 0.113 0.000 0.249 40 E C -0.466 176.285 176.600 0.251 0.000 1.028 40 E CA -0.494 55.994 56.400 0.147 0.000 0.897 40 E CB 1.099 30.857 29.700 0.096 0.000 1.262 40 E HN 0.115 8.562 8.360 0.145 0.000 0.442 41 D N -2.295 118.220 120.400 0.191 0.000 2.882 41 D HA -0.236 4.491 4.640 0.144 0.000 0.229 41 D C -0.538 175.889 176.300 0.212 0.000 1.167 41 D CA 1.000 55.144 54.000 0.241 0.000 0.759 41 D CB -0.551 40.444 40.800 0.326 0.000 1.088 41 D HN 0.356 8.800 8.370 0.124 0.000 0.425 42 G N -5.567 103.266 108.800 0.055 0.000 2.417 42 G HA2 -0.398 3.477 3.960 -0.141 0.000 0.291 42 G HA3 -0.398 3.373 3.960 -0.315 0.000 0.291 42 G C -1.631 172.954 174.900 -0.525 0.000 1.094 42 G CA 0.164 45.136 45.100 -0.213 0.000 1.146 42 G HN 0.161 8.464 8.290 0.088 0.040 0.519 43 W N -1.194 120.098 121.300 -0.015 0.000 3.137 43 W HA 0.592 5.432 4.660 -0.042 -0.204 0.324 43 W C -1.898 174.627 176.519 0.011 0.000 1.253 43 W CA -1.320 56.019 57.345 -0.010 0.000 1.183 43 W CB 3.655 33.126 29.460 0.019 0.000 1.424 43 W HN -0.784 7.481 8.180 0.142 0.000 0.566 44 M N -2.760 117.011 119.600 0.285 0.000 2.414 44 M HA 0.351 5.139 4.480 0.234 -0.167 0.287 44 M C -2.290 174.160 176.300 0.250 0.000 1.181 44 M CA 0.117 55.542 55.300 0.208 0.000 0.933 44 M CB 4.594 37.242 32.600 0.080 0.000 1.732 44 M HN 0.307 8.802 8.290 0.343 0.000 0.486 45 W N 5.592 126.953 121.300 0.102 0.000 2.247 45 W HA 0.443 5.399 4.660 0.104 -0.233 0.394 45 W C -1.253 175.362 176.519 0.160 0.000 0.939 45 W CA -0.463 56.949 57.345 0.111 0.000 1.548 45 W CB 0.300 29.815 29.460 0.093 0.000 1.610 45 W HN 0.485 8.810 8.180 0.409 0.100 0.336 46 V N -0.369 119.455 119.914 -0.149 0.000 3.406 46 V HA 0.776 5.184 4.120 0.140 -0.205 0.305 46 V C -1.419 174.590 176.094 -0.142 0.000 1.136 46 V CA -2.899 59.369 62.300 -0.053 0.000 1.011 46 V CB 2.928 34.698 31.823 -0.090 0.000 1.221 46 V HN -0.641 7.426 8.190 -0.205 0.000 0.454 47 T N 0.026 114.629 114.554 0.081 0.000 3.050 47 T HA 0.369 4.892 4.350 -0.046 -0.200 0.310 47 T C -1.070 173.737 174.700 0.180 0.000 0.978 47 T CA -0.673 61.474 62.100 0.078 0.000 1.013 47 T CB 2.021 70.967 68.868 0.130 0.000 1.000 47 T HN -0.417 7.997 8.240 0.151 -0.084 0.447 48 N N 6.718 125.554 118.700 0.226 0.000 2.412 48 N HA -0.146 4.812 4.740 0.099 -0.159 0.258 48 N C 0.269 175.770 175.510 -0.015 0.000 1.236 48 N CA 0.460 53.602 53.050 0.153 0.000 0.882 48 N CB 0.659 39.281 38.487 0.224 0.000 1.066 48 N HN 0.094 8.582 8.380 0.179 0.000 0.465 49 L N 5.174 126.304 121.223 -0.154 0.000 2.240 49 L HA -0.075 4.238 4.340 -0.046 0.000 0.211 49 L C 1.744 178.567 176.870 -0.078 0.000 1.106 49 L CA 1.974 56.752 54.840 -0.104 0.000 0.793 49 L CB 0.116 42.088 42.059 -0.145 0.000 0.927 49 L HN -0.132 7.891 8.230 -0.346 0.000 0.446 50 R N 0.125 120.568 120.500 -0.095 0.000 2.055 50 R HA -0.260 4.052 4.340 -0.047 0.000 0.226 50 R C 1.882 178.178 176.300 -0.007 0.000 1.135 50 R CA 2.900 58.971 56.100 -0.048 0.000 0.959 50 R CB 0.269 30.542 30.300 -0.046 0.000 0.854 50 R HN -0.511 7.903 8.270 -0.155 -0.236 0.431 51 T N -5.098 109.467 114.554 0.018 0.000 3.067 51 T HA -0.098 4.269 4.350 0.029 0.000 0.261 51 T C 0.255 174.974 174.700 0.031 0.000 1.110 51 T CA 0.679 62.800 62.100 0.036 0.000 1.113 51 T CB 0.291 69.199 68.868 0.067 0.000 0.917 51 T HN -0.157 8.096 8.240 0.023 0.000 0.499 52 D N 0.000 120.416 120.400 0.026 0.000 2.723 52 D HA -0.278 4.510 4.640 0.027 -0.132 0.236 52 D C -1.290 175.030 176.300 0.033 0.000 1.138 52 D CA 1.794 55.810 54.000 0.027 0.000 0.676 52 D CB -1.104 39.709 40.800 0.021 0.000 1.069 52 D HN -0.127 8.127 8.370 0.017 0.126 0.430 53 E N -2.807 117.414 120.200 0.035 0.000 2.336 53 E HA 0.362 4.725 4.350 0.023 0.000 0.267 53 E C -2.031 174.542 176.600 -0.045 0.000 0.906 53 E CA -1.693 54.717 56.400 0.017 0.000 0.781 53 E CB 4.132 33.849 29.700 0.029 0.000 1.261 53 E HN -0.869 7.512 8.360 0.049 0.008 0.436 54 Q N 0.117 119.842 119.800 -0.124 0.000 2.222 54 Q HA 0.646 4.896 4.340 -0.453 -0.182 0.252 54 Q C -0.588 174.979 176.000 -0.723 0.000 0.926 54 Q CA -1.118 54.403 55.803 -0.470 0.000 0.899 54 Q CB 2.654 31.168 28.738 -0.374 0.000 1.250 54 Q HN 0.176 8.423 8.270 -0.039 0.000 0.441 55 G N -0.830 107.329 108.800 -1.069 0.000 2.650 55 G HA2 0.391 3.964 3.960 -0.646 0.000 0.310 55 G HA3 0.391 4.186 3.960 -0.276 0.000 0.310 55 G C -3.350 171.266 174.900 -0.473 0.000 1.270 55 G CA -0.287 44.408 45.100 -0.675 0.000 0.810 55 G HN 0.334 7.939 8.290 -1.141 0.000 0.493 56 L N -0.794 120.411 121.223 -0.031 0.000 2.343 56 L HA 0.661 5.302 4.340 0.188 -0.189 0.278 56 L C -0.197 176.880 176.870 0.346 0.000 0.996 56 L CA -0.914 54.042 54.840 0.194 0.000 0.831 56 L CB 1.740 43.907 42.059 0.180 0.000 1.232 56 L HN 0.010 8.254 8.230 0.024 0.000 0.413 57 I N -1.452 119.251 120.570 0.221 0.000 2.797 57 I HA 0.426 4.661 4.170 0.109 0.000 0.307 57 I C -2.238 173.749 176.117 -0.216 0.000 1.033 57 I CA -1.965 59.335 61.300 0.000 0.000 1.071 57 I CB 3.396 41.173 38.000 -0.371 0.000 1.255 57 I HN 0.030 8.319 8.210 0.132 0.000 0.445 58 V N 1.313 120.873 119.914 -0.590 0.000 2.567 58 V HA 0.302 4.014 4.120 -0.954 -0.164 0.289 58 V C 0.770 176.580 176.094 -0.474 0.000 1.049 58 V CA -1.735 60.087 62.300 -0.798 0.000 0.969 58 V CB 2.517 33.762 31.823 -0.963 0.000 0.995 58 V HN 0.112 7.976 8.190 -0.543 0.000 0.471 59 E N 5.537 125.505 120.200 -0.386 0.000 2.516 59 E HA -0.221 3.983 4.350 -0.244 0.000 0.199 59 E C -0.558 175.910 176.600 -0.220 0.000 1.069 59 E CA 2.245 58.492 56.400 -0.255 0.000 0.876 59 E CB -0.432 29.158 29.700 -0.184 0.000 0.843 59 E HN 0.513 8.612 8.360 -0.434 0.000 0.530 60 D N -2.380 117.865 120.400 -0.257 0.000 2.366 60 D HA -0.085 4.470 4.640 -0.143 0.000 0.205 60 D C 0.433 176.645 176.300 -0.148 0.000 1.022 60 D CA 1.156 55.047 54.000 -0.183 0.000 0.868 60 D CB 0.408 41.096 40.800 -0.186 0.000 0.953 60 D HN -0.087 7.970 8.370 -0.347 0.105 0.514 61 L N -1.530 119.581 121.223 -0.186 0.000 2.769 61 L HA 0.217 4.528 4.340 -0.049 0.000 0.240 61 L C -1.945 174.848 176.870 -0.129 0.000 1.163 61 L CA -0.368 54.407 54.840 -0.109 0.000 0.962 61 L CB 0.495 42.510 42.059 -0.074 0.000 1.258 61 L HN -0.671 7.252 8.230 -0.263 0.149 0.513 62 V N -7.136 112.680 119.914 -0.163 0.000 3.160 62 V HA 0.843 5.064 4.120 -0.107 -0.165 0.310 62 V C -1.746 174.294 176.094 -0.090 0.000 1.181 62 V CA -3.874 58.337 62.300 -0.147 0.000 1.047 62 V CB 4.329 36.008 31.823 -0.240 0.000 1.068 62 V HN -0.994 7.020 8.190 -0.167 0.076 0.441 63 E N -2.328 117.839 120.200 -0.056 0.000 2.369 63 E HA 0.365 4.685 4.350 -0.049 0.000 0.270 63 E C -1.022 175.559 176.600 -0.033 0.000 0.909 63 E CA -2.449 53.927 56.400 -0.040 0.000 0.775 63 E CB 2.921 32.608 29.700 -0.022 0.000 1.270 63 E HN 0.011 8.347 8.360 -0.040 0.000 0.445 64 E N 0.793 120.974 120.200 -0.032 0.000 2.290 64 E HA 0.009 4.342 4.350 -0.029 0.000 0.277 64 E C 0.015 176.603 176.600 -0.020 0.000 1.035 64 E CA -0.422 55.961 56.400 -0.027 0.000 0.873 64 E CB 0.535 30.219 29.700 -0.028 0.000 1.029 64 E HN 0.245 8.585 8.360 -0.033 0.000 0.419 65 V N 7.967 127.870 119.914 -0.018 0.000 2.258 65 V HA 0.022 4.133 4.120 -0.015 0.000 0.258 65 V C -1.144 174.940 176.094 -0.017 0.000 1.121 65 V CA 0.286 62.576 62.300 -0.017 0.000 0.942 65 V CB -0.968 30.845 31.823 -0.017 0.000 1.170 65 V HN -0.108 8.070 8.190 -0.019 0.000 0.487 66 S N 5.672 121.363 115.700 -0.015 0.000 2.543 66 S HA 0.280 4.742 4.470 -0.014 0.000 0.271 66 S C -1.126 173.467 174.600 -0.012 0.000 1.148 66 S CA 0.098 58.289 58.200 -0.014 0.000 0.914 66 S CB 1.617 64.809 63.200 -0.014 0.000 1.096 66 S HN -0.282 8.019 8.310 -0.015 0.000 0.471 67 G N 3.691 112.484 108.800 -0.011 0.000 2.340 67 G HA2 0.050 4.004 3.960 -0.009 0.000 0.298 67 G HA3 0.050 4.004 3.960 -0.009 0.000 0.298 67 G C -2.308 172.587 174.900 -0.009 0.000 1.498 67 G CA 0.361 45.455 45.100 -0.009 0.000 0.847 67 G HN -0.260 8.023 8.290 -0.011 0.000 0.594 68 P HA 0.008 4.424 4.420 -0.007 0.000 0.217 68 P C 0.058 177.354 177.300 -0.007 0.000 1.151 68 P CA 0.174 63.270 63.100 -0.007 0.000 0.828 68 P CB 0.590 32.287 31.700 -0.006 0.000 0.788 69 S N -0.620 115.076 115.700 -0.007 0.000 2.552 69 S HA -0.016 4.450 4.470 -0.006 0.000 0.289 69 S C -0.262 174.334 174.600 -0.008 0.000 1.304 69 S CA -0.506 57.690 58.200 -0.007 0.000 1.063 69 S CB 0.720 63.916 63.200 -0.007 0.000 0.848 69 S HN -0.407 7.899 8.310 -0.007 0.000 0.499 70 S N 3.534 119.230 115.700 -0.007 0.000 2.576 70 S HA 0.010 4.475 4.470 -0.009 0.000 0.276 70 S C 0.044 174.638 174.600 -0.010 0.000 1.339 70 S CA 0.417 58.612 58.200 -0.008 0.000 1.039 70 S CB 0.411 63.606 63.200 -0.007 0.000 0.902 70 S HN 0.427 8.733 8.310 -0.007 0.000 0.516 71 G N 0.000 108.793 108.800 -0.011 0.000 0.000 71 G HA2 0.000 nan 3.960 nan 0.000 0.000 71 G HA3 0.000 3.953 3.960 -0.012 0.000 0.000 71 G CA 0.000 45.092 45.100 -0.013 0.000 0.000 71 G HN 0.000 8.283 8.290 -0.011 0.000 0.000