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 1bre_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcQASQDIS DYLIWYQQKL GKAPNLLIYD DATA SEQUENCE ASTLETGVPS RFSGSGSGTE YTFTISSLQP EDIATYYcQQ YDDLPYTFGQ DATA SEQUENCE GTKVEIK 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 0.000 176.316 176.300 0.027 0.000 2.045 1 D CA 0.000 54.012 54.000 0.020 0.000 0.868 1 D CB 0.000 40.806 40.800 0.010 0.000 0.688 2 I N 3.231 123.819 120.570 0.030 0.000 2.581 2 I HA 0.008 4.178 4.170 0.000 0.000 0.285 2 I C 0.057 176.199 176.117 0.042 0.000 1.129 2 I CA 0.455 61.776 61.300 0.035 0.000 1.397 2 I CB 0.729 38.750 38.000 0.034 0.000 1.399 2 I HN 0.096 nan 8.210 nan 0.000 0.537 3 Q N 6.332 126.159 119.800 0.045 0.000 2.286 3 Q HA 0.391 4.732 4.340 0.000 0.000 0.257 3 Q C -0.577 175.458 176.000 0.059 0.000 0.941 3 Q CA 0.151 55.986 55.803 0.053 0.000 0.912 3 Q CB 1.091 29.860 28.738 0.050 0.000 1.192 3 Q HN 0.398 nan 8.270 nan 0.000 0.410 4 M N 2.345 121.986 119.600 0.068 0.000 2.167 4 M HA 0.345 4.825 4.480 0.000 0.000 0.333 4 M C -0.794 175.561 176.300 0.093 0.000 1.030 4 M CA -0.451 54.893 55.300 0.073 0.000 0.963 4 M CB 1.102 33.741 32.600 0.064 0.000 1.589 4 M HN 0.533 nan 8.290 nan 0.000 0.431 5 T N 1.561 116.175 114.554 0.100 0.000 2.772 5 T HA 0.574 4.924 4.350 0.000 0.000 0.288 5 T C -0.292 174.485 174.700 0.129 0.000 0.994 5 T CA -0.746 61.417 62.100 0.104 0.000 0.951 5 T CB 1.856 70.778 68.868 0.089 0.000 0.933 5 T HN 0.603 nan 8.240 nan 0.000 0.447 6 Q N 1.817 121.700 119.800 0.138 0.000 2.312 6 Q HA 0.648 4.988 4.340 0.000 0.000 0.263 6 Q C -1.063 175.021 176.000 0.140 0.000 0.995 6 Q CA -0.598 55.307 55.803 0.169 0.000 0.853 6 Q CB 1.762 30.617 28.738 0.194 0.000 1.300 6 Q HN 0.731 nan 8.270 nan 0.000 0.448 7 S N 3.263 119.049 115.700 0.142 0.000 2.549 7 S HA 0.709 5.179 4.470 0.000 0.000 0.280 7 S C -2.614 172.047 174.600 0.101 0.000 1.109 7 S CA -1.469 56.794 58.200 0.105 0.000 0.905 7 S CB 1.558 64.809 63.200 0.084 0.000 1.081 7 S HN 0.524 nan 8.310 nan 0.000 0.477 8 P HA 0.402 nan 4.420 nan 0.000 0.302 8 P C 0.087 177.429 177.300 0.069 0.000 1.307 8 P CA -0.407 62.731 63.100 0.064 0.000 0.754 8 P CB 0.660 32.390 31.700 0.049 0.000 1.298 9 S N -1.260 114.474 115.700 0.057 0.000 2.404 9 S HA 0.047 4.518 4.470 0.000 0.000 0.223 9 S C 1.069 175.697 174.600 0.047 0.000 1.040 9 S CA 0.599 58.831 58.200 0.053 0.000 0.957 9 S CB -0.335 62.893 63.200 0.048 0.000 0.826 9 S HN 0.715 nan 8.310 nan 0.000 0.491 10 S N -0.021 115.705 115.700 0.045 0.000 2.570 10 S HA 0.843 5.313 4.470 0.000 0.000 0.286 10 S C -0.988 173.638 174.600 0.043 0.000 1.099 10 S CA -0.824 57.402 58.200 0.043 0.000 0.913 10 S CB 2.251 65.472 63.200 0.035 0.000 1.085 10 S HN 0.210 nan 8.310 nan 0.000 0.480 11 L N 0.332 121.583 121.223 0.047 0.000 2.510 11 L HA 0.914 5.254 4.340 0.000 0.000 0.252 11 L C -1.146 175.747 176.870 0.037 0.000 1.091 11 L CA -0.033 54.832 54.840 0.040 0.000 0.888 11 L CB 2.081 44.168 42.059 0.047 0.000 1.507 11 L HN 0.981 nan 8.230 nan 0.000 0.407 12 S N 0.019 115.735 115.700 0.027 0.000 2.587 12 S HA 0.966 5.436 4.470 0.000 0.000 0.269 12 S C -1.837 172.769 174.600 0.009 0.000 1.154 12 S CA -0.113 58.100 58.200 0.022 0.000 0.824 12 S CB 1.854 65.064 63.200 0.018 0.000 1.118 12 S HN 1.053 nan 8.310 nan 0.000 0.462 13 A N 1.039 123.862 122.820 0.005 0.000 2.594 13 A HA 0.665 4.986 4.320 0.000 0.000 0.301 13 A C -0.735 176.844 177.584 -0.008 0.000 1.022 13 A CA -0.705 51.327 52.037 -0.008 0.000 0.738 13 A CB 0.614 19.602 19.000 -0.019 0.000 1.263 13 A HN 0.625 nan 8.150 nan 0.000 0.409 14 S N 0.330 116.021 115.700 -0.014 0.000 2.593 14 S HA 0.454 4.924 4.470 0.000 0.000 0.269 14 S C 0.979 175.566 174.600 -0.021 0.000 1.334 14 S CA 0.065 58.256 58.200 -0.014 0.000 1.015 14 S CB 1.176 64.367 63.200 -0.016 0.000 0.912 14 S HN 2.017 nan 8.310 nan 0.000 0.541 15 V N 1.064 120.967 119.914 -0.018 0.000 2.814 15 V HA 0.423 4.543 4.120 0.000 0.000 0.307 15 V C 1.089 177.160 176.094 -0.038 0.000 1.089 15 V CA 0.339 62.624 62.300 -0.025 0.000 1.212 15 V CB -0.712 31.099 31.823 -0.019 0.000 0.912 15 V HN 1.496 nan 8.190 nan 0.000 0.497 16 G N 2.736 111.504 108.800 -0.055 0.000 2.221 16 G HA2 -0.187 3.773 3.960 0.000 0.000 0.265 16 G HA3 -0.187 3.773 3.960 0.000 0.000 0.265 16 G C -0.277 174.581 174.900 -0.070 0.000 1.041 16 G CA 0.355 45.414 45.100 -0.067 0.000 0.807 16 G HN 1.109 nan 8.290 nan 0.000 0.502 17 D N -0.695 119.661 120.400 -0.074 0.000 2.278 17 D HA 0.418 5.059 4.640 0.000 0.000 0.245 17 D C 0.686 176.927 176.300 -0.098 0.000 1.052 17 D CA -0.815 53.141 54.000 -0.073 0.000 0.834 17 D CB 1.146 41.913 40.800 -0.054 0.000 1.194 17 D HN 0.238 nan 8.370 nan 0.000 0.481 18 R N 1.907 122.349 120.500 -0.098 0.000 2.586 18 R HA 0.142 4.482 4.340 0.000 0.000 0.346 18 R C -1.073 175.153 176.300 -0.123 0.000 1.044 18 R CA 0.138 56.167 56.100 -0.119 0.000 1.004 18 R CB -0.560 29.681 30.300 -0.099 0.000 0.968 18 R HN 0.112 nan 8.270 nan 0.000 0.438 19 V N 3.882 123.698 119.914 -0.163 0.000 2.532 19 V HA 0.457 4.577 4.120 0.000 0.000 0.295 19 V C 0.317 176.288 176.094 -0.205 0.000 1.041 19 V CA -0.489 61.715 62.300 -0.161 0.000 0.926 19 V CB 1.993 33.726 31.823 -0.150 0.000 0.992 19 V HN 0.749 nan 8.190 nan 0.000 0.457 20 T N 5.110 119.576 114.554 -0.145 0.000 2.912 20 T HA 0.745 5.096 4.350 0.000 0.000 0.299 20 T C -0.986 173.673 174.700 -0.069 0.000 1.052 20 T CA -0.236 61.783 62.100 -0.134 0.000 0.996 20 T CB 1.085 69.897 68.868 -0.093 0.000 1.070 20 T HN 0.446 nan 8.240 nan 0.000 0.465 21 I N 2.628 123.169 120.570 -0.048 0.000 2.722 21 I HA 0.502 4.672 4.170 0.000 0.000 0.295 21 I C -0.109 176.069 176.117 0.103 0.000 1.161 21 I CA -0.900 60.426 61.300 0.043 0.000 1.032 21 I CB 2.706 40.754 38.000 0.081 0.000 1.244 21 I HN 0.680 nan 8.210 nan 0.000 0.421 22 T N 1.263 115.926 114.554 0.182 0.000 2.916 22 T HA 0.674 5.025 4.350 0.000 0.000 0.292 22 T C -1.000 173.900 174.700 0.333 0.000 1.055 22 T CA -0.619 61.636 62.100 0.259 0.000 1.009 22 T CB 1.832 70.799 68.868 0.165 0.000 1.118 22 T HN 0.605 nan 8.240 nan 0.000 0.497 23 c N 1.528 120.358 118.600 0.383 0.000 2.563 23 c HA 0.714 5.284 4.570 0.000 0.000 0.314 23 c C -0.798 173.434 174.090 0.236 0.000 1.199 23 c CA -0.465 56.035 56.329 0.285 0.000 1.564 23 c CB 1.610 44.254 42.510 0.223 0.000 2.173 23 c HN 1.036 nan 8.230 nan 0.000 0.485 24 Q N 2.015 121.916 119.800 0.169 0.000 2.339 24 Q HA 0.598 4.939 4.340 0.000 0.000 0.268 24 Q C -0.383 175.692 176.000 0.125 0.000 1.027 24 Q CA 0.036 55.927 55.803 0.147 0.000 0.759 24 Q CB 1.677 30.482 28.738 0.111 0.000 1.244 24 Q HN 0.869 nan 8.270 nan 0.000 0.464 25 A N 1.486 124.393 122.820 0.145 0.000 2.404 25 A HA 0.270 4.590 4.320 0.000 0.000 0.273 25 A C 0.956 178.593 177.584 0.088 0.000 1.144 25 A CA -0.134 51.972 52.037 0.115 0.000 0.806 25 A CB 0.209 19.302 19.000 0.155 0.000 1.080 25 A HN 0.875 nan 8.150 nan 0.000 0.509 26 S N 1.502 117.243 115.700 0.068 0.000 2.547 26 S HA 0.027 4.497 4.470 0.000 0.000 0.235 26 S C 0.546 175.176 174.600 0.050 0.000 0.980 26 S CA 0.976 59.209 58.200 0.055 0.000 0.941 26 S CB -0.212 63.017 63.200 0.048 0.000 0.763 26 S HN 0.850 nan 8.310 nan 0.000 0.532 27 Q N -0.201 119.633 119.800 0.056 0.000 2.534 27 Q HA 0.300 4.640 4.340 0.000 0.000 0.290 27 Q C -2.163 173.878 176.000 0.068 0.000 0.991 27 Q CA -0.763 55.071 55.803 0.051 0.000 0.783 27 Q CB 1.461 30.224 28.738 0.042 0.000 1.470 27 Q HN 0.081 nan 8.270 nan 0.000 0.406 28 D N 2.348 122.787 120.400 0.065 0.000 2.359 28 D HA 0.092 4.732 4.640 0.000 0.000 0.250 28 D C 0.872 177.232 176.300 0.099 0.000 1.264 28 D CA -0.054 53.996 54.000 0.084 0.000 0.911 28 D CB 0.398 41.236 40.800 0.063 0.000 1.056 28 D HN 0.605 nan 8.370 nan 0.000 0.499 29 I N 0.234 120.882 120.570 0.129 0.000 3.528 29 I HA -0.049 4.121 4.170 0.000 0.000 0.298 29 I C 0.273 176.481 176.117 0.152 0.000 1.281 29 I CA -0.212 61.153 61.300 0.108 0.000 1.269 29 I CB -0.524 37.497 38.000 0.035 0.000 1.013 29 I HN 0.070 nan 8.210 nan 0.000 0.512 30 S N 2.599 118.387 115.700 0.146 0.000 3.427 30 S HA -0.239 4.231 4.470 0.000 0.000 0.373 30 S C 0.439 174.969 174.600 -0.117 0.000 0.973 30 S CA 1.079 59.325 58.200 0.077 0.000 1.218 30 S CB -1.553 61.733 63.200 0.144 0.000 0.912 30 S HN 0.920 nan 8.310 nan 0.000 0.483 31 D N -2.726 117.716 120.400 0.070 0.000 3.059 31 D HA -0.217 4.423 4.640 0.000 0.000 0.213 31 D C -0.149 175.996 176.300 -0.260 0.000 1.144 31 D CA 1.353 55.380 54.000 0.046 0.000 0.975 31 D CB -1.611 39.186 40.800 -0.005 0.000 1.125 31 D HN 0.747 nan 8.370 nan 0.000 0.412 32 Y N 0.409 120.585 120.300 -0.205 0.000 2.603 32 Y HA 0.389 4.939 4.550 0.000 0.000 0.341 32 Y C 0.640 176.393 175.900 -0.245 0.000 1.272 32 Y CA -0.137 57.679 58.100 -0.472 0.000 1.891 32 Y CB -0.086 37.853 38.460 -0.869 0.000 1.910 32 Y HN 0.073 nan 8.280 nan 0.000 0.432 33 L N 2.828 124.043 121.223 -0.012 0.000 2.408 33 L HA 0.627 4.967 4.340 0.000 0.000 0.268 33 L C -1.350 175.398 176.870 -0.204 0.000 0.986 33 L CA -0.721 53.972 54.840 -0.245 0.000 0.820 33 L CB 1.552 43.161 42.059 -0.751 0.000 1.303 33 L HN 0.218 nan 8.230 nan 0.000 0.411 34 I N 3.333 123.638 120.570 -0.442 0.000 2.646 34 I HA 0.439 4.609 4.170 0.000 0.000 0.299 34 I C -1.658 173.971 176.117 -0.812 0.000 1.036 34 I CA -0.596 60.380 61.300 -0.539 0.000 1.074 34 I CB 2.046 39.620 38.000 -0.710 0.000 1.258 34 I HN 0.717 nan 8.210 nan 0.000 0.430 35 W N 6.201 127.244 121.300 -0.428 0.000 2.529 35 W HA 0.513 5.173 4.660 0.000 0.000 0.321 35 W C -1.152 175.104 176.519 -0.439 0.000 1.047 35 W CA -0.285 56.808 57.345 -0.421 0.000 1.216 35 W CB 1.284 30.418 29.460 -0.543 0.000 1.357 35 W HN 0.254 nan 8.180 nan 0.000 0.489 36 Y N 1.267 121.622 120.300 0.090 0.000 2.446 36 Y HA 0.335 4.886 4.550 0.000 0.000 0.345 36 Y C -0.036 175.862 175.900 -0.003 0.000 0.984 36 Y CA -1.430 56.712 58.100 0.070 0.000 1.058 36 Y CB 1.985 40.535 38.460 0.149 0.000 1.220 36 Y HN 0.293 nan 8.280 nan 0.000 0.455 37 Q N 2.997 122.830 119.800 0.055 0.000 2.347 37 Q HA 0.289 4.629 4.340 0.000 0.000 0.262 37 Q C -1.247 174.683 176.000 -0.117 0.000 0.980 37 Q CA -0.698 54.943 55.803 -0.271 0.000 0.867 37 Q CB 1.200 29.792 28.738 -0.243 0.000 1.242 37 Q HN 0.783 nan 8.270 nan 0.000 0.453 38 Q N 4.075 123.794 119.800 -0.135 0.000 2.508 38 Q HA 0.246 4.586 4.340 0.000 0.000 0.247 38 Q C -1.075 174.889 176.000 -0.060 0.000 1.047 38 Q CA -0.577 55.206 55.803 -0.034 0.000 0.783 38 Q CB 0.817 29.613 28.738 0.098 0.000 1.172 38 Q HN 0.429 nan 8.270 nan 0.000 0.515 39 K N 1.312 121.678 120.400 -0.056 0.000 2.402 39 K HA 0.005 4.325 4.320 0.000 0.000 0.265 39 K C -0.301 176.288 176.600 -0.018 0.000 0.978 39 K CA -0.013 56.255 56.287 -0.033 0.000 0.913 39 K CB 0.344 32.836 32.500 -0.014 0.000 0.954 39 K HN 0.521 nan 8.250 nan 0.000 0.511 40 L N 2.286 123.504 121.223 -0.007 0.000 2.874 40 L HA 0.090 4.430 4.340 0.000 0.000 0.270 40 L C 1.072 177.938 176.870 -0.006 0.000 1.404 40 L CA 1.110 55.949 54.840 -0.002 0.000 1.192 40 L CB -1.122 40.941 42.059 0.005 0.000 1.415 40 L HN 0.839 nan 8.230 nan 0.000 0.443 41 G N 0.020 108.813 108.800 -0.012 0.000 2.145 41 G HA2 -0.186 3.774 3.960 0.000 0.000 0.176 41 G HA3 -0.186 3.774 3.960 0.000 0.000 0.176 41 G C 0.122 175.007 174.900 -0.025 0.000 1.013 41 G CA -0.549 44.539 45.100 -0.019 0.000 0.689 41 G HN 0.426 nan 8.290 nan 0.000 0.506 42 K N -0.239 120.143 120.400 -0.029 0.000 2.395 42 K HA 0.899 5.219 4.320 0.000 0.000 0.245 42 K C 0.611 177.180 176.600 -0.051 0.000 1.017 42 K CA 0.112 56.380 56.287 -0.033 0.000 0.852 42 K CB 1.385 33.872 32.500 -0.021 0.000 1.311 42 K HN 0.764 nan 8.250 nan 0.000 0.452 43 A N 1.427 124.214 122.820 -0.054 0.000 2.406 43 A HA 0.391 4.711 4.320 0.000 0.000 0.243 43 A C -2.201 175.333 177.584 -0.083 0.000 1.082 43 A CA -0.852 51.137 52.037 -0.081 0.000 0.786 43 A CB -0.481 18.480 19.000 -0.066 0.000 1.029 43 A HN 0.398 nan 8.150 nan 0.000 0.495 44 P HA 0.164 nan 4.420 nan 0.000 0.276 44 P C -0.781 176.516 177.300 -0.005 0.000 1.235 44 P CA -0.076 62.942 63.100 -0.136 0.000 0.772 44 P CB 0.575 32.011 31.700 -0.439 0.000 0.871 45 N N 2.569 121.341 118.700 0.119 0.000 2.399 45 N HA 0.268 5.008 4.740 0.000 0.000 0.295 45 N C -0.568 175.114 175.510 0.288 0.000 1.048 45 N CA -0.680 52.465 53.050 0.158 0.000 0.886 45 N CB 1.657 40.184 38.487 0.067 0.000 1.185 45 N HN 0.354 nan 8.380 nan 0.000 0.487 46 L N 2.999 124.356 121.223 0.224 0.000 2.361 46 L HA 0.190 4.530 4.340 0.000 0.000 0.278 46 L C 0.613 177.477 176.870 -0.010 0.000 1.113 46 L CA -0.184 54.670 54.840 0.023 0.000 0.849 46 L CB 0.384 42.422 42.059 -0.035 0.000 1.155 46 L HN 0.555 nan 8.230 nan 0.000 0.452 47 L N 5.287 126.483 121.223 -0.045 0.000 2.347 47 L HA 0.254 4.595 4.340 0.000 0.000 0.196 47 L C 0.156 177.073 176.870 0.077 0.000 1.072 47 L CA 0.217 55.065 54.840 0.013 0.000 0.817 47 L CB 0.147 42.201 42.059 -0.008 0.000 1.029 47 L HN 0.492 nan 8.230 nan 0.000 0.478 48 I N -1.344 119.283 120.570 0.096 0.000 2.693 48 I HA 0.284 4.454 4.170 0.000 0.000 0.303 48 I C -1.103 175.072 176.117 0.096 0.000 1.025 48 I CA -0.668 60.727 61.300 0.158 0.000 1.086 48 I CB 2.047 40.255 38.000 0.346 0.000 1.268 48 I HN -0.050 nan 8.210 nan 0.000 0.440 49 Y N 4.164 124.456 120.300 -0.013 0.000 2.354 49 Y HA 0.511 5.061 4.550 0.000 0.000 0.330 49 Y C -0.972 174.956 175.900 0.046 0.000 1.011 49 Y CA -2.232 55.830 58.100 -0.063 0.000 1.099 49 Y CB 0.822 39.238 38.460 -0.073 0.000 1.179 49 Y HN 0.784 nan 8.280 nan 0.000 0.442 50 D N 5.050 125.632 120.400 0.303 0.000 3.729 50 D HA 0.019 4.660 4.640 0.000 0.000 0.242 50 D C 0.710 177.019 176.300 0.015 0.000 1.091 50 D CA 1.273 55.343 54.000 0.116 0.000 1.096 50 D CB -1.088 39.717 40.800 0.008 0.000 0.901 50 D HN 1.913 nan 8.370 nan 0.000 0.416 51 A N 1.942 124.808 122.820 0.076 0.000 1.444 51 A HA -0.414 3.907 4.320 0.000 0.000 0.359 51 A C 2.068 179.802 177.584 0.251 0.000 1.627 51 A CA 2.636 54.825 52.037 0.254 0.000 1.086 51 A CB -2.093 17.146 19.000 0.398 0.000 1.473 51 A HN 1.306 nan 8.150 nan 0.000 0.720 52 S N -0.633 115.142 115.700 0.124 0.000 2.540 52 S HA 0.337 4.807 4.470 0.000 0.000 0.218 52 S C 0.724 175.345 174.600 0.036 0.000 0.977 52 S CA 0.928 59.185 58.200 0.095 0.000 0.918 52 S CB 0.324 63.564 63.200 0.066 0.000 0.806 52 S HN 1.394 nan 8.310 nan 0.000 0.496 53 T N 2.239 116.765 114.554 -0.047 0.000 2.771 53 T HA 0.551 4.901 4.350 0.000 0.000 0.291 53 T C -0.203 174.505 174.700 0.013 0.000 0.954 53 T CA -0.581 61.471 62.100 -0.079 0.000 1.045 53 T CB 0.148 68.868 68.868 -0.246 0.000 0.917 53 T HN -0.057 nan 8.240 nan 0.000 0.484 54 L N 3.806 125.064 121.223 0.059 0.000 2.436 54 L HA 0.497 4.838 4.340 0.000 0.000 0.265 54 L C 0.590 177.526 176.870 0.109 0.000 1.168 54 L CA -0.171 54.733 54.840 0.106 0.000 0.815 54 L CB 0.990 43.117 42.059 0.115 0.000 1.109 54 L HN 0.708 nan 8.230 nan 0.000 0.462 55 E N 0.318 120.587 120.200 0.115 0.000 2.349 55 E HA 0.195 4.545 4.350 0.000 0.000 0.265 55 E C -0.647 176.009 176.600 0.093 0.000 1.064 55 E CA -0.418 56.047 56.400 0.109 0.000 0.886 55 E CB 0.791 30.541 29.700 0.082 0.000 1.036 55 E HN 0.571 nan 8.360 nan 0.000 0.413 56 T N 0.905 115.509 114.554 0.084 0.000 2.853 56 T HA 0.460 4.810 4.350 0.000 0.000 0.298 56 T C 1.006 175.746 174.700 0.067 0.000 0.978 56 T CA 0.077 62.219 62.100 0.071 0.000 1.152 56 T CB 0.527 69.432 68.868 0.061 0.000 0.914 56 T HN 0.834 nan 8.240 nan 0.000 0.539 57 G N 1.912 110.754 108.800 0.071 0.000 2.184 57 G HA2 -0.168 3.792 3.960 0.000 0.000 0.206 57 G HA3 -0.168 3.792 3.960 0.000 0.000 0.206 57 G C -0.082 174.875 174.900 0.096 0.000 0.995 57 G CA -0.280 44.864 45.100 0.072 0.000 0.651 57 G HN 1.038 nan 8.290 nan 0.000 0.511 58 V N 2.063 122.045 119.914 0.112 0.000 2.407 58 V HA 0.508 4.629 4.120 0.000 0.000 0.278 58 V C -1.271 174.936 176.094 0.188 0.000 1.037 58 V CA -1.633 60.764 62.300 0.162 0.000 0.900 58 V CB 1.276 33.188 31.823 0.147 0.000 0.983 58 V HN 0.139 nan 8.190 nan 0.000 0.459 59 P HA 0.069 nan 4.420 nan 0.000 0.269 59 P C 0.814 178.202 177.300 0.147 0.000 1.211 59 P CA 0.179 63.379 63.100 0.167 0.000 0.781 59 P CB 0.501 32.290 31.700 0.149 0.000 0.877 60 S N 0.470 116.206 115.700 0.060 0.000 2.522 60 S HA -0.074 4.396 4.470 0.000 0.000 0.227 60 S C 1.573 176.158 174.600 -0.024 0.000 0.986 60 S CA 0.396 58.616 58.200 0.033 0.000 0.929 60 S CB -0.468 62.736 63.200 0.007 0.000 0.769 60 S HN 0.474 nan 8.310 nan 0.000 0.529 61 R N -0.331 120.111 120.500 -0.097 0.000 2.241 61 R HA 0.027 4.367 4.340 0.000 0.000 0.224 61 R C -0.345 175.738 176.300 -0.361 0.000 1.101 61 R CA 0.791 56.739 56.100 -0.255 0.000 0.995 61 R CB -0.414 29.664 30.300 -0.371 0.000 0.870 61 R HN 0.203 nan 8.270 nan 0.000 0.463 62 F N 1.684 121.567 119.950 -0.112 0.000 2.408 62 F HA 0.389 4.916 4.527 0.000 0.000 0.344 62 F C 0.220 175.933 175.800 -0.145 0.000 1.112 62 F CA -0.479 57.404 58.000 -0.196 0.000 1.096 62 F CB 1.792 40.808 39.000 0.026 0.000 1.129 62 F HN 0.081 nan 8.300 nan 0.000 0.486 63 S N 0.851 116.501 115.700 -0.083 0.000 2.607 63 S HA 0.926 5.396 4.470 0.000 0.000 0.273 63 S C -0.715 173.857 174.600 -0.046 0.000 1.148 63 S CA -1.021 57.161 58.200 -0.031 0.000 0.833 63 S CB 1.790 64.945 63.200 -0.076 0.000 1.130 63 S HN 0.917 nan 8.310 nan 0.000 0.470 64 G N 0.064 108.891 108.800 0.043 0.000 2.732 64 G HA2 0.595 4.555 3.960 0.000 0.000 0.295 64 G HA3 0.595 4.555 3.960 0.000 0.000 0.295 64 G C -1.287 173.677 174.900 0.106 0.000 1.456 64 G CA -0.484 44.664 45.100 0.079 0.000 1.050 64 G HN 0.666 nan 8.290 nan 0.000 0.525 65 S N -0.484 115.270 115.700 0.090 0.000 2.532 65 S HA 0.965 5.435 4.470 0.000 0.000 0.301 65 S C 0.204 174.860 174.600 0.093 0.000 1.083 65 S CA 0.110 58.349 58.200 0.066 0.000 1.025 65 S CB 1.859 65.064 63.200 0.008 0.000 1.056 65 S HN 1.710 nan 8.310 nan 0.000 0.494 66 G N 1.083 109.889 108.800 0.010 0.000 2.340 66 G HA2 0.522 4.482 3.960 0.000 0.000 0.298 66 G HA3 0.522 4.482 3.960 0.000 0.000 0.298 66 G C -1.631 173.030 174.900 -0.397 0.000 1.498 66 G CA -0.574 44.397 45.100 -0.214 0.000 0.847 66 G HN 0.823 nan 8.290 nan 0.000 0.594 67 S N -1.564 113.734 115.700 -0.670 0.000 2.615 67 S HA 0.814 5.284 4.470 0.000 0.000 0.268 67 S C 0.934 175.281 174.600 -0.421 0.000 1.146 67 S CA 0.479 58.415 58.200 -0.440 0.000 0.818 67 S CB 1.045 64.128 63.200 -0.195 0.000 1.111 67 S HN 2.706 nan 8.310 nan 0.000 0.465 68 G N 1.832 110.528 108.800 -0.173 0.000 2.952 68 G HA2 -0.397 3.563 3.960 0.000 0.000 0.346 68 G HA3 -0.397 3.563 3.960 0.000 0.000 0.346 68 G C 0.904 175.812 174.900 0.015 0.000 1.191 68 G CA 2.205 47.270 45.100 -0.060 0.000 0.961 68 G HN 1.981 nan 8.290 nan 0.000 0.588 69 T N -1.764 112.787 114.554 -0.006 0.000 3.170 69 T HA 0.514 4.864 4.350 0.000 0.000 0.288 69 T C 0.055 174.814 174.700 0.098 0.000 0.992 69 T CA 0.931 63.096 62.100 0.109 0.000 0.909 69 T CB 0.687 69.607 68.868 0.088 0.000 1.133 69 T HN 0.415 nan 8.240 nan 0.000 0.530 70 E N 1.497 121.639 120.200 -0.097 0.000 2.235 70 E HA 0.391 4.741 4.350 0.000 0.000 0.252 70 E C -1.633 174.827 176.600 -0.234 0.000 0.886 70 E CA -0.431 55.937 56.400 -0.053 0.000 0.767 70 E CB 1.348 31.032 29.700 -0.026 0.000 1.205 70 E HN 0.470 nan 8.360 nan 0.000 0.421 71 Y N 0.127 120.525 120.300 0.164 0.000 2.549 71 Y HA 0.525 5.075 4.550 0.000 0.000 0.339 71 Y C 0.711 176.792 175.900 0.301 0.000 1.053 71 Y CA -0.790 57.454 58.100 0.240 0.000 1.105 71 Y CB 1.881 40.539 38.460 0.329 0.000 1.258 71 Y HN 0.146 nan 8.280 nan 0.000 0.478 72 T N -0.594 114.183 114.554 0.371 0.000 2.909 72 T HA 0.581 4.931 4.350 0.000 0.000 0.299 72 T C -1.645 173.008 174.700 -0.079 0.000 1.073 72 T CA -0.699 61.499 62.100 0.163 0.000 0.999 72 T CB 1.946 70.849 68.868 0.058 0.000 1.098 72 T HN 0.362 nan 8.240 nan 0.000 0.477 73 F N 1.528 121.128 119.950 -0.583 0.000 2.495 73 F HA 0.709 5.236 4.527 0.000 0.000 0.327 73 F C -0.549 174.983 175.800 -0.447 0.000 1.103 73 F CA -0.538 56.942 58.000 -0.867 0.000 0.949 73 F CB 1.924 40.036 39.000 -1.480 0.000 1.142 73 F HN 0.707 nan 8.300 nan 0.000 0.457 74 T N 7.129 121.184 114.554 -0.832 0.000 2.886 74 T HA 0.568 4.918 4.350 0.000 0.000 0.292 74 T C -0.552 173.667 174.700 -0.802 0.000 1.012 74 T CA -0.438 61.269 62.100 -0.656 0.000 0.982 74 T CB 1.344 69.997 68.868 -0.359 0.000 1.018 74 T HN 0.391 nan 8.240 nan 0.000 0.451 75 I N 2.951 123.146 120.570 -0.624 0.000 2.460 75 I HA 0.191 4.361 4.170 0.000 0.000 0.277 75 I C 1.697 177.581 176.117 -0.387 0.000 1.057 75 I CA -0.628 60.330 61.300 -0.570 0.000 1.179 75 I CB 1.270 38.990 38.000 -0.466 0.000 1.329 75 I HN 0.784 nan 8.210 nan 0.000 0.478 76 S N 3.007 118.500 115.700 -0.345 0.000 2.359 76 S HA -0.170 4.300 4.470 0.000 0.000 0.223 76 S C 1.132 175.610 174.600 -0.204 0.000 1.039 76 S CA 1.199 59.257 58.200 -0.237 0.000 1.042 76 S CB -0.060 63.019 63.200 -0.202 0.000 0.915 76 S HN 0.554 nan 8.310 nan 0.000 0.439 77 S N 1.988 117.551 115.700 -0.230 0.000 2.622 77 S HA 0.511 4.981 4.470 0.000 0.000 0.283 77 S C -0.391 174.089 174.600 -0.200 0.000 1.197 77 S CA -0.931 57.162 58.200 -0.179 0.000 1.146 77 S CB 0.106 63.216 63.200 -0.149 0.000 1.007 77 S HN 0.463 nan 8.310 nan 0.000 0.478 78 L N 3.932 125.060 121.223 -0.160 0.000 2.489 78 L HA 0.303 4.644 4.340 0.000 0.000 0.285 78 L C 0.209 177.027 176.870 -0.087 0.000 1.259 78 L CA 1.409 56.176 54.840 -0.122 0.000 0.828 78 L CB 0.190 42.207 42.059 -0.071 0.000 1.094 78 L HN 0.770 nan 8.230 nan 0.000 0.524 79 Q N 2.451 122.227 119.800 -0.040 0.000 2.435 79 Q HA 0.280 4.620 4.340 0.000 0.000 0.282 79 Q C -2.059 173.962 176.000 0.034 0.000 1.020 79 Q CA -1.414 54.382 55.803 -0.011 0.000 0.820 79 Q CB 2.336 31.061 28.738 -0.022 0.000 1.436 79 Q HN 0.335 nan 8.270 nan 0.000 0.395 80 P HA -0.248 nan 4.420 nan 0.000 0.215 80 P C 0.668 178.010 177.300 0.069 0.000 1.157 80 P CA 1.594 64.721 63.100 0.045 0.000 0.874 80 P CB 0.137 31.856 31.700 0.032 0.000 0.790 81 E N -0.795 119.451 120.200 0.076 0.000 2.515 81 E HA -0.156 4.194 4.350 0.000 0.000 0.201 81 E C 0.587 177.280 176.600 0.155 0.000 1.071 81 E CA 0.754 57.213 56.400 0.098 0.000 0.880 81 E CB -0.775 28.982 29.700 0.095 0.000 0.828 81 E HN 0.237 nan 8.360 nan 0.000 0.540 82 D N 0.973 121.483 120.400 0.184 0.000 2.348 82 D HA 0.100 4.741 4.640 0.000 0.000 0.211 82 D C 0.431 176.908 176.300 0.295 0.000 0.998 82 D CA 0.123 54.313 54.000 0.316 0.000 0.873 82 D CB 0.036 41.017 40.800 0.302 0.000 0.925 82 D HN 0.261 nan 8.370 nan 0.000 0.524 83 I N 1.282 121.957 120.570 0.176 0.000 2.752 83 I HA 0.071 4.241 4.170 0.000 0.000 0.286 83 I C 0.853 177.028 176.117 0.096 0.000 1.180 83 I CA 0.261 61.642 61.300 0.135 0.000 1.404 83 I CB 0.153 38.204 38.000 0.085 0.000 1.389 83 I HN -0.042 nan 8.210 nan 0.000 0.549 84 A N 4.643 127.512 122.820 0.081 0.000 4.989 84 A HA 0.758 5.078 4.320 0.000 0.000 0.238 84 A C -0.746 176.783 177.584 -0.092 0.000 0.962 84 A CA -0.487 51.514 52.037 -0.061 0.000 0.608 84 A CB 1.095 19.958 19.000 -0.228 0.000 1.893 84 A HN 0.373 nan 8.150 nan 0.000 0.923 85 T N 0.529 114.917 114.554 -0.277 0.000 3.071 85 T HA 0.611 4.961 4.350 0.000 0.000 0.311 85 T C -2.029 172.403 174.700 -0.447 0.000 1.042 85 T CA 0.017 61.962 62.100 -0.258 0.000 1.028 85 T CB 0.663 69.403 68.868 -0.213 0.000 1.068 85 T HN 0.414 nan 8.240 nan 0.000 0.451 86 Y N 2.135 122.344 120.300 -0.152 0.000 2.341 86 Y HA 0.670 5.220 4.550 0.000 0.000 0.337 86 Y C -0.413 175.401 175.900 -0.143 0.000 1.014 86 Y CA -0.918 57.159 58.100 -0.039 0.000 1.111 86 Y CB 1.058 39.551 38.460 0.055 0.000 1.194 86 Y HN 0.579 nan 8.280 nan 0.000 0.462 87 Y N 1.206 121.697 120.300 0.319 0.000 2.570 87 Y HA 0.641 5.191 4.550 0.000 0.000 0.345 87 Y C 0.028 175.993 175.900 0.109 0.000 1.014 87 Y CA -1.410 56.849 58.100 0.265 0.000 1.063 87 Y CB 1.666 40.313 38.460 0.313 0.000 1.272 87 Y HN 0.765 nan 8.280 nan 0.000 0.477 88 c N 0.663 119.289 118.600 0.043 0.000 2.562 88 c HA 0.872 5.442 4.570 0.000 0.000 0.332 88 c C -0.951 173.001 174.090 -0.230 0.000 1.201 88 c CA -0.647 55.338 56.329 -0.573 0.000 1.803 88 c CB 1.404 43.289 42.510 -1.042 0.000 2.328 88 c HN 0.933 nan 8.230 nan 0.000 0.500 89 Q N 1.726 121.267 119.800 -0.431 0.000 2.263 89 Q HA 0.454 4.794 4.340 0.000 0.000 0.262 89 Q C -1.256 174.531 176.000 -0.354 0.000 0.984 89 Q CA -0.142 55.405 55.803 -0.426 0.000 0.813 89 Q CB 1.681 30.000 28.738 -0.698 0.000 1.299 89 Q HN 0.904 nan 8.270 nan 0.000 0.428 90 Q N 2.684 122.339 119.800 -0.243 0.000 2.304 90 Q HA 0.189 4.529 4.340 0.000 0.000 0.260 90 Q C -0.832 175.077 176.000 -0.152 0.000 0.965 90 Q CA 0.013 55.719 55.803 -0.163 0.000 0.898 90 Q CB 0.254 28.936 28.738 -0.093 0.000 1.196 90 Q HN 0.714 nan 8.270 nan 0.000 0.402 91 Y N -0.105 119.959 120.300 -0.392 0.000 2.713 91 Y HA 0.418 4.968 4.550 0.000 0.000 0.269 91 Y C 0.177 175.848 175.900 -0.383 0.000 1.106 91 Y CA -1.171 56.448 58.100 -0.801 0.000 1.174 91 Y CB -0.024 37.837 38.460 -0.998 0.000 1.186 91 Y HN 0.763 nan 8.280 nan 0.000 0.555 92 D N 1.425 121.665 120.400 -0.267 0.000 2.149 92 D HA -0.078 4.562 4.640 0.000 0.000 0.201 92 D C -0.151 176.075 176.300 -0.123 0.000 0.972 92 D CA 1.898 55.724 54.000 -0.289 0.000 0.835 92 D CB 0.278 41.033 40.800 -0.074 0.000 0.966 92 D HN 0.592 nan 8.370 nan 0.000 0.476 93 D N -1.231 119.231 120.400 0.103 0.000 2.745 93 D HA 0.110 4.750 4.640 0.000 0.000 0.221 93 D C -0.951 175.384 176.300 0.058 0.000 1.237 93 D CA -0.564 53.483 54.000 0.079 0.000 0.781 93 D CB 0.186 40.977 40.800 -0.015 0.000 1.575 93 D HN 0.045 nan 8.370 nan 0.000 0.482 94 L N 1.278 122.377 121.223 -0.207 0.000 2.426 94 L HA 0.320 4.660 4.340 0.000 0.000 0.271 94 L C -1.462 175.327 176.870 -0.136 0.000 1.169 94 L CA -1.212 53.422 54.840 -0.344 0.000 0.836 94 L CB 0.294 42.060 42.059 -0.489 0.000 1.112 94 L HN 0.302 nan 8.230 nan 0.000 0.465 95 P HA 0.009 nan 4.420 nan 0.000 0.271 95 P C -1.193 176.130 177.300 0.038 0.000 1.226 95 P CA -0.267 62.789 63.100 -0.075 0.000 0.765 95 P CB 0.334 32.020 31.700 -0.023 0.000 0.835 96 Y N 1.955 122.226 120.300 -0.049 0.000 2.496 96 Y HA 0.145 4.695 4.550 0.000 0.000 0.334 96 Y C 1.324 177.162 175.900 -0.102 0.000 1.080 96 Y CA -0.361 57.685 58.100 -0.089 0.000 1.355 96 Y CB -0.130 38.264 38.460 -0.111 0.000 1.193 96 Y HN 0.289 nan 8.280 nan 0.000 0.523 97 T N 2.161 116.744 114.554 0.048 0.000 2.786 97 T HA 0.593 4.943 4.350 0.000 0.000 0.283 97 T C -0.512 174.179 174.700 -0.015 0.000 0.992 97 T CA -0.791 61.333 62.100 0.041 0.000 0.954 97 T CB 0.419 69.325 68.868 0.064 0.000 0.934 97 T HN 0.161 nan 8.240 nan 0.000 0.440 98 F N 1.688 121.649 119.950 0.017 0.000 2.389 98 F HA 0.567 5.094 4.527 0.000 0.000 0.337 98 F C 1.531 177.365 175.800 0.057 0.000 1.112 98 F CA -0.067 57.945 58.000 0.020 0.000 1.192 98 F CB 0.718 39.696 39.000 -0.038 0.000 1.185 98 F HN 0.893 nan 8.300 nan 0.000 0.552 99 G N 0.614 109.584 108.800 0.284 0.000 2.580 99 G HA2 0.084 4.044 3.960 0.000 0.000 0.278 99 G HA3 0.084 4.044 3.960 0.000 0.000 0.278 99 G C 0.495 175.581 174.900 0.309 0.000 1.212 99 G CA -0.449 44.782 45.100 0.219 0.000 0.939 99 G HN 0.663 nan 8.290 nan 0.000 0.513 100 Q N -0.155 119.782 119.800 0.228 0.000 2.234 100 Q HA 0.047 4.387 4.340 0.000 0.000 0.206 100 Q C 0.995 177.152 176.000 0.263 0.000 0.980 100 Q CA 1.416 57.354 55.803 0.225 0.000 0.869 100 Q CB -0.495 28.328 28.738 0.142 0.000 0.912 100 Q HN 1.479 nan 8.270 nan 0.000 0.436 101 G N -0.082 108.799 108.800 0.134 0.000 2.911 101 G HA2 -0.146 3.814 3.960 0.000 0.000 0.686 101 G HA3 -0.146 3.814 3.960 0.000 0.000 0.686 101 G C -0.806 174.000 174.900 -0.157 0.000 1.136 101 G CA -0.169 44.724 45.100 -0.345 0.000 0.764 101 G HN 0.145 nan 8.290 nan 0.000 0.626 102 T N 3.031 117.503 114.554 -0.136 0.000 2.842 102 T HA 0.451 4.801 4.350 0.000 0.000 0.308 102 T C 0.501 175.230 174.700 0.049 0.000 1.041 102 T CA -0.561 61.556 62.100 0.028 0.000 0.964 102 T CB 1.388 70.339 68.868 0.137 0.000 0.972 102 T HN 0.699 nan 8.240 nan 0.000 0.460 103 K N 2.702 123.120 120.400 0.030 0.000 2.382 103 K HA 0.382 4.703 4.320 0.000 0.000 0.275 103 K C -0.896 175.766 176.600 0.103 0.000 1.009 103 K CA -0.242 56.074 56.287 0.048 0.000 0.970 103 K CB 0.469 32.989 32.500 0.034 0.000 0.934 103 K HN 0.311 nan 8.250 nan 0.000 0.479 104 V N 4.917 124.916 119.914 0.141 0.000 2.419 104 V HA 0.211 4.331 4.120 0.000 0.000 0.287 104 V C -0.866 175.302 176.094 0.124 0.000 1.017 104 V CA -0.714 61.686 62.300 0.167 0.000 0.844 104 V CB 1.419 33.431 31.823 0.315 0.000 1.011 104 V HN 0.832 nan 8.190 nan 0.000 0.429 105 E N 3.522 123.771 120.200 0.082 0.000 2.207 105 E HA 0.597 4.947 4.350 0.000 0.000 0.270 105 E C -1.143 175.486 176.600 0.048 0.000 0.927 105 E CA -0.995 55.441 56.400 0.060 0.000 0.799 105 E CB 3.081 32.807 29.700 0.044 0.000 1.172 105 E HN 0.443 nan 8.360 nan 0.000 0.404 106 I N 2.494 123.089 120.570 0.041 0.000 2.359 106 I HA 0.146 4.317 4.170 0.000 0.000 0.294 106 I C -0.016 176.113 176.117 0.021 0.000 0.987 106 I CA -0.258 61.059 61.300 0.029 0.000 1.225 106 I CB 0.896 38.914 38.000 0.029 0.000 1.366 106 I HN 0.313 nan 8.210 nan 0.000 0.466 107 K N 0.000 120.408 120.400 0.014 0.000 2.780 107 K HA 0.000 4.320 4.320 0.000 0.000 0.191 107 K CA 0.000 56.293 56.287 0.011 0.000 0.838 107 K CB 0.000 32.504 32.500 0.007 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543