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 3gso_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNCYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA CRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.306 176.300 0.010 0.000 1.140 0 M CA 0.000 55.301 55.300 0.002 0.000 0.988 0 M CB 0.000 32.609 32.600 0.015 0.000 1.302 1 I N 1.450 122.013 120.570 -0.013 0.000 2.618 1 I HA 0.404 4.585 4.170 0.018 0.000 0.284 1 I C -0.572 175.586 176.117 0.069 0.000 1.146 1 I CA 0.454 61.749 61.300 -0.008 0.000 1.425 1 I CB 0.536 38.481 38.000 -0.093 0.000 1.383 1 I HN 0.714 nan 8.210 nan 0.000 0.562 2 Q N 6.200 126.059 119.800 0.098 0.000 2.292 2 Q HA 0.549 4.899 4.340 0.018 0.000 0.270 2 Q C -1.204 174.909 176.000 0.188 0.000 1.024 2 Q CA -0.768 55.143 55.803 0.179 0.000 0.768 2 Q CB 2.456 31.279 28.738 0.142 0.000 1.250 2 Q HN 0.689 nan 8.270 nan 0.000 0.447 3 R N 0.950 121.610 120.500 0.268 0.000 2.534 3 R HA 0.442 4.793 4.340 0.018 0.000 0.301 3 R C -0.526 175.898 176.300 0.207 0.000 0.961 3 R CA -0.536 55.689 56.100 0.209 0.000 0.871 3 R CB 2.247 32.663 30.300 0.193 0.000 1.170 3 R HN 0.349 nan 8.270 nan 0.000 0.446 4 T N 3.944 118.576 114.554 0.131 0.000 2.889 4 T HA 0.328 4.689 4.350 0.018 0.000 0.291 4 T C -2.202 172.511 174.700 0.020 0.000 0.995 4 T CA -1.843 60.295 62.100 0.063 0.000 1.092 4 T CB 0.826 69.739 68.868 0.075 0.000 0.954 4 T HN 0.328 nan 8.240 nan 0.000 0.506 5 P HA 0.260 nan 4.420 nan 0.000 0.275 5 P C -0.734 176.571 177.300 0.009 0.000 1.227 5 P CA -0.409 62.679 63.100 -0.020 0.000 0.781 5 P CB 0.656 32.194 31.700 -0.270 0.000 0.906 6 K N 2.570 123.003 120.400 0.055 0.000 2.144 6 K HA 0.538 4.869 4.320 0.018 0.000 0.270 6 K C 0.027 176.648 176.600 0.035 0.000 1.005 6 K CA -0.538 55.777 56.287 0.047 0.000 0.932 6 K CB 0.676 33.214 32.500 0.064 0.000 1.021 6 K HN 0.456 nan 8.250 nan 0.000 0.462 7 I N 2.018 122.623 120.570 0.059 0.000 2.569 7 I HA 0.194 4.375 4.170 0.018 0.000 0.290 7 I C -0.748 175.462 176.117 0.156 0.000 1.088 7 I CA -0.677 60.672 61.300 0.082 0.000 1.047 7 I CB 2.119 40.144 38.000 0.043 0.000 1.237 7 I HN 0.409 nan 8.210 nan 0.000 0.421 8 Q N 4.921 124.878 119.800 0.263 0.000 2.356 8 Q HA 0.697 5.048 4.340 0.018 0.000 0.270 8 Q C -1.438 174.839 176.000 0.462 0.000 1.058 8 Q CA -0.888 55.124 55.803 0.348 0.000 0.802 8 Q CB 3.681 32.634 28.738 0.358 0.000 1.303 8 Q HN 0.391 nan 8.270 nan 0.000 0.444 9 V N 3.371 123.542 119.914 0.430 0.000 2.487 9 V HA 0.664 4.795 4.120 0.018 0.000 0.298 9 V C -1.110 175.286 176.094 0.504 0.000 1.028 9 V CA -0.683 61.811 62.300 0.322 0.000 0.860 9 V CB 0.694 32.657 31.823 0.234 0.000 0.991 9 V HN 0.790 nan 8.190 nan 0.000 0.427 10 Y N 1.454 121.830 120.300 0.127 0.000 2.774 10 Y HA 0.723 5.281 4.550 0.014 0.000 0.346 10 Y C -0.452 175.441 175.900 -0.011 0.000 1.222 10 Y CA -1.197 57.025 58.100 0.203 0.000 1.088 10 Y CB 0.825 39.398 38.460 0.190 0.000 1.354 10 Y HN 0.567 nan 8.280 nan 0.000 0.455 11 S N 0.830 116.682 115.700 0.254 0.000 2.608 11 S HA 0.467 4.947 4.470 0.018 0.000 0.291 11 S C 0.728 175.415 174.600 0.144 0.000 1.146 11 S CA -0.524 57.728 58.200 0.087 0.000 1.043 11 S CB 2.243 65.604 63.200 0.267 0.000 1.037 11 S HN 1.022 nan 8.310 nan 0.000 0.520 12 R N 0.714 121.225 120.500 0.019 0.000 2.073 12 R HA -0.064 4.287 4.340 0.018 0.000 0.234 12 R C -0.064 176.074 176.300 -0.269 0.000 1.134 12 R CA 1.421 57.419 56.100 -0.170 0.000 0.952 12 R CB -0.269 29.843 30.300 -0.314 0.000 0.850 12 R HN 0.851 nan 8.270 nan 0.000 0.433 13 H N -1.035 118.125 119.070 0.151 0.000 2.710 13 H HA 0.359 4.927 4.556 0.021 0.000 0.361 13 H C -2.370 173.043 175.328 0.141 0.000 1.175 13 H CA -2.540 53.580 56.048 0.119 0.000 1.206 13 H CB 1.442 31.261 29.762 0.094 0.000 1.750 13 H HN 0.043 nan 8.280 nan 0.000 0.553 14 P HA 0.027 nan 4.420 nan 0.000 0.261 14 P C -1.039 176.377 177.300 0.192 0.000 1.183 14 P CA 0.146 63.360 63.100 0.190 0.000 0.761 14 P CB 0.337 32.116 31.700 0.132 0.000 0.785 15 A N 3.930 126.891 122.820 0.235 0.000 2.354 15 A HA 0.323 4.654 4.320 0.018 0.000 0.281 15 A C 0.070 177.744 177.584 0.149 0.000 1.174 15 A CA -0.144 52.044 52.037 0.252 0.000 0.828 15 A CB 0.053 19.372 19.000 0.533 0.000 1.099 15 A HN 0.533 nan 8.150 nan 0.000 0.516 16 E N 2.233 122.479 120.200 0.076 0.000 2.272 16 E HA 0.204 4.565 4.350 0.018 0.000 0.269 16 E C -1.048 175.555 176.600 0.006 0.000 0.877 16 E CA -1.169 55.256 56.400 0.041 0.000 0.755 16 E CB 1.453 31.167 29.700 0.023 0.000 1.192 16 E HN 0.701 nan 8.360 nan 0.000 0.422 17 N N 0.867 119.579 118.700 0.019 0.000 2.412 17 N HA 0.056 4.807 4.740 0.018 0.000 0.254 17 N C 1.013 176.512 175.510 -0.019 0.000 1.232 17 N CA 1.372 54.426 53.050 0.007 0.000 0.880 17 N CB 0.829 39.332 38.487 0.028 0.000 1.076 17 N HN 0.918 nan 8.380 nan 0.000 0.458 18 G N 1.079 109.856 108.800 -0.038 0.000 2.184 18 G HA2 -0.311 3.660 3.960 0.018 0.000 0.264 18 G HA3 -0.311 3.660 3.960 0.018 0.000 0.264 18 G C -0.116 174.746 174.900 -0.063 0.000 0.975 18 G CA 0.230 45.304 45.100 -0.042 0.000 0.642 18 G HN 0.562 nan 8.290 nan 0.000 0.536 19 K N 0.869 121.217 120.400 -0.087 0.000 2.358 19 K HA 0.533 4.864 4.320 0.018 0.000 0.260 19 K C 0.222 176.736 176.600 -0.143 0.000 0.956 19 K CA -0.324 55.910 56.287 -0.089 0.000 0.834 19 K CB 1.792 34.257 32.500 -0.057 0.000 1.102 19 K HN 0.125 nan 8.250 nan 0.000 0.431 20 S N 2.725 118.350 115.700 -0.125 0.000 2.558 20 S HA 0.009 4.489 4.470 0.018 0.000 0.293 20 S C -0.132 174.397 174.600 -0.119 0.000 1.292 20 S CA 0.195 58.302 58.200 -0.154 0.000 1.063 20 S CB 0.022 63.159 63.200 -0.104 0.000 0.831 20 S HN 0.642 nan 8.310 nan 0.000 0.499 21 N N 1.803 120.393 118.700 -0.183 0.000 3.243 21 N HA 0.522 5.273 4.740 0.018 0.000 0.280 21 N C -2.022 173.514 175.510 0.044 0.000 1.545 21 N CA -0.561 52.503 53.050 0.023 0.000 0.854 21 N CB 0.830 39.255 38.487 -0.102 0.000 1.612 21 N HN 0.489 nan 8.380 nan 0.000 0.577 22 F N 0.691 120.771 119.950 0.216 0.000 2.551 22 F HA 0.522 5.078 4.527 0.048 0.000 0.316 22 F C -0.096 175.693 175.800 -0.019 0.000 1.089 22 F CA -0.773 57.317 58.000 0.151 0.000 0.915 22 F CB 1.635 40.650 39.000 0.026 0.000 1.186 22 F HN 0.217 nan 8.300 nan 0.000 0.456 23 L N 4.296 125.365 121.223 -0.257 0.000 2.295 23 L HA 0.556 4.907 4.340 0.018 0.000 0.285 23 L C -0.976 175.667 176.870 -0.377 0.000 1.035 23 L CA -0.196 54.183 54.840 -0.769 0.000 0.806 23 L CB 0.594 41.738 42.059 -1.525 0.000 1.214 23 L HN 0.463 nan 8.230 nan 0.000 0.426 24 N N 3.411 121.827 118.700 -0.474 0.000 2.314 24 N HA 0.440 5.191 4.740 0.018 0.000 0.304 24 N C -1.521 173.781 175.510 -0.348 0.000 1.073 24 N CA -0.336 52.467 53.050 -0.412 0.000 0.822 24 N CB 1.924 39.897 38.487 -0.857 0.000 1.280 24 N HN 0.647 nan 8.380 nan 0.000 0.489 25 C N 3.278 122.544 119.300 -0.057 0.000 2.344 25 C HA 0.434 4.905 4.460 0.018 0.000 0.326 25 C C -1.051 174.103 174.990 0.274 0.000 1.201 25 C CA -0.748 58.314 59.018 0.073 0.000 1.410 25 C CB -1.212 26.547 27.740 0.032 0.000 2.070 25 C HN 0.670 nan 8.230 nan 0.000 0.445 26 Y N 6.780 127.210 120.300 0.217 0.000 2.353 26 Y HA 0.579 5.131 4.550 0.004 0.000 0.340 26 Y C -0.096 175.964 175.900 0.265 0.000 0.972 26 Y CA -0.606 57.676 58.100 0.304 0.000 1.157 26 Y CB 1.198 39.904 38.460 0.410 0.000 1.157 26 Y HN 0.665 nan 8.280 nan 0.000 0.495 27 V N 3.712 123.589 119.914 -0.061 0.000 2.459 27 V HA 0.935 5.066 4.120 0.018 0.000 0.295 27 V C -0.502 175.573 176.094 -0.032 0.000 1.029 27 V CA -0.276 61.981 62.300 -0.072 0.000 0.874 27 V CB 0.856 32.623 31.823 -0.092 0.000 0.985 27 V HN 0.841 nan 8.190 nan 0.000 0.438 28 S N 1.833 117.556 115.700 0.039 0.000 2.638 28 S HA 0.857 5.337 4.470 0.018 0.000 0.274 28 S C 0.615 175.346 174.600 0.219 0.000 1.157 28 S CA -0.024 58.233 58.200 0.095 0.000 0.826 28 S CB 1.249 64.335 63.200 -0.190 0.000 1.139 28 S HN 2.642 nan 8.310 nan 0.000 0.474 29 G N 0.313 109.180 108.800 0.111 0.000 2.153 29 G HA2 -0.185 3.786 3.960 0.018 0.000 0.252 29 G HA3 -0.185 3.786 3.960 0.018 0.000 0.252 29 G C -0.241 174.743 174.900 0.141 0.000 0.994 29 G CA 0.601 45.758 45.100 0.096 0.000 0.698 29 G HN 1.667 nan 8.290 nan 0.000 0.521 30 F N -0.641 119.359 119.950 0.084 0.000 2.432 30 F HA 0.911 5.443 4.527 0.009 0.000 0.329 30 F C 0.029 176.004 175.800 0.291 0.000 1.076 30 F CA -1.938 56.087 58.000 0.042 0.000 1.018 30 F CB 1.481 40.326 39.000 -0.258 0.000 1.201 30 F HN 0.170 nan 8.300 nan 0.000 0.489 31 H N 1.676 120.989 119.070 0.404 0.000 3.086 31 H HA 0.332 4.901 4.556 0.021 0.000 0.353 31 H C -3.012 172.605 175.328 0.482 0.000 1.134 31 H CA -1.494 54.821 56.048 0.445 0.000 1.248 31 H CB 3.139 33.031 29.762 0.216 0.000 1.878 31 H HN 0.487 nan 8.280 nan 0.000 0.527 32 P HA 0.039 nan 4.420 nan 0.000 0.286 32 P C 0.687 178.126 177.300 0.231 0.000 1.293 32 P CA -0.122 63.109 63.100 0.219 0.000 0.770 32 P CB 0.881 32.665 31.700 0.140 0.000 1.206 33 S N -2.547 113.018 115.700 -0.226 0.000 2.453 33 S HA -0.064 4.417 4.470 0.018 0.000 0.231 33 S C 0.740 175.337 174.600 -0.005 0.000 1.005 33 S CA 0.378 58.318 58.200 -0.434 0.000 0.949 33 S CB -0.953 61.511 63.200 -1.226 0.000 0.774 33 S HN 0.419 nan 8.310 nan 0.000 0.510 34 D N 1.320 121.711 120.400 -0.016 0.000 2.434 34 D HA 0.413 5.064 4.640 0.018 0.000 0.252 34 D C -0.639 175.677 176.300 0.027 0.000 1.185 34 D CA 0.277 54.263 54.000 -0.024 0.000 0.886 34 D CB 0.209 40.970 40.800 -0.064 0.000 1.148 34 D HN 0.452 nan 8.370 nan 0.000 0.483 35 I N 2.105 122.656 120.570 -0.032 0.000 2.842 35 I HA 0.237 4.418 4.170 0.018 0.000 0.297 35 I C -1.375 174.658 176.117 -0.140 0.000 1.380 35 I CA -0.698 60.540 61.300 -0.103 0.000 1.018 35 I CB 1.968 39.749 38.000 -0.364 0.000 1.311 35 I HN 0.253 nan 8.210 nan 0.000 0.439 36 E N 5.812 125.910 120.200 -0.169 0.000 2.158 36 E HA 0.650 5.011 4.350 0.018 0.000 0.271 36 E C -1.882 174.535 176.600 -0.306 0.000 0.911 36 E CA -0.639 55.649 56.400 -0.186 0.000 0.767 36 E CB 1.942 31.569 29.700 -0.122 0.000 1.120 36 E HN 0.393 nan 8.360 nan 0.000 0.405 37 V N 4.871 124.504 119.914 -0.468 0.000 2.525 37 V HA 0.338 4.469 4.120 0.018 0.000 0.299 37 V C -0.811 175.004 176.094 -0.465 0.000 1.034 37 V CA -0.930 60.976 62.300 -0.657 0.000 0.863 37 V CB 1.862 32.827 31.823 -1.431 0.000 0.999 37 V HN 0.702 nan 8.190 nan 0.000 0.423 38 D N 4.180 124.419 120.400 -0.268 0.000 2.350 38 D HA 0.610 5.261 4.640 0.018 0.000 0.245 38 D C -0.640 175.593 176.300 -0.111 0.000 1.036 38 D CA -0.330 53.582 54.000 -0.146 0.000 0.848 38 D CB 2.987 43.732 40.800 -0.092 0.000 1.307 38 D HN 0.302 nan 8.370 nan 0.000 0.469 39 L N 1.634 122.820 121.223 -0.061 0.000 2.309 39 L HA 0.474 4.825 4.340 0.018 0.000 0.282 39 L C -0.231 176.634 176.870 -0.007 0.000 1.036 39 L CA -0.726 54.093 54.840 -0.036 0.000 0.806 39 L CB 1.086 43.119 42.059 -0.045 0.000 1.220 39 L HN 0.113 nan 8.230 nan 0.000 0.429 40 L N 3.583 124.815 121.223 0.014 0.000 2.329 40 L HA 0.540 4.891 4.340 0.018 0.000 0.279 40 L C -0.278 176.585 176.870 -0.012 0.000 1.014 40 L CA -0.621 54.220 54.840 0.001 0.000 0.814 40 L CB 1.917 43.970 42.059 -0.010 0.000 1.257 40 L HN 0.521 nan 8.230 nan 0.000 0.424 41 K N 3.486 123.832 120.400 -0.091 0.000 2.394 41 K HA 0.265 4.595 4.320 0.018 0.000 0.260 41 K C -0.426 176.039 176.600 -0.226 0.000 0.967 41 K CA -0.482 55.612 56.287 -0.321 0.000 0.855 41 K CB 0.664 33.035 32.500 -0.214 0.000 1.101 41 K HN 0.647 nan 8.250 nan 0.000 0.433 42 N N 3.289 121.838 118.700 -0.252 0.000 2.727 42 N HA -0.219 4.532 4.740 0.018 0.000 0.249 42 N C 0.552 176.016 175.510 -0.076 0.000 1.048 42 N CA 1.456 54.426 53.050 -0.133 0.000 0.714 42 N CB -1.252 37.167 38.487 -0.114 0.000 0.959 42 N HN 1.117 nan 8.380 nan 0.000 0.544 43 G N -1.485 107.277 108.800 -0.063 0.000 2.205 43 G HA2 -0.326 3.645 3.960 0.018 0.000 0.261 43 G HA3 -0.326 3.645 3.960 0.018 0.000 0.261 43 G C -0.205 174.675 174.900 -0.034 0.000 0.980 43 G CA 0.677 45.755 45.100 -0.036 0.000 0.632 43 G HN 0.442 nan 8.290 nan 0.000 0.533 44 E N 0.385 120.560 120.200 -0.042 0.000 2.191 44 E HA 0.394 4.754 4.350 0.018 0.000 0.278 44 E C 0.517 177.102 176.600 -0.024 0.000 0.972 44 E CA -0.900 55.482 56.400 -0.030 0.000 0.804 44 E CB 1.292 30.975 29.700 -0.028 0.000 1.110 44 E HN 0.439 nan 8.360 nan 0.000 0.394 45 R N 3.259 123.747 120.500 -0.018 0.000 2.484 45 R HA 0.082 4.432 4.340 0.018 0.000 0.293 45 R C 0.009 176.307 176.300 -0.004 0.000 1.023 45 R CA -0.057 56.035 56.100 -0.014 0.000 1.037 45 R CB 0.062 30.352 30.300 -0.017 0.000 0.951 45 R HN 0.475 nan 8.270 nan 0.000 0.418 46 I N 5.036 125.609 120.570 0.004 0.000 2.471 46 I HA -0.046 4.135 4.170 0.018 0.000 0.286 46 I C 1.252 177.377 176.117 0.012 0.000 1.079 46 I CA 0.225 61.536 61.300 0.017 0.000 1.398 46 I CB 1.350 39.369 38.000 0.031 0.000 1.403 46 I HN 0.745 nan 8.210 nan 0.000 0.530 47 E N 4.275 124.482 120.200 0.013 0.000 2.112 47 E HA -0.087 4.274 4.350 0.018 0.000 0.190 47 E C 0.429 177.036 176.600 0.011 0.000 0.979 47 E CA 0.923 57.330 56.400 0.011 0.000 0.814 47 E CB 0.156 29.861 29.700 0.009 0.000 0.762 47 E HN 0.410 nan 8.360 nan 0.000 0.460 48 K N 1.564 121.971 120.400 0.011 0.000 2.265 48 K HA 0.217 4.548 4.320 0.018 0.000 0.242 48 K C -1.430 175.168 176.600 -0.004 0.000 1.137 48 K CA -0.207 56.083 56.287 0.005 0.000 1.082 48 K CB 0.902 33.409 32.500 0.011 0.000 1.731 48 K HN -0.145 nan 8.250 nan 0.000 0.392 49 V N 2.293 122.201 119.914 -0.011 0.000 2.487 49 V HA 0.288 4.419 4.120 0.018 0.000 0.298 49 V C -0.111 175.919 176.094 -0.106 0.000 1.028 49 V CA -0.911 61.369 62.300 -0.032 0.000 0.860 49 V CB 1.777 33.628 31.823 0.047 0.000 0.991 49 V HN 0.551 nan 8.190 nan 0.000 0.427 50 E N 2.547 122.532 120.200 -0.357 0.000 2.232 50 E HA 0.728 5.089 4.350 0.018 0.000 0.264 50 E C -1.189 174.974 176.600 -0.729 0.000 0.973 50 E CA -0.747 55.312 56.400 -0.568 0.000 0.849 50 E CB 2.040 31.314 29.700 -0.710 0.000 1.198 50 E HN 0.973 nan 8.360 nan 0.000 0.407 51 H N -2.489 116.227 119.070 -0.590 0.000 3.016 51 H HA 0.443 5.013 4.556 0.022 0.000 0.362 51 H C -0.828 174.396 175.328 -0.174 0.000 1.233 51 H CA -1.093 54.618 56.048 -0.562 0.000 1.124 51 H CB 0.754 29.801 29.762 -1.192 0.000 1.850 51 H HN 0.413 nan 8.280 nan 0.000 0.549 52 S N 0.455 116.231 115.700 0.128 0.000 2.608 52 S HA 0.102 4.582 4.470 0.018 0.000 0.261 52 S C -0.271 174.407 174.600 0.130 0.000 1.314 52 S CA -0.708 57.579 58.200 0.146 0.000 0.992 52 S CB 0.379 63.702 63.200 0.205 0.000 0.935 52 S HN 0.667 nan 8.310 nan 0.000 0.564 53 D N 0.968 121.411 120.400 0.072 0.000 2.390 53 D HA 0.166 4.817 4.640 0.018 0.000 0.249 53 D C 0.129 176.456 176.300 0.045 0.000 1.144 53 D CA -0.271 53.763 54.000 0.057 0.000 0.880 53 D CB 0.537 41.351 40.800 0.024 0.000 1.182 53 D HN 0.506 nan 8.370 nan 0.000 0.451 54 L N 2.383 123.637 121.223 0.051 0.000 2.601 54 L HA 0.010 4.361 4.340 0.018 0.000 0.277 54 L C 0.254 177.115 176.870 -0.015 0.000 1.219 54 L CA 1.115 55.966 54.840 0.018 0.000 0.915 54 L CB 0.192 42.257 42.059 0.009 0.000 1.160 54 L HN 0.281 nan 8.230 nan 0.000 0.494 55 S N 3.686 119.272 115.700 -0.191 0.000 2.794 55 S HA 0.895 5.376 4.470 0.018 0.000 0.299 55 S C -1.198 173.185 174.600 -0.360 0.000 1.179 55 S CA -0.367 57.628 58.200 -0.342 0.000 0.838 55 S CB 0.939 63.832 63.200 -0.512 0.000 1.206 55 S HN 0.578 nan 8.310 nan 0.000 0.523 56 F N 0.048 119.833 119.950 -0.275 0.000 2.668 56 F HA 0.790 5.333 4.527 0.027 0.000 0.309 56 F C -0.223 175.639 175.800 0.103 0.000 1.117 56 F CA -0.867 57.052 58.000 -0.135 0.000 0.951 56 F CB 0.782 39.603 39.000 -0.297 0.000 1.323 56 F HN 0.552 nan 8.300 nan 0.000 0.451 57 S N 0.536 116.434 115.700 0.329 0.000 2.713 57 S HA 0.395 4.876 4.470 0.018 0.000 0.277 57 S C 0.860 175.463 174.600 0.005 0.000 1.168 57 S CA -0.735 57.558 58.200 0.154 0.000 0.994 57 S CB 1.276 64.541 63.200 0.108 0.000 1.054 57 S HN 0.753 nan 8.310 nan 0.000 0.555 58 K N 1.094 121.423 120.400 -0.117 0.000 2.107 58 K HA -0.192 4.139 4.320 0.018 0.000 0.211 58 K C 1.284 177.586 176.600 -0.497 0.000 1.049 58 K CA 2.196 58.314 56.287 -0.282 0.000 0.927 58 K CB -0.807 31.581 32.500 -0.187 0.000 0.714 58 K HN 0.901 nan 8.250 nan 0.000 0.452 59 D N -2.050 118.177 120.400 -0.288 0.000 2.336 59 D HA -0.133 4.517 4.640 0.018 0.000 0.229 59 D C 0.129 176.359 176.300 -0.115 0.000 1.061 59 D CA 0.070 53.930 54.000 -0.233 0.000 0.875 59 D CB -0.504 40.257 40.800 -0.065 0.000 0.904 59 D HN 0.399 nan 8.370 nan 0.000 0.525 60 W N -0.871 120.401 121.300 -0.047 0.000 1.828 60 W HA -0.254 4.415 4.660 0.014 0.000 0.253 60 W C 0.154 176.463 176.519 -0.349 0.000 1.019 60 W CA 0.226 57.424 57.345 -0.246 0.000 0.447 60 W CB -2.337 26.930 29.460 -0.322 0.000 2.033 60 W HN -0.111 nan 8.180 nan 0.000 1.268 61 S N 1.003 116.700 115.700 -0.006 0.000 2.562 61 S HA 0.381 4.861 4.470 0.018 0.000 0.281 61 S C -0.010 174.454 174.600 -0.226 0.000 1.333 61 S CA -0.412 57.737 58.200 -0.085 0.000 1.052 61 S CB 0.291 63.498 63.200 0.011 0.000 0.884 61 S HN 0.050 nan 8.310 nan 0.000 0.506 62 F N 2.369 122.106 119.950 -0.354 0.000 2.370 62 F HA 0.491 5.024 4.527 0.010 0.000 0.324 62 F C 0.282 175.740 175.800 -0.570 0.000 1.116 62 F CA -0.551 57.102 58.000 -0.578 0.000 1.123 62 F CB 0.589 38.972 39.000 -1.028 0.000 1.238 62 F HN 0.574 nan 8.300 nan 0.000 0.536 63 Y N -0.291 120.002 120.300 -0.013 0.000 2.534 63 Y HA 0.829 5.378 4.550 -0.003 0.000 0.345 63 Y C -2.038 174.022 175.900 0.266 0.000 1.031 63 Y CA -1.839 56.321 58.100 0.100 0.000 1.022 63 Y CB 1.118 39.621 38.460 0.072 0.000 1.292 63 Y HN 0.457 nan 8.280 nan 0.000 0.459 64 L N 3.755 125.269 121.223 0.486 0.000 2.445 64 L HA 0.522 4.873 4.340 0.018 0.000 0.262 64 L C -1.585 175.589 176.870 0.507 0.000 0.974 64 L CA -1.087 54.006 54.840 0.422 0.000 0.822 64 L CB 2.545 44.824 42.059 0.367 0.000 1.339 64 L HN 0.740 nan 8.230 nan 0.000 0.409 65 L N 2.385 123.890 121.223 0.470 0.000 2.287 65 L HA 0.501 4.852 4.340 0.018 0.000 0.287 65 L C -1.243 175.832 176.870 0.340 0.000 1.022 65 L CA 0.153 55.285 54.840 0.487 0.000 0.814 65 L CB 0.809 43.113 42.059 0.409 0.000 1.217 65 L HN 0.284 nan 8.230 nan 0.000 0.420 66 Y N 5.211 125.663 120.300 0.252 0.000 2.361 66 Y HA 0.604 5.187 4.550 0.055 0.000 0.332 66 Y C -0.687 175.303 175.900 0.149 0.000 1.101 66 Y CA -0.199 57.982 58.100 0.135 0.000 1.137 66 Y CB 1.533 40.014 38.460 0.034 0.000 1.207 66 Y HN 0.603 nan 8.280 nan 0.000 0.463 67 Y N -0.928 119.453 120.300 0.134 0.000 2.558 67 Y HA 0.713 5.245 4.550 -0.030 0.000 0.333 67 Y C -1.121 174.864 175.900 0.141 0.000 1.125 67 Y CA -1.153 56.992 58.100 0.075 0.000 1.039 67 Y CB 1.716 40.190 38.460 0.023 0.000 1.331 67 Y HN 0.514 nan 8.280 nan 0.000 0.456 68 T N 1.418 116.141 114.554 0.282 0.000 2.923 68 T HA 0.326 4.687 4.350 0.018 0.000 0.311 68 T C -1.513 173.205 174.700 0.029 0.000 1.183 68 T CA -0.743 61.452 62.100 0.159 0.000 1.020 68 T CB 1.454 70.320 68.868 -0.004 0.000 1.165 68 T HN 0.777 nan 8.240 nan 0.000 0.482 69 E N 2.679 122.737 120.200 -0.236 0.000 2.360 69 E HA 0.480 4.841 4.350 0.018 0.000 0.269 69 E C -0.725 175.784 176.600 -0.150 0.000 1.022 69 E CA -0.192 55.816 56.400 -0.654 0.000 0.887 69 E CB 0.622 29.946 29.700 -0.628 0.000 0.990 69 E HN 0.450 nan 8.360 nan 0.000 0.426 70 F N -1.342 118.354 119.950 -0.423 0.000 2.668 70 F HA 0.454 4.991 4.527 0.017 0.000 0.309 70 F C -1.136 174.527 175.800 -0.228 0.000 1.117 70 F CA -1.400 56.430 58.000 -0.284 0.000 0.951 70 F CB 1.167 39.934 39.000 -0.389 0.000 1.323 70 F HN 0.036 nan 8.300 nan 0.000 0.451 71 T N 3.731 118.072 114.554 -0.356 0.000 2.842 71 T HA 0.494 4.855 4.350 0.018 0.000 0.308 71 T C -2.791 171.668 174.700 -0.401 0.000 1.041 71 T CA -1.148 60.702 62.100 -0.416 0.000 0.964 71 T CB 1.066 69.831 68.868 -0.173 0.000 0.972 71 T HN 0.352 nan 8.240 nan 0.000 0.460 72 P HA 0.225 nan 4.420 nan 0.000 0.267 72 P C -0.014 177.307 177.300 0.034 0.000 1.200 72 P CA -0.126 62.855 63.100 -0.198 0.000 0.772 72 P CB 0.454 32.094 31.700 -0.100 0.000 0.855 73 T N -2.242 112.425 114.554 0.188 0.000 2.887 73 T HA 0.290 4.650 4.350 0.018 0.000 0.292 73 T C 0.826 175.620 174.700 0.156 0.000 1.087 73 T CA -0.667 61.515 62.100 0.136 0.000 1.009 73 T CB 1.633 70.575 68.868 0.123 0.000 1.203 73 T HN 0.232 nan 8.240 nan 0.000 0.518 74 E N 0.649 120.908 120.200 0.097 0.000 2.110 74 E HA -0.158 4.203 4.350 0.018 0.000 0.193 74 E C 1.764 178.416 176.600 0.085 0.000 0.988 74 E CA 1.608 58.054 56.400 0.078 0.000 0.804 74 E CB 0.021 29.749 29.700 0.046 0.000 0.745 74 E HN 0.818 nan 8.360 nan 0.000 0.458 75 K N -0.230 120.222 120.400 0.087 0.000 2.284 75 K HA 0.051 4.381 4.320 0.018 0.000 0.198 75 K C 0.264 176.909 176.600 0.075 0.000 1.048 75 K CA 0.117 56.444 56.287 0.066 0.000 0.987 75 K CB 0.200 32.726 32.500 0.044 0.000 0.800 75 K HN -0.188 nan 8.250 nan 0.000 0.486 76 D N 2.774 123.247 120.400 0.120 0.000 2.383 76 D HA 0.081 4.732 4.640 0.018 0.000 0.252 76 D C -0.404 175.957 176.300 0.101 0.000 1.166 76 D CA 0.429 54.468 54.000 0.064 0.000 0.879 76 D CB 1.049 41.918 40.800 0.114 0.000 1.164 76 D HN 0.169 nan 8.370 nan 0.000 0.462 77 E N 1.854 122.011 120.200 -0.071 0.000 2.191 77 E HA 0.313 4.674 4.350 0.018 0.000 0.278 77 E C -0.673 175.843 176.600 -0.141 0.000 0.972 77 E CA -0.533 55.885 56.400 0.030 0.000 0.804 77 E CB 1.287 30.995 29.700 0.014 0.000 1.110 77 E HN 0.347 nan 8.360 nan 0.000 0.394 78 Y N 0.014 120.478 120.300 0.273 0.000 2.536 78 Y HA 0.680 5.243 4.550 0.020 0.000 0.347 78 Y C 0.210 176.210 175.900 0.166 0.000 1.000 78 Y CA -0.730 57.475 58.100 0.175 0.000 1.051 78 Y CB 2.274 40.793 38.460 0.099 0.000 1.259 78 Y HN 0.592 nan 8.280 nan 0.000 0.468 79 A N 0.386 123.335 122.820 0.217 0.000 2.581 79 A HA 0.774 5.105 4.320 0.018 0.000 0.290 79 A C -1.508 176.114 177.584 0.064 0.000 1.119 79 A CA -0.674 51.448 52.037 0.140 0.000 0.670 79 A CB 0.559 19.614 19.000 0.091 0.000 1.280 79 A HN 1.093 nan 8.150 nan 0.000 0.425 80 C N -0.142 119.182 119.300 0.040 0.000 2.507 80 C HA 0.936 5.407 4.460 0.018 0.000 0.319 80 C C -0.322 174.649 174.990 -0.032 0.000 1.208 80 C CA -0.778 58.230 59.018 -0.016 0.000 1.619 80 C CB 1.076 28.804 27.740 -0.021 0.000 2.230 80 C HN 1.077 nan 8.230 nan 0.000 0.492 81 R N 2.548 123.005 120.500 -0.071 0.000 2.439 81 R HA 0.754 5.104 4.340 0.018 0.000 0.310 81 R C -1.759 174.468 176.300 -0.122 0.000 0.955 81 R CA -0.298 55.758 56.100 -0.074 0.000 0.853 81 R CB 1.653 31.917 30.300 -0.060 0.000 1.171 81 R HN 0.816 nan 8.270 nan 0.000 0.449 82 V N 4.309 124.155 119.914 -0.112 0.000 2.540 82 V HA 0.438 4.569 4.120 0.018 0.000 0.302 82 V C -0.565 175.466 176.094 -0.105 0.000 1.035 82 V CA -0.947 61.261 62.300 -0.152 0.000 0.873 82 V CB 1.832 33.555 31.823 -0.166 0.000 0.992 82 V HN 0.722 nan 8.190 nan 0.000 0.428 83 N N 2.241 120.876 118.700 -0.108 0.000 2.240 83 N HA 0.566 5.317 4.740 0.018 0.000 0.302 83 N C -1.345 174.158 175.510 -0.012 0.000 1.106 83 N CA -0.424 52.594 53.050 -0.054 0.000 0.778 83 N CB 2.007 40.461 38.487 -0.055 0.000 1.431 83 N HN 0.933 nan 8.380 nan 0.000 0.479 84 H N 1.005 120.012 119.070 -0.104 0.000 3.037 84 H HA 0.139 4.705 4.556 0.018 0.000 0.336 84 H C 0.048 175.353 175.328 -0.039 0.000 1.323 84 H CA -0.472 55.521 56.048 -0.092 0.000 1.159 84 H CB 1.556 31.252 29.762 -0.111 0.000 1.882 84 H HN 0.255 nan 8.280 nan 0.000 0.535 85 V N 2.646 122.251 119.914 -0.516 0.000 2.453 85 V HA -0.231 3.900 4.120 0.018 0.000 0.252 85 V C 2.112 178.167 176.094 -0.066 0.000 1.068 85 V CA 3.180 65.322 62.300 -0.263 0.000 1.070 85 V CB -0.676 30.972 31.823 -0.292 0.000 0.664 85 V HN 0.896 nan 8.190 nan 0.000 0.461 86 T N -2.115 112.496 114.554 0.095 0.000 3.118 86 T HA 0.144 4.505 4.350 0.018 0.000 0.260 86 T C 0.557 175.323 174.700 0.111 0.000 1.139 86 T CA 0.270 62.471 62.100 0.169 0.000 1.085 86 T CB -0.400 68.646 68.868 0.297 0.000 0.934 86 T HN 0.381 nan 8.240 nan 0.000 0.518 87 L N 1.557 122.834 121.223 0.090 0.000 2.287 87 L HA 0.419 4.769 4.340 0.018 0.000 0.287 87 L C 1.150 178.033 176.870 0.022 0.000 1.022 87 L CA -0.708 54.162 54.840 0.050 0.000 0.814 87 L CB 1.792 43.878 42.059 0.044 0.000 1.217 87 L HN 0.027 nan 8.230 nan 0.000 0.420 88 S N 1.248 116.958 115.700 0.017 0.000 2.383 88 S HA -0.021 4.460 4.470 0.018 0.000 0.227 88 S C 0.601 175.201 174.600 0.000 0.000 1.026 88 S CA 0.963 59.167 58.200 0.007 0.000 0.981 88 S CB 0.010 63.215 63.200 0.008 0.000 0.818 88 S HN 0.568 nan 8.310 nan 0.000 0.472 89 Q N -0.008 119.793 119.800 0.001 0.000 2.451 89 Q HA 0.447 4.798 4.340 0.018 0.000 0.281 89 Q C -2.970 173.025 176.000 -0.008 0.000 1.099 89 Q CA -2.396 53.404 55.803 -0.005 0.000 0.806 89 Q CB 1.100 29.836 28.738 -0.004 0.000 1.419 89 Q HN 0.015 nan 8.270 nan 0.000 0.427 90 P HA 0.018 nan 4.420 nan 0.000 0.265 90 P C -0.721 176.568 177.300 -0.019 0.000 1.187 90 P CA 0.229 63.314 63.100 -0.024 0.000 0.766 90 P CB 0.499 32.180 31.700 -0.031 0.000 0.820 91 K N 3.176 123.562 120.400 -0.024 0.000 2.213 91 K HA 0.474 4.805 4.320 0.018 0.000 0.270 91 K C -0.815 175.775 176.600 -0.017 0.000 1.002 91 K CA -0.449 55.829 56.287 -0.015 0.000 0.868 91 K CB 0.353 32.844 32.500 -0.014 0.000 1.093 91 K HN 0.368 nan 8.250 nan 0.000 0.454 92 I N 4.679 125.247 120.570 -0.003 0.000 2.378 92 I HA 0.274 4.455 4.170 0.018 0.000 0.291 92 I C -0.913 175.220 176.117 0.025 0.000 0.992 92 I CA -1.174 60.129 61.300 0.006 0.000 1.154 92 I CB 1.968 39.972 38.000 0.007 0.000 1.315 92 I HN 0.288 nan 8.210 nan 0.000 0.448 93 V N 6.550 126.488 119.914 0.040 0.000 2.444 93 V HA 0.325 4.456 4.120 0.018 0.000 0.294 93 V C -0.013 176.143 176.094 0.104 0.000 1.022 93 V CA -0.942 61.400 62.300 0.070 0.000 0.850 93 V CB 1.730 33.601 31.823 0.081 0.000 0.992 93 V HN 0.632 nan 8.190 nan 0.000 0.426 94 K N 3.063 123.531 120.400 0.113 0.000 2.218 94 K HA 0.208 4.539 4.320 0.018 0.000 0.276 94 K C -0.536 176.209 176.600 0.241 0.000 1.022 94 K CA -0.457 55.923 56.287 0.157 0.000 0.946 94 K CB 1.061 33.627 32.500 0.110 0.000 1.000 94 K HN 0.668 nan 8.250 nan 0.000 0.468 95 W N 3.929 125.287 121.300 0.098 0.000 2.308 95 W HA 0.012 4.687 4.660 0.025 0.000 0.324 95 W C -0.461 176.130 176.519 0.120 0.000 1.387 95 W CA -0.056 57.359 57.345 0.116 0.000 1.250 95 W CB 0.289 29.829 29.460 0.132 0.000 1.257 95 W HN 0.426 nan 8.180 nan 0.000 0.554 96 D N 6.039 126.316 120.400 -0.205 0.000 2.454 96 D HA 0.144 4.795 4.640 0.018 0.000 0.247 96 D C 1.346 177.325 176.300 -0.534 0.000 1.129 96 D CA -0.503 53.291 54.000 -0.344 0.000 0.877 96 D CB 0.866 41.604 40.800 -0.104 0.000 1.082 96 D HN 0.631 nan 8.370 nan 0.000 0.537 97 R N 2.284 122.255 120.500 -0.882 0.000 2.189 97 R HA -0.034 4.317 4.340 0.018 0.000 0.223 97 R C -0.028 176.136 176.300 -0.228 0.000 1.092 97 R CA 0.728 56.453 56.100 -0.626 0.000 0.989 97 R CB 0.052 29.899 30.300 -0.756 0.000 0.876 97 R HN 0.169 nan 8.270 nan 0.000 0.457 98 D N 0.876 121.156 120.400 -0.200 0.000 2.363 98 D HA 0.040 4.690 4.640 0.018 0.000 0.220 98 D C 0.996 177.264 176.300 -0.055 0.000 0.994 98 D CA 0.410 54.352 54.000 -0.097 0.000 0.890 98 D CB 0.025 40.774 40.800 -0.086 0.000 0.906 98 D HN 0.273 nan 8.370 nan 0.000 0.530 99 M N 0.000 119.569 119.600 -0.052 0.000 2.572 99 M HA 0.000 4.491 4.480 0.018 0.000 0.227 99 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 99 M CB 0.000 32.603 32.600 0.006 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411