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 3duu_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPSS LAVSAGERVT MScKSSRNQK NYLAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTINGVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLELK 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 0.000 176.309 176.300 0.016 0.000 2.045 1 D CA 0.000 54.011 54.000 0.018 0.000 0.868 1 D CB 0.000 40.810 40.800 0.016 0.000 0.688 2 I N 1.963 122.543 120.570 0.017 0.000 2.529 2 I HA 0.289 4.443 4.170 -0.027 0.000 0.284 2 I C 0.079 176.205 176.117 0.015 0.000 1.082 2 I CA -0.445 60.861 61.300 0.009 0.000 1.406 2 I CB 1.342 39.346 38.000 0.007 0.000 1.405 2 I HN 0.083 nan 8.210 nan 0.000 0.548 3 V N 7.862 127.786 119.914 0.016 0.000 2.448 3 V HA 0.399 4.503 4.120 -0.027 0.000 0.295 3 V C -0.243 175.872 176.094 0.034 0.000 1.025 3 V CA -0.523 61.793 62.300 0.026 0.000 0.859 3 V CB 1.749 33.587 31.823 0.025 0.000 0.988 3 V HN 0.415 nan 8.190 nan 0.000 0.431 4 L N 5.341 126.591 121.223 0.045 0.000 2.325 4 L HA 0.720 5.044 4.340 -0.027 0.000 0.281 4 L C 0.135 177.047 176.870 0.070 0.000 1.004 4 L CA -0.320 54.553 54.840 0.054 0.000 0.823 4 L CB 2.032 44.116 42.059 0.042 0.000 1.236 4 L HN 0.736 nan 8.230 nan 0.000 0.415 5 T N -0.109 114.487 114.554 0.070 0.000 2.863 5 T HA 0.655 4.989 4.350 -0.027 0.000 0.285 5 T C -0.594 174.161 174.700 0.091 0.000 1.009 5 T CA -0.793 61.352 62.100 0.076 0.000 0.989 5 T CB 1.902 70.807 68.868 0.061 0.000 1.004 5 T HN 0.575 nan 8.240 nan 0.000 0.455 6 Q N 1.484 121.344 119.800 0.100 0.000 2.310 6 Q HA 0.588 4.912 4.340 -0.027 0.000 0.270 6 Q C -1.069 174.998 176.000 0.111 0.000 1.025 6 Q CA -0.754 55.127 55.803 0.130 0.000 0.772 6 Q CB 2.319 31.149 28.738 0.154 0.000 1.253 6 Q HN 0.793 nan 8.270 nan 0.000 0.450 7 S N 3.025 118.795 115.700 0.115 0.000 2.482 7 S HA 0.718 5.172 4.470 -0.027 0.000 0.303 7 S C -2.506 172.146 174.600 0.087 0.000 1.091 7 S CA -1.672 56.580 58.200 0.086 0.000 1.057 7 S CB 1.080 64.321 63.200 0.068 0.000 1.031 7 S HN 0.347 nan 8.310 nan 0.000 0.485 8 P HA 0.365 nan 4.420 nan 0.000 0.279 8 P C 0.323 177.656 177.300 0.056 0.000 1.276 8 P CA -0.515 62.617 63.100 0.052 0.000 0.801 8 P CB 0.650 32.373 31.700 0.038 0.000 1.127 9 S N -1.192 114.535 115.700 0.045 0.000 2.382 9 S HA -0.017 4.437 4.470 -0.027 0.000 0.228 9 S C 1.124 175.745 174.600 0.035 0.000 1.027 9 S CA 1.127 59.351 58.200 0.039 0.000 0.991 9 S CB -0.295 62.925 63.200 0.033 0.000 0.823 9 S HN 0.685 nan 8.310 nan 0.000 0.469 10 S N -0.380 115.341 115.700 0.036 0.000 2.579 10 S HA 0.753 5.207 4.470 -0.027 0.000 0.272 10 S C -1.668 172.952 174.600 0.034 0.000 1.141 10 S CA -1.016 57.206 58.200 0.036 0.000 0.843 10 S CB 1.152 64.369 63.200 0.029 0.000 1.122 10 S HN 0.408 nan 8.310 nan 0.000 0.468 11 L N 0.460 121.705 121.223 0.037 0.000 2.540 11 L HA 1.063 5.387 4.340 -0.027 0.000 0.256 11 L C -1.108 175.778 176.870 0.027 0.000 1.001 11 L CA -1.137 53.719 54.840 0.027 0.000 0.843 11 L CB 1.292 43.363 42.059 0.020 0.000 1.436 11 L HN 0.838 nan 8.230 nan 0.000 0.410 12 A N 1.222 124.052 122.820 0.017 0.000 2.469 12 A HA 1.005 5.309 4.320 -0.027 0.000 0.299 12 A C -0.757 176.830 177.584 0.006 0.000 1.098 12 A CA -0.215 51.831 52.037 0.016 0.000 0.737 12 A CB 2.089 21.098 19.000 0.015 0.000 1.312 12 A HN 1.690 nan 8.150 nan 0.000 0.414 13 V N -2.188 117.729 119.914 0.005 0.000 3.300 13 V HA 0.740 4.844 4.120 -0.027 0.000 0.289 13 V C -0.336 175.756 176.094 -0.003 0.000 1.533 13 V CA -0.820 61.477 62.300 -0.005 0.000 1.059 13 V CB 1.124 32.938 31.823 -0.016 0.000 1.161 13 V HN 0.911 nan 8.190 nan 0.000 0.462 14 S N 0.845 116.540 115.700 -0.009 0.000 2.565 14 S HA 0.834 5.288 4.470 -0.027 0.000 0.290 14 S C 0.412 175.004 174.600 -0.015 0.000 1.150 14 S CA 0.029 58.224 58.200 -0.008 0.000 1.058 14 S CB 1.602 64.797 63.200 -0.007 0.000 1.032 14 S HN 1.673 nan 8.310 nan 0.000 0.510 15 A N 1.170 123.983 122.820 -0.012 0.000 2.555 15 A HA 0.484 4.787 4.320 -0.027 0.000 0.233 15 A C 1.517 179.084 177.584 -0.028 0.000 1.060 15 A CA 0.599 52.625 52.037 -0.019 0.000 0.759 15 A CB -0.942 18.051 19.000 -0.012 0.000 0.995 15 A HN 1.791 nan 8.150 nan 0.000 0.506 16 G N 0.248 109.023 108.800 -0.042 0.000 2.279 16 G HA2 -0.219 3.725 3.960 -0.027 0.000 0.223 16 G HA3 -0.219 3.725 3.960 -0.027 0.000 0.223 16 G C 0.438 175.305 174.900 -0.055 0.000 1.015 16 G CA 0.704 45.776 45.100 -0.046 0.000 0.621 16 G HN 1.420 nan 8.290 nan 0.000 0.506 17 E N 1.721 121.889 120.200 -0.052 0.000 2.620 17 E HA 0.488 4.822 4.350 -0.027 0.000 0.255 17 E C 0.252 176.804 176.600 -0.080 0.000 1.346 17 E CA -0.307 56.059 56.400 -0.057 0.000 1.013 17 E CB 0.533 30.206 29.700 -0.044 0.000 1.131 17 E HN 0.571 nan 8.360 nan 0.000 0.608 18 R N -0.261 120.191 120.500 -0.079 0.000 2.732 18 R HA 0.568 4.892 4.340 -0.027 0.000 0.278 18 R C -0.887 175.357 176.300 -0.093 0.000 0.976 18 R CA -0.659 55.381 56.100 -0.100 0.000 0.963 18 R CB 1.294 31.540 30.300 -0.089 0.000 1.150 18 R HN 0.474 nan 8.270 nan 0.000 0.478 19 V N -1.241 118.603 119.914 -0.117 0.000 3.178 19 V HA 0.665 4.768 4.120 -0.027 0.000 0.302 19 V C -0.907 175.111 176.094 -0.127 0.000 1.262 19 V CA -0.806 61.432 62.300 -0.104 0.000 1.030 19 V CB 2.024 33.789 31.823 -0.097 0.000 1.074 19 V HN 0.831 nan 8.190 nan 0.000 0.438 20 T N 3.637 118.133 114.554 -0.097 0.000 2.896 20 T HA 0.874 5.208 4.350 -0.027 0.000 0.297 20 T C -0.493 174.169 174.700 -0.064 0.000 1.108 20 T CA -0.634 61.404 62.100 -0.104 0.000 1.004 20 T CB 1.778 70.604 68.868 -0.070 0.000 1.159 20 T HN 1.209 nan 8.240 nan 0.000 0.499 21 M N -0.718 118.850 119.600 -0.055 0.000 2.683 21 M HA 0.813 5.277 4.480 -0.027 0.000 0.274 21 M C -1.247 175.147 176.300 0.158 0.000 1.272 21 M CA -0.915 54.411 55.300 0.043 0.000 0.833 21 M CB 2.236 34.867 32.600 0.053 0.000 1.708 21 M HN 0.367 nan 8.290 nan 0.000 0.463 22 S N 0.426 116.265 115.700 0.231 0.000 2.472 22 S HA 0.657 5.111 4.470 -0.027 0.000 0.303 22 S C -1.447 173.372 174.600 0.366 0.000 1.099 22 S CA -0.618 57.753 58.200 0.286 0.000 1.077 22 S CB 1.612 64.911 63.200 0.165 0.000 1.031 22 S HN 0.717 nan 8.310 nan 0.000 0.487 23 c N 4.042 122.882 118.600 0.401 0.000 2.351 23 c HA 0.809 5.363 4.570 -0.027 0.000 0.326 23 c C -0.656 173.568 174.090 0.224 0.000 1.272 23 c CA -0.652 55.807 56.329 0.216 0.000 1.650 23 c CB 0.367 42.858 42.510 -0.031 0.000 2.257 23 c HN 0.887 nan 8.230 nan 0.000 0.505 24 K N 3.395 123.884 120.400 0.149 0.000 2.463 24 K HA 0.565 4.869 4.320 -0.027 0.000 0.255 24 K C -0.666 175.992 176.600 0.096 0.000 0.942 24 K CA 0.077 56.425 56.287 0.101 0.000 0.814 24 K CB 1.607 34.145 32.500 0.063 0.000 1.122 24 K HN 0.682 nan 8.250 nan 0.000 0.425 25 S N 2.302 118.062 115.700 0.100 0.000 2.541 25 S HA 0.295 4.749 4.470 -0.027 0.000 0.283 25 S C 0.376 174.986 174.600 0.017 0.000 1.196 25 S CA -0.533 57.716 58.200 0.082 0.000 1.062 25 S CB 1.151 64.446 63.200 0.158 0.000 1.009 25 S HN 0.662 nan 8.310 nan 0.000 0.502 26 S N 2.790 118.493 115.700 0.005 0.000 2.481 26 S HA 0.113 4.567 4.470 -0.027 0.000 0.231 26 S C 1.296 175.874 174.600 -0.036 0.000 0.996 26 S CA 0.737 58.931 58.200 -0.011 0.000 0.942 26 S CB -0.352 62.845 63.200 -0.004 0.000 0.768 26 S HN 0.838 nan 8.310 nan 0.000 0.520 27 R N 0.068 120.548 120.500 -0.034 0.000 2.541 27 R HA -0.150 4.174 4.340 -0.027 0.000 0.394 27 R C -0.181 176.103 176.300 -0.026 0.000 0.315 27 R CA 1.306 57.384 56.100 -0.037 0.000 1.416 27 R CB -1.522 28.740 30.300 -0.063 0.000 1.875 27 R HN 0.640 nan 8.270 nan 0.000 0.241 28 N N -1.055 117.631 118.700 -0.023 0.000 1.975 28 N HA 0.003 4.726 4.740 -0.027 0.000 0.220 28 N C -0.415 175.055 175.510 -0.067 0.000 1.413 28 N CA 0.100 53.122 53.050 -0.047 0.000 0.722 28 N CB 0.447 38.896 38.487 -0.064 0.000 1.151 28 N HN 0.263 nan 8.380 nan 0.000 0.557 29 Q N -0.006 119.779 119.800 -0.024 0.000 2.489 29 Q HA -0.128 4.196 4.340 -0.027 0.000 0.259 29 Q C -1.101 174.886 176.000 -0.023 0.000 0.934 29 Q CA 1.025 56.818 55.803 -0.016 0.000 1.131 29 Q CB -0.717 28.000 28.738 -0.036 0.000 1.472 29 Q HN 0.356 nan 8.270 nan 0.000 0.560 30 K N 1.329 121.733 120.400 0.007 0.000 2.185 30 K HA 0.345 4.649 4.320 -0.027 0.000 0.269 30 K C -0.151 176.615 176.600 0.277 0.000 0.987 30 K CA -0.587 55.695 56.287 -0.009 0.000 0.865 30 K CB 0.862 33.254 32.500 -0.180 0.000 1.090 30 K HN 0.068 nan 8.250 nan 0.000 0.450 31 N N 2.867 121.719 118.700 0.252 0.000 2.462 31 N HA 0.109 4.833 4.740 -0.027 0.000 0.242 31 N C -0.536 175.197 175.510 0.371 0.000 1.010 31 N CA -0.151 53.128 53.050 0.381 0.000 0.939 31 N CB 0.373 39.101 38.487 0.402 0.000 1.127 31 N HN 0.398 nan 8.380 nan 0.000 0.509 32 Y N 2.655 123.074 120.300 0.197 0.000 2.603 32 Y HA 0.187 4.720 4.550 -0.028 0.000 0.341 32 Y C 0.311 176.206 175.900 -0.008 0.000 1.272 32 Y CA -0.483 57.721 58.100 0.174 0.000 1.891 32 Y CB 0.130 38.733 38.460 0.237 0.000 1.910 32 Y HN 0.379 nan 8.280 nan 0.000 0.432 33 L N 1.679 122.847 121.223 -0.091 0.000 2.493 33 L HA 0.894 5.218 4.340 -0.027 0.000 0.265 33 L C -1.401 175.280 176.870 -0.316 0.000 0.954 33 L CA -0.441 54.175 54.840 -0.374 0.000 0.844 33 L CB 1.460 42.906 42.059 -1.022 0.000 1.302 33 L HN 0.212 nan 8.230 nan 0.000 0.405 34 A N 3.450 126.095 122.820 -0.291 0.000 2.413 34 A HA 0.830 5.134 4.320 -0.027 0.000 0.307 34 A C -2.140 175.266 177.584 -0.297 0.000 1.087 34 A CA -0.466 51.437 52.037 -0.224 0.000 0.750 34 A CB 0.959 19.863 19.000 -0.161 0.000 1.296 34 A HN 0.731 nan 8.150 nan 0.000 0.423 35 W N 0.283 121.493 121.300 -0.150 0.000 2.529 35 W HA 0.641 5.284 4.660 -0.029 0.000 0.321 35 W C -1.225 175.198 176.519 -0.160 0.000 1.047 35 W CA 0.104 57.444 57.345 -0.009 0.000 1.216 35 W CB 1.300 30.771 29.460 0.019 0.000 1.357 35 W HN 0.566 nan 8.180 nan 0.000 0.489 36 Y N 1.609 122.181 120.300 0.452 0.000 2.364 36 Y HA 0.281 4.813 4.550 -0.029 0.000 0.340 36 Y C 0.115 176.184 175.900 0.282 0.000 0.975 36 Y CA -1.339 56.952 58.100 0.318 0.000 1.089 36 Y CB 1.803 40.434 38.460 0.286 0.000 1.192 36 Y HN 0.305 nan 8.280 nan 0.000 0.454 37 Q N 3.732 123.669 119.800 0.227 0.000 2.314 37 Q HA 0.255 4.579 4.340 -0.027 0.000 0.259 37 Q C -1.115 174.849 176.000 -0.060 0.000 0.951 37 Q CA -0.690 55.057 55.803 -0.094 0.000 0.909 37 Q CB 1.179 29.870 28.738 -0.078 0.000 1.236 37 Q HN 0.799 nan 8.270 nan 0.000 0.444 38 Q N 4.692 124.426 119.800 -0.110 0.000 2.506 38 Q HA 0.240 4.564 4.340 -0.027 0.000 0.242 38 Q C -1.060 174.890 176.000 -0.083 0.000 1.060 38 Q CA -0.437 55.343 55.803 -0.039 0.000 0.826 38 Q CB 0.794 29.560 28.738 0.048 0.000 1.169 38 Q HN 0.496 nan 8.270 nan 0.000 0.521 39 K N 3.879 124.237 120.400 -0.070 0.000 2.489 39 K HA 0.086 4.389 4.320 -0.027 0.000 0.278 39 K C -2.341 174.243 176.600 -0.027 0.000 1.000 39 K CA -1.291 54.968 56.287 -0.046 0.000 1.012 39 K CB 0.069 32.560 32.500 -0.016 0.000 0.903 39 K HN 0.413 nan 8.250 nan 0.000 0.485 40 P HA -0.147 nan 4.420 nan 0.000 0.257 40 P C 0.450 177.744 177.300 -0.009 0.000 1.162 40 P CA 1.177 64.271 63.100 -0.010 0.000 0.762 40 P CB 0.220 31.919 31.700 -0.002 0.000 0.753 41 G N 1.975 110.768 108.800 -0.011 0.000 2.179 41 G HA2 -0.258 3.686 3.960 -0.027 0.000 0.257 41 G HA3 -0.258 3.686 3.960 -0.027 0.000 0.257 41 G C -0.083 174.806 174.900 -0.018 0.000 1.010 41 G CA -0.143 44.949 45.100 -0.014 0.000 0.736 41 G HN 0.589 nan 8.290 nan 0.000 0.513 42 Q N -0.520 119.267 119.800 -0.022 0.000 2.496 42 Q HA 0.627 4.950 4.340 -0.027 0.000 0.286 42 Q C 0.081 176.060 176.000 -0.034 0.000 1.103 42 Q CA -0.421 55.368 55.803 -0.023 0.000 0.813 42 Q CB 1.760 30.489 28.738 -0.015 0.000 1.444 42 Q HN 0.438 nan 8.270 nan 0.000 0.443 43 S N 0.951 116.631 115.700 -0.033 0.000 2.564 43 S HA 0.329 4.782 4.470 -0.027 0.000 0.278 43 S C -2.350 172.232 174.600 -0.030 0.000 1.333 43 S CA -1.100 57.074 58.200 -0.044 0.000 1.048 43 S CB -0.099 63.079 63.200 -0.037 0.000 0.900 43 S HN 0.295 nan 8.310 nan 0.000 0.505 44 P HA 0.199 nan 4.420 nan 0.000 0.267 44 P C -0.544 176.811 177.300 0.091 0.000 1.200 44 P CA -0.232 62.876 63.100 0.013 0.000 0.772 44 P CB 0.412 32.068 31.700 -0.073 0.000 0.855 45 K N 2.572 123.055 120.400 0.138 0.000 2.292 45 K HA 0.361 4.664 4.320 -0.027 0.000 0.257 45 K C -0.873 175.823 176.600 0.159 0.000 0.940 45 K CA -1.018 55.338 56.287 0.115 0.000 0.811 45 K CB 0.848 33.366 32.500 0.030 0.000 1.120 45 K HN 0.253 nan 8.250 nan 0.000 0.428 46 L N 5.311 126.591 121.223 0.094 0.000 2.477 46 L HA 0.069 4.393 4.340 -0.027 0.000 0.272 46 L C 0.081 176.871 176.870 -0.133 0.000 1.157 46 L CA 0.417 55.166 54.840 -0.153 0.000 0.889 46 L CB 0.472 42.465 42.059 -0.109 0.000 1.158 46 L HN 0.842 nan 8.230 nan 0.000 0.473 47 L N 5.803 126.920 121.223 -0.177 0.000 2.265 47 L HA 0.367 4.691 4.340 -0.027 0.000 0.195 47 L C 0.330 177.141 176.870 -0.099 0.000 1.083 47 L CA 0.994 55.733 54.840 -0.167 0.000 0.798 47 L CB 0.058 41.995 42.059 -0.203 0.000 0.989 47 L HN 0.520 nan 8.230 nan 0.000 0.472 48 I N -1.195 119.350 120.570 -0.043 0.000 2.619 48 I HA 0.275 4.429 4.170 -0.027 0.000 0.292 48 I C -1.327 174.785 176.117 -0.007 0.000 1.100 48 I CA -0.929 60.354 61.300 -0.028 0.000 1.043 48 I CB 2.042 40.093 38.000 0.085 0.000 1.239 48 I HN 0.005 nan 8.210 nan 0.000 0.420 49 Y N 2.256 122.482 120.300 -0.124 0.000 2.633 49 Y HA 0.606 5.140 4.550 -0.028 0.000 0.339 49 Y C -0.763 175.115 175.900 -0.036 0.000 1.045 49 Y CA -1.750 56.229 58.100 -0.203 0.000 1.098 49 Y CB 0.620 38.817 38.460 -0.438 0.000 1.296 49 Y HN 0.580 nan 8.280 nan 0.000 0.494 50 W N 1.195 122.507 121.300 0.020 0.000 5.770 50 W HA -0.230 4.413 4.660 -0.028 0.000 0.389 50 W C 1.100 177.593 176.519 -0.044 0.000 1.469 50 W CA 2.249 59.566 57.345 -0.047 0.000 0.975 50 W CB -2.005 27.447 29.460 -0.014 0.000 2.622 50 W HN 1.561 nan 8.180 nan 0.000 1.500 51 A N -2.082 120.817 122.820 0.132 0.000 1.467 51 A HA -0.435 3.869 4.320 -0.027 0.000 0.224 51 A C 1.752 179.449 177.584 0.187 0.000 0.419 51 A CA 4.173 56.299 52.037 0.149 0.000 1.100 51 A CB -2.070 17.087 19.000 0.261 0.000 1.463 51 A HN 1.540 nan 8.150 nan 0.000 0.719 52 S N -1.916 113.858 115.700 0.123 0.000 2.632 52 S HA 0.404 4.858 4.470 -0.027 0.000 0.237 52 S C 0.409 174.990 174.600 -0.032 0.000 1.037 52 S CA 1.078 59.321 58.200 0.072 0.000 1.009 52 S CB 0.119 63.372 63.200 0.087 0.000 0.974 52 S HN 1.017 nan 8.310 nan 0.000 0.544 53 T N 3.721 118.178 114.554 -0.160 0.000 2.739 53 T HA 0.357 4.690 4.350 -0.027 0.000 0.298 53 T C 0.019 174.439 174.700 -0.466 0.000 0.929 53 T CA -0.323 61.560 62.100 -0.360 0.000 1.014 53 T CB 0.452 68.947 68.868 -0.622 0.000 0.914 53 T HN 0.306 nan 8.240 nan 0.000 0.509 54 R N 2.306 122.674 120.500 -0.220 0.000 2.640 54 R HA 0.110 4.434 4.340 -0.027 0.000 0.270 54 R C 0.694 176.912 176.300 -0.136 0.000 1.024 54 R CA -0.172 55.846 56.100 -0.137 0.000 1.085 54 R CB 0.411 30.689 30.300 -0.038 0.000 0.963 54 R HN 0.585 nan 8.270 nan 0.000 0.426 55 E N 1.232 121.419 120.200 -0.021 0.000 2.345 55 E HA 0.075 4.409 4.350 -0.027 0.000 0.259 55 E C -0.856 175.779 176.600 0.058 0.000 1.117 55 E CA -0.324 56.156 56.400 0.132 0.000 0.913 55 E CB 0.838 30.610 29.700 0.121 0.000 1.057 55 E HN 0.463 nan 8.360 nan 0.000 0.432 56 S N 1.420 117.155 115.700 0.059 0.000 2.546 56 S HA 0.379 4.833 4.470 -0.027 0.000 0.290 56 S C 1.097 175.708 174.600 0.020 0.000 1.290 56 S CA 0.196 58.414 58.200 0.030 0.000 1.069 56 S CB 0.228 63.438 63.200 0.017 0.000 0.846 56 S HN 0.985 nan 8.310 nan 0.000 0.495 57 G N 1.562 110.375 108.800 0.022 0.000 2.299 57 G HA2 -0.280 3.664 3.960 -0.027 0.000 0.237 57 G HA3 -0.280 3.664 3.960 -0.027 0.000 0.237 57 G C 0.161 175.081 174.900 0.033 0.000 1.027 57 G CA -0.113 45.001 45.100 0.023 0.000 0.619 57 G HN 0.828 nan 8.290 nan 0.000 0.513 58 V N 3.324 123.254 119.914 0.027 0.000 2.655 58 V HA 0.366 4.469 4.120 -0.027 0.000 0.300 58 V C -1.035 175.125 176.094 0.110 0.000 1.044 58 V CA -0.669 61.657 62.300 0.043 0.000 1.095 58 V CB 0.781 32.593 31.823 -0.019 0.000 0.952 58 V HN 0.245 nan 8.190 nan 0.000 0.485 59 P HA 0.130 nan 4.420 nan 0.000 0.268 59 P C -0.166 177.237 177.300 0.172 0.000 1.208 59 P CA -0.152 63.057 63.100 0.182 0.000 0.777 59 P CB 0.429 32.262 31.700 0.222 0.000 0.875 60 D N 0.511 120.952 120.400 0.069 0.000 2.355 60 D HA -0.067 4.557 4.640 -0.027 0.000 0.218 60 D C 1.573 177.863 176.300 -0.016 0.000 1.004 60 D CA 0.449 54.470 54.000 0.035 0.000 0.880 60 D CB -0.366 40.440 40.800 0.010 0.000 0.911 60 D HN 0.464 nan 8.370 nan 0.000 0.528 61 R N 0.165 120.616 120.500 -0.083 0.000 2.280 61 R HA 0.017 4.341 4.340 -0.027 0.000 0.207 61 R C -0.133 175.944 176.300 -0.372 0.000 1.043 61 R CA 0.265 56.222 56.100 -0.238 0.000 1.006 61 R CB -0.445 29.660 30.300 -0.325 0.000 0.885 61 R HN 0.034 nan 8.270 nan 0.000 0.467 62 F N 1.510 121.405 119.950 -0.093 0.000 2.404 62 F HA 0.327 4.837 4.527 -0.029 0.000 0.345 62 F C 0.002 175.723 175.800 -0.132 0.000 1.110 62 F CA -0.280 57.637 58.000 -0.138 0.000 1.130 62 F CB 2.020 40.948 39.000 -0.119 0.000 1.129 62 F HN -0.169 nan 8.300 nan 0.000 0.500 63 T N 2.114 116.663 114.554 -0.008 0.000 3.031 63 T HA 0.471 4.805 4.350 -0.027 0.000 0.305 63 T C 0.013 174.657 174.700 -0.093 0.000 0.985 63 T CA -0.918 61.159 62.100 -0.038 0.000 1.008 63 T CB 1.350 70.191 68.868 -0.045 0.000 1.005 63 T HN 0.820 nan 8.240 nan 0.000 0.444 64 G N 1.867 110.636 108.800 -0.053 0.000 2.448 64 G HA2 0.672 4.615 3.960 -0.027 0.000 0.285 64 G HA3 0.672 4.615 3.960 -0.027 0.000 0.285 64 G C -0.379 174.587 174.900 0.111 0.000 1.176 64 G CA -0.509 44.596 45.100 0.007 0.000 0.852 64 G HN 0.938 nan 8.290 nan 0.000 0.530 65 S N -0.955 114.868 115.700 0.205 0.000 2.615 65 S HA 0.934 5.388 4.470 -0.027 0.000 0.269 65 S C -0.132 174.652 174.600 0.306 0.000 1.161 65 S CA -0.079 58.243 58.200 0.203 0.000 0.817 65 S CB 1.609 64.870 63.200 0.102 0.000 1.131 65 S HN 2.539 nan 8.310 nan 0.000 0.467 66 G N 0.071 109.005 108.800 0.223 0.000 2.423 66 G HA2 0.454 4.398 3.960 -0.027 0.000 0.684 66 G HA3 0.454 4.398 3.960 -0.027 0.000 0.684 66 G C -0.609 174.373 174.900 0.136 0.000 1.309 66 G CA 0.013 45.194 45.100 0.135 0.000 0.950 66 G HN 2.284 nan 8.290 nan 0.000 0.587 67 S N -1.472 114.114 115.700 -0.189 0.000 2.615 67 S HA 0.941 5.394 4.470 -0.027 0.000 0.269 67 S C 1.309 175.665 174.600 -0.407 0.000 1.161 67 S CA 0.645 58.789 58.200 -0.093 0.000 0.817 67 S CB 1.296 64.497 63.200 0.001 0.000 1.131 67 S HN 2.971 nan 8.310 nan 0.000 0.467 68 G N 1.608 110.333 108.800 -0.125 0.000 3.434 68 G HA2 -0.430 3.514 3.960 -0.027 0.000 0.343 68 G HA3 -0.430 3.514 3.960 -0.027 0.000 0.343 68 G C 1.037 175.794 174.900 -0.239 0.000 1.240 68 G CA 2.342 47.361 45.100 -0.134 0.000 0.996 68 G HN 2.222 nan 8.290 nan 0.000 0.650 69 T N -2.653 111.684 114.554 -0.361 0.000 2.958 69 T HA 0.449 4.783 4.350 -0.027 0.000 0.256 69 T C 0.138 174.614 174.700 -0.375 0.000 0.983 69 T CA 1.081 63.026 62.100 -0.258 0.000 0.924 69 T CB 0.698 69.490 68.868 -0.126 0.000 1.136 69 T HN 0.408 nan 8.240 nan 0.000 0.506 70 D N 0.812 120.868 120.400 -0.574 0.000 2.381 70 D HA 0.626 5.250 4.640 -0.027 0.000 0.235 70 D C -1.306 174.670 176.300 -0.540 0.000 1.068 70 D CA -0.271 53.500 54.000 -0.381 0.000 0.832 70 D CB 1.068 41.760 40.800 -0.180 0.000 1.101 70 D HN 0.282 nan 8.370 nan 0.000 0.515 71 F N 0.535 120.558 119.950 0.122 0.000 2.577 71 F HA 0.658 5.180 4.527 -0.008 0.000 0.318 71 F C 0.322 176.329 175.800 0.346 0.000 1.065 71 F CA -0.850 57.279 58.000 0.215 0.000 0.929 71 F CB 2.360 41.471 39.000 0.184 0.000 1.237 71 F HN 0.080 nan 8.300 nan 0.000 0.468 72 T N 0.511 115.421 114.554 0.593 0.000 2.952 72 T HA 0.634 4.968 4.350 -0.027 0.000 0.305 72 T C -1.709 173.030 174.700 0.065 0.000 1.064 72 T CA -0.722 61.593 62.100 0.358 0.000 1.008 72 T CB 1.816 70.773 68.868 0.148 0.000 1.078 72 T HN 0.513 nan 8.240 nan 0.000 0.459 73 L N 2.221 123.176 121.223 -0.447 0.000 2.313 73 L HA 0.753 5.077 4.340 -0.027 0.000 0.283 73 L C -0.543 176.058 176.870 -0.448 0.000 1.013 73 L CA 0.099 54.413 54.840 -0.876 0.000 0.816 73 L CB 1.607 42.569 42.059 -1.828 0.000 1.236 73 L HN 0.955 nan 8.230 nan 0.000 0.419 74 T N 6.373 120.735 114.554 -0.320 0.000 2.829 74 T HA 0.639 4.973 4.350 -0.027 0.000 0.280 74 T C -0.292 174.247 174.700 -0.268 0.000 0.999 74 T CA -0.153 61.806 62.100 -0.236 0.000 0.983 74 T CB 1.118 69.893 68.868 -0.154 0.000 0.968 74 T HN 0.443 nan 8.240 nan 0.000 0.446 75 I N 3.348 123.740 120.570 -0.298 0.000 2.420 75 I HA 0.317 4.470 4.170 -0.027 0.000 0.282 75 I C -0.571 175.363 176.117 -0.304 0.000 1.019 75 I CA -0.941 60.110 61.300 -0.414 0.000 1.130 75 I CB 1.042 38.728 38.000 -0.522 0.000 1.262 75 I HN 0.535 nan 8.210 nan 0.000 0.454 76 N N 5.661 124.197 118.700 -0.274 0.000 2.602 76 N HA 0.504 5.227 4.740 -0.027 0.000 0.238 76 N C 0.410 175.810 175.510 -0.185 0.000 1.084 76 N CA -0.182 52.756 53.050 -0.188 0.000 0.952 76 N CB 1.074 39.476 38.487 -0.142 0.000 1.244 76 N HN 0.924 nan 8.380 nan 0.000 0.512 77 G N 0.442 109.145 108.800 -0.162 0.000 2.953 77 G HA2 -0.197 3.747 3.960 -0.027 0.000 0.203 77 G HA3 -0.197 3.747 3.960 -0.027 0.000 0.203 77 G C -0.368 174.446 174.900 -0.145 0.000 1.094 77 G CA -0.909 44.113 45.100 -0.131 0.000 1.016 77 G HN 0.415 nan 8.290 nan 0.000 0.535 78 V N 2.311 122.144 119.914 -0.135 0.000 2.475 78 V HA 0.096 4.200 4.120 -0.027 0.000 0.292 78 V C 0.969 177.022 176.094 -0.068 0.000 1.003 78 V CA 0.446 62.675 62.300 -0.119 0.000 1.120 78 V CB 0.843 32.617 31.823 -0.082 0.000 0.937 78 V HN 0.632 nan 8.190 nan 0.000 0.476 79 Q N 3.707 123.474 119.800 -0.055 0.000 2.199 79 Q HA 0.493 4.817 4.340 -0.027 0.000 0.232 79 Q C 1.334 177.345 176.000 0.019 0.000 0.969 79 Q CA 0.012 55.807 55.803 -0.014 0.000 0.925 79 Q CB 1.299 30.035 28.738 -0.004 0.000 1.198 79 Q HN 0.696 nan 8.270 nan 0.000 0.494 80 A N 0.945 123.780 122.820 0.024 0.000 1.972 80 A HA -0.204 4.099 4.320 -0.027 0.000 0.219 80 A C 1.753 179.372 177.584 0.057 0.000 1.169 80 A CA 1.687 53.745 52.037 0.035 0.000 0.635 80 A CB -0.239 18.777 19.000 0.026 0.000 0.810 80 A HN 0.748 nan 8.150 nan 0.000 0.446 81 E N 0.685 120.926 120.200 0.067 0.000 2.160 81 E HA -0.168 4.166 4.350 -0.027 0.000 0.195 81 E C 1.058 177.738 176.600 0.134 0.000 0.991 81 E CA 1.397 57.851 56.400 0.089 0.000 0.810 81 E CB -0.208 29.551 29.700 0.098 0.000 0.742 81 E HN 0.577 nan 8.360 nan 0.000 0.466 82 D N -0.059 120.444 120.400 0.173 0.000 2.371 82 D HA -0.058 4.566 4.640 -0.027 0.000 0.221 82 D C 0.407 176.879 176.300 0.287 0.000 0.986 82 D CA 0.173 54.354 54.000 0.301 0.000 0.899 82 D CB -0.169 40.788 40.800 0.263 0.000 0.902 82 D HN 0.197 nan 8.370 nan 0.000 0.530 83 L N 0.716 122.035 121.223 0.160 0.000 2.615 83 L HA 0.237 4.560 4.340 -0.027 0.000 0.271 83 L C 0.030 176.938 176.870 0.063 0.000 1.183 83 L CA 0.080 54.992 54.840 0.120 0.000 0.933 83 L CB -0.114 41.987 42.059 0.070 0.000 1.199 83 L HN 0.016 nan 8.230 nan 0.000 0.487 84 A N 3.740 126.574 122.820 0.025 0.000 2.452 84 A HA 0.521 4.825 4.320 -0.027 0.000 0.294 84 A C -1.599 175.827 177.584 -0.263 0.000 1.010 84 A CA -0.613 51.321 52.037 -0.172 0.000 0.613 84 A CB 0.678 19.473 19.000 -0.342 0.000 1.363 84 A HN 0.259 nan 8.150 nan 0.000 0.463 85 V N 0.780 120.515 119.914 -0.297 0.000 2.439 85 V HA 0.507 4.610 4.120 -0.027 0.000 0.282 85 V C -1.231 174.604 176.094 -0.431 0.000 1.039 85 V CA -0.087 62.051 62.300 -0.271 0.000 0.913 85 V CB 0.909 32.617 31.823 -0.191 0.000 0.983 85 V HN 0.658 nan 8.190 nan 0.000 0.460 86 Y N 4.172 124.418 120.300 -0.090 0.000 2.334 86 Y HA 0.561 5.095 4.550 -0.028 0.000 0.336 86 Y C -0.454 175.488 175.900 0.070 0.000 0.960 86 Y CA -0.604 57.558 58.100 0.103 0.000 1.164 86 Y CB 1.103 39.678 38.460 0.190 0.000 1.155 86 Y HN 0.529 nan 8.280 nan 0.000 0.478 87 Y N 2.260 122.829 120.300 0.449 0.000 2.330 87 Y HA 0.437 4.970 4.550 -0.029 0.000 0.336 87 Y C 0.525 176.628 175.900 0.339 0.000 1.036 87 Y CA -1.406 56.920 58.100 0.377 0.000 1.125 87 Y CB 0.921 39.578 38.460 0.328 0.000 1.194 87 Y HN 0.708 nan 8.280 nan 0.000 0.469 88 c N 2.894 121.574 118.600 0.133 0.000 2.534 88 c HA 0.749 5.303 4.570 -0.027 0.000 0.385 88 c C -0.327 173.726 174.090 -0.063 0.000 1.264 88 c CA -0.995 55.115 56.329 -0.364 0.000 2.342 88 c CB 0.559 42.582 42.510 -0.811 0.000 2.564 88 c HN 0.922 nan 8.230 nan 0.000 0.603 89 K N 2.519 122.802 120.400 -0.194 0.000 2.553 89 K HA 0.330 4.634 4.320 -0.027 0.000 0.250 89 K C -1.060 175.393 176.600 -0.246 0.000 0.953 89 K CA -0.032 56.100 56.287 -0.258 0.000 0.800 89 K CB 1.754 33.983 32.500 -0.452 0.000 1.243 89 K HN 0.992 nan 8.250 nan 0.000 0.435 90 Q N 1.454 121.136 119.800 -0.196 0.000 2.267 90 Q HA 0.256 4.580 4.340 -0.027 0.000 0.255 90 Q C -0.361 175.618 176.000 -0.035 0.000 0.923 90 Q CA -0.092 55.664 55.803 -0.078 0.000 0.925 90 Q CB 1.482 30.215 28.738 -0.010 0.000 1.195 90 Q HN 0.462 nan 8.270 nan 0.000 0.417 91 S N 1.650 117.405 115.700 0.092 0.000 2.624 91 S HA 0.110 4.564 4.470 -0.027 0.000 0.246 91 S C 0.182 174.975 174.600 0.322 0.000 1.072 91 S CA -0.565 57.724 58.200 0.149 0.000 1.045 91 S CB -0.327 62.942 63.200 0.115 0.000 0.851 91 S HN 0.716 nan 8.310 nan 0.000 0.480 92 Y N 2.347 122.725 120.300 0.131 0.000 2.395 92 Y HA 0.313 4.856 4.550 -0.012 0.000 0.293 92 Y C 0.439 176.317 175.900 -0.036 0.000 1.123 92 Y CA 0.714 58.822 58.100 0.012 0.000 1.227 92 Y CB 0.300 38.754 38.460 -0.011 0.000 1.012 92 Y HN 0.486 nan 8.280 nan 0.000 0.552 93 N N 0.551 119.332 118.700 0.134 0.000 2.747 93 N HA 0.268 4.992 4.740 -0.027 0.000 0.262 93 N C -1.057 174.479 175.510 0.042 0.000 1.261 93 N CA -0.011 53.073 53.050 0.055 0.000 0.809 93 N CB 0.251 38.800 38.487 0.103 0.000 1.450 93 N HN 0.287 nan 8.380 nan 0.000 0.560 94 L N 0.046 121.281 121.223 0.021 0.000 7.312 94 L HA -0.364 3.960 4.340 -0.027 0.000 0.053 94 L C -0.500 176.366 176.870 -0.006 0.000 1.661 94 L CA 0.757 55.602 54.840 0.008 0.000 1.520 94 L CB -0.747 41.316 42.059 0.006 0.000 2.860 94 L HN 0.534 nan 8.230 nan 0.000 1.142 95 R N -0.944 119.534 120.500 -0.036 0.000 2.584 95 R HA 0.663 4.987 4.340 -0.027 0.000 0.276 95 R C -1.500 174.720 176.300 -0.132 0.000 1.046 95 R CA -0.303 55.727 56.100 -0.117 0.000 0.906 95 R CB 2.209 32.405 30.300 -0.173 0.000 1.215 95 R HN 0.475 nan 8.270 nan 0.000 0.449 96 T N 2.458 116.891 114.554 -0.201 0.000 2.921 96 T HA 0.522 4.856 4.350 -0.027 0.000 0.297 96 T C -1.024 173.531 174.700 -0.243 0.000 1.013 96 T CA -0.585 61.437 62.100 -0.130 0.000 0.990 96 T CB 0.760 69.606 68.868 -0.036 0.000 1.023 96 T HN 0.182 nan 8.240 nan 0.000 0.447 97 F N 1.504 121.440 119.950 -0.024 0.000 2.399 97 F HA 0.613 5.125 4.527 -0.026 0.000 0.334 97 F C 1.359 177.198 175.800 0.065 0.000 1.097 97 F CA -0.308 57.690 58.000 -0.003 0.000 1.076 97 F CB 1.031 39.971 39.000 -0.100 0.000 1.162 97 F HN 0.740 nan 8.300 nan 0.000 0.495 98 G N 0.787 109.763 108.800 0.293 0.000 2.611 98 G HA2 0.340 4.284 3.960 -0.027 0.000 0.273 98 G HA3 0.340 4.284 3.960 -0.027 0.000 0.273 98 G C 1.070 176.161 174.900 0.319 0.000 1.305 98 G CA -0.199 45.037 45.100 0.227 0.000 1.010 98 G HN 0.882 nan 8.290 nan 0.000 0.509 99 G N -1.617 107.311 108.800 0.212 0.000 2.464 99 G HA2 0.454 4.398 3.960 -0.027 0.000 0.217 99 G HA3 0.454 4.398 3.960 -0.027 0.000 0.217 99 G C 0.927 175.914 174.900 0.145 0.000 1.138 99 G CA 1.009 46.226 45.100 0.195 0.000 0.793 99 G HN 2.019 nan 8.290 nan 0.000 0.539 100 G N -1.885 106.897 108.800 -0.029 0.000 2.906 100 G HA2 0.219 4.163 3.960 -0.027 0.000 0.686 100 G HA3 0.219 4.163 3.960 -0.027 0.000 0.686 100 G C -0.677 174.131 174.900 -0.153 0.000 1.170 100 G CA -0.371 44.456 45.100 -0.454 0.000 0.775 100 G HN 0.519 nan 8.290 nan 0.000 0.630 101 T N 2.063 116.565 114.554 -0.086 0.000 2.809 101 T HA 0.568 4.902 4.350 -0.027 0.000 0.284 101 T C 0.193 174.935 174.700 0.070 0.000 0.992 101 T CA -0.555 61.573 62.100 0.047 0.000 0.957 101 T CB 1.633 70.586 68.868 0.141 0.000 0.942 101 T HN 0.731 nan 8.240 nan 0.000 0.439 102 K N 3.468 123.898 120.400 0.050 0.000 2.213 102 K HA 0.539 4.843 4.320 -0.027 0.000 0.270 102 K C -1.056 175.606 176.600 0.103 0.000 1.002 102 K CA -0.845 55.476 56.287 0.056 0.000 0.868 102 K CB 0.610 33.120 32.500 0.017 0.000 1.093 102 K HN 0.298 nan 8.250 nan 0.000 0.454 103 L N 4.439 125.759 121.223 0.162 0.000 2.276 103 L HA 0.364 4.687 4.340 -0.027 0.000 0.286 103 L C -0.904 176.032 176.870 0.111 0.000 1.024 103 L CA 0.088 55.025 54.840 0.163 0.000 0.826 103 L CB 1.096 43.328 42.059 0.287 0.000 1.211 103 L HN 0.718 nan 8.230 nan 0.000 0.422 104 E N 4.918 125.160 120.200 0.069 0.000 2.248 104 E HA 0.602 4.936 4.350 -0.027 0.000 0.272 104 E C -1.267 175.358 176.600 0.042 0.000 1.008 104 E CA -0.741 55.688 56.400 0.049 0.000 0.856 104 E CB 1.876 31.596 29.700 0.034 0.000 1.120 104 E HN 0.542 nan 8.360 nan 0.000 0.397 105 L N 2.295 123.540 121.223 0.035 0.000 2.365 105 L HA 0.567 4.891 4.340 -0.027 0.000 0.273 105 L C -0.235 176.646 176.870 0.018 0.000 1.000 105 L CA -0.833 54.022 54.840 0.025 0.000 0.819 105 L CB 1.322 43.398 42.059 0.028 0.000 1.284 105 L HN 0.511 nan 8.230 nan 0.000 0.418 106 K N 0.000 120.407 120.400 0.011 0.000 2.780 106 K HA 0.000 4.304 4.320 -0.027 0.000 0.191 106 K CA 0.000 56.292 56.287 0.009 0.000 0.838 106 K CB 0.000 32.505 32.500 0.008 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543