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 3cnr_1_B DATA FIRST_RESID 8 DATA SEQUENCE QGILSLALKD KPALYSAYXP FVKGGGIFVP TPKRYXLGDE VFLLLTLPDS DATA SEQUENCE SERLPVAGKV IWTTPAXXXX XXAAGIGVQF PDGPEGEAVR NKIETLLAG 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.930 176.000 -0.117 0.000 1.003 8 Q CA 0.000 55.644 55.803 -0.265 0.000 1.022 8 Q CB 0.000 28.417 28.738 -0.536 0.000 1.108 9 G N 0.885 109.667 108.800 -0.029 0.000 2.730 9 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.686 9 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.686 9 G C -0.333 174.633 174.900 0.110 0.000 1.343 9 G CA -0.972 44.152 45.100 0.040 0.000 0.826 9 G HN 0.230 nan 8.290 nan 0.000 0.582 10 I N 0.213 120.859 120.570 0.127 0.000 2.815 10 I HA 0.225 4.394 4.170 -0.001 0.000 0.291 10 I C 0.750 176.935 176.117 0.112 0.000 1.209 10 I CA -0.010 61.378 61.300 0.146 0.000 1.431 10 I CB 0.769 38.838 38.000 0.116 0.000 1.351 10 I HN 0.626 nan 8.210 nan 0.000 0.585 11 L N 6.374 127.645 121.223 0.079 0.000 2.322 11 L HA 0.462 4.802 4.340 -0.001 0.000 0.281 11 L C -0.178 176.686 176.870 -0.011 0.000 1.014 11 L CA 0.253 55.103 54.840 0.017 0.000 0.815 11 L CB 1.579 43.565 42.059 -0.121 0.000 1.247 11 L HN 0.573 nan 8.230 nan 0.000 0.421 12 S N 5.034 120.726 115.700 -0.013 0.000 2.532 12 S HA 0.836 5.305 4.470 -0.001 0.000 0.301 12 S C -1.345 173.234 174.600 -0.035 0.000 1.083 12 S CA -0.507 57.682 58.200 -0.018 0.000 1.025 12 S CB 1.777 64.975 63.200 -0.003 0.000 1.056 12 S HN 0.595 nan 8.310 nan 0.000 0.494 13 L N 2.359 123.562 121.223 -0.032 0.000 2.470 13 L HA 0.825 5.164 4.340 -0.001 0.000 0.268 13 L C -1.064 175.800 176.870 -0.011 0.000 0.964 13 L CA -0.448 54.375 54.840 -0.029 0.000 0.839 13 L CB 1.322 43.355 42.059 -0.043 0.000 1.276 13 L HN 0.758 nan 8.230 nan 0.000 0.403 14 A N 5.898 128.717 122.820 -0.002 0.000 2.318 14 A HA 0.786 5.105 4.320 -0.001 0.000 0.317 14 A C -1.282 176.312 177.584 0.016 0.000 1.159 14 A CA -0.472 51.568 52.037 0.004 0.000 0.799 14 A CB 0.713 19.715 19.000 0.004 0.000 1.194 14 A HN 0.697 nan 8.150 nan 0.000 0.479 15 L N 3.145 124.380 121.223 0.021 0.000 2.282 15 L HA 0.364 4.704 4.340 -0.001 0.000 0.288 15 L C 1.155 178.043 176.870 0.031 0.000 1.033 15 L CA -0.726 54.136 54.840 0.035 0.000 0.807 15 L CB 1.536 43.622 42.059 0.046 0.000 1.209 15 L HN 0.749 nan 8.230 nan 0.000 0.423 16 K N 1.532 121.954 120.400 0.037 0.000 2.228 16 K HA -0.000 4.319 4.320 -0.001 0.000 0.202 16 K C -0.192 176.426 176.600 0.030 0.000 1.051 16 K CA 0.739 57.045 56.287 0.030 0.000 0.960 16 K CB -0.010 32.510 32.500 0.033 0.000 0.743 16 K HN 0.827 nan 8.250 nan 0.000 0.458 17 D N -2.495 117.929 120.400 0.039 0.000 2.713 17 D HA 0.144 4.784 4.640 -0.001 0.000 0.306 17 D C 0.213 176.545 176.300 0.053 0.000 1.299 17 D CA -0.723 53.300 54.000 0.038 0.000 0.823 17 D CB 0.508 41.329 40.800 0.035 0.000 1.353 17 D HN -0.333 nan 8.370 nan 0.000 0.447 18 K N -0.621 119.809 120.400 0.051 0.000 2.057 18 K HA 0.009 4.328 4.320 -0.001 0.000 0.206 18 K C -1.100 175.569 176.600 0.116 0.000 1.050 18 K CA 1.468 57.798 56.287 0.072 0.000 0.935 18 K CB -0.967 31.564 32.500 0.053 0.000 0.715 18 K HN 0.293 nan 8.250 nan 0.000 0.439 19 P HA -0.219 nan 4.420 nan 0.000 0.215 19 P C 1.095 178.496 177.300 0.168 0.000 1.157 19 P CA 1.821 64.991 63.100 0.118 0.000 0.874 19 P CB 0.009 31.750 31.700 0.068 0.000 0.790 20 A N -0.858 122.038 122.820 0.126 0.000 1.902 20 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 20 A C 2.148 179.820 177.584 0.147 0.000 1.181 20 A CA 1.603 53.716 52.037 0.126 0.000 0.623 20 A CB -1.667 17.388 19.000 0.092 0.000 0.818 20 A HN 0.166 nan 8.150 nan 0.000 0.443 21 L N -1.714 119.592 121.223 0.138 0.000 2.056 21 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 21 L C 2.286 179.270 176.870 0.189 0.000 1.078 21 L CA 2.306 57.227 54.840 0.134 0.000 0.749 21 L CB -0.978 41.133 42.059 0.086 0.000 0.901 21 L HN 0.520 nan 8.230 nan 0.000 0.433 22 Y N -0.697 119.670 120.300 0.112 0.000 2.165 22 Y HA -0.281 4.268 4.550 -0.001 0.000 0.286 22 Y C 2.895 178.886 175.900 0.152 0.000 1.155 22 Y CA 2.042 60.226 58.100 0.140 0.000 1.164 22 Y CB -0.369 38.152 38.460 0.101 0.000 0.978 22 Y HN 0.352 nan 8.280 nan 0.000 0.513 23 S N -0.397 115.432 115.700 0.215 0.000 2.406 23 S HA -0.112 4.357 4.470 -0.001 0.000 0.228 23 S C 2.106 176.764 174.600 0.097 0.000 1.020 23 S CA 1.017 59.302 58.200 0.141 0.000 0.965 23 S CB -0.615 62.692 63.200 0.178 0.000 0.798 23 S HN 0.592 nan 8.310 nan 0.000 0.488 24 A N -0.158 122.749 122.820 0.145 0.000 1.935 24 A HA 0.213 4.532 4.320 -0.001 0.000 0.214 24 A C 1.085 178.773 177.584 0.173 0.000 1.178 24 A CA 0.346 52.502 52.037 0.198 0.000 0.640 24 A CB -0.664 18.453 19.000 0.195 0.000 0.825 24 A HN 0.634 nan 8.150 nan 0.000 0.447 28 F N 0.743 120.555 119.950 -0.229 0.000 2.699 28 F HA 0.331 4.858 4.527 -0.001 0.000 0.298 28 F C 0.542 176.283 175.800 -0.099 0.000 1.154 28 F CA -0.451 57.474 58.000 -0.125 0.000 1.457 28 F CB -0.713 38.222 39.000 -0.107 0.000 1.106 28 F HN -0.339 nan 8.300 nan 0.000 0.585 29 V N 2.433 122.107 119.914 -0.402 0.000 2.614 29 V HA 0.010 4.130 4.120 -0.001 0.000 0.291 29 V C 0.622 176.659 176.094 -0.095 0.000 1.049 29 V CA -1.124 61.068 62.300 -0.182 0.000 1.038 29 V CB 1.084 32.700 31.823 -0.345 0.000 0.980 29 V HN 0.199 nan 8.190 nan 0.000 0.481 30 K N 3.205 123.600 120.400 -0.009 0.000 2.472 30 K HA 0.236 4.555 4.320 -0.001 0.000 0.280 30 K C 1.183 177.786 176.600 0.005 0.000 1.028 30 K CA 1.044 57.337 56.287 0.011 0.000 1.045 30 K CB -0.056 32.462 32.500 0.029 0.000 0.902 30 K HN 1.093 nan 8.250 nan 0.000 0.478 31 G N 2.467 111.290 108.800 0.038 0.000 2.199 31 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.254 31 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.254 31 G C 0.445 175.435 174.900 0.150 0.000 0.982 31 G CA 0.101 45.257 45.100 0.092 0.000 0.632 31 G HN 1.444 nan 8.290 nan 0.000 0.529 32 G N -1.539 107.274 108.800 0.022 0.000 2.733 32 G HA2 0.551 4.511 3.960 -0.001 0.000 0.686 32 G HA3 0.551 4.511 3.960 -0.001 0.000 0.686 32 G C 0.572 175.140 174.900 -0.554 0.000 1.373 32 G CA 0.696 45.773 45.100 -0.039 0.000 0.838 32 G HN 2.440 nan 8.290 nan 0.000 0.588 33 G N -0.996 107.320 108.800 -0.807 0.000 2.608 33 G HA2 0.860 4.819 3.960 -0.001 0.000 0.291 33 G HA3 0.860 4.819 3.960 -0.001 0.000 0.291 33 G C -1.302 173.197 174.900 -0.668 0.000 1.425 33 G CA 0.045 44.531 45.100 -1.024 0.000 0.787 33 G HN 1.798 nan 8.290 nan 0.000 0.484 34 I N -0.688 119.614 120.570 -0.446 0.000 2.841 34 I HA 0.601 4.771 4.170 -0.001 0.000 0.298 34 I C -1.735 174.337 176.117 -0.074 0.000 1.304 34 I CA -1.093 60.148 61.300 -0.098 0.000 1.019 34 I CB 2.240 40.307 38.000 0.113 0.000 1.282 34 I HN 0.523 nan 8.210 nan 0.000 0.432 35 F N 7.740 127.646 119.950 -0.073 0.000 2.410 35 F HA 0.628 5.154 4.527 -0.001 0.000 0.348 35 F C -1.040 174.706 175.800 -0.089 0.000 1.106 35 F CA -0.248 57.692 58.000 -0.100 0.000 1.163 35 F CB 1.145 40.205 39.000 0.099 0.000 1.129 35 F HN 0.058 nan 8.300 nan 0.000 0.516 36 V N 8.009 127.265 119.914 -1.097 0.000 2.407 36 V HA 0.341 4.460 4.120 -0.001 0.000 0.291 36 V C -2.264 173.225 176.094 -1.008 0.000 1.018 36 V CA -2.029 59.803 62.300 -0.780 0.000 0.842 36 V CB 1.395 32.928 31.823 -0.484 0.000 0.996 36 V HN 0.640 nan 8.190 nan 0.000 0.426 37 P HA 0.284 nan 4.420 nan 0.000 0.267 37 P C -0.227 176.962 177.300 -0.186 0.000 1.205 37 P CA 0.510 63.429 63.100 -0.302 0.000 0.765 37 P CB 0.627 32.300 31.700 -0.046 0.000 0.828 38 T N 2.773 117.270 114.554 -0.096 0.000 3.128 38 T HA 0.370 4.720 4.350 -0.001 0.000 0.363 38 T C -2.616 172.112 174.700 0.047 0.000 1.610 38 T CA -1.138 60.957 62.100 -0.008 0.000 1.126 38 T CB 1.341 70.222 68.868 0.021 0.000 1.416 38 T HN 0.125 nan 8.240 nan 0.000 0.480 39 P HA 0.258 nan 4.420 nan 0.000 0.261 39 P C 0.005 177.329 177.300 0.041 0.000 1.268 39 P CA -0.103 63.028 63.100 0.052 0.000 0.833 39 P CB 0.217 31.938 31.700 0.036 0.000 1.231 40 K N 1.044 121.477 120.400 0.056 0.000 2.295 40 K HA 0.177 4.496 4.320 -0.001 0.000 0.270 40 K C 0.538 177.088 176.600 -0.084 0.000 1.011 40 K CA -0.276 55.979 56.287 -0.052 0.000 0.953 40 K CB 0.662 33.095 32.500 -0.111 0.000 0.956 40 K HN -0.007 nan 8.250 nan 0.000 0.477 41 R N 3.297 123.677 120.500 -0.200 0.000 2.893 41 R HA 0.090 4.429 4.340 -0.001 0.000 0.243 41 R C -0.520 175.624 176.300 -0.260 0.000 1.481 41 R CA -0.070 55.944 56.100 -0.144 0.000 1.250 41 R CB -0.255 29.979 30.300 -0.109 0.000 1.213 41 R HN 0.463 nan 8.270 nan 0.000 0.609 45 G N 0.478 109.291 108.800 0.022 0.000 2.253 45 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.251 45 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.251 45 G C 0.047 174.953 174.900 0.010 0.000 0.998 45 G CA 0.173 45.284 45.100 0.017 0.000 0.621 45 G HN 0.601 nan 8.290 nan 0.000 0.524 46 D N 1.608 122.014 120.400 0.010 0.000 2.423 46 D HA 0.350 4.990 4.640 -0.001 0.000 0.238 46 D C 0.820 177.111 176.300 -0.015 0.000 1.142 46 D CA 0.249 54.250 54.000 0.002 0.000 0.884 46 D CB 0.583 41.399 40.800 0.027 0.000 1.199 46 D HN 0.511 nan 8.370 nan 0.000 0.438 47 E N 0.053 120.234 120.200 -0.032 0.000 2.383 47 E HA 0.295 4.644 4.350 -0.001 0.000 0.264 47 E C -0.738 175.778 176.600 -0.140 0.000 1.050 47 E CA -0.256 56.121 56.400 -0.037 0.000 0.896 47 E CB 1.642 31.339 29.700 -0.005 0.000 0.982 47 E HN 0.074 nan 8.360 nan 0.000 0.424 48 V N 4.631 124.489 119.914 -0.094 0.000 2.733 48 V HA 0.295 4.414 4.120 -0.001 0.000 0.306 48 V C -1.621 174.522 176.094 0.083 0.000 1.084 48 V CA -0.720 61.485 62.300 -0.158 0.000 0.905 48 V CB 1.107 32.777 31.823 -0.255 0.000 1.010 48 V HN 0.443 nan 8.190 nan 0.000 0.424 49 F N 7.303 127.250 119.950 -0.004 0.000 2.368 49 F HA 0.540 5.066 4.527 -0.001 0.000 0.362 49 F C -0.000 175.779 175.800 -0.034 0.000 1.137 49 F CA -0.987 57.006 58.000 -0.011 0.000 1.161 49 F CB 0.965 39.970 39.000 0.009 0.000 1.265 49 F HN 0.368 nan 8.300 nan 0.000 0.530 50 L N 4.876 126.181 121.223 0.136 0.000 2.309 50 L HA 0.588 4.927 4.340 -0.001 0.000 0.282 50 L C -1.146 175.735 176.870 0.018 0.000 1.036 50 L CA -0.341 54.521 54.840 0.035 0.000 0.806 50 L CB 1.185 43.251 42.059 0.012 0.000 1.220 50 L HN 0.443 nan 8.230 nan 0.000 0.429 51 L N 6.561 127.786 121.223 0.002 0.000 2.318 51 L HA 0.448 4.788 4.340 -0.001 0.000 0.277 51 L C -0.865 175.992 176.870 -0.022 0.000 1.008 51 L CA -0.294 54.538 54.840 -0.014 0.000 0.846 51 L CB 1.352 43.408 42.059 -0.005 0.000 1.220 51 L HN 0.549 nan 8.230 nan 0.000 0.423 52 L N 3.168 124.370 121.223 -0.035 0.000 2.287 52 L HA 0.465 4.804 4.340 -0.001 0.000 0.287 52 L C -0.186 176.663 176.870 -0.036 0.000 1.022 52 L CA -0.233 54.588 54.840 -0.032 0.000 0.814 52 L CB 1.982 44.016 42.059 -0.041 0.000 1.217 52 L HN 0.511 nan 8.230 nan 0.000 0.420 53 T N 5.047 119.587 114.554 -0.023 0.000 2.749 53 T HA 0.492 4.842 4.350 -0.001 0.000 0.287 53 T C 0.055 174.746 174.700 -0.016 0.000 0.970 53 T CA -0.391 61.696 62.100 -0.021 0.000 0.980 53 T CB 0.918 69.778 68.868 -0.013 0.000 0.924 53 T HN 0.293 nan 8.240 nan 0.000 0.456 54 L N 5.302 126.510 121.223 -0.024 0.000 2.375 54 L HA 0.363 4.703 4.340 -0.001 0.000 0.268 54 L C -1.019 175.845 176.870 -0.011 0.000 1.058 54 L CA -2.541 52.287 54.840 -0.020 0.000 0.803 54 L CB 1.425 43.460 42.059 -0.039 0.000 1.212 54 L HN 0.358 nan 8.230 nan 0.000 0.451 55 P HA -0.163 nan 4.420 nan 0.000 0.222 55 P C 0.523 177.822 177.300 -0.002 0.000 1.147 55 P CA 1.116 64.218 63.100 0.004 0.000 0.790 55 P CB 0.038 31.747 31.700 0.014 0.000 0.780 56 D N -1.476 118.919 120.400 -0.008 0.000 2.349 56 D HA 0.036 4.675 4.640 -0.001 0.000 0.215 56 D C 0.274 176.566 176.300 -0.013 0.000 1.016 56 D CA 0.167 54.161 54.000 -0.010 0.000 0.870 56 D CB 0.069 40.861 40.800 -0.014 0.000 0.917 56 D HN 0.024 nan 8.370 nan 0.000 0.524 57 S N -0.914 114.777 115.700 -0.015 0.000 2.537 57 S HA 0.314 4.783 4.470 -0.001 0.000 0.270 57 S C 0.516 175.106 174.600 -0.017 0.000 1.142 57 S CA -0.105 58.084 58.200 -0.018 0.000 0.870 57 S CB 1.601 64.787 63.200 -0.024 0.000 1.112 57 S HN 0.084 nan 8.310 nan 0.000 0.466 58 S N 1.677 117.368 115.700 -0.015 0.000 2.481 58 S HA 0.065 4.535 4.470 -0.001 0.000 0.231 58 S C 0.562 175.151 174.600 -0.019 0.000 0.996 58 S CA 0.311 58.503 58.200 -0.014 0.000 0.942 58 S CB -0.255 62.938 63.200 -0.012 0.000 0.768 58 S HN 0.719 nan 8.310 nan 0.000 0.520 59 E N 1.963 122.149 120.200 -0.024 0.000 2.376 59 E HA 0.109 4.458 4.350 -0.001 0.000 0.266 59 E C -0.544 176.036 176.600 -0.034 0.000 1.009 59 E CA -0.056 56.326 56.400 -0.029 0.000 0.902 59 E CB 0.539 30.219 29.700 -0.034 0.000 0.972 59 E HN 0.451 nan 8.360 nan 0.000 0.439 60 R N 3.487 123.967 120.500 -0.035 0.000 2.254 60 R HA 0.277 4.617 4.340 -0.001 0.000 0.318 60 R C -0.642 175.627 176.300 -0.052 0.000 1.031 60 R CA -0.858 55.219 56.100 -0.038 0.000 0.905 60 R CB 0.609 30.891 30.300 -0.030 0.000 1.050 60 R HN 0.207 nan 8.270 nan 0.000 0.456 61 L N 5.864 127.048 121.223 -0.066 0.000 2.260 61 L HA 0.331 4.671 4.340 -0.001 0.000 0.289 61 L C -2.011 174.806 176.870 -0.089 0.000 1.057 61 L CA -2.146 52.640 54.840 -0.090 0.000 0.811 61 L CB 0.794 42.780 42.059 -0.123 0.000 1.184 61 L HN 0.428 nan 8.230 nan 0.000 0.429 62 P HA 0.332 nan 4.420 nan 0.000 0.285 62 P C -1.027 176.217 177.300 -0.094 0.000 1.259 62 P CA -0.406 62.647 63.100 -0.078 0.000 0.794 62 P CB 1.883 33.532 31.700 -0.084 0.000 0.940 63 V N 0.369 120.244 119.914 -0.065 0.000 2.686 63 V HA 0.805 4.925 4.120 -0.001 0.000 0.306 63 V C -0.612 175.501 176.094 0.033 0.000 1.065 63 V CA -1.208 61.059 62.300 -0.055 0.000 0.894 63 V CB 1.684 33.442 31.823 -0.109 0.000 1.004 63 V HN 0.595 nan 8.190 nan 0.000 0.424 64 A N 4.471 127.316 122.820 0.043 0.000 2.506 64 A HA 0.826 5.145 4.320 -0.001 0.000 0.320 64 A C 0.702 178.378 177.584 0.154 0.000 1.424 64 A CA 0.334 52.461 52.037 0.150 0.000 1.044 64 A CB -0.418 18.646 19.000 0.107 0.000 1.140 64 A HN 1.810 nan 8.150 nan 0.000 0.538 65 G N 0.994 109.888 108.800 0.156 0.000 2.537 65 G HA2 0.530 4.489 3.960 -0.001 0.000 0.297 65 G HA3 0.530 4.489 3.960 -0.001 0.000 0.297 65 G C -0.306 174.626 174.900 0.052 0.000 1.310 65 G CA -0.633 44.537 45.100 0.116 0.000 1.027 65 G HN 0.722 nan 8.290 nan 0.000 0.505 66 K N -0.532 119.869 120.400 0.001 0.000 2.378 66 K HA 0.471 4.791 4.320 -0.001 0.000 0.252 66 K C -0.955 175.591 176.600 -0.089 0.000 0.931 66 K CA -0.658 55.614 56.287 -0.026 0.000 0.794 66 K CB 2.263 34.764 32.500 0.001 0.000 1.181 66 K HN 0.218 nan 8.250 nan 0.000 0.425 67 V N 6.716 126.573 119.914 -0.095 0.000 2.446 67 V HA 0.051 4.171 4.120 -0.001 0.000 0.276 67 V C 1.099 177.141 176.094 -0.087 0.000 1.030 67 V CA 0.188 62.404 62.300 -0.139 0.000 1.033 67 V CB 0.191 31.962 31.823 -0.087 0.000 0.993 67 V HN 0.758 nan 8.190 nan 0.000 0.477 68 I N 2.096 122.584 120.570 -0.137 0.000 4.181 68 I HA 0.380 4.549 4.170 -0.001 0.000 0.331 68 I C 0.401 176.632 176.117 0.190 0.000 1.312 68 I CA -0.057 61.253 61.300 0.017 0.000 1.146 68 I CB 0.372 38.410 38.000 0.062 0.000 1.074 68 I HN 0.647 nan 8.210 nan 0.000 0.402 69 W N 1.328 122.648 121.300 0.032 0.000 2.926 69 W HA 0.608 5.268 4.660 -0.001 0.000 0.361 69 W C -1.541 175.025 176.519 0.078 0.000 1.195 69 W CA -0.466 56.911 57.345 0.053 0.000 1.177 69 W CB 0.366 29.861 29.460 0.059 0.000 1.453 69 W HN -0.105 nan 8.180 nan 0.000 0.571 70 T N 0.023 114.890 114.554 0.522 0.000 2.912 70 T HA 0.713 5.062 4.350 -0.001 0.000 0.299 70 T C -0.642 174.384 174.700 0.545 0.000 1.052 70 T CA -0.456 61.878 62.100 0.390 0.000 0.996 70 T CB 2.013 71.007 68.868 0.210 0.000 1.070 70 T HN 0.754 nan 8.240 nan 0.000 0.465 71 T N 0.577 115.449 114.554 0.531 0.000 2.893 71 T HA 0.768 5.117 4.350 -0.001 0.000 0.293 71 T C -2.993 171.869 174.700 0.270 0.000 1.027 71 T CA -1.785 60.544 62.100 0.382 0.000 0.988 71 T CB 1.793 70.903 68.868 0.403 0.000 1.043 71 T HN 0.581 nan 8.240 nan 0.000 0.461 72 P HA 0.490 nan 4.420 nan 0.000 0.277 72 P C 0.017 177.389 177.300 0.121 0.000 1.271 72 P CA -0.492 62.685 63.100 0.129 0.000 0.795 72 P CB 0.444 32.195 31.700 0.085 0.000 1.101 81 A N -0.245 122.691 122.820 0.194 0.000 2.531 81 A HA 0.620 4.940 4.320 -0.001 0.000 0.236 81 A C 0.932 178.657 177.584 0.235 0.000 1.062 81 A CA 1.272 53.433 52.037 0.207 0.000 0.760 81 A CB -0.235 18.842 19.000 0.127 0.000 0.995 81 A HN 2.708 nan 8.150 nan 0.000 0.501 82 G N -0.049 108.916 108.800 0.275 0.000 2.428 82 G HA2 0.571 4.531 3.960 -0.001 0.000 0.305 82 G HA3 0.571 4.531 3.960 -0.001 0.000 0.305 82 G C -0.933 173.950 174.900 -0.028 0.000 1.260 82 G CA -0.092 44.999 45.100 -0.015 0.000 0.853 82 G HN 1.679 nan 8.290 nan 0.000 0.480 83 I N -2.453 117.842 120.570 -0.458 0.000 2.894 83 I HA 0.835 5.004 4.170 -0.001 0.000 0.302 83 I C 0.130 175.664 176.117 -0.972 0.000 1.188 83 I CA -1.309 59.671 61.300 -0.534 0.000 1.014 83 I CB 2.344 40.092 38.000 -0.419 0.000 1.242 83 I HN 0.849 nan 8.210 nan 0.000 0.430 84 G N 3.346 111.195 108.800 -1.585 0.000 2.338 84 G HA2 0.565 4.524 3.960 -0.001 0.000 0.298 84 G HA3 0.565 4.524 3.960 -0.001 0.000 0.298 84 G C -0.778 173.660 174.900 -0.771 0.000 1.140 84 G CA -0.491 43.679 45.100 -1.550 0.000 0.860 84 G HN 0.473 nan 8.290 nan 0.000 0.470 85 V N 2.812 122.421 119.914 -0.508 0.000 2.384 85 V HA 0.320 4.439 4.120 -0.001 0.000 0.287 85 V C 0.161 176.039 176.094 -0.359 0.000 1.020 85 V CA -0.736 61.355 62.300 -0.348 0.000 0.850 85 V CB 1.395 33.064 31.823 -0.257 0.000 0.987 85 V HN 0.857 nan 8.190 nan 0.000 0.436 86 Q N 3.629 123.280 119.800 -0.249 0.000 2.256 86 Q HA 0.461 4.800 4.340 -0.001 0.000 0.254 86 Q C -1.147 174.800 176.000 -0.090 0.000 0.916 86 Q CA -0.575 55.082 55.803 -0.243 0.000 0.932 86 Q CB 0.854 29.528 28.738 -0.106 0.000 1.207 86 Q HN 0.563 nan 8.270 nan 0.000 0.426 87 F N 4.786 124.726 119.950 -0.016 0.000 2.410 87 F HA 0.313 4.840 4.527 -0.000 0.000 0.334 87 F C -1.671 174.131 175.800 0.003 0.000 1.134 87 F CA -2.539 55.459 58.000 -0.003 0.000 1.227 87 F CB -0.261 38.747 39.000 0.013 0.000 1.194 87 F HN 0.507 nan 8.300 nan 0.000 0.571 88 P HA -0.021 nan 4.420 nan 0.000 0.269 88 P C 0.429 177.791 177.300 0.104 0.000 1.215 88 P CA -0.024 63.145 63.100 0.116 0.000 0.780 88 P CB 0.889 32.637 31.700 0.080 0.000 0.898 89 D N 1.376 121.820 120.400 0.074 0.000 2.178 89 D HA -0.073 4.566 4.640 -0.001 0.000 0.201 89 D C 1.307 177.637 176.300 0.050 0.000 0.980 89 D CA 1.126 55.163 54.000 0.061 0.000 0.842 89 D CB -0.214 40.614 40.800 0.046 0.000 0.948 89 D HN 0.503 nan 8.370 nan 0.000 0.472 90 G N -0.116 108.707 108.800 0.039 0.000 2.531 90 G HA2 0.225 4.184 3.960 -0.001 0.000 0.253 90 G HA3 0.225 4.184 3.960 -0.001 0.000 0.253 90 G C -1.687 173.223 174.900 0.016 0.000 1.439 90 G CA -0.354 44.761 45.100 0.025 0.000 1.056 90 G HN -0.008 nan 8.290 nan 0.000 0.555 91 P HA -0.040 nan 4.420 nan 0.000 0.220 91 P C 1.608 178.895 177.300 -0.023 0.000 1.148 91 P CA 1.537 64.632 63.100 -0.007 0.000 0.803 91 P CB 0.030 31.724 31.700 -0.010 0.000 0.782 92 E N -0.400 119.785 120.200 -0.024 0.000 2.110 92 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 92 E C 2.199 178.759 176.600 -0.066 0.000 0.988 92 E CA 1.569 57.942 56.400 -0.045 0.000 0.804 92 E CB -1.535 28.143 29.700 -0.037 0.000 0.745 92 E HN 0.174 nan 8.360 nan 0.000 0.458 93 G N 0.897 109.679 108.800 -0.029 0.000 2.403 93 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.216 93 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.216 93 G C 1.452 176.319 174.900 -0.055 0.000 1.154 93 G CA 0.586 45.669 45.100 -0.029 0.000 0.784 93 G HN 0.295 nan 8.290 nan 0.000 0.538 94 E N 0.386 120.577 120.200 -0.015 0.000 2.085 94 E HA -0.051 4.298 4.350 -0.001 0.000 0.194 94 E C 2.799 179.370 176.600 -0.048 0.000 0.994 94 E CA 1.121 57.519 56.400 -0.004 0.000 0.801 94 E CB -0.216 29.486 29.700 0.003 0.000 0.743 94 E HN 0.346 nan 8.360 nan 0.000 0.453 95 A N 0.274 123.048 122.820 -0.077 0.000 1.873 95 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 95 A C 2.444 179.936 177.584 -0.153 0.000 1.193 95 A CA 1.794 53.772 52.037 -0.099 0.000 0.629 95 A CB -1.114 17.828 19.000 -0.097 0.000 0.826 95 A HN 0.294 nan 8.150 nan 0.000 0.447 96 V N 1.433 121.198 119.914 -0.249 0.000 2.343 96 V HA -0.288 3.831 4.120 -0.001 0.000 0.247 96 V C 2.734 178.635 176.094 -0.321 0.000 1.051 96 V CA 2.641 64.714 62.300 -0.379 0.000 1.036 96 V CB -0.735 30.661 31.823 -0.711 0.000 0.654 96 V HN 0.815 nan 8.190 nan 0.000 0.451 97 R N 0.046 120.419 120.500 -0.211 0.000 2.092 97 R HA -0.103 4.237 4.340 -0.001 0.000 0.231 97 R C 1.982 178.246 176.300 -0.060 0.000 1.119 97 R CA 1.795 57.890 56.100 -0.009 0.000 0.970 97 R CB -0.985 29.467 30.300 0.253 0.000 0.864 97 R HN 0.457 nan 8.270 nan 0.000 0.440 98 N N 1.411 120.080 118.700 -0.053 0.000 2.104 98 N HA -0.131 4.608 4.740 -0.001 0.000 0.190 98 N C 1.453 176.918 175.510 -0.075 0.000 1.024 98 N CA 1.517 54.539 53.050 -0.046 0.000 0.853 98 N CB -0.159 38.308 38.487 -0.034 0.000 1.008 98 N HN 0.373 nan 8.380 nan 0.000 0.424 99 K N 0.602 120.940 120.400 -0.103 0.000 2.026 99 K HA -0.013 4.306 4.320 -0.001 0.000 0.208 99 K C 2.122 178.646 176.600 -0.128 0.000 1.048 99 K CA 0.858 57.082 56.287 -0.105 0.000 0.929 99 K CB -0.193 32.239 32.500 -0.114 0.000 0.713 99 K HN 0.145 nan 8.250 nan 0.000 0.439 100 I N 1.407 121.859 120.570 -0.197 0.000 2.163 100 I HA -0.285 3.884 4.170 -0.001 0.000 0.243 100 I C 2.239 178.210 176.117 -0.244 0.000 1.085 100 I CA 1.427 62.555 61.300 -0.286 0.000 1.347 100 I CB -0.231 37.436 38.000 -0.555 0.000 1.044 100 I HN 0.224 nan 8.210 nan 0.000 0.408 101 E N 0.054 120.135 120.200 -0.199 0.000 2.153 101 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 101 E C 2.160 178.744 176.600 -0.026 0.000 0.988 101 E CA 1.637 57.994 56.400 -0.072 0.000 0.811 101 E CB -0.177 29.524 29.700 0.002 0.000 0.746 101 E HN 0.481 nan 8.360 nan 0.000 0.466 102 T N 1.686 116.217 114.554 -0.039 0.000 2.746 102 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 102 T C 1.968 176.658 174.700 -0.016 0.000 1.039 102 T CA 0.742 62.830 62.100 -0.021 0.000 1.142 102 T CB -0.114 68.737 68.868 -0.028 0.000 0.866 102 T HN 0.096 nan 8.240 nan 0.000 0.444 103 L N 0.320 121.525 121.223 -0.031 0.000 2.093 103 L HA 0.022 4.362 4.340 -0.001 0.000 0.208 103 L C 2.264 179.141 176.870 0.012 0.000 1.085 103 L CA 1.040 55.871 54.840 -0.015 0.000 0.755 103 L CB -0.404 41.639 42.059 -0.027 0.000 0.904 103 L HN 0.277 nan 8.230 nan 0.000 0.435 104 L N -0.859 120.378 121.223 0.022 0.000 2.313 104 L HA -0.035 4.304 4.340 -0.001 0.000 0.214 104 L C 2.742 179.657 176.870 0.075 0.000 1.119 104 L CA 0.480 55.369 54.840 0.083 0.000 0.809 104 L CB -0.595 41.555 42.059 0.151 0.000 0.933 104 L HN 0.173 nan 8.230 nan 0.000 0.449 105 A N 0.414 123.263 122.820 0.049 0.000 1.972 105 A HA 0.031 4.351 4.320 -0.001 0.000 0.219 105 A C 1.501 179.102 177.584 0.029 0.000 1.169 105 A CA 1.380 53.442 52.037 0.042 0.000 0.635 105 A CB -0.811 18.207 19.000 0.031 0.000 0.810 105 A HN 0.381 nan 8.150 nan 0.000 0.446 106 G N 0.000 108.813 108.800 0.022 0.000 5.446 106 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 106 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 106 G CA 0.000 45.108 45.100 0.014 0.000 0.502 106 G HN 0.000 nan 8.290 nan 0.000 0.925