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 3g8s_1_D DATA FIRST_RESID 7 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKMRGQAF DATA SEQUENCE VIFKEVSSAT NALRSMQGFP FYDKPMRIQY AKTDSDIIAK 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.075 176.300 -0.375 0.000 0.893 7 R CA 0.000 56.013 56.100 -0.145 0.000 0.921 7 R CB 0.000 nan 30.300 nan 0.000 0.687 8 P HA 0.585 nan 4.420 nan 0.000 0.282 8 P C -1.264 175.667 177.300 -0.616 0.000 1.259 8 P CA -0.517 61.908 63.100 -1.125 0.000 0.826 8 P CB 1.276 32.538 31.700 -0.729 0.000 1.064 9 N N -0.614 117.786 118.700 -0.500 0.000 2.484 9 N HA 0.139 4.879 4.740 0.000 0.000 0.269 9 N C 0.498 176.037 175.510 0.048 0.000 1.237 9 N CA -0.374 52.632 53.050 -0.074 0.000 0.838 9 N CB 0.899 39.455 38.487 0.115 0.000 1.593 9 N HN 0.307 nan 8.380 nan 0.000 0.485 10 H N -0.006 119.129 119.070 0.108 0.000 2.387 10 H HA 0.032 4.588 4.556 0.000 0.000 0.299 10 H C 0.202 175.670 175.328 0.233 0.000 1.090 10 H CA 1.526 57.665 56.048 0.152 0.000 1.332 10 H CB 0.242 30.071 29.762 0.111 0.000 1.386 10 H HN 0.333 nan 8.280 nan 0.000 0.516 11 T N 1.997 116.747 114.554 0.327 0.000 2.875 11 T HA 0.458 4.808 4.350 0.000 0.000 0.284 11 T C 0.270 175.133 174.700 0.272 0.000 0.995 11 T CA -0.668 61.594 62.100 0.271 0.000 1.060 11 T CB 1.164 70.177 68.868 0.242 0.000 0.967 11 T HN 0.211 nan 8.240 nan 0.000 0.476 12 I N 0.162 120.837 120.570 0.175 0.000 2.530 12 I HA 0.618 4.788 4.170 0.000 0.000 0.297 12 I C -0.998 175.095 176.117 -0.040 0.000 1.011 12 I CA -1.451 59.890 61.300 0.068 0.000 1.107 12 I CB 1.377 39.352 38.000 -0.041 0.000 1.285 12 I HN 0.549 nan 8.210 nan 0.000 0.436 13 Y N 6.520 126.699 120.300 -0.201 0.000 2.341 13 Y HA 0.685 5.235 4.550 0.000 0.000 0.340 13 Y C -0.886 174.806 175.900 -0.347 0.000 0.997 13 Y CA -0.541 57.302 58.100 -0.429 0.000 1.149 13 Y CB 0.923 39.207 38.460 -0.293 0.000 1.171 13 Y HN 0.511 nan 8.280 nan 0.000 0.494 14 I N 8.282 128.349 120.570 -0.839 0.000 2.378 14 I HA 0.339 4.510 4.170 0.000 0.000 0.291 14 I C -0.656 175.030 176.117 -0.718 0.000 0.992 14 I CA -0.668 60.287 61.300 -0.574 0.000 1.154 14 I CB 1.220 38.995 38.000 -0.376 0.000 1.315 14 I HN 0.724 nan 8.210 nan 0.000 0.448 15 N N 4.441 122.889 118.700 -0.420 0.000 3.167 15 N HA 0.327 5.067 4.740 0.000 0.000 0.323 15 N C 0.036 175.509 175.510 -0.061 0.000 1.478 15 N CA -0.726 52.172 53.050 -0.253 0.000 0.753 15 N CB 0.788 39.177 38.487 -0.164 0.000 1.721 15 N HN 0.541 nan 8.380 nan 0.000 0.618 16 N N -1.489 117.206 118.700 -0.008 0.000 2.800 16 N HA -0.144 4.596 4.740 0.000 0.000 0.250 16 N C -1.139 174.413 175.510 0.069 0.000 1.078 16 N CA 0.525 53.596 53.050 0.036 0.000 0.804 16 N CB -1.585 36.929 38.487 0.046 0.000 1.135 16 N HN 0.579 nan 8.380 nan 0.000 0.565 17 L N 0.154 121.417 121.223 0.067 0.000 2.464 17 L HA 0.194 4.534 4.340 0.000 0.000 0.264 17 L C 1.191 178.119 176.870 0.097 0.000 1.199 17 L CA -0.470 54.456 54.840 0.143 0.000 0.818 17 L CB 0.211 42.355 42.059 0.142 0.000 1.102 17 L HN 0.178 nan 8.230 nan 0.000 0.473 18 N N 1.054 119.819 118.700 0.108 0.000 2.452 18 N HA -0.011 4.729 4.740 0.000 0.000 0.266 18 N C 0.538 176.019 175.510 -0.048 0.000 1.175 18 N CA 0.268 53.326 53.050 0.012 0.000 0.945 18 N CB 0.885 39.360 38.487 -0.020 0.000 1.063 18 N HN 0.512 nan 8.380 nan 0.000 0.472 19 E N 1.406 121.585 120.200 -0.036 0.000 2.358 19 E HA -0.086 4.264 4.350 0.000 0.000 0.195 19 E C 1.018 177.576 176.600 -0.069 0.000 1.010 19 E CA 0.585 56.961 56.400 -0.039 0.000 0.856 19 E CB 0.328 30.017 29.700 -0.017 0.000 0.795 19 E HN 0.402 nan 8.360 nan 0.000 0.504 20 K N 0.121 120.463 120.400 -0.095 0.000 2.365 20 K HA 0.003 4.323 4.320 0.000 0.000 0.199 20 K C 0.541 177.046 176.600 -0.158 0.000 1.045 20 K CA 0.423 56.647 56.287 -0.107 0.000 0.962 20 K CB -0.292 32.150 32.500 -0.096 0.000 0.759 20 K HN 0.075 nan 8.250 nan 0.000 0.469 21 I N 2.534 122.958 120.570 -0.243 0.000 2.371 21 I HA 0.108 4.279 4.170 0.000 0.000 0.290 21 I C 0.528 176.544 176.117 -0.167 0.000 1.028 21 I CA -0.572 60.537 61.300 -0.318 0.000 1.345 21 I CB 0.951 38.524 38.000 -0.712 0.000 1.407 21 I HN 0.155 nan 8.210 nan 0.000 0.501 22 K N 6.074 126.407 120.400 -0.113 0.000 2.336 22 K HA 0.095 4.415 4.320 0.000 0.000 0.262 22 K C 1.012 177.598 176.600 -0.024 0.000 0.992 22 K CA -0.715 55.540 56.287 -0.053 0.000 0.927 22 K CB 0.830 33.309 32.500 -0.035 0.000 0.956 22 K HN 0.412 nan 8.250 nan 0.000 0.495 23 K N 1.324 121.721 120.400 -0.004 0.000 2.052 23 K HA -0.288 4.032 4.320 0.000 0.000 0.215 23 K C 1.232 177.854 176.600 0.035 0.000 1.053 23 K CA 2.289 58.587 56.287 0.018 0.000 0.934 23 K CB -0.239 32.272 32.500 0.017 0.000 0.717 23 K HN 0.753 nan 8.250 nan 0.000 0.450 24 D N 0.140 120.559 120.400 0.031 0.000 2.213 24 D HA -0.100 4.540 4.640 0.000 0.000 0.205 24 D C 1.845 178.183 176.300 0.063 0.000 0.961 24 D CA 0.537 54.562 54.000 0.042 0.000 0.853 24 D CB 0.204 41.020 40.800 0.028 0.000 0.967 24 D HN 0.378 nan 8.370 nan 0.000 0.496 25 E N 0.104 120.338 120.200 0.057 0.000 2.051 25 E HA -0.190 4.160 4.350 0.000 0.000 0.192 25 E C 2.235 178.934 176.600 0.165 0.000 0.991 25 E CA 0.595 57.048 56.400 0.089 0.000 0.799 25 E CB -0.042 29.687 29.700 0.048 0.000 0.748 25 E HN 0.116 nan 8.360 nan 0.000 0.449 26 L N 1.577 122.884 121.223 0.141 0.000 2.083 26 L HA -0.157 4.183 4.340 0.000 0.000 0.209 26 L C 2.346 179.377 176.870 0.268 0.000 1.083 26 L CA 1.811 56.802 54.840 0.252 0.000 0.752 26 L CB -0.383 41.764 42.059 0.147 0.000 0.899 26 L HN 0.017 nan 8.230 nan 0.000 0.433 27 K N -0.542 119.959 120.400 0.168 0.000 2.026 27 K HA -0.196 4.124 4.320 0.000 0.000 0.208 27 K C 2.098 178.807 176.600 0.181 0.000 1.048 27 K CA 1.601 57.974 56.287 0.144 0.000 0.929 27 K CB -0.038 32.518 32.500 0.093 0.000 0.713 27 K HN 0.272 nan 8.250 nan 0.000 0.439 28 K N -0.055 120.443 120.400 0.163 0.000 2.217 28 K HA -0.005 4.315 4.320 0.000 0.000 0.202 28 K C 2.128 178.862 176.600 0.222 0.000 1.051 28 K CA 1.005 57.382 56.287 0.151 0.000 0.952 28 K CB 0.152 32.703 32.500 0.085 0.000 0.736 28 K HN 0.052 nan 8.250 nan 0.000 0.453 29 S N 1.477 117.352 115.700 0.292 0.000 2.357 29 S HA -0.041 4.429 4.470 0.000 0.000 0.221 29 S C 1.892 176.728 174.600 0.394 0.000 1.031 29 S CA 0.934 59.359 58.200 0.374 0.000 0.982 29 S CB -0.140 63.373 63.200 0.522 0.000 0.853 29 S HN 0.170 nan 8.310 nan 0.000 0.458 30 L N 0.841 122.290 121.223 0.377 0.000 2.083 30 L HA -0.139 4.201 4.340 0.000 0.000 0.209 30 L C 2.554 179.611 176.870 0.312 0.000 1.083 30 L CA 1.278 56.266 54.840 0.247 0.000 0.752 30 L CB -0.626 41.521 42.059 0.147 0.000 0.899 30 L HN 0.406 nan 8.230 nan 0.000 0.433 31 H N 0.294 119.466 119.070 0.170 0.000 2.489 31 H HA -0.081 4.475 4.556 0.000 0.000 0.293 31 H C 2.036 177.438 175.328 0.123 0.000 1.066 31 H CA 1.291 57.417 56.048 0.131 0.000 1.305 31 H CB 0.388 30.196 29.762 0.077 0.000 1.386 31 H HN 0.340 nan 8.280 nan 0.000 0.551 32 A N 0.059 123.039 122.820 0.267 0.000 2.014 32 A HA 0.003 4.323 4.320 0.000 0.000 0.218 32 A C 2.463 180.086 177.584 0.064 0.000 1.163 32 A CA 0.940 53.077 52.037 0.167 0.000 0.652 32 A CB -0.196 18.889 19.000 0.141 0.000 0.808 32 A HN 0.398 nan 8.150 nan 0.000 0.449 33 I N -3.259 117.319 120.570 0.013 0.000 3.039 33 I HA 0.093 4.263 4.170 0.000 0.000 0.270 33 I C 1.416 177.427 176.117 -0.175 0.000 1.150 33 I CA 0.406 61.595 61.300 -0.185 0.000 1.448 33 I CB -0.112 37.647 38.000 -0.402 0.000 1.197 33 I HN 0.160 nan 8.210 nan 0.000 0.450 34 F N 1.661 121.662 119.950 0.085 0.000 2.802 34 F HA -0.062 4.465 4.527 -0.000 0.000 0.300 34 F C 2.632 178.568 175.800 0.227 0.000 1.168 34 F CA 0.744 58.932 58.000 0.314 0.000 1.433 34 F CB -0.502 38.579 39.000 0.135 0.000 1.115 34 F HN 0.084 nan 8.300 nan 0.000 0.582 35 S N 0.704 116.490 115.700 0.144 0.000 2.453 35 S HA -0.201 4.269 4.470 0.000 0.000 0.231 35 S C 1.997 176.630 174.600 0.055 0.000 1.005 35 S CA 0.793 59.039 58.200 0.077 0.000 0.949 35 S CB -0.494 62.761 63.200 0.091 0.000 0.774 35 S HN 0.566 nan 8.310 nan 0.000 0.510 36 R N 0.289 120.735 120.500 -0.091 0.000 2.119 36 R HA 0.202 4.542 4.340 0.000 0.000 0.222 36 R C 1.541 177.711 176.300 -0.216 0.000 1.088 36 R CA 1.064 57.020 56.100 -0.241 0.000 0.984 36 R CB -0.999 29.025 30.300 -0.461 0.000 0.884 36 R HN 0.408 nan 8.270 nan 0.000 0.447 37 F N 1.069 121.051 119.950 0.054 0.000 2.186 37 F HA 0.237 4.764 4.527 0.000 0.000 0.299 37 F C 1.343 177.144 175.800 0.003 0.000 1.090 37 F CA 1.280 59.277 58.000 -0.004 0.000 1.307 37 F CB -0.236 38.733 39.000 -0.053 0.000 1.019 37 F HN 0.373 nan 8.300 nan 0.000 0.489 38 G N -0.793 108.203 108.800 0.326 0.000 2.361 38 G HA2 0.295 4.255 3.960 0.000 0.000 0.299 38 G HA3 0.295 4.255 3.960 0.000 0.000 0.299 38 G C -1.563 173.569 174.900 0.386 0.000 1.544 38 G CA -1.119 44.148 45.100 0.277 0.000 0.860 38 G HN 0.163 nan 8.290 nan 0.000 0.610 39 Q N 0.176 120.123 119.800 0.246 0.000 2.300 39 Q HA 0.393 4.733 4.340 0.000 0.000 0.280 39 Q C -0.302 175.777 176.000 0.131 0.000 1.033 39 Q CA 0.109 56.012 55.803 0.166 0.000 0.903 39 Q CB 0.825 29.636 28.738 0.122 0.000 1.195 39 Q HN 0.438 nan 8.270 nan 0.000 0.386 40 I N 4.053 124.600 120.570 -0.037 0.000 2.342 40 I HA 0.026 4.196 4.170 0.000 0.000 0.291 40 I C 0.864 176.939 176.117 -0.069 0.000 1.010 40 I CA -0.447 60.717 61.300 -0.227 0.000 1.308 40 I CB 0.849 38.553 38.000 -0.494 0.000 1.400 40 I HN 0.762 nan 8.210 nan 0.000 0.488 41 L N 3.815 124.996 121.223 -0.070 0.000 2.068 41 L HA 0.117 4.457 4.340 0.000 0.000 0.204 41 L C 0.562 177.426 176.870 -0.010 0.000 1.076 41 L CA 1.282 56.114 54.840 -0.013 0.000 0.753 41 L CB -0.030 42.024 42.059 -0.008 0.000 0.910 41 L HN 0.684 nan 8.230 nan 0.000 0.439 42 D N -1.788 118.584 120.400 -0.046 0.000 2.648 42 D HA 0.400 5.040 4.640 0.000 0.000 0.244 42 D C -1.450 174.820 176.300 -0.051 0.000 1.244 42 D CA -0.444 53.545 54.000 -0.018 0.000 0.772 42 D CB 2.310 43.105 40.800 -0.009 0.000 1.379 42 D HN -0.186 nan 8.370 nan 0.000 0.428 43 I N 2.257 122.822 120.570 -0.009 0.000 2.439 43 I HA 0.256 4.426 4.170 0.000 0.000 0.285 43 I C -0.744 175.393 176.117 0.033 0.000 1.021 43 I CA -0.717 60.573 61.300 -0.016 0.000 1.091 43 I CB 1.608 39.599 38.000 -0.015 0.000 1.242 43 I HN 0.120 nan 8.210 nan 0.000 0.439 44 L N 7.995 129.262 121.223 0.073 0.000 2.255 44 L HA 0.452 4.792 4.340 0.000 0.000 0.289 44 L C -0.272 176.683 176.870 0.142 0.000 1.046 44 L CA -0.270 54.628 54.840 0.096 0.000 0.816 44 L CB 1.223 43.328 42.059 0.076 0.000 1.197 44 L HN 0.253 nan 8.230 nan 0.000 0.427 45 V N 2.390 122.358 119.914 0.089 0.000 2.483 45 V HA 0.637 4.757 4.120 0.000 0.000 0.297 45 V C -0.007 176.127 176.094 0.066 0.000 1.027 45 V CA -0.380 61.968 62.300 0.081 0.000 0.855 45 V CB 1.856 33.715 31.823 0.061 0.000 0.995 45 V HN 0.762 nan 8.190 nan 0.000 0.424 46 S N 3.541 119.285 115.700 0.073 0.000 2.759 46 S HA 0.738 5.208 4.470 0.000 0.000 0.310 46 S C 0.295 174.920 174.600 0.042 0.000 1.123 46 S CA -0.570 57.662 58.200 0.054 0.000 0.959 46 S CB 1.980 65.217 63.200 0.061 0.000 1.172 46 S HN 0.718 nan 8.310 nan 0.000 0.539 47 R N 0.498 121.017 120.500 0.031 0.000 2.549 47 R HA 0.295 4.635 4.340 0.000 0.000 0.361 47 R C 0.157 176.471 176.300 0.023 0.000 0.969 47 R CA 0.157 56.270 56.100 0.022 0.000 1.158 47 R CB 0.292 30.598 30.300 0.010 0.000 1.456 47 R HN 0.701 nan 8.270 nan 0.000 0.540 48 S N -0.422 115.297 115.700 0.030 0.000 2.580 48 S HA -0.056 4.414 4.470 0.000 0.000 0.266 48 S C 1.344 175.964 174.600 0.033 0.000 1.354 48 S CA -0.445 57.772 58.200 0.029 0.000 1.008 48 S CB 0.720 63.939 63.200 0.032 0.000 0.898 48 S HN 0.228 nan 8.310 nan 0.000 0.555 49 L N 0.569 121.809 121.223 0.029 0.000 2.089 49 L HA -0.094 4.246 4.340 0.000 0.000 0.213 49 L C 2.060 178.954 176.870 0.041 0.000 1.079 49 L CA 1.997 56.854 54.840 0.029 0.000 0.758 49 L CB -0.650 41.424 42.059 0.024 0.000 0.891 49 L HN 0.762 nan 8.230 nan 0.000 0.433 50 K N -1.935 118.495 120.400 0.050 0.000 2.352 50 K HA 0.202 4.522 4.320 0.000 0.000 0.194 50 K C 1.191 177.848 176.600 0.095 0.000 1.038 50 K CA 0.544 56.871 56.287 0.067 0.000 1.023 50 K CB 0.261 32.800 32.500 0.064 0.000 0.840 50 K HN 0.167 nan 8.250 nan 0.000 0.519 51 M N 0.961 120.615 119.600 0.089 0.000 2.347 51 M HA 0.165 4.645 4.480 0.000 0.000 0.302 51 M C -0.317 176.030 176.300 0.078 0.000 1.051 51 M CA 0.008 55.378 55.300 0.116 0.000 0.988 51 M CB 0.151 32.828 32.600 0.128 0.000 1.475 51 M HN -0.018 nan 8.290 nan 0.000 0.530 52 R N -0.137 120.395 120.500 0.053 0.000 2.490 52 R HA 0.538 4.878 4.340 0.000 0.000 0.278 52 R C 0.776 177.087 176.300 0.017 0.000 1.069 52 R CA 0.611 56.729 56.100 0.030 0.000 1.080 52 R CB 0.111 30.425 30.300 0.022 0.000 1.030 52 R HN 0.280 nan 8.270 nan 0.000 0.491 53 G N 1.102 109.904 108.800 0.005 0.000 2.221 53 G HA2 -0.310 3.650 3.960 0.000 0.000 0.265 53 G HA3 -0.310 3.650 3.960 0.000 0.000 0.265 53 G C -0.441 174.424 174.900 -0.059 0.000 1.041 53 G CA 0.494 45.591 45.100 -0.004 0.000 0.807 53 G HN 0.674 nan 8.290 nan 0.000 0.502 54 Q N -1.318 118.427 119.800 -0.091 0.000 2.421 54 Q HA 0.780 5.120 4.340 0.000 0.000 0.280 54 Q C -0.348 175.509 176.000 -0.239 0.000 1.085 54 Q CA -0.219 55.425 55.803 -0.264 0.000 0.807 54 Q CB 2.446 31.044 28.738 -0.233 0.000 1.405 54 Q HN 1.095 nan 8.270 nan 0.000 0.419 55 A N 1.305 123.848 122.820 -0.460 0.000 2.549 55 A HA 0.804 5.124 4.320 0.000 0.000 0.297 55 A C -1.864 175.394 177.584 -0.542 0.000 1.061 55 A CA -0.514 51.337 52.037 -0.310 0.000 0.690 55 A CB 1.030 19.908 19.000 -0.202 0.000 1.287 55 A HN 0.597 nan 8.150 nan 0.000 0.402 56 F N 1.705 121.567 119.950 -0.146 0.000 2.443 56 F HA 0.374 4.901 4.527 -0.000 0.000 0.369 56 F C 0.036 175.726 175.800 -0.183 0.000 1.090 56 F CA -0.508 57.421 58.000 -0.118 0.000 1.129 56 F CB 1.893 40.873 39.000 -0.033 0.000 1.367 56 F HN 0.265 nan 8.300 nan 0.000 0.465 57 V N 5.091 124.884 119.914 -0.203 0.000 2.397 57 V HA 0.117 4.237 4.120 0.000 0.000 0.262 57 V C 0.520 176.426 176.094 -0.313 0.000 1.047 57 V CA -0.186 61.868 62.300 -0.409 0.000 1.003 57 V CB 0.107 31.432 31.823 -0.831 0.000 1.037 57 V HN 0.454 nan 8.190 nan 0.000 0.480 58 I N 6.401 126.830 120.570 -0.234 0.000 2.308 58 I HA 0.303 4.473 4.170 0.000 0.000 0.293 58 I C 0.101 176.100 176.117 -0.195 0.000 1.078 58 I CA 0.131 61.370 61.300 -0.101 0.000 1.292 58 I CB 0.143 38.126 38.000 -0.027 0.000 1.423 58 I HN 0.378 nan 8.210 nan 0.000 0.493 59 F N 5.239 125.214 119.950 0.041 0.000 2.348 59 F HA 0.279 4.806 4.527 0.000 0.000 0.308 59 F C 1.553 177.410 175.800 0.095 0.000 1.175 59 F CA -0.246 57.791 58.000 0.061 0.000 1.080 59 F CB 0.622 39.665 39.000 0.073 0.000 1.341 59 F HN 0.344 nan 8.300 nan 0.000 0.518 60 K N -0.619 119.983 120.400 0.336 0.000 2.244 60 K HA 0.099 4.419 4.320 0.000 0.000 0.200 60 K C -0.400 176.383 176.600 0.305 0.000 1.052 60 K CA 0.612 57.031 56.287 0.220 0.000 0.980 60 K CB 0.338 32.924 32.500 0.144 0.000 0.838 60 K HN 0.412 nan 8.250 nan 0.000 0.481 61 E N 0.939 121.305 120.200 0.276 0.000 2.187 61 E HA 0.084 4.434 4.350 0.000 0.000 0.268 61 E C 0.702 177.347 176.600 0.075 0.000 0.896 61 E CA -0.280 56.235 56.400 0.192 0.000 0.766 61 E CB 2.203 31.962 29.700 0.100 0.000 1.142 61 E HN -0.158 nan 8.360 nan 0.000 0.408 62 V N 1.825 121.699 119.914 -0.068 0.000 2.594 62 V HA -0.245 3.875 4.120 0.000 0.000 0.253 62 V C 2.377 178.407 176.094 -0.108 0.000 1.069 62 V CA 2.101 64.303 62.300 -0.162 0.000 1.082 62 V CB -0.453 31.177 31.823 -0.321 0.000 0.680 62 V HN 0.716 nan 8.190 nan 0.000 0.469 63 S N 0.436 116.089 115.700 -0.079 0.000 2.380 63 S HA -0.267 4.203 4.470 0.000 0.000 0.229 63 S C 2.180 176.712 174.600 -0.112 0.000 1.043 63 S CA 2.431 60.592 58.200 -0.066 0.000 1.038 63 S CB -0.285 62.897 63.200 -0.031 0.000 0.872 63 S HN 0.671 nan 8.310 nan 0.000 0.456 64 S N 1.243 116.832 115.700 -0.185 0.000 2.387 64 S HA 0.175 4.645 4.470 0.000 0.000 0.226 64 S C 2.266 176.426 174.600 -0.733 0.000 1.026 64 S CA 0.852 58.819 58.200 -0.388 0.000 0.972 64 S CB -0.668 62.270 63.200 -0.436 0.000 0.814 64 S HN 0.727 nan 8.310 nan 0.000 0.477 65 A N 1.662 124.114 122.820 -0.613 0.000 1.933 65 A HA -0.102 4.218 4.320 0.000 0.000 0.218 65 A C 2.288 179.743 177.584 -0.215 0.000 1.175 65 A CA 1.973 53.760 52.037 -0.415 0.000 0.628 65 A CB -1.249 17.759 19.000 0.014 0.000 0.814 65 A HN 0.483 nan 8.150 nan 0.000 0.444 66 T N 0.818 115.321 114.554 -0.085 0.000 2.737 66 T HA -0.122 4.228 4.350 0.000 0.000 0.265 66 T C 1.798 176.415 174.700 -0.140 0.000 1.038 66 T CA 1.373 63.466 62.100 -0.013 0.000 1.144 66 T CB -0.406 68.494 68.868 0.053 0.000 0.866 66 T HN 0.508 nan 8.240 nan 0.000 0.434 67 N N 1.846 120.444 118.700 -0.170 0.000 2.120 67 N HA -0.018 4.722 4.740 0.000 0.000 0.188 67 N C 2.160 177.420 175.510 -0.416 0.000 1.024 67 N CA 1.376 54.342 53.050 -0.139 0.000 0.852 67 N CB -0.672 37.841 38.487 0.045 0.000 1.003 67 N HN 0.437 nan 8.380 nan 0.000 0.424 68 A N 1.283 123.604 122.820 -0.831 0.000 1.933 68 A HA -0.060 4.260 4.320 0.000 0.000 0.218 68 A C 2.327 179.622 177.584 -0.482 0.000 1.175 68 A CA 0.893 52.209 52.037 -1.200 0.000 0.628 68 A CB -0.716 17.851 19.000 -0.722 0.000 0.814 68 A HN 0.296 nan 8.150 nan 0.000 0.444 69 L N -0.951 120.065 121.223 -0.346 0.000 2.056 69 L HA -0.126 4.214 4.340 0.000 0.000 0.207 69 L C 2.696 179.451 176.870 -0.191 0.000 1.078 69 L CA 1.304 55.980 54.840 -0.272 0.000 0.749 69 L CB -0.267 41.536 42.059 -0.427 0.000 0.901 69 L HN 0.312 nan 8.230 nan 0.000 0.433 70 R N -0.932 119.468 120.500 -0.167 0.000 2.081 70 R HA -0.113 4.227 4.340 0.000 0.000 0.235 70 R C 2.273 178.539 176.300 -0.056 0.000 1.131 70 R CA 1.755 57.803 56.100 -0.086 0.000 0.960 70 R CB -0.251 30.018 30.300 -0.051 0.000 0.856 70 R HN 0.394 nan 8.270 nan 0.000 0.436 71 S N -0.033 115.623 115.700 -0.074 0.000 2.387 71 S HA 0.065 4.535 4.470 0.000 0.000 0.221 71 S C 1.609 176.195 174.600 -0.024 0.000 1.041 71 S CA 0.640 58.838 58.200 -0.003 0.000 0.959 71 S CB 0.196 63.475 63.200 0.131 0.000 0.843 71 S HN 0.135 nan 8.310 nan 0.000 0.488 72 M N 1.525 121.057 119.600 -0.114 0.000 2.618 72 M HA 0.243 4.723 4.480 0.000 0.000 0.240 72 M C 0.507 176.821 176.300 0.024 0.000 1.123 72 M CA 0.196 55.425 55.300 -0.117 0.000 1.060 72 M CB -1.460 30.966 32.600 -0.290 0.000 1.535 72 M HN 0.206 nan 8.290 nan 0.000 0.507 73 Q N 1.081 120.888 119.800 0.011 0.000 2.274 73 Q HA 0.355 4.695 4.340 0.000 0.000 0.280 73 Q C 1.080 177.128 176.000 0.079 0.000 1.047 73 Q CA 1.368 57.189 55.803 0.030 0.000 0.907 73 Q CB 0.151 28.887 28.738 -0.004 0.000 1.171 73 Q HN 0.657 nan 8.270 nan 0.000 0.381 74 G N 3.773 112.626 108.800 0.088 0.000 2.168 74 G HA2 -0.329 3.631 3.960 0.000 0.000 0.257 74 G HA3 -0.329 3.631 3.960 0.000 0.000 0.257 74 G C -0.236 174.738 174.900 0.123 0.000 0.997 74 G CA 0.192 45.344 45.100 0.087 0.000 0.708 74 G HN 0.644 nan 8.290 nan 0.000 0.520 75 F N 1.993 121.954 119.950 0.018 0.000 2.472 75 F HA 0.536 5.063 4.527 -0.000 0.000 0.364 75 F C -1.756 174.090 175.800 0.077 0.000 1.090 75 F CA -2.406 55.611 58.000 0.027 0.000 1.188 75 F CB 1.111 40.107 39.000 -0.007 0.000 1.105 75 F HN -0.062 nan 8.300 nan 0.000 0.536 76 P HA 0.020 nan 4.420 nan 0.000 0.269 76 P C -1.285 175.854 177.300 -0.268 0.000 1.252 76 P CA 0.481 63.398 63.100 -0.304 0.000 0.780 76 P CB -0.028 31.475 31.700 -0.329 0.000 0.829 77 F N 5.659 125.546 119.950 -0.105 0.000 2.577 77 F HA 0.338 4.865 4.527 0.000 0.000 0.344 77 F C -0.706 175.141 175.800 0.079 0.000 1.145 77 F CA -0.730 57.273 58.000 0.005 0.000 0.996 77 F CB 0.519 39.653 39.000 0.223 0.000 1.248 77 F HN 0.235 nan 8.300 nan 0.000 0.447 78 Y N 4.950 125.029 120.300 -0.368 0.000 3.178 78 Y HA -0.251 4.299 4.550 -0.000 0.000 0.200 78 Y C 0.721 176.544 175.900 -0.127 0.000 1.427 78 Y CA 0.932 58.861 58.100 -0.285 0.000 1.250 78 Y CB -2.139 36.113 38.460 -0.346 0.000 1.421 78 Y HN 0.795 nan 8.280 nan 0.000 0.506 79 D N -2.301 118.097 120.400 -0.004 0.000 2.978 79 D HA -0.231 4.409 4.640 0.000 0.000 0.205 79 D C 0.110 176.418 176.300 0.013 0.000 1.093 79 D CA 1.817 55.815 54.000 -0.005 0.000 1.006 79 D CB -0.404 40.400 40.800 0.008 0.000 1.116 79 D HN 0.588 nan 8.370 nan 0.000 0.419 80 K N 0.221 120.651 120.400 0.050 0.000 2.443 80 K HA 0.377 4.697 4.320 0.000 0.000 0.252 80 K C -2.754 173.904 176.600 0.097 0.000 0.933 80 K CA -1.866 54.463 56.287 0.070 0.000 0.792 80 K CB 2.730 35.285 32.500 0.092 0.000 1.185 80 K HN -0.132 nan 8.250 nan 0.000 0.425 81 P HA 0.084 nan 4.420 nan 0.000 0.276 81 P C -0.436 176.929 177.300 0.109 0.000 1.235 81 P CA -0.035 63.107 63.100 0.070 0.000 0.772 81 P CB 0.599 32.320 31.700 0.034 0.000 0.871 82 M N 2.887 122.578 119.600 0.151 0.000 2.240 82 M HA 0.195 4.675 4.480 0.000 0.000 0.333 82 M C 1.006 177.349 176.300 0.071 0.000 1.110 82 M CA 0.610 55.986 55.300 0.127 0.000 1.173 82 M CB 0.510 33.198 32.600 0.147 0.000 1.458 82 M HN 0.229 nan 8.290 nan 0.000 0.458 83 R N 2.496 123.016 120.500 0.033 0.000 2.476 83 R HA 0.652 4.992 4.340 0.000 0.000 0.305 83 R C -1.815 174.478 176.300 -0.012 0.000 0.965 83 R CA -0.410 55.702 56.100 0.020 0.000 0.867 83 R CB 1.084 31.404 30.300 0.034 0.000 1.176 83 R HN 0.694 nan 8.270 nan 0.000 0.447 84 I N 3.557 124.116 120.570 -0.017 0.000 2.466 84 I HA 0.313 4.483 4.170 0.000 0.000 0.289 84 I C -0.259 175.816 176.117 -0.069 0.000 1.026 84 I CA -0.601 60.664 61.300 -0.059 0.000 1.078 84 I CB 2.245 40.191 38.000 -0.090 0.000 1.249 84 I HN 0.481 nan 8.210 nan 0.000 0.429 85 Q N 3.550 123.335 119.800 -0.025 0.000 2.572 85 Q HA 0.539 4.879 4.340 0.000 0.000 0.284 85 Q C -1.464 174.459 176.000 -0.128 0.000 1.091 85 Q CA -0.946 54.817 55.803 -0.067 0.000 0.840 85 Q CB 2.160 30.922 28.738 0.040 0.000 1.433 85 Q HN 0.361 nan 8.270 nan 0.000 0.471 86 Y N 0.188 120.511 120.300 0.039 0.000 2.298 86 Y HA 0.406 4.956 4.550 0.000 0.000 0.329 86 Y C 0.342 176.289 175.900 0.078 0.000 1.293 86 Y CA -0.558 57.571 58.100 0.048 0.000 1.388 86 Y CB 0.621 39.092 38.460 0.018 0.000 1.309 86 Y HN 0.599 nan 8.280 nan 0.000 0.544 87 A N 1.210 124.215 122.820 0.308 0.000 2.440 87 A HA 0.463 4.783 4.320 0.000 0.000 0.251 87 A C 1.350 179.034 177.584 0.167 0.000 1.089 87 A CA -0.025 52.171 52.037 0.264 0.000 0.779 87 A CB 0.072 19.257 19.000 0.308 0.000 1.022 87 A HN 0.956 nan 8.150 nan 0.000 0.492 88 K N 1.421 121.884 120.400 0.105 0.000 2.097 88 K HA 0.067 4.387 4.320 0.000 0.000 0.206 88 K C 0.971 177.600 176.600 0.048 0.000 1.049 88 K CA 2.139 58.456 56.287 0.051 0.000 0.933 88 K CB -0.961 31.545 32.500 0.011 0.000 0.717 88 K HN 1.338 nan 8.250 nan 0.000 0.442 89 T N -2.204 112.387 114.554 0.062 0.000 2.901 89 T HA 0.477 4.827 4.350 0.000 0.000 0.293 89 T C -1.251 173.486 174.700 0.062 0.000 1.084 89 T CA -0.885 61.242 62.100 0.045 0.000 1.008 89 T CB 1.626 70.506 68.868 0.020 0.000 1.170 89 T HN 0.114 nan 8.240 nan 0.000 0.509 90 D N 1.688 122.120 120.400 0.052 0.000 2.455 90 D HA 0.302 4.942 4.640 0.000 0.000 0.241 90 D C 0.287 176.603 176.300 0.026 0.000 1.138 90 D CA 0.382 54.418 54.000 0.061 0.000 0.877 90 D CB 0.824 41.655 40.800 0.051 0.000 1.187 90 D HN 0.498 nan 8.370 nan 0.000 0.451 91 S N 1.571 117.289 115.700 0.029 0.000 2.579 91 S HA -0.018 4.452 4.470 0.000 0.000 0.275 91 S C 0.970 175.552 174.600 -0.031 0.000 1.345 91 S CA -0.708 57.481 58.200 -0.018 0.000 1.031 91 S CB 0.836 64.032 63.200 -0.006 0.000 0.892 91 S HN 0.355 nan 8.310 nan 0.000 0.529 92 D N 1.456 121.827 120.400 -0.049 0.000 2.149 92 D HA -0.145 4.495 4.640 0.000 0.000 0.194 92 D C 1.579 177.856 176.300 -0.038 0.000 1.001 92 D CA 1.100 55.074 54.000 -0.042 0.000 0.849 92 D CB -0.167 40.605 40.800 -0.048 0.000 0.939 92 D HN 0.536 nan 8.370 nan 0.000 0.449 93 I N 0.047 120.593 120.570 -0.039 0.000 2.493 93 I HA -0.194 3.976 4.170 0.000 0.000 0.254 93 I C 1.446 177.531 176.117 -0.053 0.000 1.160 93 I CA 0.686 61.963 61.300 -0.038 0.000 1.445 93 I CB 0.238 38.219 38.000 -0.032 0.000 1.086 93 I HN -0.038 nan 8.210 nan 0.000 0.433 94 I N 0.537 121.068 120.570 -0.064 0.000 2.385 94 I HA -0.038 4.132 4.170 0.000 0.000 0.244 94 I C 2.762 178.834 176.117 -0.075 0.000 1.089 94 I CA 1.299 62.533 61.300 -0.110 0.000 1.410 94 I CB -1.780 36.119 38.000 -0.170 0.000 1.117 94 I HN 0.151 nan 8.210 nan 0.000 0.429 95 A N 1.211 124.005 122.820 -0.043 0.000 1.940 95 A HA -0.099 4.221 4.320 0.000 0.000 0.219 95 A C 1.704 179.272 177.584 -0.026 0.000 1.176 95 A CA 2.115 54.137 52.037 -0.026 0.000 0.631 95 A CB -0.756 18.234 19.000 -0.016 0.000 0.814 95 A HN 0.438 nan 8.150 nan 0.000 0.446 96 K N 0.000 120.382 120.400 -0.029 0.000 2.780 96 K HA 0.000 4.320 4.320 0.000 0.000 0.191 96 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 96 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543