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 2omo_1_G DATA FIRST_RESID -1 DATA SEQUENCE GHXYVTIVYA SVKTDKTEAF KEATRXNHEQ SIREPGNXRF DILQSADDPT DATA SEQUENCE RFVLYEAYKT RKDAAAHKET AHYLTWRDTV ADWXAEPRKG VIYGGLYPT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.602 174.900 -0.497 0.000 0.946 -1 G CA 0.000 44.940 45.100 -0.266 0.000 0.502 3 V N 5.240 124.948 119.914 -0.343 0.000 2.487 3 V HA 0.583 4.703 4.120 0.000 0.000 0.298 3 V C -0.477 175.447 176.094 -0.284 0.000 1.028 3 V CA -0.582 61.553 62.300 -0.274 0.000 0.860 3 V CB 2.026 33.685 31.823 -0.273 0.000 0.991 3 V HN 0.784 nan 8.190 nan 0.000 0.427 4 T N 6.120 120.562 114.554 -0.187 0.000 2.758 4 T HA 0.615 4.965 4.350 0.000 0.000 0.285 4 T C -0.187 174.438 174.700 -0.126 0.000 0.981 4 T CA -0.146 61.904 62.100 -0.083 0.000 0.965 4 T CB 0.806 69.690 68.868 0.028 0.000 0.927 4 T HN 0.407 nan 8.240 nan 0.000 0.448 5 I N 3.518 124.083 120.570 -0.007 0.000 2.307 5 I HA 0.354 4.524 4.170 0.000 0.000 0.289 5 I C -0.317 175.695 176.117 -0.175 0.000 1.021 5 I CA -0.939 60.295 61.300 -0.111 0.000 1.224 5 I CB 1.198 39.160 38.000 -0.063 0.000 1.376 5 I HN 0.254 nan 8.210 nan 0.000 0.470 6 V N 7.268 127.060 119.914 -0.204 0.000 2.394 6 V HA 0.295 4.415 4.120 0.000 0.000 0.282 6 V C -0.680 175.337 176.094 -0.128 0.000 1.031 6 V CA -0.587 61.688 62.300 -0.041 0.000 0.881 6 V CB 1.021 32.893 31.823 0.082 0.000 0.982 6 V HN 0.397 nan 8.190 nan 0.000 0.451 7 Y N 2.952 123.359 120.300 0.178 0.000 2.331 7 Y HA 0.713 5.263 4.550 0.000 0.000 0.338 7 Y C 0.436 176.448 175.900 0.186 0.000 0.976 7 Y CA -0.514 57.688 58.100 0.169 0.000 1.137 7 Y CB 1.704 40.238 38.460 0.123 0.000 1.172 7 Y HN 0.694 nan 8.280 nan 0.000 0.478 8 A N 2.131 125.145 122.820 0.323 0.000 2.330 8 A HA 0.758 5.078 4.320 0.000 0.000 0.313 8 A C -0.791 176.891 177.584 0.165 0.000 1.124 8 A CA -0.742 51.432 52.037 0.229 0.000 0.774 8 A CB 0.883 20.023 19.000 0.234 0.000 1.198 8 A HN 0.592 nan 8.150 nan 0.000 0.465 9 S N 1.183 116.937 115.700 0.090 0.000 2.474 9 S HA 0.536 5.006 4.470 0.000 0.000 0.321 9 S C -0.268 174.333 174.600 0.001 0.000 1.080 9 S CA -0.454 57.784 58.200 0.064 0.000 1.106 9 S CB 1.186 64.420 63.200 0.058 0.000 0.984 9 S HN 0.580 nan 8.310 nan 0.000 0.464 10 V N 4.097 124.013 119.914 0.003 0.000 2.547 10 V HA 0.348 4.468 4.120 0.000 0.000 0.299 10 V C 0.308 176.414 176.094 0.019 0.000 1.040 10 V CA -1.044 61.218 62.300 -0.063 0.000 0.913 10 V CB 1.558 33.266 31.823 -0.192 0.000 0.992 10 V HN 0.733 nan 8.190 nan 0.000 0.449 11 K N 1.614 122.031 120.400 0.029 0.000 2.436 11 K HA 0.060 4.380 4.320 0.000 0.000 0.275 11 K C 1.423 178.030 176.600 0.011 0.000 0.999 11 K CA 0.600 56.904 56.287 0.027 0.000 0.980 11 K CB 0.519 33.043 32.500 0.040 0.000 0.919 11 K HN 0.962 nan 8.250 nan 0.000 0.484 12 T N -1.585 112.975 114.554 0.011 0.000 2.929 12 T HA -0.150 4.200 4.350 0.000 0.000 0.271 12 T C 1.031 175.726 174.700 -0.008 0.000 1.085 12 T CA 1.481 63.588 62.100 0.011 0.000 1.125 12 T CB -0.160 68.713 68.868 0.007 0.000 0.874 12 T HN 0.709 nan 8.240 nan 0.000 0.494 13 D N 0.036 120.414 120.400 -0.036 0.000 2.340 13 D HA 0.067 4.707 4.640 0.000 0.000 0.217 13 D C 1.210 177.426 176.300 -0.140 0.000 1.081 13 D CA -0.055 53.905 54.000 -0.067 0.000 0.842 13 D CB 0.011 40.774 40.800 -0.061 0.000 0.934 13 D HN 0.247 nan 8.370 nan 0.000 0.511 14 K N 0.290 120.595 120.400 -0.157 0.000 2.438 14 K HA 0.118 4.438 4.320 0.000 0.000 0.205 14 K C 1.444 177.934 176.600 -0.184 0.000 1.033 14 K CA 0.354 56.440 56.287 -0.334 0.000 1.089 14 K CB 0.772 32.995 32.500 -0.460 0.000 0.857 14 K HN 0.292 nan 8.250 nan 0.000 0.522 15 T N -1.136 113.403 114.554 -0.025 0.000 2.857 15 T HA -0.023 4.327 4.350 0.000 0.000 0.266 15 T C 1.585 176.345 174.700 0.100 0.000 1.048 15 T CA 0.803 62.980 62.100 0.128 0.000 1.139 15 T CB 0.095 69.130 68.868 0.279 0.000 0.874 15 T HN 0.047 nan 8.240 nan 0.000 0.455 16 E N 1.698 121.910 120.200 0.020 0.000 2.077 16 E HA -0.031 4.319 4.350 0.000 0.000 0.193 16 E C 2.668 179.241 176.600 -0.046 0.000 0.989 16 E CA 1.294 57.696 56.400 0.005 0.000 0.800 16 E CB -0.501 29.188 29.700 -0.019 0.000 0.746 16 E HN 0.684 nan 8.360 nan 0.000 0.452 17 A N 0.981 123.689 122.820 -0.186 0.000 1.902 17 A HA -0.174 4.146 4.320 0.000 0.000 0.217 17 A C 2.034 179.591 177.584 -0.045 0.000 1.181 17 A CA 1.119 52.980 52.037 -0.295 0.000 0.623 17 A CB -0.798 17.679 19.000 -0.872 0.000 0.818 17 A HN 0.276 nan 8.150 nan 0.000 0.443 18 F N 0.825 120.688 119.950 -0.144 0.000 2.095 18 F HA -0.185 4.342 4.527 0.000 0.000 0.298 18 F C 2.230 178.056 175.800 0.043 0.000 1.104 18 F CA 2.321 60.384 58.000 0.104 0.000 1.232 18 F CB -0.183 38.778 39.000 -0.066 0.000 0.987 18 F HN 0.226 nan 8.300 nan 0.000 0.475 19 K N 0.101 120.488 120.400 -0.022 0.000 2.032 19 K HA -0.298 4.022 4.320 0.000 0.000 0.209 19 K C 2.174 178.752 176.600 -0.036 0.000 1.048 19 K CA 1.983 58.236 56.287 -0.057 0.000 0.927 19 K CB -0.385 32.154 32.500 0.065 0.000 0.712 19 K HN 0.264 nan 8.250 nan 0.000 0.441 20 E N 0.471 120.680 120.200 0.015 0.000 2.051 20 E HA -0.145 4.205 4.350 0.000 0.000 0.192 20 E C 1.668 178.313 176.600 0.074 0.000 0.991 20 E CA 1.755 58.182 56.400 0.045 0.000 0.799 20 E CB -0.346 29.386 29.700 0.053 0.000 0.748 20 E HN 0.407 nan 8.360 nan 0.000 0.449 21 A N -0.591 122.300 122.820 0.118 0.000 1.933 21 A HA -0.154 4.166 4.320 0.000 0.000 0.218 21 A C 2.413 180.143 177.584 0.244 0.000 1.175 21 A CA 2.075 54.222 52.037 0.184 0.000 0.628 21 A CB -0.901 18.219 19.000 0.201 0.000 0.814 21 A HN 0.372 nan 8.150 nan 0.000 0.444 22 T N -0.662 113.940 114.554 0.080 0.000 2.857 22 T HA -0.004 4.346 4.350 0.000 0.000 0.266 22 T C 1.310 176.033 174.700 0.038 0.000 1.048 22 T CA 0.647 62.758 62.100 0.019 0.000 1.139 22 T CB -0.223 68.477 68.868 -0.281 0.000 0.874 22 T HN 0.549 nan 8.240 nan 0.000 0.455 26 H N 1.614 120.568 119.070 -0.194 0.000 2.289 26 H HA 0.085 4.641 4.556 0.000 0.000 0.296 26 H C 1.375 176.558 175.328 -0.243 0.000 1.091 26 H CA 2.717 58.666 56.048 -0.165 0.000 1.274 26 H CB 0.011 29.808 29.762 0.059 0.000 1.364 26 H HN 0.396 nan 8.280 nan 0.000 0.490 27 E N -0.278 119.793 120.200 -0.215 0.000 2.110 27 E HA -0.212 4.138 4.350 0.000 0.000 0.193 27 E C 2.323 178.707 176.600 -0.361 0.000 0.988 27 E CA 1.360 57.610 56.400 -0.251 0.000 0.804 27 E CB -0.011 29.643 29.700 -0.076 0.000 0.745 27 E HN 0.696 nan 8.360 nan 0.000 0.458 28 Q N -0.248 119.271 119.800 -0.469 0.000 2.212 28 Q HA 0.017 4.357 4.340 0.000 0.000 0.199 28 Q C 2.200 177.795 176.000 -0.676 0.000 0.950 28 Q CA 0.745 56.159 55.803 -0.648 0.000 0.863 28 Q CB 0.346 28.472 28.738 -1.021 0.000 0.944 28 Q HN 0.049 nan 8.270 nan 0.000 0.465 29 S N 1.399 116.682 115.700 -0.694 0.000 2.406 29 S HA -0.088 4.382 4.470 0.000 0.000 0.228 29 S C 1.991 176.345 174.600 -0.410 0.000 1.020 29 S CA 0.950 58.834 58.200 -0.528 0.000 0.965 29 S CB -0.255 62.153 63.200 -1.321 0.000 0.798 29 S HN 0.512 nan 8.310 nan 0.000 0.488 30 I N -0.402 119.886 120.570 -0.470 0.000 2.916 30 I HA 0.036 4.206 4.170 0.000 0.000 0.267 30 I C 1.618 177.623 176.117 -0.188 0.000 1.263 30 I CA 1.087 62.207 61.300 -0.300 0.000 1.471 30 I CB -0.231 37.563 38.000 -0.345 0.000 1.089 30 I HN 0.035 nan 8.210 nan 0.000 0.468 31 R N 1.252 121.639 120.500 -0.188 0.000 2.334 31 R HA 0.250 4.590 4.340 0.000 0.000 0.216 31 R C -0.053 176.219 176.300 -0.046 0.000 0.905 31 R CA -0.088 55.946 56.100 -0.110 0.000 1.064 31 R CB 0.057 30.283 30.300 -0.124 0.000 1.046 31 R HN 0.525 nan 8.270 nan 0.000 0.508 32 E N 1.976 122.169 120.200 -0.012 0.000 2.338 32 E HA 0.109 4.459 4.350 0.000 0.000 0.272 32 E C -2.355 174.295 176.600 0.084 0.000 1.029 32 E CA -2.096 54.354 56.400 0.082 0.000 0.872 32 E CB 0.492 30.317 29.700 0.208 0.000 1.015 32 E HN -0.128 nan 8.360 nan 0.000 0.417 33 P HA -0.048 nan 4.420 nan 0.000 0.262 33 P C 0.618 177.990 177.300 0.120 0.000 1.182 33 P CA 0.931 64.071 63.100 0.067 0.000 0.761 33 P CB 0.502 32.230 31.700 0.046 0.000 0.795 34 G N 1.868 110.731 108.800 0.104 0.000 2.225 34 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 34 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 34 G C 0.657 175.665 174.900 0.179 0.000 0.988 34 G CA -0.015 45.176 45.100 0.152 0.000 0.625 34 G HN 0.703 nan 8.290 nan 0.000 0.527 38 F N 1.285 121.209 119.950 -0.043 0.000 2.577 38 F HA 0.353 4.880 4.527 0.000 0.000 0.359 38 F C -0.870 175.036 175.800 0.176 0.000 1.535 38 F CA -0.545 57.442 58.000 -0.021 0.000 1.093 38 F CB 0.758 39.683 39.000 -0.125 0.000 1.613 38 F HN 0.402 nan 8.300 nan 0.000 0.558 39 D N 2.727 123.219 120.400 0.153 0.000 2.389 39 D HA 0.225 4.865 4.640 0.000 0.000 0.247 39 D C 0.079 176.409 176.300 0.050 0.000 1.128 39 D CA 0.428 54.499 54.000 0.119 0.000 0.884 39 D CB 1.483 42.328 40.800 0.074 0.000 1.194 39 D HN 0.044 nan 8.370 nan 0.000 0.441 40 I N 3.234 123.819 120.570 0.025 0.000 2.362 40 I HA 0.324 4.494 4.170 0.000 0.000 0.289 40 I C 0.016 176.192 176.117 0.098 0.000 0.994 40 I CA -0.490 60.852 61.300 0.069 0.000 1.158 40 I CB 0.657 38.689 38.000 0.053 0.000 1.315 40 I HN 0.137 nan 8.210 nan 0.000 0.451 41 L N 5.430 126.749 121.223 0.161 0.000 2.354 41 L HA 0.561 4.901 4.340 0.000 0.000 0.269 41 L C -0.217 176.773 176.870 0.200 0.000 1.005 41 L CA -0.705 54.209 54.840 0.124 0.000 0.819 41 L CB 2.420 44.502 42.059 0.037 0.000 1.311 41 L HN 0.532 nan 8.230 nan 0.000 0.423 42 Q N 1.614 121.454 119.800 0.067 0.000 2.331 42 Q HA 0.315 4.655 4.340 0.000 0.000 0.267 42 Q C -0.606 175.289 176.000 -0.175 0.000 1.006 42 Q CA -0.429 55.264 55.803 -0.184 0.000 0.818 42 Q CB 2.179 30.808 28.738 -0.181 0.000 1.276 42 Q HN 0.674 nan 8.270 nan 0.000 0.450 43 S N 2.695 118.260 115.700 -0.224 0.000 2.546 43 S HA 0.101 4.571 4.470 0.000 0.000 0.290 43 S C 1.012 175.542 174.600 -0.116 0.000 1.290 43 S CA 0.565 58.690 58.200 -0.125 0.000 1.069 43 S CB 0.748 63.882 63.200 -0.111 0.000 0.846 43 S HN 0.747 nan 8.310 nan 0.000 0.495 44 A N 4.354 127.132 122.820 -0.069 0.000 1.968 44 A HA -0.017 4.303 4.320 0.000 0.000 0.217 44 A C 1.778 179.331 177.584 -0.051 0.000 1.169 44 A CA 1.384 53.388 52.037 -0.055 0.000 0.638 44 A CB -0.436 18.541 19.000 -0.038 0.000 0.812 44 A HN 0.893 nan 8.150 nan 0.000 0.446 45 D N -0.441 119.932 120.400 -0.046 0.000 2.224 45 D HA -0.015 4.625 4.640 0.000 0.000 0.205 45 D C -0.180 176.092 176.300 -0.046 0.000 0.965 45 D CA 1.068 55.045 54.000 -0.038 0.000 0.852 45 D CB 0.144 40.928 40.800 -0.026 0.000 0.947 45 D HN 0.428 nan 8.370 nan 0.000 0.494 46 D N -1.020 119.338 120.400 -0.070 0.000 2.613 46 D HA 0.083 4.723 4.640 0.000 0.000 0.230 46 D C -2.275 173.940 176.300 -0.142 0.000 1.365 46 D CA -1.551 52.402 54.000 -0.079 0.000 0.976 46 D CB 2.160 42.927 40.800 -0.055 0.000 1.415 46 D HN -0.198 nan 8.370 nan 0.000 0.589 47 P HA -0.036 nan 4.420 nan 0.000 0.234 47 P C 0.975 178.116 177.300 -0.265 0.000 1.167 47 P CA 0.713 63.696 63.100 -0.195 0.000 0.763 47 P CB -0.023 31.628 31.700 -0.082 0.000 0.835 48 T N -3.926 110.537 114.554 -0.150 0.000 3.107 48 T HA 0.138 4.488 4.350 0.000 0.000 0.249 48 T C 0.861 175.516 174.700 -0.074 0.000 1.096 48 T CA -0.262 61.820 62.100 -0.031 0.000 1.012 48 T CB -0.190 68.696 68.868 0.030 0.000 0.977 48 T HN -0.078 nan 8.240 nan 0.000 0.527 49 R N 0.858 121.195 120.500 -0.273 0.000 2.393 49 R HA 0.664 5.004 4.340 0.000 0.000 0.310 49 R C -1.304 174.794 176.300 -0.336 0.000 0.968 49 R CA -0.635 55.388 56.100 -0.128 0.000 0.867 49 R CB 0.811 31.087 30.300 -0.039 0.000 1.124 49 R HN 0.280 nan 8.270 nan 0.000 0.450 50 F N -0.003 119.998 119.950 0.084 0.000 2.620 50 F HA 0.578 5.105 4.527 0.000 0.000 0.320 50 F C -0.055 175.825 175.800 0.134 0.000 1.069 50 F CA -1.157 56.928 58.000 0.142 0.000 0.953 50 F CB 2.065 41.228 39.000 0.273 0.000 1.322 50 F HN -0.016 nan 8.300 nan 0.000 0.479 51 V N 2.465 122.546 119.914 0.279 0.000 2.709 51 V HA 0.493 4.613 4.120 0.000 0.000 0.308 51 V C -1.135 175.019 176.094 0.100 0.000 1.062 51 V CA -0.744 61.605 62.300 0.082 0.000 0.901 51 V CB 2.239 34.019 31.823 -0.071 0.000 1.003 51 V HN 0.442 nan 8.190 nan 0.000 0.425 52 L N 4.829 126.056 121.223 0.007 0.000 2.294 52 L HA 0.446 4.786 4.340 0.000 0.000 0.283 52 L C -0.822 175.927 176.870 -0.203 0.000 1.015 52 L CA -0.228 54.535 54.840 -0.130 0.000 0.831 52 L CB 0.997 42.926 42.059 -0.218 0.000 1.217 52 L HN 0.635 nan 8.230 nan 0.000 0.420 53 Y N 3.436 123.539 120.300 -0.327 0.000 2.518 53 Y HA 0.365 4.915 4.550 -0.000 0.000 0.344 53 Y C -0.178 175.499 175.900 -0.371 0.000 0.982 53 Y CA -0.469 57.459 58.100 -0.286 0.000 1.234 53 Y CB 0.542 38.883 38.460 -0.197 0.000 1.114 53 Y HN 0.571 nan 8.280 nan 0.000 0.515 54 E N 5.065 124.897 120.200 -0.613 0.000 2.073 54 E HA 0.603 4.953 4.350 0.000 0.000 0.269 54 E C -1.007 175.350 176.600 -0.406 0.000 0.917 54 E CA -0.699 55.370 56.400 -0.551 0.000 0.757 54 E CB 1.021 30.481 29.700 -0.401 0.000 1.111 54 E HN 0.643 nan 8.360 nan 0.000 0.410 55 A N 3.820 126.354 122.820 -0.478 0.000 2.318 55 A HA 0.640 4.960 4.320 0.000 0.000 0.317 55 A C -1.444 175.911 177.584 -0.381 0.000 1.159 55 A CA -0.434 51.401 52.037 -0.336 0.000 0.799 55 A CB 0.468 19.278 19.000 -0.316 0.000 1.194 55 A HN 0.547 nan 8.150 nan 0.000 0.479 56 Y N 0.660 120.980 120.300 0.034 0.000 2.570 56 Y HA 0.448 4.998 4.550 -0.000 0.000 0.345 56 Y C 1.215 177.156 175.900 0.069 0.000 1.014 56 Y CA -0.801 57.331 58.100 0.055 0.000 1.063 56 Y CB 2.095 40.589 38.460 0.056 0.000 1.272 56 Y HN 0.712 nan 8.280 nan 0.000 0.477 57 K N 0.528 121.056 120.400 0.213 0.000 2.097 57 K HA -0.040 4.280 4.320 0.000 0.000 0.206 57 K C 0.215 176.897 176.600 0.137 0.000 1.049 57 K CA 1.718 58.090 56.287 0.141 0.000 0.933 57 K CB -0.180 32.380 32.500 0.100 0.000 0.717 57 K HN 0.807 nan 8.250 nan 0.000 0.442 58 T N -4.296 110.328 114.554 0.117 0.000 2.864 58 T HA 0.355 4.705 4.350 0.000 0.000 0.299 58 T C 0.629 175.224 174.700 -0.175 0.000 1.166 58 T CA -0.906 61.203 62.100 0.016 0.000 1.007 58 T CB 1.547 70.395 68.868 -0.033 0.000 1.219 58 T HN 0.086 nan 8.240 nan 0.000 0.506 59 R N 0.603 120.865 120.500 -0.396 0.000 2.105 59 R HA -0.096 4.244 4.340 0.000 0.000 0.239 59 R C 2.260 178.226 176.300 -0.558 0.000 1.135 59 R CA 1.821 57.357 56.100 -0.940 0.000 0.967 59 R CB -0.287 29.585 30.300 -0.713 0.000 0.861 59 R HN 0.778 nan 8.270 nan 0.000 0.442 60 K N 0.271 120.482 120.400 -0.315 0.000 2.032 60 K HA -0.185 4.135 4.320 0.000 0.000 0.209 60 K C 1.324 177.772 176.600 -0.254 0.000 1.048 60 K CA 2.138 58.287 56.287 -0.231 0.000 0.927 60 K CB -0.040 32.376 32.500 -0.139 0.000 0.712 60 K HN 0.209 nan 8.250 nan 0.000 0.441 61 D N 0.295 120.546 120.400 -0.247 0.000 2.117 61 D HA -0.155 4.485 4.640 0.000 0.000 0.197 61 D C 1.823 177.707 176.300 -0.692 0.000 0.987 61 D CA 1.362 55.185 54.000 -0.295 0.000 0.829 61 D CB -0.254 40.505 40.800 -0.069 0.000 0.961 61 D HN 0.383 nan 8.370 nan 0.000 0.460 62 A N 1.287 123.631 122.820 -0.795 0.000 1.902 62 A HA -0.058 4.262 4.320 0.000 0.000 0.217 62 A C 2.359 179.680 177.584 -0.439 0.000 1.181 62 A CA 2.232 53.789 52.037 -0.800 0.000 0.623 62 A CB -0.693 18.047 19.000 -0.433 0.000 0.818 62 A HN 0.244 nan 8.150 nan 0.000 0.443 63 A N -0.093 122.505 122.820 -0.369 0.000 1.902 63 A HA 0.143 4.463 4.320 0.000 0.000 0.217 63 A C 2.512 179.957 177.584 -0.232 0.000 1.181 63 A CA 2.137 54.021 52.037 -0.255 0.000 0.623 63 A CB -1.061 17.809 19.000 -0.217 0.000 0.818 63 A HN 1.109 nan 8.150 nan 0.000 0.443 64 A N -0.834 121.848 122.820 -0.230 0.000 1.940 64 A HA -0.204 4.116 4.320 0.000 0.000 0.219 64 A C 1.966 179.448 177.584 -0.170 0.000 1.176 64 A CA 2.201 54.136 52.037 -0.170 0.000 0.631 64 A CB -0.915 18.006 19.000 -0.131 0.000 0.814 64 A HN 0.803 nan 8.150 nan 0.000 0.446 65 H N 0.265 119.141 119.070 -0.323 0.000 2.353 65 H HA -0.092 4.464 4.556 -0.000 0.000 0.298 65 H C 1.687 176.794 175.328 -0.369 0.000 1.103 65 H CA 2.254 58.135 56.048 -0.279 0.000 1.293 65 H CB -0.130 29.477 29.762 -0.259 0.000 1.372 65 H HN 0.436 nan 8.280 nan 0.000 0.501 66 K N -0.037 120.006 120.400 -0.596 0.000 2.504 66 K HA -0.048 4.272 4.320 0.000 0.000 0.195 66 K C 1.148 177.552 176.600 -0.326 0.000 1.036 66 K CA 0.976 56.755 56.287 -0.846 0.000 0.984 66 K CB 0.233 32.376 32.500 -0.595 0.000 0.788 66 K HN 0.587 nan 8.250 nan 0.000 0.488 67 E N 0.507 120.567 120.200 -0.233 0.000 2.481 67 E HA -0.024 4.326 4.350 0.000 0.000 0.198 67 E C 0.129 176.665 176.600 -0.108 0.000 1.027 67 E CA -0.013 56.319 56.400 -0.115 0.000 0.900 67 E CB 0.583 30.225 29.700 -0.097 0.000 0.993 67 E HN 0.220 nan 8.360 nan 0.000 0.482 68 T N -1.834 112.603 114.554 -0.196 0.000 2.918 68 T HA 0.347 4.697 4.350 0.000 0.000 0.302 68 T C 1.355 175.949 174.700 -0.178 0.000 1.045 68 T CA -0.039 61.921 62.100 -0.233 0.000 1.114 68 T CB 1.835 70.397 68.868 -0.510 0.000 0.965 68 T HN 0.003 nan 8.240 nan 0.000 0.540 69 A N 2.437 125.208 122.820 -0.082 0.000 1.892 69 A HA -0.206 4.114 4.320 0.000 0.000 0.218 69 A C 2.276 179.855 177.584 -0.008 0.000 1.188 69 A CA 2.015 54.042 52.037 -0.017 0.000 0.631 69 A CB -1.350 17.671 19.000 0.034 0.000 0.822 69 A HN 1.106 nan 8.150 nan 0.000 0.447 70 H N -2.919 116.166 119.070 0.024 0.000 2.387 70 H HA -0.192 4.364 4.556 0.000 0.000 0.299 70 H C 2.091 177.464 175.328 0.075 0.000 1.090 70 H CA 1.707 57.776 56.048 0.034 0.000 1.332 70 H CB -1.011 28.755 29.762 0.006 0.000 1.386 70 H HN 0.589 nan 8.280 nan 0.000 0.516 71 Y N 2.316 122.345 120.300 -0.451 0.000 2.114 71 Y HA -0.149 4.401 4.550 -0.000 0.000 0.284 71 Y C 2.682 178.584 175.900 0.003 0.000 1.143 71 Y CA 1.518 59.469 58.100 -0.249 0.000 1.135 71 Y CB -0.593 37.494 38.460 -0.622 0.000 0.980 71 Y HN 0.077 nan 8.280 nan 0.000 0.499 72 L N -0.784 120.350 121.223 -0.147 0.000 2.083 72 L HA -0.248 4.092 4.340 0.000 0.000 0.209 72 L C 2.362 179.134 176.870 -0.163 0.000 1.083 72 L CA 1.811 56.540 54.840 -0.185 0.000 0.752 72 L CB -1.024 41.009 42.059 -0.044 0.000 0.899 72 L HN 0.237 nan 8.230 nan 0.000 0.433 73 T N -1.243 113.270 114.554 -0.068 0.000 2.674 73 T HA -0.252 4.098 4.350 0.000 0.000 0.265 73 T C 1.359 176.033 174.700 -0.044 0.000 1.039 73 T CA 1.663 63.740 62.100 -0.037 0.000 1.150 73 T CB -0.383 68.504 68.868 0.031 0.000 0.864 73 T HN 0.509 nan 8.240 nan 0.000 0.427 74 W N 2.501 123.691 121.300 -0.184 0.000 2.333 74 W HA -0.136 4.524 4.660 0.000 0.000 0.316 74 W C 2.593 178.949 176.519 -0.271 0.000 1.215 74 W CA 1.424 58.658 57.345 -0.184 0.000 1.278 74 W CB -0.322 29.082 29.460 -0.094 0.000 1.154 74 W HN 0.023 nan 8.180 nan 0.000 0.486 75 R N 0.319 120.660 120.500 -0.266 0.000 2.096 75 R HA -0.219 4.121 4.340 0.000 0.000 0.240 75 R C 1.720 177.745 176.300 -0.458 0.000 1.139 75 R CA 2.419 58.232 56.100 -0.478 0.000 0.952 75 R CB -0.842 29.146 30.300 -0.520 0.000 0.854 75 R HN 0.147 nan 8.270 nan 0.000 0.436 76 D N -0.720 119.473 120.400 -0.345 0.000 2.178 76 D HA -0.086 4.554 4.640 0.000 0.000 0.202 76 D C 1.753 177.808 176.300 -0.407 0.000 0.974 76 D CA 1.445 55.263 54.000 -0.304 0.000 0.841 76 D CB -0.325 40.353 40.800 -0.202 0.000 0.953 76 D HN 0.279 nan 8.370 nan 0.000 0.478 77 T N 0.334 114.603 114.554 -0.476 0.000 2.777 77 T HA -0.082 4.268 4.350 0.000 0.000 0.266 77 T C 2.009 175.981 174.700 -1.214 0.000 1.040 77 T CA 1.383 63.104 62.100 -0.633 0.000 1.141 77 T CB -0.059 68.553 68.868 -0.427 0.000 0.868 77 T HN 0.178 nan 8.240 nan 0.000 0.444 78 V N -0.234 119.014 119.914 -1.110 0.000 3.649 78 V HA 0.521 4.641 4.120 0.000 0.000 0.275 78 V C 2.345 177.993 176.094 -0.743 0.000 1.281 78 V CA 0.474 62.121 62.300 -1.089 0.000 1.143 78 V CB -1.165 30.244 31.823 -0.690 0.000 0.892 78 V HN 0.353 nan 8.190 nan 0.000 0.441 79 A N 0.998 123.429 122.820 -0.648 0.000 1.908 79 A HA -0.207 4.113 4.320 0.000 0.000 0.218 79 A C 1.770 179.197 177.584 -0.263 0.000 1.181 79 A CA 2.239 54.051 52.037 -0.375 0.000 0.627 79 A CB -0.638 18.183 19.000 -0.298 0.000 0.818 79 A HN 0.561 nan 8.150 nan 0.000 0.445 80 D N -1.750 118.451 120.400 -0.333 0.000 2.328 80 D HA 0.067 4.707 4.640 0.000 0.000 0.226 80 D C -0.015 176.373 176.300 0.147 0.000 1.066 80 D CA 0.067 54.008 54.000 -0.099 0.000 0.861 80 D CB 0.063 40.831 40.800 -0.053 0.000 0.912 80 D HN 0.511 nan 8.370 nan 0.000 0.521 84 E N 0.398 120.618 120.200 0.033 0.000 2.446 84 E HA 0.624 4.974 4.350 0.000 0.000 0.276 84 E C -3.091 173.537 176.600 0.047 0.000 0.969 84 E CA -2.214 54.208 56.400 0.036 0.000 0.800 84 E CB 0.800 30.521 29.700 0.036 0.000 1.341 84 E HN 0.012 nan 8.360 nan 0.000 0.460 85 P HA 0.099 nan 4.420 nan 0.000 0.268 85 P C -0.707 176.651 177.300 0.096 0.000 1.204 85 P CA -0.059 63.079 63.100 0.062 0.000 0.768 85 P CB 0.427 32.160 31.700 0.055 0.000 0.842 86 R N 2.671 123.247 120.500 0.126 0.000 2.623 86 R HA 0.171 4.511 4.340 0.000 0.000 0.271 86 R C 0.287 176.703 176.300 0.192 0.000 1.043 86 R CA 0.168 56.382 56.100 0.190 0.000 1.083 86 R CB 0.358 30.811 30.300 0.254 0.000 0.974 86 R HN 0.353 nan 8.270 nan 0.000 0.436 87 K N 1.193 121.736 120.400 0.238 0.000 2.345 87 K HA 0.346 4.666 4.320 0.000 0.000 0.255 87 K C -0.269 176.514 176.600 0.305 0.000 0.934 87 K CA -0.629 55.796 56.287 0.230 0.000 0.801 87 K CB 2.416 35.025 32.500 0.181 0.000 1.137 87 K HN 0.795 nan 8.250 nan 0.000 0.424 88 G N 1.005 109.943 108.800 0.230 0.000 2.416 88 G HA2 0.531 4.491 3.960 0.000 0.000 0.324 88 G HA3 0.531 4.491 3.960 0.000 0.000 0.324 88 G C -0.900 174.112 174.900 0.185 0.000 1.194 88 G CA -0.447 44.777 45.100 0.208 0.000 0.922 88 G HN 0.231 nan 8.290 nan 0.000 0.467 89 V N 3.550 123.595 119.914 0.218 0.000 2.487 89 V HA 0.425 4.546 4.120 0.000 0.000 0.298 89 V C -0.041 176.078 176.094 0.042 0.000 1.028 89 V CA -0.661 61.724 62.300 0.141 0.000 0.860 89 V CB 1.562 33.536 31.823 0.253 0.000 0.991 89 V HN 0.647 nan 8.190 nan 0.000 0.427 90 I N 4.837 125.305 120.570 -0.171 0.000 2.385 90 I HA 0.511 4.681 4.170 0.000 0.000 0.294 90 I C -0.899 174.929 176.117 -0.483 0.000 0.988 90 I CA -0.335 60.808 61.300 -0.262 0.000 1.265 90 I CB 1.094 38.956 38.000 -0.230 0.000 1.388 90 I HN 0.518 nan 8.210 nan 0.000 0.480 91 Y N 2.637 122.776 120.300 -0.269 0.000 2.545 91 Y HA 0.637 5.187 4.550 -0.000 0.000 0.348 91 Y C 0.517 176.275 175.900 -0.237 0.000 1.002 91 Y CA -0.936 57.056 58.100 -0.179 0.000 1.039 91 Y CB 2.165 40.565 38.460 -0.101 0.000 1.271 91 Y HN 0.530 nan 8.280 nan 0.000 0.467 92 G N -0.097 108.717 108.800 0.023 0.000 2.371 92 G HA2 0.491 4.451 3.960 0.000 0.000 0.326 92 G HA3 0.491 4.451 3.960 0.000 0.000 0.326 92 G C -0.475 174.447 174.900 0.037 0.000 1.127 92 G CA -0.786 44.311 45.100 -0.004 0.000 0.885 92 G HN 0.866 nan 8.290 nan 0.000 0.477 93 G N 0.806 109.622 108.800 0.026 0.000 2.338 93 G HA2 0.410 4.370 3.960 0.000 0.000 0.295 93 G HA3 0.410 4.370 3.960 0.000 0.000 0.295 93 G C 0.868 175.773 174.900 0.009 0.000 1.132 93 G CA -0.528 44.596 45.100 0.041 0.000 0.922 93 G HN 0.537 nan 8.290 nan 0.000 0.427 94 L N 1.776 122.968 121.223 -0.051 0.000 2.127 94 L HA 0.213 4.553 4.340 0.000 0.000 0.203 94 L C -0.022 176.470 176.870 -0.629 0.000 1.080 94 L CA 0.652 55.315 54.840 -0.294 0.000 0.768 94 L CB -0.144 41.729 42.059 -0.310 0.000 0.924 94 L HN 0.445 nan 8.230 nan 0.000 0.444 95 Y N -0.408 119.951 120.300 0.099 0.000 2.504 95 Y HA 0.444 4.994 4.550 -0.000 0.000 0.344 95 Y C -1.915 174.009 175.900 0.040 0.000 1.023 95 Y CA -2.912 55.214 58.100 0.044 0.000 1.020 95 Y CB 0.116 38.590 38.460 0.024 0.000 1.282 95 Y HN -0.103 nan 8.280 nan 0.000 0.454 96 P HA 0.200 nan 4.420 nan 0.000 0.270 96 P C -0.307 176.997 177.300 0.006 0.000 1.223 96 P CA -0.187 62.985 63.100 0.119 0.000 0.785 96 P CB 1.312 33.052 31.700 0.067 0.000 0.923 97 T N 0.000 114.502 114.554 -0.087 0.000 3.816 97 T HA 0.000 4.350 4.350 0.000 0.000 0.228 97 T CA 0.000 61.823 62.100 -0.461 0.000 1.349 97 T CB 0.000 68.616 68.868 -0.420 0.000 0.612 97 T HN 0.000 nan 8.240 nan 0.000 0.658