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 1go3_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIGKKILGER YVTVSEAAEI MYNRAQIGEL SYEQGCALDY LQKFAKLDKE DATA SEQUENCE EAKKLVEELI SLGIDEKTAV KIADILPEDL DDLRAIYYKR ELPENAEEIL DATA SEQUENCE EIVRKYI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 I N 2.739 123.302 120.570 -0.012 0.000 2.294 2 I HA 0.558 4.729 4.170 0.000 0.000 0.295 2 I C 1.095 177.205 176.117 -0.013 0.000 1.098 2 I CA 1.365 62.657 61.300 -0.013 0.000 1.277 2 I CB -0.896 37.095 38.000 -0.016 0.000 1.434 2 I HN 0.993 nan 8.210 nan 0.000 0.498 3 G N 7.355 116.149 108.800 -0.011 0.000 2.741 3 G HA2 -0.225 3.735 3.960 0.000 0.000 0.222 3 G HA3 -0.225 3.735 3.960 0.000 0.000 0.222 3 G C 0.663 175.557 174.900 -0.009 0.000 1.364 3 G CA -0.457 44.637 45.100 -0.010 0.000 0.866 3 G HN 0.482 nan 8.290 nan 0.000 0.555 4 K N 0.360 120.755 120.400 -0.009 0.000 2.284 4 K HA 0.178 4.498 4.320 0.000 0.000 0.198 4 K C 1.121 177.716 176.600 -0.009 0.000 1.048 4 K CA 1.420 57.702 56.287 -0.008 0.000 0.987 4 K CB 0.402 32.899 32.500 -0.006 0.000 0.800 4 K HN 0.741 nan 8.250 nan 0.000 0.486 5 K N 0.337 120.731 120.400 -0.010 0.000 2.622 5 K HA 0.164 4.485 4.320 0.000 0.000 0.273 5 K C -1.591 175.000 176.600 -0.014 0.000 0.957 5 K CA -0.478 55.802 56.287 -0.011 0.000 0.861 5 K CB 1.185 33.679 32.500 -0.009 0.000 1.405 5 K HN -0.239 nan 8.250 nan 0.000 0.406 6 I N 6.210 126.770 120.570 -0.017 0.000 2.301 6 I HA 0.102 4.272 4.170 0.000 0.000 0.292 6 I C 1.423 177.528 176.117 -0.020 0.000 1.046 6 I CA -0.120 61.166 61.300 -0.022 0.000 1.282 6 I CB 0.551 38.534 38.000 -0.029 0.000 1.409 6 I HN 0.723 nan 8.210 nan 0.000 0.484 7 L N 5.294 126.506 121.223 -0.019 0.000 2.156 7 L HA 0.149 4.489 4.340 0.000 0.000 0.208 7 L C 1.139 177.999 176.870 -0.017 0.000 1.095 7 L CA 0.566 55.397 54.840 -0.015 0.000 0.770 7 L CB -0.194 41.858 42.059 -0.012 0.000 0.914 7 L HN 0.801 nan 8.230 nan 0.000 0.439 8 G N -0.380 108.405 108.800 -0.025 0.000 2.451 8 G HA2 0.474 4.434 3.960 0.000 0.000 0.292 8 G HA3 0.474 4.434 3.960 0.000 0.000 0.292 8 G C -1.895 172.977 174.900 -0.046 0.000 1.427 8 G CA -0.501 44.581 45.100 -0.029 0.000 0.792 8 G HN 0.130 nan 8.290 nan 0.000 0.498 9 E N -1.156 119.009 120.200 -0.058 0.000 2.433 9 E HA 0.780 5.130 4.350 0.000 0.000 0.278 9 E C -0.910 175.635 176.600 -0.091 0.000 0.976 9 E CA -1.242 55.099 56.400 -0.098 0.000 0.793 9 E CB 2.638 32.240 29.700 -0.163 0.000 1.311 9 E HN 0.603 nan 8.360 nan 0.000 0.460 10 R N 1.563 121.993 120.500 -0.115 0.000 2.522 10 R HA 0.269 4.609 4.340 0.000 0.000 0.283 10 R C -1.761 174.495 176.300 -0.074 0.000 1.074 10 R CA -0.616 55.453 56.100 -0.052 0.000 0.925 10 R CB 1.191 31.488 30.300 -0.005 0.000 1.205 10 R HN 0.628 nan 8.270 nan 0.000 0.436 11 Y N 3.060 123.357 120.300 -0.005 0.000 2.425 11 Y HA 0.224 4.774 4.550 0.000 0.000 0.331 11 Y C 0.661 176.558 175.900 -0.004 0.000 1.157 11 Y CA 0.255 58.351 58.100 -0.007 0.000 1.372 11 Y CB 1.350 39.803 38.460 -0.012 0.000 1.253 11 Y HN 0.355 nan 8.280 nan 0.000 0.536 12 V N -0.130 119.875 119.914 0.152 0.000 2.864 12 V HA 0.677 4.797 4.120 0.000 0.000 0.314 12 V C -0.037 176.109 176.094 0.088 0.000 1.073 12 V CA -1.005 61.349 62.300 0.091 0.000 0.956 12 V CB 1.389 33.244 31.823 0.055 0.000 1.023 12 V HN 0.791 nan 8.190 nan 0.000 0.435 13 T N 0.236 114.824 114.554 0.056 0.000 2.813 13 T HA 0.323 4.673 4.350 0.000 0.000 0.297 13 T C 1.142 175.875 174.700 0.056 0.000 1.036 13 T CA 0.199 62.324 62.100 0.042 0.000 1.044 13 T CB 1.303 70.177 68.868 0.010 0.000 0.993 13 T HN 0.706 nan 8.240 nan 0.000 0.535 14 V N 1.749 121.701 119.914 0.063 0.000 2.407 14 V HA -0.167 3.953 4.120 0.000 0.000 0.248 14 V C 2.969 179.095 176.094 0.053 0.000 1.055 14 V CA 2.223 64.573 62.300 0.084 0.000 1.049 14 V CB -1.140 30.742 31.823 0.097 0.000 0.662 14 V HN 1.031 nan 8.190 nan 0.000 0.455 15 S N -0.455 115.262 115.700 0.028 0.000 2.359 15 S HA -0.275 4.195 4.470 0.000 0.000 0.224 15 S C 2.014 176.625 174.600 0.019 0.000 1.035 15 S CA 1.967 60.174 58.200 0.012 0.000 1.018 15 S CB -0.254 62.944 63.200 -0.003 0.000 0.876 15 S HN 0.798 nan 8.310 nan 0.000 0.448 16 E N 1.215 121.431 120.200 0.026 0.000 2.072 16 E HA -0.052 4.298 4.350 0.000 0.000 0.190 16 E C 2.110 178.737 176.600 0.043 0.000 0.982 16 E CA 0.845 57.263 56.400 0.031 0.000 0.803 16 E CB -0.295 29.423 29.700 0.030 0.000 0.755 16 E HN 0.442 nan 8.360 nan 0.000 0.453 17 A N 1.267 124.118 122.820 0.053 0.000 1.940 17 A HA -0.122 4.198 4.320 0.000 0.000 0.219 17 A C 2.404 180.031 177.584 0.073 0.000 1.176 17 A CA 1.785 53.860 52.037 0.064 0.000 0.631 17 A CB -0.806 18.241 19.000 0.078 0.000 0.814 17 A HN 0.437 nan 8.150 nan 0.000 0.446 18 A N -0.688 122.174 122.820 0.070 0.000 1.902 18 A HA -0.112 4.209 4.320 0.000 0.000 0.217 18 A C 2.094 179.733 177.584 0.092 0.000 1.181 18 A CA 2.101 54.182 52.037 0.074 0.000 0.623 18 A CB -0.696 18.329 19.000 0.042 0.000 0.818 18 A HN 0.549 nan 8.150 nan 0.000 0.443 19 E N -0.171 120.070 120.200 0.068 0.000 2.107 19 E HA -0.079 4.271 4.350 0.000 0.000 0.191 19 E C 1.850 178.532 176.600 0.137 0.000 0.982 19 E CA 1.019 57.471 56.400 0.087 0.000 0.809 19 E CB -0.494 29.226 29.700 0.033 0.000 0.756 19 E HN 0.685 nan 8.360 nan 0.000 0.459 20 I N 0.099 120.725 120.570 0.093 0.000 2.252 20 I HA -0.204 3.966 4.170 0.000 0.000 0.245 20 I C 2.688 178.852 176.117 0.079 0.000 1.102 20 I CA 1.177 62.523 61.300 0.077 0.000 1.385 20 I CB -0.302 37.729 38.000 0.051 0.000 1.064 20 I HN 0.296 nan 8.210 nan 0.000 0.414 21 M N -0.529 119.123 119.600 0.087 0.000 2.254 21 M HA -0.186 4.294 4.480 0.000 0.000 0.265 21 M C 2.331 178.677 176.300 0.077 0.000 1.066 21 M CA 1.595 56.937 55.300 0.069 0.000 1.123 21 M CB -1.124 31.519 32.600 0.071 0.000 1.388 21 M HN 0.255 nan 8.290 nan 0.000 0.425 22 Y N 1.873 122.180 120.300 0.011 0.000 2.181 22 Y HA -0.227 4.323 4.550 0.000 0.000 0.288 22 Y C 2.002 177.906 175.900 0.006 0.000 1.146 22 Y CA 1.763 59.867 58.100 0.007 0.000 1.164 22 Y CB -0.348 38.116 38.460 0.006 0.000 0.982 22 Y HN 0.288 nan 8.280 nan 0.000 0.515 23 N N 0.464 119.200 118.700 0.059 0.000 2.166 23 N HA -0.183 4.557 4.740 0.000 0.000 0.186 23 N C 1.918 177.376 175.510 -0.086 0.000 1.019 23 N CA 1.453 54.489 53.050 -0.024 0.000 0.856 23 N CB -0.487 38.040 38.487 0.068 0.000 0.993 23 N HN 0.284 nan 8.380 nan 0.000 0.426 24 R N 1.469 121.939 120.500 -0.050 0.000 2.096 24 R HA 0.070 4.410 4.340 0.000 0.000 0.235 24 R C 1.792 178.041 176.300 -0.085 0.000 1.127 24 R CA 1.502 57.572 56.100 -0.049 0.000 0.968 24 R CB -0.814 29.473 30.300 -0.021 0.000 0.861 24 R HN 0.167 nan 8.270 nan 0.000 0.440 25 A N 0.150 122.893 122.820 -0.128 0.000 2.121 25 A HA -0.079 4.241 4.320 0.000 0.000 0.218 25 A C 1.562 179.035 177.584 -0.185 0.000 1.154 25 A CA 1.018 52.968 52.037 -0.145 0.000 0.679 25 A CB -0.248 18.657 19.000 -0.158 0.000 0.795 25 A HN 0.365 nan 8.150 nan 0.000 0.458 26 Q N -0.407 119.251 119.800 -0.238 0.000 2.389 26 Q HA 0.055 4.395 4.340 0.000 0.000 0.204 26 Q C 1.779 177.714 176.000 -0.108 0.000 0.944 26 Q CA 1.170 56.850 55.803 -0.206 0.000 0.908 26 Q CB -0.303 28.287 28.738 -0.248 0.000 1.002 26 Q HN 0.984 nan 8.270 nan 0.000 0.493 27 I N -4.220 116.299 120.570 -0.084 0.000 3.968 27 I HA 0.465 4.635 4.170 0.000 0.000 0.328 27 I C 0.595 176.688 176.117 -0.040 0.000 1.290 27 I CA 0.156 61.426 61.300 -0.051 0.000 1.163 27 I CB 0.675 38.652 38.000 -0.037 0.000 1.024 27 I HN -0.068 nan 8.210 nan 0.000 0.413 28 G N 1.150 109.922 108.800 -0.046 0.000 2.387 28 G HA2 0.153 4.114 3.960 0.000 0.000 0.294 28 G HA3 0.153 4.114 3.960 0.000 0.000 0.294 28 G C -1.802 173.079 174.900 -0.032 0.000 1.509 28 G CA -0.725 44.355 45.100 -0.032 0.000 0.806 28 G HN 0.204 nan 8.290 nan 0.000 0.546 29 E N -0.034 120.154 120.200 -0.021 0.000 2.414 29 E HA 0.282 4.632 4.350 0.000 0.000 0.263 29 E C 0.115 176.709 176.600 -0.010 0.000 1.000 29 E CA -0.211 56.181 56.400 -0.014 0.000 0.914 29 E CB 0.434 30.132 29.700 -0.003 0.000 0.948 29 E HN 0.355 nan 8.360 nan 0.000 0.444 30 L N 3.266 124.483 121.223 -0.010 0.000 2.399 30 L HA 0.206 4.546 4.340 0.000 0.000 0.266 30 L C 0.835 177.713 176.870 0.013 0.000 1.114 30 L CA -0.690 54.147 54.840 -0.006 0.000 0.804 30 L CB 1.311 43.359 42.059 -0.019 0.000 1.146 30 L HN 0.639 nan 8.230 nan 0.000 0.451 31 S N 0.520 116.232 115.700 0.019 0.000 2.626 31 S HA 0.002 4.472 4.470 0.000 0.000 0.257 31 S C 0.900 175.542 174.600 0.071 0.000 1.288 31 S CA -0.216 58.016 58.200 0.053 0.000 0.980 31 S CB 0.409 63.639 63.200 0.049 0.000 0.975 31 S HN 0.564 nan 8.310 nan 0.000 0.577 32 Y N 0.956 121.258 120.300 0.003 0.000 2.145 32 Y HA -0.091 4.460 4.550 0.000 0.000 0.286 32 Y C 2.399 178.305 175.900 0.009 0.000 1.145 32 Y CA 2.295 60.399 58.100 0.007 0.000 1.148 32 Y CB -0.565 37.898 38.460 0.005 0.000 0.981 32 Y HN 0.862 nan 8.280 nan 0.000 0.507 33 E N -0.450 119.767 120.200 0.028 0.000 2.106 33 E HA -0.247 4.103 4.350 0.000 0.000 0.192 33 E C 2.147 178.697 176.600 -0.083 0.000 0.984 33 E CA 1.287 57.658 56.400 -0.048 0.000 0.806 33 E CB -0.156 29.564 29.700 0.035 0.000 0.750 33 E HN 0.652 nan 8.360 nan 0.000 0.458 34 Q N -0.195 119.577 119.800 -0.047 0.000 2.119 34 Q HA -0.101 4.239 4.340 0.000 0.000 0.201 34 Q C 2.307 178.272 176.000 -0.059 0.000 0.972 34 Q CA 1.193 56.974 55.803 -0.037 0.000 0.847 34 Q CB -0.134 28.593 28.738 -0.017 0.000 0.903 34 Q HN 0.319 nan 8.270 nan 0.000 0.433 35 G N 0.104 108.841 108.800 -0.105 0.000 2.408 35 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 35 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 35 G C 1.447 176.260 174.900 -0.144 0.000 1.150 35 G CA 0.813 45.842 45.100 -0.119 0.000 0.776 35 G HN 0.359 nan 8.290 nan 0.000 0.542 36 C N 0.876 120.028 119.300 -0.246 0.000 2.425 36 C HA 0.184 4.644 4.460 0.000 0.000 0.277 36 C C 3.523 178.496 174.990 -0.027 0.000 1.280 36 C CA 0.795 59.703 59.018 -0.183 0.000 1.744 36 C CB -0.881 26.710 27.740 -0.249 0.000 1.989 36 C HN 0.566 nan 8.230 nan 0.000 0.491 37 A N 0.184 122.989 122.820 -0.025 0.000 1.877 37 A HA -0.151 4.169 4.320 0.000 0.000 0.216 37 A C 2.038 179.689 177.584 0.112 0.000 1.186 37 A CA 1.717 53.783 52.037 0.048 0.000 0.620 37 A CB -0.694 18.314 19.000 0.014 0.000 0.822 37 A HN 0.491 nan 8.150 nan 0.000 0.443 38 L N 0.383 121.642 121.223 0.059 0.000 2.046 38 L HA -0.173 4.167 4.340 0.000 0.000 0.208 38 L C 1.962 178.883 176.870 0.085 0.000 1.077 38 L CA 2.832 57.716 54.840 0.073 0.000 0.747 38 L CB -0.711 41.374 42.059 0.044 0.000 0.896 38 L HN 0.532 nan 8.230 nan 0.000 0.432 39 D N -2.054 118.389 120.400 0.071 0.000 2.097 39 D HA -0.320 4.320 4.640 0.000 0.000 0.195 39 D C 2.154 178.532 176.300 0.130 0.000 0.989 39 D CA 1.701 55.746 54.000 0.075 0.000 0.827 39 D CB -0.337 40.494 40.800 0.052 0.000 0.966 39 D HN 0.498 nan 8.370 nan 0.000 0.456 40 Y N 0.805 121.153 120.300 0.080 0.000 2.097 40 Y HA -0.157 4.393 4.550 0.000 0.000 0.282 40 Y C 2.003 178.036 175.900 0.221 0.000 1.152 40 Y CA 1.640 59.840 58.100 0.165 0.000 1.136 40 Y CB -0.461 38.028 38.460 0.049 0.000 0.975 40 Y HN 0.029 nan 8.280 nan 0.000 0.498 41 L N 0.152 121.469 121.223 0.156 0.000 2.042 41 L HA -0.301 4.039 4.340 0.000 0.000 0.210 41 L C 2.550 179.412 176.870 -0.013 0.000 1.076 41 L CA 1.894 56.773 54.840 0.066 0.000 0.749 41 L CB -0.704 41.444 42.059 0.148 0.000 0.893 41 L HN 0.363 nan 8.230 nan 0.000 0.432 42 Q N -0.203 119.601 119.800 0.006 0.000 2.167 42 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 42 Q C 2.152 178.096 176.000 -0.094 0.000 0.970 42 Q CA 1.173 56.961 55.803 -0.026 0.000 0.855 42 Q CB -0.017 28.723 28.738 0.003 0.000 0.911 42 Q HN 0.477 nan 8.270 nan 0.000 0.438 43 K N -0.272 120.053 120.400 -0.125 0.000 2.167 43 K HA -0.030 4.291 4.320 0.000 0.000 0.203 43 K C 0.994 177.256 176.600 -0.563 0.000 1.052 43 K CA 0.790 56.900 56.287 -0.295 0.000 0.956 43 K CB 0.226 32.568 32.500 -0.264 0.000 0.735 43 K HN 0.095 nan 8.250 nan 0.000 0.451 44 F N 0.438 120.176 119.950 -0.352 0.000 2.664 44 F HA 0.267 4.794 4.527 0.000 0.000 0.303 44 F C 0.517 176.195 175.800 -0.202 0.000 1.092 44 F CA -0.674 57.128 58.000 -0.331 0.000 1.305 44 F CB 0.435 39.084 39.000 -0.585 0.000 1.054 44 F HN -0.184 nan 8.300 nan 0.000 0.565 45 A N 0.714 123.491 122.820 -0.072 0.000 2.347 45 A HA 0.287 4.607 4.320 0.000 0.000 0.287 45 A C 1.032 178.581 177.584 -0.058 0.000 1.199 45 A CA -0.336 51.678 52.037 -0.039 0.000 0.851 45 A CB 0.201 19.180 19.000 -0.035 0.000 1.118 45 A HN 0.410 nan 8.150 nan 0.000 0.525 46 K N 2.022 122.401 120.400 -0.036 0.000 2.374 46 K HA 0.393 4.713 4.320 0.000 0.000 0.196 46 K C -0.506 176.082 176.600 -0.018 0.000 1.023 46 K CA 0.434 56.698 56.287 -0.037 0.000 1.103 46 K CB -0.049 32.437 32.500 -0.024 0.000 0.848 46 K HN 0.690 nan 8.250 nan 0.000 0.528 47 L N 0.263 121.477 121.223 -0.015 0.000 2.720 47 L HA 0.212 4.552 4.340 0.000 0.000 0.261 47 L C -1.146 175.723 176.870 -0.003 0.000 1.046 47 L CA -1.352 53.492 54.840 0.007 0.000 0.886 47 L CB 1.868 43.940 42.059 0.023 0.000 1.493 47 L HN 0.011 nan 8.230 nan 0.000 0.407 48 D N -0.618 119.786 120.400 0.007 0.000 2.411 48 D HA 0.125 4.765 4.640 0.000 0.000 0.251 48 D C 0.658 176.961 176.300 0.005 0.000 1.201 48 D CA -0.568 53.427 54.000 -0.007 0.000 0.996 48 D CB 0.968 41.761 40.800 -0.011 0.000 1.101 48 D HN 0.493 nan 8.370 nan 0.000 0.504 49 K N -0.405 119.994 120.400 -0.001 0.000 2.032 49 K HA -0.283 4.037 4.320 0.000 0.000 0.209 49 K C 1.810 178.423 176.600 0.022 0.000 1.048 49 K CA 1.685 57.978 56.287 0.009 0.000 0.927 49 K CB -0.103 32.403 32.500 0.009 0.000 0.712 49 K HN 0.646 nan 8.250 nan 0.000 0.441 50 E N 0.340 120.556 120.200 0.027 0.000 2.049 50 E HA -0.247 4.103 4.350 0.000 0.000 0.198 50 E C 1.778 178.427 176.600 0.081 0.000 1.007 50 E CA 1.584 58.010 56.400 0.044 0.000 0.809 50 E CB 0.053 29.775 29.700 0.036 0.000 0.749 50 E HN 0.270 nan 8.360 nan 0.000 0.450 51 E N 0.220 120.485 120.200 0.108 0.000 2.077 51 E HA -0.181 4.169 4.350 0.000 0.000 0.193 51 E C 2.003 178.680 176.600 0.128 0.000 0.989 51 E CA 1.073 57.614 56.400 0.235 0.000 0.800 51 E CB -0.422 29.434 29.700 0.259 0.000 0.746 51 E HN 0.426 nan 8.360 nan 0.000 0.452 52 A N 1.763 124.589 122.820 0.010 0.000 1.902 52 A HA -0.209 4.111 4.320 0.000 0.000 0.217 52 A C 2.057 179.595 177.584 -0.076 0.000 1.181 52 A CA 1.696 53.681 52.037 -0.087 0.000 0.623 52 A CB -0.346 18.628 19.000 -0.044 0.000 0.818 52 A HN 0.146 nan 8.150 nan 0.000 0.443 53 K N -0.405 119.991 120.400 -0.008 0.000 2.217 53 K HA -0.059 4.261 4.320 0.000 0.000 0.202 53 K C 2.410 179.026 176.600 0.026 0.000 1.051 53 K CA 1.366 57.657 56.287 0.007 0.000 0.952 53 K CB -0.216 32.298 32.500 0.024 0.000 0.736 53 K HN 0.470 nan 8.250 nan 0.000 0.453 54 K N 1.326 121.772 120.400 0.077 0.000 2.103 54 K HA -0.046 4.274 4.320 0.000 0.000 0.204 54 K C 1.939 178.638 176.600 0.165 0.000 1.052 54 K CA 1.183 57.565 56.287 0.159 0.000 0.945 54 K CB -0.790 31.872 32.500 0.270 0.000 0.722 54 K HN 0.075 nan 8.250 nan 0.000 0.443 55 L N 0.626 121.797 121.223 -0.087 0.000 2.027 55 L HA -0.037 4.303 4.340 0.000 0.000 0.206 55 L C 2.409 179.191 176.870 -0.146 0.000 1.074 55 L CA 1.564 56.157 54.840 -0.411 0.000 0.745 55 L CB -0.370 41.008 42.059 -1.135 0.000 0.898 55 L HN 0.150 nan 8.230 nan 0.000 0.433 56 V N -0.008 119.838 119.914 -0.112 0.000 2.332 56 V HA -0.289 3.831 4.120 0.000 0.000 0.248 56 V C 2.565 178.655 176.094 -0.006 0.000 1.055 56 V CA 2.050 64.320 62.300 -0.051 0.000 1.038 56 V CB -0.696 31.107 31.823 -0.032 0.000 0.651 56 V HN 0.514 nan 8.190 nan 0.000 0.450 57 E N -0.240 119.969 120.200 0.016 0.000 2.077 57 E HA -0.233 4.117 4.350 0.000 0.000 0.193 57 E C 2.285 178.911 176.600 0.043 0.000 0.989 57 E CA 1.378 57.798 56.400 0.034 0.000 0.800 57 E CB -0.128 29.599 29.700 0.045 0.000 0.746 57 E HN 0.685 nan 8.360 nan 0.000 0.452 58 E N 0.645 120.883 120.200 0.064 0.000 2.051 58 E HA -0.181 4.169 4.350 0.000 0.000 0.192 58 E C 2.253 178.885 176.600 0.053 0.000 0.991 58 E CA 0.807 57.252 56.400 0.075 0.000 0.799 58 E CB -0.079 29.701 29.700 0.133 0.000 0.748 58 E HN 0.242 nan 8.360 nan 0.000 0.449 59 L N 0.664 121.909 121.223 0.037 0.000 2.083 59 L HA -0.172 4.168 4.340 0.000 0.000 0.209 59 L C 2.437 179.324 176.870 0.030 0.000 1.083 59 L CA 0.856 55.714 54.840 0.030 0.000 0.752 59 L CB -0.330 41.736 42.059 0.012 0.000 0.899 59 L HN 0.166 nan 8.230 nan 0.000 0.433 60 I N -0.854 119.730 120.570 0.024 0.000 2.394 60 I HA -0.217 3.953 4.170 0.000 0.000 0.251 60 I C 2.421 178.554 176.117 0.027 0.000 1.136 60 I CA 0.851 62.165 61.300 0.024 0.000 1.425 60 I CB -0.196 37.818 38.000 0.023 0.000 1.079 60 I HN 0.159 nan 8.210 nan 0.000 0.425 61 S N 0.861 116.579 115.700 0.030 0.000 2.442 61 S HA -0.021 4.449 4.470 0.000 0.000 0.236 61 S C 1.758 176.374 174.600 0.028 0.000 1.007 61 S CA 0.936 59.154 58.200 0.029 0.000 0.965 61 S CB -0.160 63.060 63.200 0.032 0.000 0.773 61 S HN 0.405 nan 8.310 nan 0.000 0.504 62 L N 0.395 121.636 121.223 0.030 0.000 2.591 62 L HA 0.233 4.573 4.340 0.000 0.000 0.228 62 L C 1.676 178.563 176.870 0.029 0.000 1.133 62 L CA 0.403 55.260 54.840 0.029 0.000 0.880 62 L CB -0.418 41.661 42.059 0.033 0.000 1.033 62 L HN 0.487 nan 8.230 nan 0.000 0.450 63 G N 0.708 109.525 108.800 0.029 0.000 2.157 63 G HA2 -0.246 3.714 3.960 0.000 0.000 0.239 63 G HA3 -0.246 3.714 3.960 0.000 0.000 0.239 63 G C 0.238 175.160 174.900 0.036 0.000 0.982 63 G CA -0.438 44.679 45.100 0.029 0.000 0.650 63 G HN 0.254 nan 8.290 nan 0.000 0.527 64 I N 3.132 123.727 120.570 0.041 0.000 2.471 64 I HA 0.180 4.350 4.170 0.000 0.000 0.286 64 I C 0.946 177.078 176.117 0.024 0.000 1.079 64 I CA -0.502 60.828 61.300 0.050 0.000 1.398 64 I CB 0.493 38.530 38.000 0.061 0.000 1.403 64 I HN 0.366 nan 8.210 nan 0.000 0.530 65 D N 5.795 126.203 120.400 0.014 0.000 2.443 65 D HA -0.127 4.513 4.640 0.000 0.000 0.234 65 D C 0.719 177.003 176.300 -0.026 0.000 1.172 65 D CA -0.168 53.829 54.000 -0.006 0.000 0.878 65 D CB 1.225 42.012 40.800 -0.022 0.000 1.204 65 D HN 0.730 nan 8.370 nan 0.000 0.453 66 E N 1.512 121.706 120.200 -0.011 0.000 2.033 66 E HA -0.309 4.041 4.350 0.000 0.000 0.199 66 E C 1.972 178.521 176.600 -0.085 0.000 1.011 66 E CA 1.480 57.877 56.400 -0.005 0.000 0.815 66 E CB -0.004 29.735 29.700 0.066 0.000 0.755 66 E HN 0.588 nan 8.360 nan 0.000 0.451 67 K N -0.495 119.784 120.400 -0.203 0.000 2.044 67 K HA -0.170 4.151 4.320 0.000 0.000 0.210 67 K C 2.074 178.478 176.600 -0.327 0.000 1.049 67 K CA 2.063 58.051 56.287 -0.500 0.000 0.927 67 K CB -0.176 31.916 32.500 -0.680 0.000 0.713 67 K HN 0.154 nan 8.250 nan 0.000 0.443 68 T N 0.572 114.984 114.554 -0.236 0.000 2.812 68 T HA -0.049 4.301 4.350 0.000 0.000 0.264 68 T C 1.876 176.492 174.700 -0.140 0.000 1.042 68 T CA 1.130 63.095 62.100 -0.224 0.000 1.140 68 T CB -0.251 68.468 68.868 -0.249 0.000 0.870 68 T HN 0.420 nan 8.240 nan 0.000 0.445 69 A N 1.090 123.856 122.820 -0.089 0.000 1.908 69 A HA -0.064 4.256 4.320 0.000 0.000 0.218 69 A C 2.566 180.112 177.584 -0.063 0.000 1.181 69 A CA 1.372 53.379 52.037 -0.050 0.000 0.627 69 A CB -1.029 17.955 19.000 -0.027 0.000 0.818 69 A HN 0.356 nan 8.150 nan 0.000 0.445 70 V N 0.121 119.991 119.914 -0.074 0.000 2.358 70 V HA -0.221 3.899 4.120 0.000 0.000 0.246 70 V C 2.569 178.624 176.094 -0.065 0.000 1.047 70 V CA 2.382 64.649 62.300 -0.056 0.000 1.035 70 V CB -0.591 31.213 31.823 -0.032 0.000 0.658 70 V HN 0.614 nan 8.190 nan 0.000 0.452 71 K N 0.684 121.023 120.400 -0.101 0.000 2.097 71 K HA -0.106 4.215 4.320 0.000 0.000 0.206 71 K C 1.797 178.362 176.600 -0.058 0.000 1.049 71 K CA 1.681 57.915 56.287 -0.087 0.000 0.933 71 K CB -0.555 31.865 32.500 -0.134 0.000 0.717 71 K HN 0.463 nan 8.250 nan 0.000 0.442 72 I N 0.202 120.737 120.570 -0.058 0.000 2.226 72 I HA -0.239 3.931 4.170 0.000 0.000 0.245 72 I C 2.202 178.293 176.117 -0.042 0.000 1.100 72 I CA 1.204 62.487 61.300 -0.028 0.000 1.374 72 I CB -0.405 37.592 38.000 -0.005 0.000 1.057 72 I HN 0.226 nan 8.210 nan 0.000 0.413 73 A N 0.296 123.076 122.820 -0.068 0.000 1.969 73 A HA -0.201 4.119 4.320 0.000 0.000 0.218 73 A C 1.895 179.443 177.584 -0.060 0.000 1.169 73 A CA 1.776 53.753 52.037 -0.101 0.000 0.635 73 A CB -0.428 18.499 19.000 -0.121 0.000 0.810 73 A HN 0.328 nan 8.150 nan 0.000 0.445 74 D N -0.091 120.292 120.400 -0.029 0.000 2.123 74 D HA -0.071 4.569 4.640 0.000 0.000 0.200 74 D C 1.854 178.165 176.300 0.019 0.000 0.976 74 D CA 0.929 54.932 54.000 0.004 0.000 0.831 74 D CB -0.130 40.682 40.800 0.020 0.000 0.974 74 D HN 0.351 nan 8.370 nan 0.000 0.469 75 I N 0.154 120.730 120.570 0.011 0.000 2.400 75 I HA -0.017 4.153 4.170 0.000 0.000 0.248 75 I C 0.915 177.044 176.117 0.020 0.000 1.109 75 I CA 0.427 61.742 61.300 0.025 0.000 1.425 75 I CB -0.409 37.602 38.000 0.020 0.000 1.094 75 I HN 0.091 nan 8.210 nan 0.000 0.425 76 L N 2.054 123.280 121.223 0.005 0.000 3.573 76 L HA -0.116 4.224 4.340 0.000 0.000 0.578 76 L C -2.058 174.825 176.870 0.023 0.000 1.299 76 L CA -0.632 54.212 54.840 0.007 0.000 0.914 76 L CB -1.664 40.399 42.059 0.007 0.000 1.563 76 L HN 0.203 nan 8.230 nan 0.000 0.860 77 P HA -0.004 nan 4.420 nan 0.000 0.266 77 P C 0.276 177.597 177.300 0.035 0.000 1.195 77 P CA 0.381 63.504 63.100 0.038 0.000 0.768 77 P CB 0.675 32.407 31.700 0.053 0.000 0.838 78 E N 0.907 121.126 120.200 0.032 0.000 2.473 78 E HA 0.069 4.419 4.350 0.000 0.000 0.204 78 E C -0.100 176.515 176.600 0.024 0.000 0.994 78 E CA 0.074 56.490 56.400 0.028 0.000 0.945 78 E CB 0.269 29.983 29.700 0.023 0.000 0.990 78 E HN 0.609 nan 8.360 nan 0.000 0.493 79 D N -1.460 118.956 120.400 0.026 0.000 2.692 79 D HA 0.110 4.750 4.640 0.000 0.000 0.303 79 D C 0.569 176.883 176.300 0.022 0.000 1.278 79 D CA -0.777 53.235 54.000 0.020 0.000 0.852 79 D CB 0.308 41.119 40.800 0.018 0.000 1.375 79 D HN -0.166 nan 8.370 nan 0.000 0.453 80 L N -0.200 121.031 121.223 0.013 0.000 2.079 80 L HA -0.136 4.204 4.340 0.000 0.000 0.210 80 L C 1.281 178.164 176.870 0.022 0.000 1.081 80 L CA 1.599 56.444 54.840 0.008 0.000 0.752 80 L CB -0.461 41.596 42.059 -0.003 0.000 0.896 80 L HN 0.442 nan 8.230 nan 0.000 0.433 81 D N -0.008 120.407 120.400 0.026 0.000 2.144 81 D HA -0.177 4.463 4.640 0.000 0.000 0.199 81 D C 1.789 178.119 176.300 0.049 0.000 0.984 81 D CA 1.172 55.193 54.000 0.036 0.000 0.834 81 D CB -0.202 40.615 40.800 0.030 0.000 0.955 81 D HN 0.322 nan 8.370 nan 0.000 0.465 82 D N 0.254 120.682 120.400 0.047 0.000 2.144 82 D HA -0.081 4.559 4.640 0.000 0.000 0.199 82 D C 2.348 178.698 176.300 0.083 0.000 0.984 82 D CA 0.322 54.355 54.000 0.055 0.000 0.834 82 D CB -0.222 40.606 40.800 0.047 0.000 0.955 82 D HN 0.251 nan 8.370 nan 0.000 0.465 83 L N 0.408 121.686 121.223 0.092 0.000 2.141 83 L HA -0.085 4.255 4.340 0.000 0.000 0.209 83 L C 2.551 179.546 176.870 0.208 0.000 1.094 83 L CA 0.861 55.795 54.840 0.158 0.000 0.763 83 L CB -0.157 41.950 42.059 0.081 0.000 0.908 83 L HN -0.056 nan 8.230 nan 0.000 0.437 84 R N -0.166 120.408 120.500 0.124 0.000 2.115 84 R HA -0.110 4.230 4.340 0.000 0.000 0.230 84 R C 2.376 178.775 176.300 0.166 0.000 1.111 84 R CA 1.179 57.358 56.100 0.132 0.000 0.976 84 R CB -0.367 29.981 30.300 0.080 0.000 0.870 84 R HN 0.335 nan 8.270 nan 0.000 0.445 85 A N 1.165 124.063 122.820 0.129 0.000 1.930 85 A HA -0.096 4.224 4.320 0.000 0.000 0.217 85 A C 2.097 179.741 177.584 0.100 0.000 1.175 85 A CA 1.033 53.132 52.037 0.104 0.000 0.627 85 A CB -0.300 18.734 19.000 0.057 0.000 0.815 85 A HN 0.148 nan 8.150 nan 0.000 0.443 86 I N -2.258 118.378 120.570 0.109 0.000 2.233 86 I HA -0.168 4.002 4.170 0.000 0.000 0.243 86 I C 0.615 176.724 176.117 -0.014 0.000 1.093 86 I CA 0.817 62.134 61.300 0.028 0.000 1.380 86 I CB -0.251 37.759 38.000 0.018 0.000 1.067 86 I HN 0.287 nan 8.210 nan 0.000 0.413 87 Y N 0.903 121.236 120.300 0.056 0.000 2.830 87 Y HA 0.075 4.625 4.550 0.000 0.000 0.371 87 Y C 0.021 175.975 175.900 0.091 0.000 1.246 87 Y CA -0.653 57.479 58.100 0.053 0.000 1.890 87 Y CB -1.146 37.328 38.460 0.023 0.000 1.995 87 Y HN 0.059 nan 8.280 nan 0.000 0.430 88 Y N 2.991 123.318 120.300 0.044 0.000 2.526 88 Y HA 0.082 4.632 4.550 0.000 0.000 0.330 88 Y C 0.847 176.766 175.900 0.032 0.000 1.156 88 Y CA -0.704 57.415 58.100 0.031 0.000 1.419 88 Y CB 0.441 38.900 38.460 -0.002 0.000 1.250 88 Y HN 0.369 nan 8.280 nan 0.000 0.540 89 K N 3.142 123.262 120.400 -0.467 0.000 3.048 89 K HA -0.277 4.043 4.320 0.000 0.000 0.274 89 K C -0.644 175.880 176.600 -0.127 0.000 1.098 89 K CA 1.050 57.106 56.287 -0.386 0.000 0.807 89 K CB -1.328 30.863 32.500 -0.515 0.000 1.217 89 K HN 0.821 nan 8.250 nan 0.000 0.477 90 R N 0.020 120.511 120.500 -0.015 0.000 2.750 90 R HA 0.462 4.802 4.340 0.000 0.000 0.281 90 R C 0.168 176.517 176.300 0.082 0.000 0.972 90 R CA -0.154 55.989 56.100 0.073 0.000 0.912 90 R CB 1.231 31.640 30.300 0.183 0.000 1.187 90 R HN 0.192 nan 8.270 nan 0.000 0.464 91 E N 3.039 123.268 120.200 0.048 0.000 2.338 91 E HA 0.185 4.535 4.350 0.000 0.000 0.272 91 E C 0.077 176.633 176.600 -0.074 0.000 1.029 91 E CA -0.383 56.013 56.400 -0.007 0.000 0.872 91 E CB 0.438 30.127 29.700 -0.017 0.000 1.015 91 E HN 0.451 nan 8.360 nan 0.000 0.417 92 L N 2.716 123.854 121.223 -0.141 0.000 2.529 92 L HA 0.157 4.497 4.340 0.000 0.000 0.287 92 L C -1.786 174.889 176.870 -0.325 0.000 1.241 92 L CA -1.221 53.427 54.840 -0.320 0.000 0.857 92 L CB 0.530 42.466 42.059 -0.204 0.000 1.113 92 L HN 0.564 nan 8.230 nan 0.000 0.504 93 P HA 0.110 nan 4.420 nan 0.000 0.271 93 P C 0.415 177.619 177.300 -0.159 0.000 1.218 93 P CA -0.021 62.911 63.100 -0.280 0.000 0.780 93 P CB 0.644 32.162 31.700 -0.303 0.000 0.901 94 E N 0.517 120.662 120.200 -0.092 0.000 2.338 94 E HA -0.126 4.224 4.350 0.000 0.000 0.197 94 E C 1.451 178.020 176.600 -0.053 0.000 1.007 94 E CA 1.563 57.926 56.400 -0.061 0.000 0.849 94 E CB -1.476 28.202 29.700 -0.038 0.000 0.774 94 E HN 0.633 nan 8.360 nan 0.000 0.506 95 N N -0.236 118.430 118.700 -0.056 0.000 2.279 95 N HA 0.584 5.324 4.740 0.000 0.000 0.226 95 N C 1.958 177.441 175.510 -0.046 0.000 1.126 95 N CA 0.969 53.998 53.050 -0.036 0.000 0.846 95 N CB -0.199 38.279 38.487 -0.015 0.000 1.050 95 N HN 0.629 nan 8.380 nan 0.000 0.502 96 A N 0.913 123.685 122.820 -0.079 0.000 1.884 96 A HA -0.222 4.098 4.320 0.000 0.000 0.219 96 A C 2.038 179.601 177.584 -0.036 0.000 1.197 96 A CA 1.854 53.840 52.037 -0.084 0.000 0.637 96 A CB -0.265 18.671 19.000 -0.106 0.000 0.827 96 A HN 0.506 nan 8.150 nan 0.000 0.450 97 E N -0.670 119.514 120.200 -0.027 0.000 2.110 97 E HA -0.212 4.138 4.350 0.000 0.000 0.193 97 E C 1.973 178.574 176.600 0.001 0.000 0.988 97 E CA 1.387 57.781 56.400 -0.010 0.000 0.804 97 E CB -0.413 29.281 29.700 -0.010 0.000 0.745 97 E HN 0.885 nan 8.360 nan 0.000 0.458 98 E N 0.552 120.752 120.200 0.001 0.000 2.110 98 E HA -0.148 4.203 4.350 0.000 0.000 0.193 98 E C 2.189 178.803 176.600 0.024 0.000 0.988 98 E CA 0.680 57.087 56.400 0.012 0.000 0.804 98 E CB -0.069 29.638 29.700 0.011 0.000 0.745 98 E HN 0.209 nan 8.360 nan 0.000 0.458 99 I N 0.913 121.496 120.570 0.022 0.000 2.179 99 I HA -0.296 3.874 4.170 0.000 0.000 0.242 99 I C 2.401 178.544 176.117 0.043 0.000 1.088 99 I CA 0.929 62.251 61.300 0.038 0.000 1.357 99 I CB -0.271 37.753 38.000 0.041 0.000 1.051 99 I HN 0.220 nan 8.210 nan 0.000 0.409 100 L N 0.784 122.026 121.223 0.032 0.000 2.083 100 L HA -0.211 4.130 4.340 0.000 0.000 0.209 100 L C 3.155 180.050 176.870 0.041 0.000 1.083 100 L CA 1.783 56.644 54.840 0.035 0.000 0.752 100 L CB -1.270 40.802 42.059 0.023 0.000 0.899 100 L HN 0.354 nan 8.230 nan 0.000 0.433 101 E N 0.973 121.195 120.200 0.036 0.000 2.077 101 E HA -0.202 4.148 4.350 0.000 0.000 0.193 101 E C 1.945 178.580 176.600 0.057 0.000 0.989 101 E CA 1.699 58.121 56.400 0.036 0.000 0.800 101 E CB -0.766 28.949 29.700 0.026 0.000 0.746 101 E HN 0.556 nan 8.360 nan 0.000 0.452 102 I N 0.309 120.923 120.570 0.073 0.000 2.252 102 I HA -0.191 3.979 4.170 0.000 0.000 0.245 102 I C 2.617 178.848 176.117 0.190 0.000 1.102 102 I CA 0.965 62.338 61.300 0.122 0.000 1.385 102 I CB -0.170 37.902 38.000 0.119 0.000 1.064 102 I HN 0.197 nan 8.210 nan 0.000 0.414 103 V N 1.256 121.247 119.914 0.129 0.000 2.295 103 V HA -0.299 3.821 4.120 0.000 0.000 0.246 103 V C 2.907 179.087 176.094 0.144 0.000 1.049 103 V CA 2.509 64.882 62.300 0.122 0.000 1.024 103 V CB -1.188 30.670 31.823 0.059 0.000 0.648 103 V HN 0.558 nan 8.190 nan 0.000 0.447 104 R N 0.243 120.800 120.500 0.095 0.000 2.343 104 R HA 0.052 4.392 4.340 0.000 0.000 0.202 104 R C 1.871 178.211 176.300 0.067 0.000 1.023 104 R CA 1.211 57.353 56.100 0.071 0.000 1.084 104 R CB -0.953 29.374 30.300 0.044 0.000 0.956 104 R HN 0.623 nan 8.270 nan 0.000 0.478 105 K N -0.949 119.514 120.400 0.104 0.000 2.374 105 K HA 0.120 4.440 4.320 0.000 0.000 0.202 105 K C -0.657 175.914 176.600 -0.048 0.000 1.040 105 K CA -0.363 55.945 56.287 0.034 0.000 1.085 105 K CB 0.373 32.891 32.500 0.030 0.000 0.873 105 K HN 0.359 nan 8.250 nan 0.000 0.539 106 Y N 3.210 123.511 120.300 0.002 0.000 2.641 106 Y HA -0.003 4.548 4.550 0.000 0.000 0.338 106 Y C 0.168 176.067 175.900 -0.003 0.000 1.203 106 Y CA 0.234 58.335 58.100 0.000 0.000 1.954 106 Y CB -0.474 37.986 38.460 0.001 0.000 1.960 106 Y HN 0.043 nan 8.280 nan 0.000 0.417 107 I N 0.000 120.382 120.570 -0.314 0.000 2.984 107 I HA 0.000 4.170 4.170 0.000 0.000 0.288 107 I CA 0.000 61.200 61.300 -0.167 0.000 1.566 107 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 107 I HN 0.000 nan 8.210 nan 0.000 0.494