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 2hgq_1_V DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK 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 0.000 176.199 176.300 -0.168 0.000 1.140 1 M CA 0.000 55.246 55.300 -0.090 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.064 0.000 1.302 2 E N 0.227 120.272 120.200 -0.259 0.000 3.045 2 E HA -0.216 4.134 4.350 0.000 0.000 0.350 2 E C -0.179 176.040 176.600 -0.635 0.000 1.445 2 E CA 1.530 57.568 56.400 -0.603 0.000 1.442 2 E CB -1.310 28.158 29.700 -0.386 0.000 1.762 2 E HN 0.994 nan 8.360 nan 0.000 0.524 3 A N 2.803 125.358 122.820 -0.443 0.000 2.412 3 A HA 0.380 4.700 4.320 0.000 0.000 0.334 3 A C 0.037 177.531 177.584 -0.150 0.000 1.419 3 A CA -0.456 51.435 52.037 -0.243 0.000 0.930 3 A CB 0.021 18.927 19.000 -0.156 0.000 1.149 3 A HN 0.240 nan 8.150 nan 0.000 0.515 4 K N 1.825 122.157 120.400 -0.112 0.000 2.378 4 K HA 0.440 4.760 4.320 0.000 0.000 0.288 4 K C -0.077 176.497 176.600 -0.043 0.000 1.057 4 K CA 0.171 56.414 56.287 -0.073 0.000 0.971 4 K CB 1.001 33.465 32.500 -0.060 0.000 0.975 4 K HN 0.493 nan 8.250 nan 0.000 0.475 5 A N 6.035 128.836 122.820 -0.032 0.000 2.644 5 A HA 0.490 4.810 4.320 0.000 0.000 0.343 5 A C -0.495 177.098 177.584 0.015 0.000 1.324 5 A CA -0.675 51.360 52.037 -0.004 0.000 0.846 5 A CB -0.024 18.976 19.000 -0.001 0.000 1.128 5 A HN 0.790 nan 8.150 nan 0.000 0.484 6 I N 0.436 121.016 120.570 0.016 0.000 3.006 6 I HA 0.775 4.945 4.170 0.000 0.000 0.306 6 I C -0.187 175.946 176.117 0.027 0.000 1.250 6 I CA -0.699 60.617 61.300 0.028 0.000 0.996 6 I CB 2.566 40.574 38.000 0.013 0.000 1.261 6 I HN 0.636 nan 8.210 nan 0.000 0.442 7 A N 3.676 126.522 122.820 0.044 0.000 2.597 7 A HA 0.674 4.994 4.320 0.000 0.000 0.292 7 A C -1.035 176.571 177.584 0.037 0.000 1.057 7 A CA -0.697 51.357 52.037 0.028 0.000 0.674 7 A CB 1.977 21.013 19.000 0.061 0.000 1.278 7 A HN 0.586 nan 8.150 nan 0.000 0.416 8 R N -0.467 120.001 120.500 -0.054 0.000 2.502 8 R HA 0.256 4.596 4.340 0.000 0.000 0.188 8 R C -0.145 176.378 176.300 0.373 0.000 1.063 8 R CA -0.372 55.623 56.100 -0.175 0.000 1.174 8 R CB -0.527 29.521 30.300 -0.420 0.000 1.531 8 R HN 0.734 nan 8.270 nan 0.000 0.525 9 Y N 1.446 121.845 120.300 0.166 0.000 3.242 9 Y HA -0.098 4.452 4.550 0.000 0.000 0.332 9 Y C 0.303 176.308 175.900 0.174 0.000 0.929 9 Y CA -0.217 58.047 58.100 0.273 0.000 1.883 9 Y CB -2.054 36.490 38.460 0.139 0.000 2.127 9 Y HN 0.011 nan 8.280 nan 0.000 0.369 10 V N 0.160 120.255 119.914 0.302 0.000 2.326 10 V HA 0.367 4.487 4.120 0.000 0.000 0.281 10 V C 0.893 177.012 176.094 0.041 0.000 1.015 10 V CA -1.425 60.986 62.300 0.185 0.000 0.823 10 V CB 1.734 33.696 31.823 0.231 0.000 1.009 10 V HN 0.438 nan 8.190 nan 0.000 0.436 11 R N 5.140 125.648 120.500 0.013 0.000 3.223 11 R HA -0.061 4.279 4.340 0.000 0.000 0.212 11 R C 0.483 176.697 176.300 -0.144 0.000 1.923 11 R CA 0.639 56.699 56.100 -0.067 0.000 1.614 11 R CB -1.011 29.267 30.300 -0.037 0.000 0.976 11 R HN 0.812 nan 8.270 nan 0.000 0.528 12 I N -1.573 118.845 120.570 -0.253 0.000 4.732 12 I HA 0.247 4.417 4.170 0.000 0.000 0.183 12 I C 0.557 176.532 176.117 -0.237 0.000 0.976 12 I CA -0.377 60.708 61.300 -0.358 0.000 1.451 12 I CB -1.389 36.205 38.000 -0.676 0.000 1.312 12 I HN 0.227 nan 8.210 nan 0.000 0.434 13 S N 0.311 115.874 115.700 -0.229 0.000 2.606 13 S HA 0.343 4.813 4.470 0.000 0.000 0.290 13 S C -2.471 172.045 174.600 -0.140 0.000 1.103 13 S CA -0.807 57.294 58.200 -0.164 0.000 0.870 13 S CB 1.468 64.585 63.200 -0.139 0.000 1.077 13 S HN 0.261 nan 8.310 nan 0.000 0.448 14 P HA -0.202 nan 4.420 nan 0.000 0.216 14 P C 1.237 178.478 177.300 -0.098 0.000 1.057 14 P CA 0.944 63.985 63.100 -0.098 0.000 0.932 14 P CB -0.144 31.504 31.700 -0.085 0.000 0.567 15 R N 0.114 120.561 120.500 -0.087 0.000 2.293 15 R HA -0.278 4.062 4.340 0.000 0.000 0.228 15 R C 2.397 178.635 176.300 -0.102 0.000 1.105 15 R CA 3.030 59.076 56.100 -0.089 0.000 0.860 15 R CB -1.181 29.075 30.300 -0.073 0.000 0.923 15 R HN 0.262 nan 8.270 nan 0.000 0.414 16 K N 0.074 120.418 120.400 -0.094 0.000 2.049 16 K HA -0.231 4.089 4.320 0.000 0.000 0.219 16 K C 2.099 178.636 176.600 -0.105 0.000 1.056 16 K CA 2.140 58.370 56.287 -0.095 0.000 0.946 16 K CB -1.326 31.118 32.500 -0.094 0.000 0.723 16 K HN 0.442 nan 8.250 nan 0.000 0.453 17 V N -0.594 119.250 119.914 -0.116 0.000 2.332 17 V HA -0.236 3.884 4.120 0.000 0.000 0.248 17 V C 2.322 178.347 176.094 -0.115 0.000 1.055 17 V CA 1.950 64.185 62.300 -0.109 0.000 1.038 17 V CB -0.594 31.161 31.823 -0.113 0.000 0.651 17 V HN 0.102 nan 8.190 nan 0.000 0.450 18 R N 0.688 121.101 120.500 -0.144 0.000 2.096 18 R HA -0.051 4.289 4.340 0.000 0.000 0.240 18 R C 2.179 178.306 176.300 -0.289 0.000 1.139 18 R CA 2.167 58.123 56.100 -0.239 0.000 0.952 18 R CB -1.183 28.981 30.300 -0.227 0.000 0.854 18 R HN 0.670 nan 8.270 nan 0.000 0.436 19 L N -0.760 120.349 121.223 -0.191 0.000 1.997 19 L HA -0.273 4.067 4.340 0.000 0.000 0.216 19 L C 2.367 179.166 176.870 -0.118 0.000 1.074 19 L CA 1.830 56.580 54.840 -0.149 0.000 0.763 19 L CB -0.994 41.008 42.059 -0.095 0.000 0.890 19 L HN 0.153 nan 8.230 nan 0.000 0.434 20 V N -0.416 119.446 119.914 -0.086 0.000 2.219 20 V HA -0.311 3.809 4.120 0.000 0.000 0.248 20 V C 2.423 178.508 176.094 -0.015 0.000 1.053 20 V CA 2.274 64.552 62.300 -0.037 0.000 1.009 20 V CB -0.147 31.664 31.823 -0.020 0.000 0.636 20 V HN 0.298 nan 8.190 nan 0.000 0.445 21 V N 0.559 120.459 119.914 -0.023 0.000 2.392 21 V HA -0.274 3.846 4.120 0.000 0.000 0.249 21 V C 2.259 178.454 176.094 0.169 0.000 1.059 21 V CA 2.832 65.189 62.300 0.095 0.000 1.051 21 V CB -0.902 31.037 31.823 0.194 0.000 0.658 21 V HN 0.787 nan 8.190 nan 0.000 0.455 22 D N 0.209 120.515 120.400 -0.158 0.000 2.127 22 D HA -0.227 4.413 4.640 0.000 0.000 0.190 22 D C 2.041 178.415 176.300 0.124 0.000 1.000 22 D CA 2.253 56.185 54.000 -0.113 0.000 0.839 22 D CB -0.479 40.184 40.800 -0.229 0.000 0.955 22 D HN 0.469 nan 8.370 nan 0.000 0.446 23 L N 0.453 121.706 121.223 0.050 0.000 2.109 23 L HA -0.063 4.277 4.340 0.000 0.000 0.207 23 L C 2.477 179.403 176.870 0.093 0.000 1.086 23 L CA 0.663 55.543 54.840 0.067 0.000 0.760 23 L CB -0.395 41.686 42.059 0.036 0.000 0.910 23 L HN 0.111 nan 8.230 nan 0.000 0.437 24 I N -2.552 118.079 120.570 0.103 0.000 2.546 24 I HA -0.129 4.041 4.170 0.000 0.000 0.255 24 I C 2.340 178.531 176.117 0.123 0.000 1.163 24 I CA 0.408 61.771 61.300 0.105 0.000 1.457 24 I CB -0.550 37.506 38.000 0.093 0.000 1.092 24 I HN 0.151 nan 8.210 nan 0.000 0.434 25 R N 1.752 122.350 120.500 0.163 0.000 1.411 25 R HA -0.084 4.256 4.340 0.000 0.000 0.089 25 R C 1.982 178.365 176.300 0.138 0.000 0.475 25 R CA 1.515 57.696 56.100 0.135 0.000 1.937 25 R CB -1.255 29.108 30.300 0.104 0.000 0.472 25 R HN 0.436 nan 8.270 nan 0.000 0.755 26 G N 1.358 110.234 108.800 0.128 0.000 2.860 26 G HA2 -0.425 3.535 3.960 0.000 0.000 0.347 26 G HA3 -0.425 3.535 3.960 0.000 0.000 0.347 26 G C 0.292 175.293 174.900 0.169 0.000 1.146 26 G CA 1.690 46.862 45.100 0.119 0.000 1.064 26 G HN 0.361 nan 8.290 nan 0.000 0.857 27 K N 0.944 121.412 120.400 0.114 0.000 2.174 27 K HA 0.394 4.715 4.320 0.000 0.000 0.247 27 K C 1.369 178.092 176.600 0.205 0.000 1.056 27 K CA 0.673 57.028 56.287 0.113 0.000 0.799 27 K CB 0.001 32.545 32.500 0.073 0.000 1.066 27 K HN 0.813 nan 8.250 nan 0.000 0.530 28 S N -0.926 114.875 115.700 0.169 0.000 2.677 28 S HA 0.217 4.687 4.470 0.000 0.000 0.290 28 S C 1.206 175.867 174.600 0.101 0.000 1.124 28 S CA -0.402 57.906 58.200 0.180 0.000 1.017 28 S CB 0.217 63.520 63.200 0.170 0.000 1.215 28 S HN 0.531 nan 8.310 nan 0.000 0.524 29 L N 0.661 121.930 121.223 0.078 0.000 2.012 29 L HA -0.066 4.274 4.340 0.000 0.000 0.210 29 L C 2.793 179.692 176.870 0.049 0.000 1.073 29 L CA 2.073 56.946 54.840 0.055 0.000 0.748 29 L CB -0.688 41.398 42.059 0.045 0.000 0.891 29 L HN 0.902 nan 8.230 nan 0.000 0.431 30 E N 0.318 120.545 120.200 0.045 0.000 2.028 30 E HA -0.322 4.028 4.350 0.000 0.000 0.217 30 E C 1.851 178.466 176.600 0.025 0.000 1.039 30 E CA 2.559 58.977 56.400 0.029 0.000 0.882 30 E CB -0.231 29.485 29.700 0.026 0.000 0.794 30 E HN 0.698 nan 8.360 nan 0.000 0.488 31 E N 0.880 121.099 120.200 0.030 0.000 2.023 31 E HA -0.152 4.198 4.350 0.000 0.000 0.196 31 E C 2.059 178.682 176.600 0.039 0.000 1.003 31 E CA 1.560 57.976 56.400 0.027 0.000 0.809 31 E CB -0.801 28.918 29.700 0.031 0.000 0.755 31 E HN 0.401 nan 8.360 nan 0.000 0.449 32 A N 1.193 124.047 122.820 0.057 0.000 2.024 32 A HA -0.211 4.109 4.320 0.000 0.000 0.220 32 A C 2.135 179.758 177.584 0.065 0.000 1.164 32 A CA 1.688 53.765 52.037 0.066 0.000 0.643 32 A CB -0.464 18.583 19.000 0.079 0.000 0.806 32 A HN 0.025 nan 8.150 nan 0.000 0.451 33 R N 0.849 121.383 120.500 0.057 0.000 2.092 33 R HA -0.129 4.211 4.340 0.000 0.000 0.226 33 R C 1.735 178.074 176.300 0.066 0.000 1.140 33 R CA 2.138 58.275 56.100 0.062 0.000 0.910 33 R CB -1.584 28.745 30.300 0.047 0.000 0.822 33 R HN 0.746 nan 8.270 nan 0.000 0.433 34 N N 0.421 119.135 118.700 0.023 0.000 2.089 34 N HA -0.257 4.483 4.740 0.000 0.000 0.198 34 N C 1.957 177.501 175.510 0.057 0.000 1.017 34 N CA 1.728 54.768 53.050 -0.017 0.000 0.880 34 N CB -0.343 38.101 38.487 -0.072 0.000 1.042 34 N HN 0.332 nan 8.380 nan 0.000 0.446 35 I N 0.684 121.291 120.570 0.061 0.000 2.163 35 I HA -0.234 3.936 4.170 0.000 0.000 0.240 35 I C 2.236 178.417 176.117 0.107 0.000 1.081 35 I CA 0.998 62.346 61.300 0.081 0.000 1.353 35 I CB -0.088 37.948 38.000 0.061 0.000 1.054 35 I HN 0.079 nan 8.210 nan 0.000 0.407 36 L N 1.953 123.235 121.223 0.098 0.000 2.081 36 L HA -0.248 4.092 4.340 0.000 0.000 0.212 36 L C 2.728 179.675 176.870 0.128 0.000 1.080 36 L CA 2.307 57.206 54.840 0.097 0.000 0.754 36 L CB -0.922 41.192 42.059 0.091 0.000 0.893 36 L HN 0.380 nan 8.230 nan 0.000 0.433 37 R N -2.394 118.221 120.500 0.192 0.000 2.052 37 R HA -0.125 4.215 4.340 0.000 0.000 0.226 37 R C 1.725 178.208 176.300 0.305 0.000 1.145 37 R CA 1.589 57.857 56.100 0.281 0.000 0.952 37 R CB -0.990 29.562 30.300 0.420 0.000 0.847 37 R HN 0.262 nan 8.270 nan 0.000 0.431 38 Y N 1.970 122.294 120.300 0.040 0.000 2.466 38 Y HA 0.270 4.820 4.550 0.000 0.000 0.272 38 Y C 0.205 176.123 175.900 0.030 0.000 1.169 38 Y CA -0.286 57.835 58.100 0.035 0.000 1.285 38 Y CB 0.249 38.726 38.460 0.029 0.000 1.078 38 Y HN 0.018 nan 8.280 nan 0.000 0.523 39 T N 1.831 116.481 114.554 0.161 0.000 2.845 39 T HA 0.085 4.435 4.350 0.000 0.000 0.288 39 T C 0.273 175.005 174.700 0.052 0.000 0.980 39 T CA -0.826 61.329 62.100 0.091 0.000 1.071 39 T CB 0.815 69.727 68.868 0.073 0.000 0.941 39 T HN 0.207 nan 8.240 nan 0.000 0.487 40 N N 2.909 121.629 118.700 0.033 0.000 2.444 40 N HA 0.189 4.929 4.740 0.000 0.000 0.255 40 N C -0.562 174.950 175.510 0.003 0.000 1.255 40 N CA 0.094 53.152 53.050 0.014 0.000 0.933 40 N CB 0.277 38.771 38.487 0.011 0.000 1.143 40 N HN 0.738 nan 8.380 nan 0.000 0.453 41 K N -1.002 119.394 120.400 -0.006 0.000 10.779 41 K HA -0.138 4.182 4.320 0.000 0.000 1.188 41 K C -0.649 175.922 176.600 -0.048 0.000 1.876 41 K CA -0.630 55.645 56.287 -0.021 0.000 0.696 41 K CB -0.320 32.166 32.500 -0.023 0.000 1.285 41 K HN 0.780 nan 8.250 nan 0.000 0.448 42 R N 0.645 121.112 120.500 -0.054 0.000 2.980 42 R HA 0.246 4.586 4.340 0.000 0.000 0.285 42 R C 1.384 177.629 176.300 -0.093 0.000 1.072 42 R CA 2.403 58.455 56.100 -0.079 0.000 1.203 42 R CB -0.474 29.792 30.300 -0.057 0.000 1.163 42 R HN 0.929 nan 8.270 nan 0.000 0.545 43 G N -0.149 108.624 108.800 -0.045 0.000 2.708 43 G HA2 -0.413 3.547 3.960 0.000 0.000 0.229 43 G HA3 -0.413 3.547 3.960 0.000 0.000 0.229 43 G C 1.252 176.160 174.900 0.013 0.000 1.236 43 G CA 1.226 46.342 45.100 0.026 0.000 0.749 43 G HN 1.166 nan 8.290 nan 0.000 0.515 44 A N 0.670 123.410 122.820 -0.134 0.000 2.250 44 A HA -0.257 4.063 4.320 0.000 0.000 0.259 44 A C 2.046 179.590 177.584 -0.065 0.000 2.387 44 A CA 3.947 55.910 52.037 -0.123 0.000 0.996 44 A CB -1.597 17.305 19.000 -0.163 0.000 0.701 44 A HN 1.755 nan 8.150 nan 0.000 0.499 45 Y N -2.504 117.817 120.300 0.035 0.000 2.224 45 Y HA 0.005 4.555 4.550 0.000 0.000 0.289 45 Y C 2.182 178.054 175.900 -0.046 0.000 1.146 45 Y CA 0.921 58.986 58.100 -0.057 0.000 1.182 45 Y CB -1.040 37.311 38.460 -0.182 0.000 0.983 45 Y HN 0.268 nan 8.280 nan 0.000 0.524 46 F N 1.153 121.097 119.950 -0.010 0.000 2.065 46 F HA -0.283 4.244 4.527 0.000 0.000 0.298 46 F C 2.481 178.302 175.800 0.036 0.000 1.112 46 F CA 1.857 59.877 58.000 0.033 0.000 1.212 46 F CB -1.163 37.823 39.000 -0.025 0.000 0.975 46 F HN -0.050 nan 8.300 nan 0.000 0.476 47 V N 0.009 120.057 119.914 0.222 0.000 2.214 47 V HA -0.332 3.788 4.120 0.000 0.000 0.245 47 V C 2.595 178.757 176.094 0.114 0.000 1.047 47 V CA 1.704 64.085 62.300 0.135 0.000 0.998 47 V CB -1.923 29.956 31.823 0.093 0.000 0.633 47 V HN 0.373 nan 8.190 nan 0.000 0.446 48 A N 0.740 123.625 122.820 0.108 0.000 1.894 48 A HA -0.343 3.977 4.320 0.000 0.000 0.220 48 A C 2.262 179.897 177.584 0.085 0.000 1.237 48 A CA 2.982 55.078 52.037 0.099 0.000 0.660 48 A CB -0.771 18.299 19.000 0.116 0.000 0.835 48 A HN 0.592 nan 8.150 nan 0.000 0.461 49 K N -0.693 119.760 120.400 0.088 0.000 1.991 49 K HA -0.127 4.193 4.320 0.000 0.000 0.212 49 K C 2.032 178.671 176.600 0.064 0.000 1.049 49 K CA 1.490 57.817 56.287 0.066 0.000 0.932 49 K CB -1.252 31.282 32.500 0.057 0.000 0.717 49 K HN 0.380 nan 8.250 nan 0.000 0.441 50 V N 2.116 122.080 119.914 0.083 0.000 2.317 50 V HA -0.282 3.838 4.120 0.000 0.000 0.251 50 V C 2.476 178.600 176.094 0.050 0.000 1.065 50 V CA 1.626 63.968 62.300 0.071 0.000 1.049 50 V CB -0.623 31.252 31.823 0.087 0.000 0.651 50 V HN 0.099 nan 8.190 nan 0.000 0.450 51 L N -0.280 120.976 121.223 0.054 0.000 1.956 51 L HA -0.229 4.111 4.340 0.000 0.000 0.216 51 L C 2.420 179.308 176.870 0.030 0.000 1.073 51 L CA 2.088 56.952 54.840 0.040 0.000 0.762 51 L CB -1.399 40.690 42.059 0.050 0.000 0.889 51 L HN 0.282 nan 8.230 nan 0.000 0.433 52 E N -0.555 119.667 120.200 0.036 0.000 2.095 52 E HA -0.278 4.072 4.350 0.000 0.000 0.212 52 E C 2.541 179.153 176.600 0.021 0.000 1.044 52 E CA 1.975 58.393 56.400 0.029 0.000 0.857 52 E CB -0.629 29.089 29.700 0.030 0.000 0.764 52 E HN 0.364 nan 8.360 nan 0.000 0.462 53 S N -0.862 114.851 115.700 0.021 0.000 2.353 53 S HA -0.242 4.228 4.470 0.000 0.000 0.222 53 S C 1.990 176.595 174.600 0.007 0.000 1.035 53 S CA 1.591 59.800 58.200 0.014 0.000 1.025 53 S CB -0.618 62.591 63.200 0.014 0.000 0.902 53 S HN 0.411 nan 8.310 nan 0.000 0.440 54 A N 1.846 124.668 122.820 0.004 0.000 1.882 54 A HA -0.185 4.135 4.320 0.000 0.000 0.220 54 A C 2.502 180.081 177.584 -0.009 0.000 1.253 54 A CA 2.796 54.825 52.037 -0.014 0.000 0.664 54 A CB -1.724 17.264 19.000 -0.019 0.000 0.838 54 A HN 0.916 nan 8.150 nan 0.000 0.460 55 A N -0.818 122.005 122.820 0.004 0.000 1.940 55 A HA 0.108 4.428 4.320 0.000 0.000 0.219 55 A C 2.535 180.135 177.584 0.026 0.000 1.176 55 A CA 2.563 54.610 52.037 0.017 0.000 0.631 55 A CB -1.088 17.925 19.000 0.021 0.000 0.814 55 A HN 1.313 nan 8.150 nan 0.000 0.446 56 A N 0.371 123.204 122.820 0.020 0.000 1.877 56 A HA -0.222 4.098 4.320 0.000 0.000 0.216 56 A C 1.878 179.477 177.584 0.025 0.000 1.186 56 A CA 1.651 53.700 52.037 0.021 0.000 0.620 56 A CB -0.970 18.039 19.000 0.015 0.000 0.822 56 A HN 0.739 nan 8.150 nan 0.000 0.443 57 N N 0.402 119.113 118.700 0.018 0.000 2.061 57 N HA -0.179 4.561 4.740 0.000 0.000 0.193 57 N C 1.929 177.471 175.510 0.052 0.000 1.030 57 N CA 1.104 54.165 53.050 0.019 0.000 0.856 57 N CB -0.375 38.108 38.487 -0.006 0.000 1.023 57 N HN 0.539 nan 8.380 nan 0.000 0.424 58 A N 1.374 124.230 122.820 0.060 0.000 2.240 58 A HA -0.166 4.154 4.320 0.000 0.000 0.199 58 A C 2.241 179.904 177.584 0.133 0.000 1.172 58 A CA 1.870 53.998 52.037 0.151 0.000 0.807 58 A CB -1.197 17.877 19.000 0.123 0.000 0.830 58 A HN 0.098 nan 8.150 nan 0.000 0.527 59 V N 1.470 121.428 119.914 0.074 0.000 3.140 59 V HA -0.215 3.905 4.120 0.000 0.000 0.269 59 V C 2.139 178.246 176.094 0.021 0.000 1.149 59 V CA 2.246 64.564 62.300 0.030 0.000 1.162 59 V CB -1.873 29.962 31.823 0.019 0.000 0.756 59 V HN 0.843 nan 8.190 nan 0.000 0.523 60 N N 1.131 119.851 118.700 0.034 0.000 2.182 60 N HA -0.094 4.646 4.740 0.000 0.000 0.186 60 N C 1.223 176.749 175.510 0.026 0.000 1.036 60 N CA 1.715 54.780 53.050 0.024 0.000 0.850 60 N CB -0.062 38.438 38.487 0.022 0.000 1.010 60 N HN 0.400 nan 8.380 nan 0.000 0.432 61 N N -1.676 117.052 118.700 0.046 0.000 2.194 61 N HA 0.053 4.793 4.740 0.000 0.000 0.231 61 N C -0.204 175.360 175.510 0.089 0.000 1.247 61 N CA 0.108 53.187 53.050 0.047 0.000 0.884 61 N CB 0.632 39.140 38.487 0.035 0.000 1.146 61 N HN 0.499 nan 8.380 nan 0.000 0.516 62 H N 0.329 119.395 119.070 -0.008 0.000 2.573 62 H HA 0.136 4.692 4.556 0.000 0.000 0.236 62 H C 0.038 175.363 175.328 -0.006 0.000 0.907 62 H CA 1.390 57.433 56.048 -0.009 0.000 1.058 62 H CB 0.701 30.454 29.762 -0.014 0.000 1.417 62 H HN -0.094 nan 8.280 nan 0.000 0.425 63 D N -0.406 119.961 120.400 -0.055 0.000 4.271 63 D HA -0.369 4.271 4.640 0.000 0.000 0.214 63 D C 0.252 176.461 176.300 -0.152 0.000 1.148 63 D CA 1.459 55.401 54.000 -0.096 0.000 2.322 63 D CB -1.084 39.663 40.800 -0.090 0.000 1.183 63 D HN 0.481 nan 8.370 nan 0.000 0.405 64 M N 0.847 120.262 119.600 -0.308 0.000 2.252 64 M HA -0.191 4.289 4.480 0.000 0.000 0.472 64 M C -0.485 175.766 176.300 -0.082 0.000 1.012 64 M CA 0.306 55.464 55.300 -0.237 0.000 0.567 64 M CB 0.286 32.672 32.600 -0.357 0.000 1.768 64 M HN 0.314 nan 8.290 nan 0.000 0.557 65 L N 4.815 126.010 121.223 -0.047 0.000 7.887 65 L HA -0.254 4.086 4.340 0.000 0.000 0.360 65 L C 1.949 178.824 176.870 0.009 0.000 1.783 65 L CA 1.644 56.478 54.840 -0.010 0.000 0.559 65 L CB -2.090 39.972 42.059 0.004 0.000 1.422 65 L HN 1.013 nan 8.230 nan 0.000 0.212 66 E N 2.407 122.610 120.200 0.005 0.000 2.239 66 E HA -0.359 3.991 4.350 0.000 0.000 0.240 66 E C 1.419 178.039 176.600 0.033 0.000 1.079 66 E CA 2.756 59.169 56.400 0.021 0.000 0.991 66 E CB -0.243 29.466 29.700 0.014 0.000 0.863 66 E HN 0.811 nan 8.360 nan 0.000 0.491 67 D N 0.766 121.182 120.400 0.028 0.000 2.286 67 D HA -0.272 4.368 4.640 0.000 0.000 0.195 67 D C 1.734 178.064 176.300 0.050 0.000 1.012 67 D CA 2.161 56.181 54.000 0.033 0.000 0.901 67 D CB -0.568 40.246 40.800 0.025 0.000 0.903 67 D HN 0.535 nan 8.370 nan 0.000 0.451 68 R N -0.188 120.349 120.500 0.063 0.000 2.359 68 R HA 0.228 4.568 4.340 0.000 0.000 0.231 68 R C 0.345 176.738 176.300 0.155 0.000 0.913 68 R CA -0.682 55.477 56.100 0.098 0.000 1.075 68 R CB -0.268 30.084 30.300 0.087 0.000 1.087 68 R HN 0.026 nan 8.270 nan 0.000 0.515 69 L N 3.127 124.415 121.223 0.108 0.000 2.584 69 L HA 0.019 4.359 4.340 0.000 0.000 0.272 69 L C -0.264 176.666 176.870 0.099 0.000 1.195 69 L CA 0.459 55.344 54.840 0.075 0.000 0.920 69 L CB -0.274 41.809 42.059 0.040 0.000 1.173 69 L HN 0.231 nan 8.230 nan 0.000 0.489 70 Y N 2.044 122.360 120.300 0.028 0.000 2.477 70 Y HA 0.609 5.159 4.550 0.000 0.000 0.347 70 Y C -0.442 175.466 175.900 0.013 0.000 0.981 70 Y CA -1.913 56.199 58.100 0.019 0.000 1.033 70 Y CB 1.040 39.509 38.460 0.015 0.000 1.245 70 Y HN 0.256 nan 8.280 nan 0.000 0.455 71 V N 5.081 124.933 119.914 -0.104 0.000 2.557 71 V HA 0.161 4.281 4.120 0.000 0.000 0.301 71 V C -0.327 175.615 176.094 -0.252 0.000 1.026 71 V CA 0.144 62.336 62.300 -0.180 0.000 1.137 71 V CB 0.230 32.049 31.823 -0.006 0.000 0.917 71 V HN 0.939 nan 8.190 nan 0.000 0.484 72 K N 6.554 126.703 120.400 -0.419 0.000 2.345 72 K HA 0.717 5.037 4.320 0.000 0.000 0.255 72 K C -0.291 176.234 176.600 -0.126 0.000 0.934 72 K CA 0.066 56.231 56.287 -0.205 0.000 0.801 72 K CB 1.585 33.864 32.500 -0.367 0.000 1.137 72 K HN 1.933 nan 8.250 nan 0.000 0.424 73 A N 1.715 124.488 122.820 -0.077 0.000 2.121 73 A HA 0.193 4.513 4.320 0.000 0.000 0.507 73 A C -0.325 177.158 177.584 -0.168 0.000 1.138 73 A CA 0.946 52.898 52.037 -0.141 0.000 1.392 73 A CB -1.505 17.437 19.000 -0.096 0.000 2.469 73 A HN 1.727 nan 8.150 nan 0.000 0.423 74 A N 1.776 124.436 122.820 -0.268 0.000 2.481 74 A HA 0.819 5.139 4.320 0.000 0.000 0.295 74 A C -0.669 176.797 177.584 -0.197 0.000 0.986 74 A CA 0.253 52.199 52.037 -0.152 0.000 0.617 74 A CB 0.211 19.181 19.000 -0.050 0.000 1.364 74 A HN 2.383 nan 8.150 nan 0.000 0.452 75 Y N -2.206 118.098 120.300 0.008 0.000 3.113 75 Y HA 0.340 4.891 4.550 0.000 0.000 0.418 75 Y C -0.655 175.251 175.900 0.010 0.000 1.250 75 Y CA -0.558 57.547 58.100 0.009 0.000 1.142 75 Y CB 0.347 38.812 38.460 0.008 0.000 2.347 75 Y HN 1.055 nan 8.280 nan 0.000 0.405 76 V N 0.728 120.735 119.914 0.156 0.000 3.166 76 V HA 0.648 4.768 4.120 0.000 0.000 0.317 76 V C -1.644 174.484 176.094 0.057 0.000 1.136 76 V CA -0.124 62.223 62.300 0.078 0.000 1.035 76 V CB 1.992 33.828 31.823 0.022 0.000 1.110 76 V HN 0.718 nan 8.190 nan 0.000 0.450 77 D N 0.982 121.413 120.400 0.053 0.000 2.857 77 D HA 0.528 5.168 4.640 0.000 0.000 0.227 77 D C -1.348 174.943 176.300 -0.016 0.000 1.192 77 D CA -0.359 53.669 54.000 0.046 0.000 0.857 77 D CB 2.269 43.131 40.800 0.103 0.000 1.645 77 D HN 0.560 nan 8.370 nan 0.000 0.482 78 E N 1.715 121.865 120.200 -0.083 0.000 2.210 78 E HA 0.643 4.993 4.350 0.000 0.000 0.266 78 E C -0.028 176.421 176.600 -0.251 0.000 0.883 78 E CA -0.736 55.526 56.400 -0.231 0.000 0.761 78 E CB 1.603 31.206 29.700 -0.162 0.000 1.156 78 E HN 0.506 nan 8.360 nan 0.000 0.412 79 G N 3.506 111.988 108.800 -0.530 0.000 2.829 79 G HA2 0.383 4.343 3.960 0.000 0.000 0.173 79 G HA3 0.383 4.343 3.960 0.000 0.000 0.173 79 G C -1.960 172.849 174.900 -0.151 0.000 1.476 79 G CA -0.845 44.141 45.100 -0.191 0.000 1.072 79 G HN 0.490 nan 8.290 nan 0.000 0.577 80 P HA 0.409 nan 4.420 nan 0.000 0.278 80 P C -0.490 176.722 177.300 -0.147 0.000 1.270 80 P CA 0.247 63.278 63.100 -0.116 0.000 0.800 80 P CB 0.537 32.159 31.700 -0.130 0.000 1.142 81 A N -0.088 122.661 122.820 -0.117 0.000 2.515 81 A HA 0.587 4.907 4.320 0.000 0.000 0.296 81 A C -1.399 176.132 177.584 -0.090 0.000 1.094 81 A CA -0.615 51.359 52.037 -0.106 0.000 0.718 81 A CB 0.988 19.937 19.000 -0.085 0.000 1.307 81 A HN 0.514 nan 8.150 nan 0.000 0.408 82 L N 1.041 122.218 121.223 -0.077 0.000 2.331 82 L HA 0.395 4.735 4.340 0.000 0.000 0.278 82 L C -0.380 176.460 176.870 -0.048 0.000 1.106 82 L CA 0.237 55.041 54.840 -0.060 0.000 0.824 82 L CB 0.623 42.654 42.059 -0.047 0.000 1.142 82 L HN 0.702 nan 8.230 nan 0.000 0.443 83 K N 6.767 127.142 120.400 -0.041 0.000 2.266 83 K HA 0.430 4.750 4.320 0.000 0.000 0.274 83 K C -0.470 176.114 176.600 -0.026 0.000 1.090 83 K CA -0.388 55.879 56.287 -0.033 0.000 0.925 83 K CB 1.236 33.717 32.500 -0.031 0.000 1.225 83 K HN 0.526 nan 8.250 nan 0.000 0.458 84 R N 1.104 121.590 120.500 -0.024 0.000 2.787 84 R HA 0.505 4.845 4.340 0.000 0.000 0.271 84 R C -0.576 175.713 176.300 -0.017 0.000 0.993 84 R CA -0.926 55.162 56.100 -0.019 0.000 0.993 84 R CB 1.899 32.187 30.300 -0.019 0.000 1.155 84 R HN 0.431 nan 8.270 nan 0.000 0.486 85 V N 0.169 120.075 119.914 -0.014 0.000 2.638 85 V HA 0.609 4.729 4.120 0.000 0.000 0.306 85 V C -0.766 175.322 176.094 -0.010 0.000 1.052 85 V CA -0.888 61.405 62.300 -0.012 0.000 0.885 85 V CB 1.592 33.409 31.823 -0.011 0.000 0.999 85 V HN 0.584 nan 8.190 nan 0.000 0.424 86 L N 4.475 125.692 121.223 -0.010 0.000 2.341 86 L HA 0.789 5.129 4.340 0.000 0.000 0.267 86 L C -2.339 174.526 176.870 -0.007 0.000 1.022 86 L CA -1.992 52.843 54.840 -0.008 0.000 0.844 86 L CB 3.091 45.145 42.059 -0.009 0.000 1.436 86 L HN 0.557 nan 8.230 nan 0.000 0.483 87 P HA 0.373 nan 4.420 nan 0.000 0.301 87 P C -1.323 175.973 177.300 -0.006 0.000 1.350 87 P CA -0.635 62.461 63.100 -0.006 0.000 0.941 87 P CB 2.432 34.129 31.700 -0.005 0.000 1.128 88 R N 2.157 122.653 120.500 -0.006 0.000 2.583 88 R HA 0.599 4.939 4.340 0.000 0.000 0.329 88 R C -0.796 175.501 176.300 -0.005 0.000 1.166 88 R CA -0.161 55.935 56.100 -0.006 0.000 1.264 88 R CB -0.935 29.361 30.300 -0.007 0.000 1.324 88 R HN 0.771 nan 8.270 nan 0.000 0.684 89 A N 0.667 123.485 122.820 -0.004 0.000 2.436 89 A HA -0.074 4.246 4.320 0.000 0.000 0.686 89 A C -0.103 177.479 177.584 -0.004 0.000 0.139 89 A CA 0.227 52.262 52.037 -0.004 0.000 0.025 89 A CB -0.241 18.757 19.000 -0.004 0.000 3.974 89 A HN 0.493 nan 8.150 nan 0.000 0.548 90 R N -0.340 120.158 120.500 -0.003 0.000 3.314 90 R HA -0.237 4.103 4.340 0.000 0.000 0.243 90 R C 2.006 178.304 176.300 -0.004 0.000 0.954 90 R CA 2.385 58.483 56.100 -0.003 0.000 0.645 90 R CB -2.416 27.882 30.300 -0.003 0.000 1.022 90 R HN 2.877 nan 8.270 nan 0.000 0.468 91 G N 0.087 108.885 108.800 -0.004 0.000 3.181 91 G HA2 -0.475 3.485 3.960 0.000 0.000 0.322 91 G HA3 -0.475 3.485 3.960 0.000 0.000 0.322 91 G C 0.049 174.946 174.900 -0.004 0.000 1.246 91 G CA 0.870 45.968 45.100 -0.004 0.000 0.989 91 G HN 0.701 nan 8.290 nan 0.000 0.607 92 R N 0.147 120.644 120.500 -0.005 0.000 1.711 92 R HA 0.046 4.386 4.340 0.000 0.000 0.305 92 R C 0.275 176.571 176.300 -0.006 0.000 1.357 92 R CA 0.906 57.003 56.100 -0.005 0.000 1.372 92 R CB -0.847 29.450 30.300 -0.005 0.000 3.682 92 R HN 2.237 nan 8.270 nan 0.000 0.359 93 A N 4.183 127.000 122.820 -0.006 0.000 2.269 93 A HA 0.259 4.579 4.320 0.000 0.000 0.302 93 A C -0.638 176.941 177.584 -0.008 0.000 1.266 93 A CA -0.428 51.604 52.037 -0.007 0.000 0.894 93 A CB 0.396 19.392 19.000 -0.007 0.000 1.147 93 A HN 0.515 nan 8.150 nan 0.000 0.537 94 D N 3.567 123.962 120.400 -0.009 0.000 2.392 94 D HA 0.454 5.094 4.640 0.000 0.000 0.228 94 D C -0.336 175.957 176.300 -0.012 0.000 1.074 94 D CA -0.190 53.804 54.000 -0.010 0.000 0.838 94 D CB 0.939 41.733 40.800 -0.010 0.000 1.067 94 D HN 0.261 nan 8.370 nan 0.000 0.511 95 I N 0.136 120.698 120.570 -0.013 0.000 2.577 95 I HA 0.600 4.770 4.170 0.000 0.000 0.305 95 I C 0.359 176.465 176.117 -0.018 0.000 0.986 95 I CA -1.308 59.982 61.300 -0.016 0.000 1.189 95 I CB 1.001 38.991 38.000 -0.016 0.000 1.355 95 I HN 0.401 nan 8.210 nan 0.000 0.476 96 I N 0.674 121.232 120.570 -0.021 0.000 3.006 96 I HA 0.703 4.873 4.170 0.000 0.000 0.306 96 I C -1.486 174.613 176.117 -0.030 0.000 1.250 96 I CA -1.009 60.276 61.300 -0.025 0.000 0.996 96 I CB 2.759 40.745 38.000 -0.024 0.000 1.261 96 I HN 0.714 nan 8.210 nan 0.000 0.442 97 K N 3.300 123.678 120.400 -0.036 0.000 2.690 97 K HA 0.380 4.700 4.320 0.000 0.000 0.243 97 K C -1.355 175.213 176.600 -0.053 0.000 0.982 97 K CA -0.825 55.435 56.287 -0.044 0.000 0.955 97 K CB 2.096 34.569 32.500 -0.045 0.000 1.185 97 K HN 0.666 nan 8.250 nan 0.000 0.467 98 K N 3.114 123.481 120.400 -0.055 0.000 2.237 98 K HA 0.142 4.462 4.320 0.000 0.000 0.270 98 K C -0.445 176.105 176.600 -0.082 0.000 1.015 98 K CA -0.409 55.840 56.287 -0.063 0.000 0.949 98 K CB 0.718 33.185 32.500 -0.055 0.000 0.976 98 K HN 0.521 nan 8.250 nan 0.000 0.472 99 R N 2.912 123.355 120.500 -0.096 0.000 2.343 99 R HA 0.038 4.378 4.340 0.000 0.000 0.326 99 R C -0.169 176.042 176.300 -0.149 0.000 1.055 99 R CA -0.021 56.004 56.100 -0.124 0.000 0.961 99 R CB -0.182 30.044 30.300 -0.124 0.000 0.978 99 R HN 0.632 nan 8.270 nan 0.000 0.443 100 T N -0.405 114.043 114.554 -0.177 0.000 2.739 100 T HA 0.280 4.630 4.350 0.000 0.000 0.298 100 T C 0.304 174.815 174.700 -0.315 0.000 0.929 100 T CA -0.622 61.371 62.100 -0.178 0.000 1.014 100 T CB 0.645 69.413 68.868 -0.166 0.000 0.914 100 T HN 0.242 nan 8.240 nan 0.000 0.509 101 S N 3.611 119.175 115.700 -0.226 0.000 2.584 101 S HA 0.364 4.834 4.470 0.000 0.000 0.273 101 S C -0.275 174.299 174.600 -0.044 0.000 1.311 101 S CA -0.726 57.338 58.200 -0.227 0.000 1.034 101 S CB 0.164 63.264 63.200 -0.167 0.000 0.939 101 S HN 0.867 nan 8.310 nan 0.000 0.513 102 H N 0.995 120.081 119.070 0.026 0.000 2.771 102 H HA 0.507 5.063 4.556 0.000 0.000 0.361 102 H C -0.530 174.818 175.328 0.033 0.000 1.108 102 H CA -1.149 54.930 56.048 0.051 0.000 1.201 102 H CB 1.408 31.210 29.762 0.068 0.000 1.681 102 H HN 0.462 nan 8.280 nan 0.000 0.534 103 I N 0.392 121.059 120.570 0.161 0.000 2.474 103 I HA 0.370 4.540 4.170 0.000 0.000 0.294 103 I C -0.243 175.928 176.117 0.091 0.000 1.005 103 I CA -0.586 60.777 61.300 0.105 0.000 1.113 103 I CB 1.651 39.706 38.000 0.091 0.000 1.289 103 I HN 0.604 nan 8.210 nan 0.000 0.436 104 T N 6.183 120.788 114.554 0.085 0.000 3.332 104 T HA 0.467 4.817 4.350 0.000 0.000 0.385 104 T C -1.001 173.736 174.700 0.061 0.000 1.695 104 T CA -0.371 61.767 62.100 0.064 0.000 1.397 104 T CB -0.483 68.424 68.868 0.064 0.000 1.100 104 T HN 0.661 nan 8.240 nan 0.000 0.669 105 V N 5.717 125.659 119.914 0.047 0.000 2.588 105 V HA 0.808 4.928 4.120 0.000 0.000 0.304 105 V C -1.084 175.002 176.094 -0.013 0.000 1.042 105 V CA -0.983 61.337 62.300 0.034 0.000 0.877 105 V CB 1.648 33.512 31.823 0.068 0.000 0.996 105 V HN 0.744 nan 8.190 nan 0.000 0.425 106 I N 6.067 126.605 120.570 -0.054 0.000 2.530 106 I HA 0.591 4.761 4.170 0.000 0.000 0.297 106 I C -0.899 175.132 176.117 -0.144 0.000 1.011 106 I CA -0.674 60.570 61.300 -0.093 0.000 1.107 106 I CB 1.873 39.810 38.000 -0.105 0.000 1.285 106 I HN 0.739 nan 8.210 nan 0.000 0.436 107 L N 7.424 128.548 121.223 -0.165 0.000 2.292 107 L HA 0.831 5.171 4.340 0.000 0.000 0.284 107 L C -0.115 176.567 176.870 -0.312 0.000 1.065 107 L CA 0.192 54.893 54.840 -0.232 0.000 0.806 107 L CB 0.832 42.802 42.059 -0.148 0.000 1.175 107 L HN 0.634 nan 8.230 nan 0.000 0.431 108 G N 3.705 112.182 108.800 -0.538 0.000 2.482 108 G HA2 0.485 4.445 3.960 0.000 0.000 0.317 108 G HA3 0.485 4.445 3.960 0.000 0.000 0.317 108 G C -1.083 173.525 174.900 -0.487 0.000 1.241 108 G CA -0.497 44.308 45.100 -0.491 0.000 0.967 108 G HN 0.508 nan 8.290 nan 0.000 0.482 109 E N 0.421 120.603 120.200 -0.031 0.000 2.249 109 E HA 0.485 4.835 4.350 0.000 0.000 0.280 109 E C -0.181 176.617 176.600 0.330 0.000 1.016 109 E CA -0.093 56.410 56.400 0.171 0.000 0.830 109 E CB 2.232 32.055 29.700 0.205 0.000 1.081 109 E HN 0.580 nan 8.360 nan 0.000 0.395 110 K N 0.000 120.606 120.400 0.344 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.407 56.287 0.200 0.000 0.838 110 K CB 0.000 32.566 32.500 0.110 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543