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 3q20_1_B DATA FIRST_RESID 2 DATA SEQUENCE DVKHIAKQTT KTLISYLTYQ AVRTVIGQLA ETDPPRSLWL HQFTSQESIQ DATA SEQUENCE DGERYLEALF REQPDLGFRI LTVREHLAEM VADYLPEMLR AGIQQANLQQ DATA SEQUENCE RAQQLE 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.338 176.300 0.064 0.000 2.045 2 D CA 0.000 54.032 54.000 0.054 0.000 0.868 2 D CB 0.000 40.838 40.800 0.063 0.000 0.688 3 V N 4.338 124.277 119.914 0.041 0.000 2.332 3 V HA -0.210 3.907 4.120 -0.004 0.000 0.248 3 V C 2.448 178.562 176.094 0.033 0.000 1.055 3 V CA 2.182 64.500 62.300 0.030 0.000 1.038 3 V CB -0.406 31.429 31.823 0.020 0.000 0.651 3 V HN 0.619 nan 8.190 nan 0.000 0.450 4 K N -0.906 119.521 120.400 0.046 0.000 2.026 4 K HA -0.226 4.092 4.320 -0.004 0.000 0.208 4 K C 2.372 179.012 176.600 0.066 0.000 1.048 4 K CA 1.662 57.978 56.287 0.048 0.000 0.929 4 K CB -0.339 32.193 32.500 0.053 0.000 0.713 4 K HN 0.594 nan 8.250 nan 0.000 0.439 5 H N 0.291 119.365 119.070 0.007 0.000 2.353 5 H HA -0.111 4.442 4.556 -0.004 0.000 0.300 5 H C 1.953 177.287 175.328 0.009 0.000 1.090 5 H CA 1.610 57.663 56.048 0.008 0.000 1.327 5 H CB 0.245 30.012 29.762 0.008 0.000 1.383 5 H HN 0.166 nan 8.280 nan 0.000 0.508 6 I N 0.797 121.361 120.570 -0.009 0.000 2.179 6 I HA -0.203 3.964 4.170 -0.004 0.000 0.242 6 I C 2.914 178.987 176.117 -0.073 0.000 1.088 6 I CA 1.126 62.395 61.300 -0.053 0.000 1.357 6 I CB -1.416 36.585 38.000 0.001 0.000 1.051 6 I HN 0.234 nan 8.210 nan 0.000 0.409 7 A N 1.014 123.809 122.820 -0.043 0.000 1.933 7 A HA -0.237 4.080 4.320 -0.004 0.000 0.218 7 A C 2.474 180.026 177.584 -0.053 0.000 1.175 7 A CA 1.819 53.835 52.037 -0.035 0.000 0.628 7 A CB -0.553 18.439 19.000 -0.014 0.000 0.814 7 A HN 0.424 nan 8.150 nan 0.000 0.444 8 K N -0.874 119.479 120.400 -0.078 0.000 2.026 8 K HA -0.218 4.099 4.320 -0.004 0.000 0.208 8 K C 2.031 178.555 176.600 -0.126 0.000 1.048 8 K CA 1.639 57.871 56.287 -0.091 0.000 0.929 8 K CB -0.209 32.238 32.500 -0.089 0.000 0.713 8 K HN 0.354 nan 8.250 nan 0.000 0.439 9 Q N 0.250 119.915 119.800 -0.225 0.000 2.119 9 Q HA -0.082 4.255 4.340 -0.004 0.000 0.201 9 Q C 2.126 178.072 176.000 -0.090 0.000 0.972 9 Q CA 1.728 57.416 55.803 -0.192 0.000 0.847 9 Q CB -0.558 28.007 28.738 -0.287 0.000 0.903 9 Q HN 0.422 nan 8.270 nan 0.000 0.433 10 T N 0.772 115.280 114.554 -0.077 0.000 2.708 10 T HA -0.120 4.227 4.350 -0.004 0.000 0.266 10 T C 1.880 176.567 174.700 -0.022 0.000 1.037 10 T CA 1.872 63.947 62.100 -0.041 0.000 1.146 10 T CB -0.369 68.478 68.868 -0.035 0.000 0.865 10 T HN 0.331 nan 8.240 nan 0.000 0.435 11 T N 1.629 116.169 114.554 -0.024 0.000 2.720 11 T HA -0.103 4.244 4.350 -0.004 0.000 0.268 11 T C 1.956 176.660 174.700 0.006 0.000 1.037 11 T CA 1.304 63.400 62.100 -0.006 0.000 1.144 11 T CB -0.200 68.663 68.868 -0.008 0.000 0.864 11 T HN 0.398 nan 8.240 nan 0.000 0.444 12 K N 0.388 120.785 120.400 -0.005 0.000 2.063 12 K HA -0.147 4.170 4.320 -0.004 0.000 0.208 12 K C 2.355 178.975 176.600 0.033 0.000 1.048 12 K CA 1.602 57.896 56.287 0.011 0.000 0.928 12 K CB -0.276 32.224 32.500 0.000 0.000 0.713 12 K HN 0.233 nan 8.250 nan 0.000 0.442 13 T N 1.810 116.380 114.554 0.027 0.000 2.746 13 T HA -0.153 4.194 4.350 -0.004 0.000 0.267 13 T C 1.615 176.367 174.700 0.086 0.000 1.039 13 T CA 1.174 63.305 62.100 0.051 0.000 1.142 13 T CB -0.177 68.705 68.868 0.023 0.000 0.866 13 T HN 0.127 nan 8.240 nan 0.000 0.444 14 L N 1.040 122.301 121.223 0.063 0.000 2.046 14 L HA 0.081 4.418 4.340 -0.004 0.000 0.208 14 L C 2.123 179.068 176.870 0.125 0.000 1.077 14 L CA 1.443 56.340 54.840 0.095 0.000 0.747 14 L CB -0.768 41.323 42.059 0.054 0.000 0.896 14 L HN 0.290 nan 8.230 nan 0.000 0.432 15 I N -1.501 119.114 120.570 0.074 0.000 2.226 15 I HA -0.304 3.863 4.170 -0.004 0.000 0.245 15 I C 2.650 178.789 176.117 0.036 0.000 1.100 15 I CA 1.436 62.765 61.300 0.049 0.000 1.374 15 I CB -0.483 37.536 38.000 0.031 0.000 1.057 15 I HN 0.301 nan 8.210 nan 0.000 0.413 16 S N 0.088 115.825 115.700 0.061 0.000 2.359 16 S HA -0.275 4.192 4.470 -0.004 0.000 0.224 16 S C 2.167 176.826 174.600 0.099 0.000 1.035 16 S CA 1.505 59.735 58.200 0.050 0.000 1.018 16 S CB -0.433 62.842 63.200 0.125 0.000 0.876 16 S HN 0.490 nan 8.310 nan 0.000 0.448 17 Y N 1.796 122.142 120.300 0.076 0.000 2.145 17 Y HA -0.033 4.513 4.550 -0.007 0.000 0.286 17 Y C 1.945 177.881 175.900 0.060 0.000 1.145 17 Y CA 1.748 59.908 58.100 0.101 0.000 1.148 17 Y CB -0.430 38.064 38.460 0.057 0.000 0.981 17 Y HN 0.249 nan 8.280 nan 0.000 0.507 18 L N -0.978 120.261 121.223 0.026 0.000 2.141 18 L HA -0.214 4.123 4.340 -0.004 0.000 0.209 18 L C 2.269 179.061 176.870 -0.131 0.000 1.094 18 L CA 1.584 56.391 54.840 -0.056 0.000 0.763 18 L CB -0.835 41.251 42.059 0.046 0.000 0.908 18 L HN 0.226 nan 8.230 nan 0.000 0.437 19 T N -1.156 113.298 114.554 -0.168 0.000 2.708 19 T HA -0.212 4.136 4.350 -0.004 0.000 0.266 19 T C 1.696 176.176 174.700 -0.366 0.000 1.037 19 T CA 1.548 63.487 62.100 -0.269 0.000 1.146 19 T CB -0.332 68.311 68.868 -0.376 0.000 0.865 19 T HN 0.205 nan 8.240 nan 0.000 0.435 20 Y N 1.283 121.428 120.300 -0.259 0.000 2.293 20 Y HA -0.031 4.516 4.550 -0.005 0.000 0.291 20 Y C 2.720 178.440 175.900 -0.299 0.000 1.137 20 Y CA 0.511 58.411 58.100 -0.333 0.000 1.202 20 Y CB -0.655 37.596 38.460 -0.348 0.000 0.990 20 Y HN 0.132 nan 8.280 nan 0.000 0.537 21 Q N 0.614 120.270 119.800 -0.241 0.000 2.096 21 Q HA -0.164 4.173 4.340 -0.004 0.000 0.204 21 Q C 2.347 178.297 176.000 -0.082 0.000 0.982 21 Q CA 1.934 57.619 55.803 -0.196 0.000 0.850 21 Q CB -0.544 28.048 28.738 -0.244 0.000 0.901 21 Q HN 0.401 nan 8.270 nan 0.000 0.422 22 A N -0.739 122.036 122.820 -0.075 0.000 1.930 22 A HA -0.109 4.208 4.320 -0.004 0.000 0.217 22 A C 2.276 179.859 177.584 -0.001 0.000 1.175 22 A CA 1.471 53.496 52.037 -0.021 0.000 0.627 22 A CB -0.801 18.189 19.000 -0.017 0.000 0.815 22 A HN 0.264 nan 8.150 nan 0.000 0.443 23 V N 0.246 120.148 119.914 -0.021 0.000 2.282 23 V HA -0.337 3.781 4.120 -0.004 0.000 0.249 23 V C 2.647 178.774 176.094 0.055 0.000 1.057 23 V CA 2.423 64.743 62.300 0.033 0.000 1.032 23 V CB -0.856 30.975 31.823 0.014 0.000 0.645 23 V HN 0.548 nan 8.190 nan 0.000 0.447 24 R N -0.413 120.106 120.500 0.030 0.000 2.091 24 R HA -0.164 4.173 4.340 -0.004 0.000 0.238 24 R C 2.399 178.727 176.300 0.047 0.000 1.136 24 R CA 1.957 58.084 56.100 0.045 0.000 0.959 24 R CB -0.814 29.498 30.300 0.021 0.000 0.856 24 R HN 0.533 nan 8.270 nan 0.000 0.437 25 T N 0.694 115.270 114.554 0.037 0.000 2.684 25 T HA -0.118 4.230 4.350 -0.004 0.000 0.267 25 T C 1.966 176.696 174.700 0.050 0.000 1.036 25 T CA 1.487 63.614 62.100 0.044 0.000 1.148 25 T CB -0.156 68.742 68.868 0.049 0.000 0.863 25 T HN 0.023 nan 8.240 nan 0.000 0.436 26 V N 1.082 121.029 119.914 0.055 0.000 2.453 26 V HA -0.067 4.050 4.120 -0.004 0.000 0.247 26 V C 2.362 178.498 176.094 0.071 0.000 1.048 26 V CA 1.106 63.441 62.300 0.058 0.000 1.049 26 V CB -0.608 31.250 31.823 0.059 0.000 0.672 26 V HN 0.478 nan 8.190 nan 0.000 0.457 27 I N 0.991 121.615 120.570 0.090 0.000 2.151 27 I HA -0.245 3.922 4.170 -0.004 0.000 0.243 27 I C 2.605 178.765 176.117 0.071 0.000 1.080 27 I CA 1.953 63.316 61.300 0.104 0.000 1.339 27 I CB -0.943 37.138 38.000 0.134 0.000 1.039 27 I HN 0.420 nan 8.210 nan 0.000 0.409 28 G N -0.242 108.592 108.800 0.056 0.000 2.418 28 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.217 28 G HA3 -0.254 3.703 3.960 -0.004 0.000 0.217 28 G C 1.556 176.477 174.900 0.035 0.000 1.158 28 G CA 0.493 45.617 45.100 0.039 0.000 0.771 28 G HN 0.416 nan 8.290 nan 0.000 0.545 29 Q N -0.270 119.552 119.800 0.037 0.000 2.050 29 Q HA 0.026 4.363 4.340 -0.004 0.000 0.202 29 Q C 2.677 178.695 176.000 0.029 0.000 0.980 29 Q CA 1.000 56.821 55.803 0.030 0.000 0.840 29 Q CB -0.282 28.474 28.738 0.029 0.000 0.898 29 Q HN 0.435 nan 8.270 nan 0.000 0.424 30 L N 0.185 121.431 121.223 0.038 0.000 2.131 30 L HA -0.166 4.171 4.340 -0.004 0.000 0.210 30 L C 2.455 179.347 176.870 0.036 0.000 1.092 30 L CA 0.726 55.590 54.840 0.038 0.000 0.759 30 L CB -0.576 41.517 42.059 0.057 0.000 0.903 30 L HN 0.223 nan 8.230 nan 0.000 0.435 31 A N -0.063 122.779 122.820 0.037 0.000 2.024 31 A HA -0.216 4.102 4.320 -0.004 0.000 0.220 31 A C 2.166 179.762 177.584 0.019 0.000 1.164 31 A CA 1.678 53.731 52.037 0.027 0.000 0.643 31 A CB -0.298 18.715 19.000 0.021 0.000 0.806 31 A HN 0.521 nan 8.150 nan 0.000 0.451 32 E N -0.920 119.291 120.200 0.018 0.000 2.042 32 E HA -0.099 4.249 4.350 -0.004 0.000 0.189 32 E C 2.186 178.793 176.600 0.012 0.000 0.974 32 E CA 1.558 57.967 56.400 0.013 0.000 0.806 32 E CB -0.360 29.347 29.700 0.012 0.000 0.769 32 E HN 0.781 nan 8.360 nan 0.000 0.451 33 T N -1.735 112.827 114.554 0.012 0.000 3.054 33 T HA -0.015 4.332 4.350 -0.004 0.000 0.259 33 T C 0.592 175.296 174.700 0.007 0.000 1.092 33 T CA 0.548 62.653 62.100 0.008 0.000 1.121 33 T CB 0.365 69.237 68.868 0.005 0.000 0.912 33 T HN -0.113 nan 8.240 nan 0.000 0.489 34 D N 0.901 121.308 120.400 0.013 0.000 3.036 34 D HA 0.280 4.918 4.640 -0.004 0.000 0.244 34 D C -2.542 173.775 176.300 0.028 0.000 1.337 34 D CA -1.610 52.398 54.000 0.013 0.000 0.829 34 D CB 1.258 42.059 40.800 0.002 0.000 1.478 34 D HN -0.085 nan 8.370 nan 0.000 0.570 35 P HA -0.069 nan 4.420 nan 0.000 0.216 35 P C -1.562 175.773 177.300 0.059 0.000 1.153 35 P CA 1.121 64.244 63.100 0.038 0.000 0.858 35 P CB -0.344 31.372 31.700 0.027 0.000 0.789 36 P HA -0.084 nan 4.420 nan 0.000 0.217 36 P C 1.546 178.927 177.300 0.135 0.000 1.150 36 P CA 1.438 64.589 63.100 0.085 0.000 0.832 36 P CB -0.282 31.455 31.700 0.062 0.000 0.787 37 R N -0.937 119.621 120.500 0.097 0.000 2.153 37 R HA 0.003 4.340 4.340 -0.004 0.000 0.218 37 R C 2.413 178.832 176.300 0.198 0.000 1.072 37 R CA 1.067 57.241 56.100 0.124 0.000 0.990 37 R CB -0.872 29.425 30.300 -0.005 0.000 0.889 37 R HN 0.186 nan 8.270 nan 0.000 0.452 38 S N 1.247 117.032 115.700 0.141 0.000 2.359 38 S HA -0.148 4.319 4.470 -0.004 0.000 0.224 38 S C 1.900 176.615 174.600 0.191 0.000 1.035 38 S CA 1.072 59.360 58.200 0.146 0.000 1.018 38 S CB -0.130 63.122 63.200 0.088 0.000 0.876 38 S HN 0.186 nan 8.310 nan 0.000 0.448 39 L N 0.544 121.868 121.223 0.169 0.000 2.017 39 L HA 0.025 4.362 4.340 -0.004 0.000 0.208 39 L C 1.957 178.967 176.870 0.232 0.000 1.073 39 L CA 2.133 57.075 54.840 0.170 0.000 0.745 39 L CB -1.094 41.037 42.059 0.120 0.000 0.894 39 L HN 0.648 nan 8.230 nan 0.000 0.432 40 W N -0.447 120.907 121.300 0.090 0.000 2.318 40 W HA -0.321 4.336 4.660 -0.004 0.000 0.313 40 W C 2.377 178.975 176.519 0.131 0.000 1.221 40 W CA 2.108 59.506 57.345 0.090 0.000 1.266 40 W CB -0.249 29.234 29.460 0.039 0.000 1.150 40 W HN 0.266 nan 8.180 nan 0.000 0.496 41 L N -0.004 121.520 121.223 0.503 0.000 2.109 41 L HA -0.195 4.142 4.340 -0.004 0.000 0.207 41 L C 2.736 179.747 176.870 0.236 0.000 1.086 41 L CA 2.446 57.534 54.840 0.413 0.000 0.760 41 L CB -1.482 40.809 42.059 0.385 0.000 0.910 41 L HN 0.216 nan 8.230 nan 0.000 0.437 42 H N -0.872 118.272 119.070 0.122 0.000 2.319 42 H HA -0.229 4.324 4.556 -0.005 0.000 0.299 42 H C 2.101 177.431 175.328 0.003 0.000 1.092 42 H CA 2.178 58.262 56.048 0.061 0.000 1.302 42 H CB 0.271 30.058 29.762 0.043 0.000 1.373 42 H HN 0.459 nan 8.280 nan 0.000 0.497 43 Q N 0.133 119.913 119.800 -0.033 0.000 2.050 43 Q HA -0.151 4.187 4.340 -0.004 0.000 0.202 43 Q C 2.343 178.198 176.000 -0.241 0.000 0.980 43 Q CA 1.876 57.589 55.803 -0.149 0.000 0.840 43 Q CB -0.770 27.888 28.738 -0.134 0.000 0.898 43 Q HN 0.439 nan 8.270 nan 0.000 0.424 44 F N 0.318 119.974 119.950 -0.491 0.000 2.095 44 F HA -0.222 4.302 4.527 -0.005 0.000 0.298 44 F C 1.929 177.634 175.800 -0.158 0.000 1.104 44 F CA 2.160 59.877 58.000 -0.472 0.000 1.232 44 F CB -0.606 37.939 39.000 -0.757 0.000 0.987 44 F HN 0.090 nan 8.300 nan 0.000 0.475 45 T N -0.524 114.062 114.554 0.053 0.000 2.821 45 T HA -0.178 4.170 4.350 -0.004 0.000 0.267 45 T C 2.244 176.829 174.700 -0.190 0.000 1.046 45 T CA 1.466 63.609 62.100 0.072 0.000 1.139 45 T CB -0.681 68.258 68.868 0.119 0.000 0.871 45 T HN 0.480 nan 8.240 nan 0.000 0.454 46 S N 1.772 117.295 115.700 -0.295 0.000 2.419 46 S HA -0.176 4.291 4.470 -0.004 0.000 0.235 46 S C 1.868 176.323 174.600 -0.241 0.000 1.019 46 S CA 1.020 59.042 58.200 -0.296 0.000 0.982 46 S CB -0.417 62.589 63.200 -0.323 0.000 0.789 46 S HN 0.589 nan 8.310 nan 0.000 0.490 47 Q N -0.390 119.246 119.800 -0.272 0.000 2.352 47 Q HA 0.252 4.590 4.340 -0.004 0.000 0.212 47 Q C 0.852 176.686 176.000 -0.277 0.000 0.888 47 Q CA 0.315 55.962 55.803 -0.261 0.000 0.934 47 Q CB 0.398 28.970 28.738 -0.278 0.000 1.093 47 Q HN 0.542 nan 8.270 nan 0.000 0.523 48 E N -0.604 119.415 120.200 -0.300 0.000 2.660 48 E HA 0.180 4.527 4.350 -0.004 0.000 0.216 48 E C 0.466 177.091 176.600 0.042 0.000 0.986 48 E CA 0.081 56.357 56.400 -0.206 0.000 1.037 48 E CB 1.078 30.481 29.700 -0.496 0.000 1.041 48 E HN 0.001 nan 8.360 nan 0.000 0.480 49 S N 0.411 116.042 115.700 -0.114 0.000 2.548 49 S HA 0.220 4.688 4.470 -0.004 0.000 0.215 49 S C 1.145 175.593 174.600 -0.253 0.000 0.976 49 S CA -0.051 57.961 58.200 -0.313 0.000 0.908 49 S CB 0.214 63.040 63.200 -0.624 0.000 0.781 49 S HN 0.228 nan 8.310 nan 0.000 0.519 50 I N 3.553 124.053 120.570 -0.117 0.000 2.320 50 I HA 0.209 4.377 4.170 -0.004 0.000 0.283 50 I C 0.055 176.174 176.117 0.003 0.000 1.086 50 I CA -0.146 61.111 61.300 -0.072 0.000 1.539 50 I CB -0.633 37.325 38.000 -0.071 0.000 1.504 50 I HN 0.311 nan 8.210 nan 0.000 0.661 51 Q N 0.651 120.490 119.800 0.065 0.000 2.776 51 Q HA 0.284 4.622 4.340 -0.004 0.000 0.289 51 Q C -1.498 174.627 176.000 0.208 0.000 0.912 51 Q CA -1.055 54.819 55.803 0.119 0.000 0.789 51 Q CB 1.219 30.031 28.738 0.123 0.000 1.498 51 Q HN 0.120 nan 8.270 nan 0.000 0.408 52 D N 0.004 120.501 120.400 0.162 0.000 2.423 52 D HA 0.177 4.814 4.640 -0.004 0.000 0.238 52 D C 1.348 177.746 176.300 0.162 0.000 1.142 52 D CA 1.433 55.526 54.000 0.155 0.000 0.884 52 D CB 0.988 41.847 40.800 0.098 0.000 1.199 52 D HN 0.663 nan 8.370 nan 0.000 0.438 53 G N 2.354 111.187 108.800 0.056 0.000 2.469 53 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.220 53 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.220 53 G C 1.194 176.104 174.900 0.017 0.000 1.136 53 G CA 0.518 45.526 45.100 -0.154 0.000 0.759 53 G HN 0.554 nan 8.290 nan 0.000 0.562 54 E N 0.617 120.848 120.200 0.052 0.000 2.106 54 E HA -0.056 4.291 4.350 -0.004 0.000 0.192 54 E C 2.735 179.396 176.600 0.103 0.000 0.984 54 E CA 0.511 56.957 56.400 0.076 0.000 0.806 54 E CB -0.240 29.497 29.700 0.060 0.000 0.750 54 E HN 0.289 nan 8.360 nan 0.000 0.458 55 R N 0.180 120.748 120.500 0.113 0.000 2.090 55 R HA -0.091 4.246 4.340 -0.004 0.000 0.228 55 R C 2.294 178.677 176.300 0.139 0.000 1.110 55 R CA 0.752 56.920 56.100 0.112 0.000 0.973 55 R CB -1.036 29.326 30.300 0.104 0.000 0.869 55 R HN 0.314 nan 8.270 nan 0.000 0.440 56 Y N 1.898 122.247 120.300 0.082 0.000 2.114 56 Y HA -0.226 4.323 4.550 -0.003 0.000 0.282 56 Y C 2.168 178.141 175.900 0.122 0.000 1.165 56 Y CA 1.622 59.791 58.100 0.116 0.000 1.148 56 Y CB -0.483 38.042 38.460 0.107 0.000 0.972 56 Y HN -0.091 nan 8.280 nan 0.000 0.504 57 L N 0.134 121.392 121.223 0.058 0.000 2.017 57 L HA -0.235 4.102 4.340 -0.004 0.000 0.208 57 L C 2.453 179.350 176.870 0.046 0.000 1.073 57 L CA 1.919 56.736 54.840 -0.039 0.000 0.745 57 L CB -0.619 41.506 42.059 0.110 0.000 0.894 57 L HN 0.277 nan 8.230 nan 0.000 0.432 58 E N -0.012 120.271 120.200 0.139 0.000 2.070 58 E HA -0.289 4.058 4.350 -0.004 0.000 0.197 58 E C 2.261 178.927 176.600 0.109 0.000 1.004 58 E CA 1.410 57.903 56.400 0.156 0.000 0.805 58 E CB -0.259 29.496 29.700 0.092 0.000 0.744 58 E HN 0.533 nan 8.360 nan 0.000 0.451 59 A N 0.991 123.848 122.820 0.062 0.000 1.902 59 A HA -0.176 4.142 4.320 -0.004 0.000 0.217 59 A C 2.174 179.818 177.584 0.101 0.000 1.181 59 A CA 1.201 53.307 52.037 0.115 0.000 0.623 59 A CB -0.567 18.519 19.000 0.144 0.000 0.818 59 A HN 0.239 nan 8.150 nan 0.000 0.443 60 L N -1.642 119.514 121.223 -0.111 0.000 2.083 60 L HA -0.047 4.290 4.340 -0.004 0.000 0.209 60 L C 2.088 178.761 176.870 -0.328 0.000 1.083 60 L CA 1.771 56.363 54.840 -0.414 0.000 0.752 60 L CB -0.800 40.902 42.059 -0.595 0.000 0.899 60 L HN 0.327 nan 8.230 nan 0.000 0.433 61 F N 0.187 120.012 119.950 -0.208 0.000 2.216 61 F HA -0.152 4.372 4.527 -0.004 0.000 0.300 61 F C 2.533 178.243 175.800 -0.150 0.000 1.085 61 F CA 1.272 59.143 58.000 -0.214 0.000 1.326 61 F CB -0.451 38.411 39.000 -0.230 0.000 1.027 61 F HN 0.084 nan 8.300 nan 0.000 0.497 62 R N -0.325 120.223 120.500 0.080 0.000 2.148 62 R HA -0.112 4.225 4.340 -0.004 0.000 0.227 62 R C 1.818 178.122 176.300 0.006 0.000 1.103 62 R CA 1.155 57.284 56.100 0.048 0.000 0.983 62 R CB -0.149 30.191 30.300 0.066 0.000 0.874 62 R HN 0.276 nan 8.270 nan 0.000 0.451 63 E N -0.189 119.977 120.200 -0.057 0.000 2.152 63 E HA 0.060 4.407 4.350 -0.004 0.000 0.195 63 E C 0.333 176.787 176.600 -0.243 0.000 0.934 63 E CA 0.687 57.025 56.400 -0.102 0.000 0.869 63 E CB 0.553 30.230 29.700 -0.040 0.000 0.842 63 E HN 0.114 nan 8.360 nan 0.000 0.472 64 Q N 0.668 120.277 119.800 -0.318 0.000 3.244 64 Q HA 0.209 4.546 4.340 -0.004 0.000 0.249 64 Q C -2.160 173.684 176.000 -0.261 0.000 0.951 64 Q CA -1.361 54.221 55.803 -0.368 0.000 0.740 64 Q CB 1.878 30.258 28.738 -0.597 0.000 1.334 64 Q HN 0.068 nan 8.270 nan 0.000 0.448 65 P HA -0.195 nan 4.420 nan 0.000 0.218 65 P C 0.934 178.249 177.300 0.026 0.000 1.149 65 P CA 1.312 64.414 63.100 0.002 0.000 0.817 65 P CB 0.273 32.095 31.700 0.202 0.000 0.785 66 D N 0.635 121.085 120.400 0.082 0.000 2.149 66 D HA -0.169 4.469 4.640 -0.004 0.000 0.198 66 D C 1.987 178.315 176.300 0.046 0.000 0.990 66 D CA 1.068 55.160 54.000 0.153 0.000 0.839 66 D CB -1.085 39.755 40.800 0.068 0.000 0.948 66 D HN 0.224 nan 8.370 nan 0.000 0.460 67 L N 0.468 121.629 121.223 -0.103 0.000 2.109 67 L HA 0.046 4.384 4.340 -0.004 0.000 0.207 67 L C 2.932 179.655 176.870 -0.244 0.000 1.086 67 L CA 1.242 56.005 54.840 -0.129 0.000 0.760 67 L CB -0.893 41.087 42.059 -0.133 0.000 0.910 67 L HN 0.161 nan 8.230 nan 0.000 0.437 68 G N 0.198 108.648 108.800 -0.584 0.000 2.446 68 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.217 68 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.217 68 G C 1.363 175.907 174.900 -0.593 0.000 1.168 68 G CA 0.649 45.053 45.100 -1.160 0.000 0.771 68 G HN 0.159 nan 8.290 nan 0.000 0.551 69 F N 0.839 120.737 119.950 -0.086 0.000 2.134 69 F HA 0.065 4.590 4.527 -0.005 0.000 0.299 69 F C 2.915 178.746 175.800 0.051 0.000 1.097 69 F CA 1.211 59.302 58.000 0.151 0.000 1.264 69 F CB -0.354 38.748 39.000 0.170 0.000 1.001 69 F HN -0.006 nan 8.300 nan 0.000 0.479 70 R N 0.054 120.657 120.500 0.172 0.000 2.081 70 R HA -0.137 4.200 4.340 -0.004 0.000 0.235 70 R C 2.238 178.579 176.300 0.069 0.000 1.131 70 R CA 1.570 57.729 56.100 0.098 0.000 0.960 70 R CB -0.586 29.748 30.300 0.057 0.000 0.856 70 R HN 0.290 nan 8.270 nan 0.000 0.436 71 I N 0.806 121.393 120.570 0.029 0.000 2.315 71 I HA -0.278 3.890 4.170 -0.004 0.000 0.248 71 I C 2.086 178.232 176.117 0.049 0.000 1.117 71 I CA 1.111 62.426 61.300 0.025 0.000 1.404 71 I CB -0.206 37.796 38.000 0.002 0.000 1.071 71 I HN 0.152 nan 8.210 nan 0.000 0.419 72 L N -0.076 121.197 121.223 0.083 0.000 2.012 72 L HA -0.244 4.093 4.340 -0.004 0.000 0.210 72 L C 2.608 179.544 176.870 0.109 0.000 1.073 72 L CA 1.752 56.664 54.840 0.120 0.000 0.748 72 L CB -1.261 40.920 42.059 0.205 0.000 0.891 72 L HN 0.258 nan 8.230 nan 0.000 0.431 73 T N -0.501 114.122 114.554 0.114 0.000 2.777 73 T HA -0.123 4.224 4.350 -0.004 0.000 0.266 73 T C 2.037 176.794 174.700 0.095 0.000 1.040 73 T CA 1.220 63.376 62.100 0.094 0.000 1.141 73 T CB -0.186 68.729 68.868 0.078 0.000 0.868 73 T HN 0.055 nan 8.240 nan 0.000 0.444 74 V N 2.764 122.730 119.914 0.087 0.000 2.343 74 V HA -0.211 3.906 4.120 -0.004 0.000 0.247 74 V C 2.686 178.844 176.094 0.108 0.000 1.051 74 V CA 2.021 64.384 62.300 0.105 0.000 1.036 74 V CB -0.710 31.160 31.823 0.077 0.000 0.654 74 V HN 0.554 nan 8.190 nan 0.000 0.451 75 R N 0.896 121.437 120.500 0.068 0.000 2.115 75 R HA -0.180 4.157 4.340 -0.004 0.000 0.230 75 R C 2.154 178.488 176.300 0.058 0.000 1.111 75 R CA 1.869 57.995 56.100 0.044 0.000 0.976 75 R CB -0.628 29.680 30.300 0.013 0.000 0.870 75 R HN 0.629 nan 8.270 nan 0.000 0.445 76 E N 0.659 120.905 120.200 0.077 0.000 2.058 76 E HA -0.304 4.043 4.350 -0.004 0.000 0.194 76 E C 1.858 178.519 176.600 0.102 0.000 0.997 76 E CA 1.635 58.083 56.400 0.080 0.000 0.801 76 E CB -0.192 29.558 29.700 0.084 0.000 0.746 76 E HN 0.581 nan 8.360 nan 0.000 0.450 77 H N 0.485 119.573 119.070 0.029 0.000 2.353 77 H HA -0.065 4.489 4.556 -0.004 0.000 0.300 77 H C 2.110 177.457 175.328 0.032 0.000 1.090 77 H CA 1.884 57.948 56.048 0.028 0.000 1.327 77 H CB -0.256 29.523 29.762 0.027 0.000 1.383 77 H HN 0.159 nan 8.280 nan 0.000 0.508 78 L N -0.412 120.788 121.223 -0.039 0.000 2.046 78 L HA -0.143 4.194 4.340 -0.004 0.000 0.208 78 L C 2.849 179.684 176.870 -0.059 0.000 1.077 78 L CA 0.982 55.769 54.840 -0.087 0.000 0.747 78 L CB -0.778 41.278 42.059 -0.004 0.000 0.896 78 L HN 0.436 nan 8.230 nan 0.000 0.432 79 A N 0.011 122.823 122.820 -0.014 0.000 1.883 79 A HA -0.286 4.032 4.320 -0.004 0.000 0.217 79 A C 2.174 179.744 177.584 -0.024 0.000 1.186 79 A CA 2.109 54.147 52.037 0.001 0.000 0.624 79 A CB -0.525 18.486 19.000 0.019 0.000 0.822 79 A HN 0.371 nan 8.150 nan 0.000 0.444 80 E N -0.352 119.821 120.200 -0.044 0.000 2.077 80 E HA -0.137 4.210 4.350 -0.004 0.000 0.193 80 E C 1.989 178.528 176.600 -0.101 0.000 0.989 80 E CA 1.630 57.997 56.400 -0.056 0.000 0.800 80 E CB -0.334 29.355 29.700 -0.018 0.000 0.746 80 E HN 0.659 nan 8.360 nan 0.000 0.452 81 M N -1.107 118.394 119.600 -0.165 0.000 2.296 81 M HA -0.101 4.376 4.480 -0.004 0.000 0.265 81 M C 1.652 177.958 176.300 0.011 0.000 1.064 81 M CA 0.770 55.994 55.300 -0.126 0.000 1.109 81 M CB 0.298 32.769 32.600 -0.214 0.000 1.396 81 M HN 0.017 nan 8.290 nan 0.000 0.430 82 V N -1.002 118.929 119.914 0.029 0.000 3.212 82 V HA 0.126 4.243 4.120 -0.004 0.000 0.244 82 V C 2.354 178.502 176.094 0.091 0.000 1.151 82 V CA 1.034 63.423 62.300 0.148 0.000 1.119 82 V CB -0.189 31.708 31.823 0.124 0.000 0.838 82 V HN 0.389 nan 8.190 nan 0.000 0.470 83 A N 0.310 123.134 122.820 0.007 0.000 1.892 83 A HA -0.286 4.031 4.320 -0.004 0.000 0.218 83 A C 1.806 179.377 177.584 -0.021 0.000 1.188 83 A CA 2.413 54.450 52.037 0.000 0.000 0.631 83 A CB -0.596 18.395 19.000 -0.015 0.000 0.822 83 A HN 0.514 nan 8.150 nan 0.000 0.447 84 D N -1.920 118.416 120.400 -0.106 0.000 2.371 84 D HA -0.020 4.618 4.640 -0.004 0.000 0.221 84 D C 1.158 177.383 176.300 -0.126 0.000 0.986 84 D CA 0.634 54.552 54.000 -0.137 0.000 0.899 84 D CB -0.228 40.457 40.800 -0.192 0.000 0.902 84 D HN 0.610 nan 8.370 nan 0.000 0.530 85 Y N 0.398 120.694 120.300 -0.006 0.000 2.457 85 Y HA 0.071 4.622 4.550 0.001 0.000 0.292 85 Y C 2.227 178.123 175.900 -0.007 0.000 1.125 85 Y CA 0.212 58.308 58.100 -0.006 0.000 1.254 85 Y CB -0.354 38.103 38.460 -0.006 0.000 1.012 85 Y HN -0.028 nan 8.280 nan 0.000 0.555 86 L N -0.115 121.192 121.223 0.140 0.000 2.093 86 L HA -0.131 4.206 4.340 -0.004 0.000 0.208 86 L C -0.430 176.470 176.870 0.049 0.000 1.085 86 L CA 1.019 55.906 54.840 0.080 0.000 0.755 86 L CB -1.674 40.416 42.059 0.051 0.000 0.904 86 L HN 0.160 nan 8.230 nan 0.000 0.435 87 P HA -0.186 nan 4.420 nan 0.000 0.216 87 P C 1.368 178.686 177.300 0.028 0.000 1.153 87 P CA 1.179 64.294 63.100 0.025 0.000 0.848 87 P CB 0.156 31.866 31.700 0.017 0.000 0.787 88 E N -0.474 119.752 120.200 0.044 0.000 2.047 88 E HA -0.129 4.219 4.350 -0.004 0.000 0.191 88 E C 1.991 178.611 176.600 0.032 0.000 0.987 88 E CA 1.448 57.873 56.400 0.041 0.000 0.799 88 E CB -0.965 28.770 29.700 0.059 0.000 0.752 88 E HN 0.092 nan 8.360 nan 0.000 0.449 89 M N -0.330 119.294 119.600 0.041 0.000 2.159 89 M HA -0.112 4.366 4.480 -0.004 0.000 0.263 89 M C 2.110 178.412 176.300 0.002 0.000 1.063 89 M CA 1.033 56.342 55.300 0.014 0.000 1.110 89 M CB -0.262 32.345 32.600 0.011 0.000 1.374 89 M HN 0.242 nan 8.290 nan 0.000 0.411 90 L N 0.534 121.761 121.223 0.006 0.000 2.005 90 L HA -0.125 4.213 4.340 -0.004 0.000 0.207 90 L C 2.406 179.273 176.870 -0.004 0.000 1.072 90 L CA 1.861 56.698 54.840 -0.004 0.000 0.744 90 L CB -0.635 41.423 42.059 -0.003 0.000 0.895 90 L HN 0.131 nan 8.230 nan 0.000 0.433 91 R N -0.246 120.255 120.500 0.002 0.000 2.080 91 R HA -0.152 4.185 4.340 -0.004 0.000 0.236 91 R C 2.228 178.527 176.300 -0.002 0.000 1.137 91 R CA 1.546 57.647 56.100 0.001 0.000 0.943 91 R CB -0.904 29.399 30.300 0.005 0.000 0.846 91 R HN 0.542 nan 8.270 nan 0.000 0.431 92 A N 0.790 123.610 122.820 -0.000 0.000 1.902 92 A HA -0.087 4.230 4.320 -0.004 0.000 0.217 92 A C 2.412 179.990 177.584 -0.009 0.000 1.181 92 A CA 1.795 53.830 52.037 -0.003 0.000 0.623 92 A CB -1.083 17.915 19.000 -0.003 0.000 0.818 92 A HN 0.495 nan 8.150 nan 0.000 0.443 93 G N -0.442 108.351 108.800 -0.012 0.000 2.402 93 G HA2 -0.169 3.788 3.960 -0.004 0.000 0.216 93 G HA3 -0.169 3.788 3.960 -0.004 0.000 0.216 93 G C 1.567 176.457 174.900 -0.017 0.000 1.162 93 G CA 1.029 46.119 45.100 -0.017 0.000 0.777 93 G HN 0.462 nan 8.290 nan 0.000 0.539 94 I N -0.044 120.517 120.570 -0.014 0.000 2.439 94 I HA -0.103 4.064 4.170 -0.004 0.000 0.251 94 I C 2.964 179.075 176.117 -0.010 0.000 1.139 94 I CA 0.765 62.057 61.300 -0.013 0.000 1.438 94 I CB 0.022 38.014 38.000 -0.013 0.000 1.085 94 I HN 0.232 nan 8.210 nan 0.000 0.427 95 Q N -0.077 119.718 119.800 -0.008 0.000 2.050 95 Q HA -0.261 4.076 4.340 -0.004 0.000 0.202 95 Q C 2.174 178.169 176.000 -0.008 0.000 0.980 95 Q CA 1.365 57.164 55.803 -0.007 0.000 0.840 95 Q CB -0.126 28.609 28.738 -0.005 0.000 0.898 95 Q HN 0.464 nan 8.270 nan 0.000 0.424 96 Q N -0.079 119.716 119.800 -0.009 0.000 2.119 96 Q HA -0.085 4.253 4.340 -0.004 0.000 0.201 96 Q C 2.033 178.026 176.000 -0.011 0.000 0.972 96 Q CA 1.453 57.250 55.803 -0.010 0.000 0.847 96 Q CB -0.388 28.343 28.738 -0.012 0.000 0.903 96 Q HN 0.387 nan 8.270 nan 0.000 0.433 97 A N 1.399 124.211 122.820 -0.013 0.000 1.898 97 A HA -0.184 4.133 4.320 -0.004 0.000 0.216 97 A C 1.905 179.482 177.584 -0.011 0.000 1.181 97 A CA 1.526 53.555 52.037 -0.014 0.000 0.620 97 A CB -0.429 18.561 19.000 -0.017 0.000 0.819 97 A HN 0.291 nan 8.150 nan 0.000 0.442 98 N N -0.236 118.458 118.700 -0.010 0.000 2.188 98 N HA -0.120 4.617 4.740 -0.004 0.000 0.184 98 N C 1.569 177.075 175.510 -0.007 0.000 1.018 98 N CA 1.356 54.401 53.050 -0.008 0.000 0.858 98 N CB -0.553 37.929 38.487 -0.007 0.000 0.989 98 N HN 0.426 nan 8.380 nan 0.000 0.426 99 L N 1.488 122.707 121.223 -0.007 0.000 2.012 99 L HA -0.204 4.134 4.340 -0.004 0.000 0.210 99 L C 2.362 179.228 176.870 -0.007 0.000 1.073 99 L CA 1.815 56.651 54.840 -0.006 0.000 0.748 99 L CB -0.952 41.103 42.059 -0.006 0.000 0.891 99 L HN 0.135 nan 8.230 nan 0.000 0.431 100 Q N -0.940 118.855 119.800 -0.008 0.000 2.061 100 Q HA -0.244 4.094 4.340 -0.004 0.000 0.204 100 Q C 2.165 178.160 176.000 -0.008 0.000 0.984 100 Q CA 1.977 57.776 55.803 -0.008 0.000 0.846 100 Q CB -0.375 28.357 28.738 -0.009 0.000 0.902 100 Q HN 0.578 nan 8.270 nan 0.000 0.421 101 Q N 0.260 120.055 119.800 -0.008 0.000 2.061 101 Q HA -0.160 4.178 4.340 -0.004 0.000 0.204 101 Q C 2.245 178.241 176.000 -0.006 0.000 0.984 101 Q CA 1.931 57.730 55.803 -0.007 0.000 0.846 101 Q CB -0.278 28.455 28.738 -0.008 0.000 0.902 101 Q HN 0.492 nan 8.270 nan 0.000 0.421 102 R N 0.132 120.628 120.500 -0.006 0.000 2.096 102 R HA -0.060 4.278 4.340 -0.004 0.000 0.235 102 R C 2.281 178.579 176.300 -0.005 0.000 1.127 102 R CA 1.123 57.220 56.100 -0.005 0.000 0.968 102 R CB -0.348 29.950 30.300 -0.004 0.000 0.861 102 R HN 0.218 nan 8.270 nan 0.000 0.440 103 A N 0.830 123.647 122.820 -0.005 0.000 1.898 103 A HA -0.158 4.159 4.320 -0.004 0.000 0.216 103 A C 2.060 179.641 177.584 -0.005 0.000 1.181 103 A CA 0.963 52.998 52.037 -0.005 0.000 0.620 103 A CB -0.254 18.743 19.000 -0.005 0.000 0.819 103 A HN 0.169 nan 8.150 nan 0.000 0.442 104 Q N -0.939 118.858 119.800 -0.005 0.000 2.084 104 Q HA -0.220 4.117 4.340 -0.004 0.000 0.202 104 Q C 2.109 178.107 176.000 -0.005 0.000 0.978 104 Q CA 2.027 57.827 55.803 -0.005 0.000 0.844 104 Q CB -0.229 28.506 28.738 -0.006 0.000 0.898 104 Q HN 0.791 nan 8.270 nan 0.000 0.426 105 Q N 0.187 119.984 119.800 -0.005 0.000 2.424 105 Q HA 0.057 4.394 4.340 -0.004 0.000 0.204 105 Q C 1.702 177.700 176.000 -0.004 0.000 0.933 105 Q CA 0.283 56.084 55.803 -0.004 0.000 0.929 105 Q CB -0.119 28.616 28.738 -0.004 0.000 1.037 105 Q HN 0.306 nan 8.270 nan 0.000 0.511 106 L N 0.392 121.613 121.223 -0.004 0.000 2.450 106 L HA -0.040 4.297 4.340 -0.004 0.000 0.224 106 L C 1.184 178.052 176.870 -0.003 0.000 1.149 106 L CA 0.590 55.429 54.840 -0.003 0.000 0.816 106 L CB -0.017 42.040 42.059 -0.003 0.000 0.932 106 L HN 0.339 nan 8.230 nan 0.000 0.449 107 E N 0.000 120.198 120.200 -0.003 0.000 2.725 107 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 107 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 107 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440