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 2a9n_1_M DATA FIRST_RESID 2 DATA SEQUENCE SVLTQPXSSV SAAPGQKVTI ScSGSTXSNI GNXXXXXNYV SWYQQHPGKA DATA SEQUENCE PKLMIYDXXX XXXXXVSKRP SGVPDRFSGS KSGXXNSASL DISGLQSEDE DATA SEQUENCE ADYYcAAWDD SXXXXXXXXX XXXXXXXXXX XXLSEFLFGT GTKLTVL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.583 174.600 -0.029 0.000 1.055 2 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 2 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 3 V N 3.041 122.938 119.914 -0.029 0.000 3.077 3 V HA 0.589 4.710 4.120 0.002 0.000 0.299 3 V C -0.956 175.126 176.094 -0.020 0.000 1.276 3 V CA -0.724 61.571 62.300 -0.008 0.000 0.993 3 V CB 1.943 33.784 31.823 0.029 0.000 1.076 3 V HN 0.901 nan 8.190 nan 0.000 0.434 4 L N 2.810 124.024 121.223 -0.015 0.000 2.326 4 L HA 0.589 4.930 4.340 0.002 0.000 0.278 4 L C 0.500 177.387 176.870 0.028 0.000 1.092 4 L CA -0.242 54.588 54.840 -0.017 0.000 0.810 4 L CB 1.598 43.626 42.059 -0.053 0.000 1.153 4 L HN 0.845 nan 8.230 nan 0.000 0.439 5 T N 0.224 114.795 114.554 0.028 0.000 2.767 5 T HA 0.509 4.860 4.350 0.002 0.000 0.288 5 T C -0.334 174.405 174.700 0.066 0.000 0.963 5 T CA -0.866 61.262 62.100 0.047 0.000 1.019 5 T CB 1.358 70.247 68.868 0.034 0.000 0.923 5 T HN 0.565 nan 8.240 nan 0.000 0.468 6 Q N 2.461 122.310 119.800 0.081 0.000 2.399 6 Q HA 0.512 4.853 4.340 0.002 0.000 0.276 6 Q C -2.349 173.694 176.000 0.072 0.000 1.098 6 Q CA -2.446 53.415 55.803 0.097 0.000 0.827 6 Q CB 2.023 30.838 28.738 0.127 0.000 1.386 6 Q HN 0.528 nan 8.270 nan 0.000 0.443 10 S N 0.798 116.513 115.700 0.024 0.000 2.537 10 S HA 0.755 5.226 4.470 0.002 0.000 0.271 10 S C -1.436 173.173 174.600 0.015 0.000 1.148 10 S CA 0.008 58.221 58.200 0.022 0.000 0.868 10 S CB 1.725 64.938 63.200 0.021 0.000 1.115 10 S HN 1.566 nan 8.310 nan 0.000 0.461 11 V N 1.035 120.956 119.914 0.012 0.000 3.049 11 V HA 1.018 5.139 4.120 0.002 0.000 0.309 11 V C -0.940 175.151 176.094 -0.005 0.000 1.148 11 V CA -0.327 61.971 62.300 -0.004 0.000 0.990 11 V CB 1.750 33.560 31.823 -0.022 0.000 1.039 11 V HN 0.976 nan 8.190 nan 0.000 0.430 12 S N 1.591 117.283 115.700 -0.014 0.000 2.541 12 S HA 1.022 5.493 4.470 0.002 0.000 0.271 12 S C -0.367 174.219 174.600 -0.023 0.000 1.133 12 S CA -0.074 58.119 58.200 -0.011 0.000 0.876 12 S CB 1.633 64.831 63.200 -0.003 0.000 1.105 12 S HN 1.938 nan 8.310 nan 0.000 0.470 13 A N 0.929 123.735 122.820 -0.023 0.000 2.588 13 A HA 0.950 5.271 4.320 0.002 0.000 0.290 13 A C -1.349 176.222 177.584 -0.021 0.000 1.136 13 A CA -0.534 51.486 52.037 -0.029 0.000 0.681 13 A CB 0.731 19.703 19.000 -0.047 0.000 1.282 13 A HN 1.275 nan 8.150 nan 0.000 0.421 14 A N 1.123 123.929 122.820 -0.023 0.000 2.312 14 A HA 0.832 5.154 4.320 0.002 0.000 0.326 14 A C -2.543 175.027 177.584 -0.023 0.000 1.172 14 A CA -1.805 50.221 52.037 -0.018 0.000 0.821 14 A CB -0.071 18.919 19.000 -0.015 0.000 1.166 14 A HN 0.561 nan 8.150 nan 0.000 0.493 15 P HA 0.061 nan 4.420 nan 0.000 0.269 15 P C 1.069 178.352 177.300 -0.029 0.000 1.200 15 P CA 1.797 64.884 63.100 -0.021 0.000 0.779 15 P CB 0.319 32.012 31.700 -0.010 0.000 0.841 16 G N -0.434 108.343 108.800 -0.037 0.000 2.189 16 G HA2 -0.274 3.687 3.960 0.002 0.000 0.267 16 G HA3 -0.274 3.687 3.960 0.002 0.000 0.267 16 G C 0.337 175.204 174.900 -0.054 0.000 0.975 16 G CA 0.353 45.427 45.100 -0.043 0.000 0.644 16 G HN 0.628 nan 8.290 nan 0.000 0.537 17 Q N -0.791 118.973 119.800 -0.060 0.000 2.298 17 Q HA 0.649 4.990 4.340 0.002 0.000 0.181 17 Q C -0.029 175.916 176.000 -0.092 0.000 1.004 17 Q CA -0.612 55.152 55.803 -0.066 0.000 1.050 17 Q CB 0.864 29.569 28.738 -0.055 0.000 1.254 17 Q HN 0.193 nan 8.270 nan 0.000 0.531 18 K N 0.473 120.818 120.400 -0.091 0.000 2.376 18 K HA 0.417 4.738 4.320 0.002 0.000 0.257 18 K C -1.328 175.204 176.600 -0.114 0.000 0.939 18 K CA -0.526 55.691 56.287 -0.116 0.000 0.809 18 K CB 1.426 33.863 32.500 -0.104 0.000 1.121 18 K HN 0.411 nan 8.250 nan 0.000 0.425 19 V N 0.015 119.841 119.914 -0.147 0.000 2.919 19 V HA 0.739 4.860 4.120 0.002 0.000 0.316 19 V C -0.683 175.312 176.094 -0.165 0.000 1.077 19 V CA -0.646 61.569 62.300 -0.141 0.000 0.977 19 V CB 1.901 33.634 31.823 -0.150 0.000 1.039 19 V HN 0.766 nan 8.190 nan 0.000 0.441 20 T N 3.656 118.128 114.554 -0.137 0.000 2.949 20 T HA 0.611 4.962 4.350 0.002 0.000 0.300 20 T C -0.508 174.122 174.700 -0.117 0.000 0.988 20 T CA -0.042 61.974 62.100 -0.140 0.000 0.993 20 T CB 0.841 69.652 68.868 -0.095 0.000 0.984 20 T HN 0.620 nan 8.240 nan 0.000 0.442 21 I N 3.623 124.094 120.570 -0.165 0.000 2.315 21 I HA 0.384 4.555 4.170 0.002 0.000 0.291 21 I C 0.730 176.860 176.117 0.023 0.000 1.006 21 I CA -0.504 60.748 61.300 -0.080 0.000 1.265 21 I CB 1.207 39.128 38.000 -0.132 0.000 1.387 21 I HN 0.587 nan 8.210 nan 0.000 0.475 22 S N 5.141 120.905 115.700 0.106 0.000 2.565 22 S HA 0.544 5.016 4.470 0.002 0.000 0.290 22 S C -0.610 174.133 174.600 0.239 0.000 1.150 22 S CA -0.751 57.548 58.200 0.166 0.000 1.058 22 S CB 1.826 65.079 63.200 0.088 0.000 1.032 22 S HN 0.746 nan 8.310 nan 0.000 0.510 23 c N 4.131 122.889 118.600 0.263 0.000 2.455 23 c HA 0.756 5.327 4.570 0.002 0.000 0.321 23 c C -0.100 174.039 174.090 0.082 0.000 1.102 23 c CA -0.322 56.107 56.329 0.167 0.000 1.413 23 c CB -0.496 42.071 42.510 0.095 0.000 1.952 23 c HN 1.001 nan 8.230 nan 0.000 0.428 24 S N 4.354 120.086 115.700 0.054 0.000 2.449 24 S HA 0.876 5.347 4.470 0.002 0.000 0.310 24 S C 0.221 174.822 174.600 0.003 0.000 1.096 24 S CA 0.091 58.308 58.200 0.029 0.000 1.095 24 S CB 1.718 64.937 63.200 0.031 0.000 1.007 24 S HN 1.147 nan 8.310 nan 0.000 0.474 25 G N 1.515 110.306 108.800 -0.015 0.000 3.392 25 G HA2 0.737 4.698 3.960 0.002 0.000 0.185 25 G HA3 0.737 4.698 3.960 0.002 0.000 0.185 25 G C -0.355 174.525 174.900 -0.033 0.000 1.206 25 G CA -0.012 45.067 45.100 -0.035 0.000 0.776 25 G HN 1.257 nan 8.290 nan 0.000 0.697 26 S N -1.581 114.091 115.700 -0.046 0.000 2.732 26 S HA 0.647 5.118 4.470 0.002 0.000 0.293 26 S C 0.223 174.798 174.600 -0.042 0.000 1.159 26 S CA 0.261 58.436 58.200 -0.041 0.000 0.847 26 S CB 1.099 64.271 63.200 -0.047 0.000 1.169 26 S HN 0.716 nan 8.310 nan 0.000 0.501 30 N N 2.472 121.115 118.700 -0.095 0.000 2.418 30 N HA 0.360 5.101 4.740 0.002 0.000 0.199 30 N C 1.670 177.130 175.510 -0.083 0.000 1.044 30 N CA 0.675 53.653 53.050 -0.120 0.000 0.943 30 N CB -0.474 37.906 38.487 -0.179 0.000 1.154 30 N HN 0.315 nan 8.380 nan 0.000 0.467 31 I N 1.000 121.525 120.570 -0.075 0.000 2.233 31 I HA 0.006 4.177 4.170 0.002 0.000 0.243 31 I C 2.543 178.643 176.117 -0.029 0.000 1.093 31 I CA 1.453 62.722 61.300 -0.051 0.000 1.380 31 I CB -1.706 36.271 38.000 -0.040 0.000 1.067 31 I HN 0.401 nan 8.210 nan 0.000 0.413 32 G N 2.366 111.149 108.800 -0.028 0.000 2.599 32 G HA2 -0.231 3.730 3.960 0.002 0.000 0.219 32 G HA3 -0.231 3.730 3.960 0.002 0.000 0.219 32 G C 0.985 175.869 174.900 -0.027 0.000 1.193 32 G CA 0.901 45.989 45.100 -0.021 0.000 0.778 32 G HN 0.376 nan 8.290 nan 0.000 0.589 40 Y N 0.575 120.917 120.300 0.069 0.000 2.480 40 Y HA 0.255 4.807 4.550 0.003 0.000 0.338 40 Y C 0.720 176.641 175.900 0.035 0.000 1.220 40 Y CA -0.083 58.059 58.100 0.071 0.000 1.430 40 Y CB 0.545 39.071 38.460 0.110 0.000 1.311 40 Y HN 0.202 nan 8.280 nan 0.000 0.575 41 V N 3.885 123.925 119.914 0.209 0.000 2.495 41 V HA 0.682 4.804 4.120 0.002 0.000 0.298 41 V C -0.793 175.308 176.094 0.012 0.000 1.031 41 V CA -0.454 61.859 62.300 0.022 0.000 0.871 41 V CB 1.375 33.170 31.823 -0.047 0.000 0.988 41 V HN 0.853 nan 8.190 nan 0.000 0.432 42 S N 5.038 120.683 115.700 -0.093 0.000 2.536 42 S HA 0.777 5.248 4.470 0.002 0.000 0.298 42 S C -1.404 172.939 174.600 -0.428 0.000 1.083 42 S CA -0.739 57.392 58.200 -0.114 0.000 0.995 42 S CB 1.498 64.722 63.200 0.041 0.000 1.058 42 S HN 0.701 nan 8.310 nan 0.000 0.488 43 W N 0.670 121.778 121.300 -0.320 0.000 2.666 43 W HA 0.677 5.338 4.660 0.002 0.000 0.334 43 W C -1.289 174.953 176.519 -0.462 0.000 1.051 43 W CA -0.637 56.594 57.345 -0.190 0.000 1.224 43 W CB 1.211 30.672 29.460 0.001 0.000 1.405 43 W HN 0.669 nan 8.180 nan 0.000 0.513 44 Y N 0.997 121.589 120.300 0.487 0.000 2.477 44 Y HA 0.360 4.911 4.550 0.002 0.000 0.347 44 Y C -0.097 175.906 175.900 0.171 0.000 0.981 44 Y CA -1.384 56.895 58.100 0.299 0.000 1.033 44 Y CB 2.144 40.772 38.460 0.280 0.000 1.245 44 Y HN 0.325 nan 8.280 nan 0.000 0.455 45 Q N 2.709 122.562 119.800 0.089 0.000 2.309 45 Q HA 0.466 4.807 4.340 0.002 0.000 0.264 45 Q C -1.502 174.368 176.000 -0.217 0.000 1.008 45 Q CA -0.848 54.757 55.803 -0.329 0.000 0.853 45 Q CB 1.946 30.424 28.738 -0.434 0.000 1.314 45 Q HN 0.813 nan 8.270 nan 0.000 0.448 46 Q N 3.104 122.712 119.800 -0.320 0.000 2.350 46 Q HA 0.226 4.567 4.340 0.002 0.000 0.255 46 Q C -1.526 174.342 176.000 -0.220 0.000 0.951 46 Q CA -0.610 55.093 55.803 -0.166 0.000 0.751 46 Q CB 1.031 29.779 28.738 0.017 0.000 1.296 46 Q HN 0.724 nan 8.270 nan 0.000 0.453 47 H N 3.640 122.686 119.070 -0.041 0.000 2.722 47 H HA 0.192 4.749 4.556 0.002 0.000 0.328 47 H C -2.145 173.180 175.328 -0.005 0.000 1.067 47 H CA -1.497 54.539 56.048 -0.020 0.000 1.447 47 H CB 0.540 30.296 29.762 -0.009 0.000 1.469 47 H HN 0.429 nan 8.280 nan 0.000 0.544 48 P HA -0.093 nan 4.420 nan 0.000 0.263 48 P C 1.144 178.480 177.300 0.060 0.000 1.168 48 P CA 1.557 64.698 63.100 0.069 0.000 0.759 48 P CB 0.464 32.200 31.700 0.059 0.000 0.782 49 G N 2.247 111.069 108.800 0.037 0.000 2.420 49 G HA2 -0.240 3.722 3.960 0.002 0.000 0.221 49 G HA3 -0.240 3.722 3.960 0.002 0.000 0.221 49 G C -0.037 174.875 174.900 0.019 0.000 1.117 49 G CA 0.452 45.567 45.100 0.024 0.000 0.657 49 G HN 0.637 nan 8.290 nan 0.000 0.512 50 K N 0.925 121.345 120.400 0.033 0.000 2.416 50 K HA 0.876 5.197 4.320 0.002 0.000 0.244 50 K C 0.435 177.042 176.600 0.011 0.000 1.044 50 K CA -0.209 56.093 56.287 0.026 0.000 0.972 50 K CB 1.016 33.542 32.500 0.043 0.000 1.286 50 K HN 0.878 nan 8.250 nan 0.000 0.500 51 A N 0.959 123.781 122.820 0.003 0.000 2.351 51 A HA 0.414 4.735 4.320 0.002 0.000 0.257 51 A C -2.169 175.410 177.584 -0.010 0.000 1.087 51 A CA -1.236 50.789 52.037 -0.019 0.000 0.798 51 A CB -0.637 18.351 19.000 -0.020 0.000 1.033 51 A HN 0.531 nan 8.150 nan 0.000 0.488 52 P HA 0.338 nan 4.420 nan 0.000 0.272 52 P C -0.688 176.647 177.300 0.058 0.000 1.240 52 P CA -0.324 62.778 63.100 0.003 0.000 0.791 52 P CB 0.487 32.157 31.700 -0.051 0.000 0.978 53 K N 1.079 121.550 120.400 0.119 0.000 2.427 53 K HA 0.366 4.687 4.320 0.002 0.000 0.252 53 K C -1.161 175.577 176.600 0.230 0.000 0.931 53 K CA -0.775 55.589 56.287 0.128 0.000 0.793 53 K CB 1.304 33.834 32.500 0.050 0.000 1.211 53 K HN 0.382 nan 8.250 nan 0.000 0.426 54 L N 6.706 128.065 121.223 0.227 0.000 2.325 54 L HA 0.092 4.433 4.340 0.002 0.000 0.284 54 L C 0.570 177.479 176.870 0.065 0.000 1.089 54 L CA -0.103 54.857 54.840 0.199 0.000 0.836 54 L CB 0.763 42.953 42.059 0.218 0.000 1.184 54 L HN 0.918 nan 8.230 nan 0.000 0.444 55 M N 5.434 125.037 119.600 0.005 0.000 2.398 55 M HA 0.230 4.711 4.480 0.002 0.000 0.261 55 M C 0.588 176.890 176.300 0.004 0.000 1.125 55 M CA 1.135 56.406 55.300 -0.048 0.000 1.183 55 M CB 0.048 32.606 32.600 -0.071 0.000 1.322 55 M HN 0.420 nan 8.290 nan 0.000 0.467 56 I N -0.114 120.500 120.570 0.073 0.000 2.656 56 I HA 0.284 4.455 4.170 0.002 0.000 0.292 56 I C -1.436 174.771 176.117 0.149 0.000 1.144 56 I CA -1.049 60.313 61.300 0.103 0.000 1.038 56 I CB 2.688 40.776 38.000 0.145 0.000 1.244 56 I HN 0.182 nan 8.210 nan 0.000 0.420 57 Y N 3.051 123.369 120.300 0.029 0.000 2.609 57 Y HA 0.713 5.264 4.550 0.001 0.000 0.342 57 Y C -0.538 175.332 175.900 -0.050 0.000 1.058 57 Y CA -1.056 57.035 58.100 -0.016 0.000 1.055 57 Y CB 0.831 39.264 38.460 -0.045 0.000 1.292 57 Y HN 0.613 nan 8.280 nan 0.000 0.476 68 S N -0.739 114.965 115.700 0.007 0.000 2.960 68 S HA 0.424 4.895 4.470 0.002 0.000 0.256 68 S C -0.034 174.488 174.600 -0.130 0.000 1.017 68 S CA -0.484 57.697 58.200 -0.031 0.000 1.144 68 S CB 0.252 63.449 63.200 -0.004 0.000 1.109 68 S HN 0.494 nan 8.310 nan 0.000 0.638 69 K N 1.997 122.216 120.400 -0.303 0.000 2.166 69 K HA 0.632 4.954 4.320 0.002 0.000 0.245 69 K C -0.414 175.885 176.600 -0.502 0.000 0.967 69 K CA -0.803 55.197 56.287 -0.479 0.000 0.863 69 K CB 1.503 33.493 32.500 -0.849 0.000 1.107 69 K HN 0.443 nan 8.250 nan 0.000 0.436 70 R N 0.748 121.079 120.500 -0.281 0.000 2.574 70 R HA 0.429 4.770 4.340 0.002 0.000 0.288 70 R C -2.908 173.439 176.300 0.079 0.000 1.004 70 R CA -1.844 54.213 56.100 -0.072 0.000 0.895 70 R CB 1.064 31.353 30.300 -0.020 0.000 1.191 70 R HN 0.333 nan 8.270 nan 0.000 0.444 71 P HA 0.059 nan 4.420 nan 0.000 0.272 71 P C -0.517 176.843 177.300 0.100 0.000 1.223 71 P CA -0.296 62.922 63.100 0.197 0.000 0.784 71 P CB 0.778 32.576 31.700 0.163 0.000 0.923 72 S N 0.740 116.490 115.700 0.083 0.000 2.575 72 S HA 0.317 4.789 4.470 0.002 0.000 0.295 72 S C 1.375 176.003 174.600 0.046 0.000 1.267 72 S CA 0.998 59.231 58.200 0.055 0.000 1.074 72 S CB -0.709 62.518 63.200 0.045 0.000 0.829 72 S HN 0.970 nan 8.310 nan 0.000 0.497 73 G N 1.657 110.483 108.800 0.043 0.000 2.135 73 G HA2 -0.159 3.802 3.960 0.002 0.000 0.183 73 G HA3 -0.159 3.802 3.960 0.002 0.000 0.183 73 G C -0.281 174.641 174.900 0.037 0.000 1.004 73 G CA -0.306 44.817 45.100 0.039 0.000 0.677 73 G HN 0.747 nan 8.290 nan 0.000 0.512 74 V N 1.984 121.921 119.914 0.039 0.000 2.487 74 V HA 0.596 4.717 4.120 0.002 0.000 0.298 74 V C -1.671 174.478 176.094 0.091 0.000 1.028 74 V CA -1.665 60.653 62.300 0.031 0.000 0.860 74 V CB 2.053 33.859 31.823 -0.028 0.000 0.991 74 V HN 0.221 nan 8.190 nan 0.000 0.427 75 P HA 0.119 nan 4.420 nan 0.000 0.268 75 P C 0.179 177.593 177.300 0.191 0.000 1.205 75 P CA -0.077 63.127 63.100 0.174 0.000 0.771 75 P CB 0.664 32.487 31.700 0.205 0.000 0.858 76 D N 2.649 123.108 120.400 0.099 0.000 2.392 76 D HA -0.159 4.482 4.640 0.002 0.000 0.228 76 D C 1.127 177.443 176.300 0.026 0.000 1.003 76 D CA 0.466 54.504 54.000 0.062 0.000 0.917 76 D CB -0.319 40.498 40.800 0.028 0.000 0.890 76 D HN 0.527 nan 8.370 nan 0.000 0.532 77 R N -0.875 119.629 120.500 0.007 0.000 2.299 77 R HA 0.118 4.459 4.340 0.002 0.000 0.197 77 R C -0.122 176.003 176.300 -0.292 0.000 0.971 77 R CA -0.084 55.933 56.100 -0.138 0.000 1.030 77 R CB -0.499 29.694 30.300 -0.178 0.000 0.932 77 R HN -0.034 nan 8.270 nan 0.000 0.477 78 F N 1.066 120.976 119.950 -0.067 0.000 2.405 78 F HA 0.386 4.913 4.527 0.001 0.000 0.355 78 F C 0.170 175.901 175.800 -0.115 0.000 1.121 78 F CA -0.320 57.618 58.000 -0.102 0.000 1.112 78 F CB 1.876 40.834 39.000 -0.070 0.000 1.126 78 F HN -0.091 nan 8.300 nan 0.000 0.481 79 S N 1.408 117.097 115.700 -0.019 0.000 2.600 79 S HA 0.888 5.359 4.470 0.002 0.000 0.300 79 S C -0.288 174.242 174.600 -0.117 0.000 1.087 79 S CA -0.823 57.340 58.200 -0.062 0.000 0.965 79 S CB 1.983 65.131 63.200 -0.087 0.000 1.089 79 S HN 0.833 nan 8.310 nan 0.000 0.496 80 G N 1.037 109.792 108.800 -0.075 0.000 2.701 80 G HA2 0.613 4.574 3.960 0.002 0.000 0.300 80 G HA3 0.613 4.574 3.960 0.002 0.000 0.300 80 G C -1.054 173.862 174.900 0.027 0.000 1.410 80 G CA -0.545 44.525 45.100 -0.049 0.000 1.014 80 G HN 0.829 nan 8.290 nan 0.000 0.509 81 S N 0.517 116.258 115.700 0.068 0.000 2.618 81 S HA 0.835 5.306 4.470 0.002 0.000 0.277 81 S C -1.026 173.645 174.600 0.119 0.000 1.138 81 S CA -1.002 57.240 58.200 0.072 0.000 0.844 81 S CB 2.705 65.924 63.200 0.031 0.000 1.127 81 S HN 0.717 nan 8.310 nan 0.000 0.474 82 K N 0.336 120.791 120.400 0.090 0.000 2.541 82 K HA 0.572 4.893 4.320 0.002 0.000 0.250 82 K C -1.623 175.012 176.600 0.057 0.000 0.950 82 K CA -0.288 56.052 56.287 0.089 0.000 0.805 82 K CB 1.979 34.533 32.500 0.090 0.000 1.166 82 K HN 0.631 nan 8.250 nan 0.000 0.430 83 S N 2.927 118.658 115.700 0.051 0.000 2.664 83 S HA 0.622 5.094 4.470 0.002 0.000 0.262 83 S C -0.463 174.154 174.600 0.028 0.000 1.229 83 S CA 0.443 58.663 58.200 0.034 0.000 1.151 83 S CB 0.570 63.787 63.200 0.028 0.000 1.054 83 S HN 1.082 nan 8.310 nan 0.000 0.483 88 S N -0.222 115.493 115.700 0.025 0.000 2.537 88 S HA 0.872 5.343 4.470 0.002 0.000 0.270 88 S C -1.040 173.609 174.600 0.081 0.000 1.142 88 S CA -0.646 57.582 58.200 0.046 0.000 0.870 88 S CB 2.657 65.885 63.200 0.047 0.000 1.112 88 S HN 0.166 nan 8.310 nan 0.000 0.466 89 A N 1.224 124.123 122.820 0.131 0.000 2.387 89 A HA 0.965 5.286 4.320 0.002 0.000 0.303 89 A C -0.335 177.462 177.584 0.354 0.000 1.145 89 A CA -0.923 51.250 52.037 0.227 0.000 0.801 89 A CB 1.858 21.009 19.000 0.251 0.000 1.342 89 A HN 1.120 nan 8.150 nan 0.000 0.440 90 S N -0.475 115.438 115.700 0.354 0.000 2.614 90 S HA 0.524 4.996 4.470 0.002 0.000 0.275 90 S C -1.627 172.874 174.600 -0.164 0.000 1.161 90 S CA -0.394 57.891 58.200 0.142 0.000 0.969 90 S CB 1.005 64.229 63.200 0.040 0.000 1.059 90 S HN 0.920 nan 8.310 nan 0.000 0.482 91 L N 3.837 124.670 121.223 -0.651 0.000 2.289 91 L HA 0.683 5.024 4.340 0.002 0.000 0.285 91 L C -1.096 175.483 176.870 -0.485 0.000 1.049 91 L CA 0.159 54.434 54.840 -0.941 0.000 0.804 91 L CB 1.275 42.356 42.059 -1.630 0.000 1.195 91 L HN 0.524 nan 8.230 nan 0.000 0.428 92 D N 4.935 125.122 120.400 -0.354 0.000 2.481 92 D HA 0.504 5.145 4.640 0.002 0.000 0.246 92 D C -0.913 175.196 176.300 -0.317 0.000 1.109 92 D CA 0.146 53.982 54.000 -0.273 0.000 0.845 92 D CB 1.331 42.017 40.800 -0.191 0.000 1.160 92 D HN 0.388 nan 8.370 nan 0.000 0.534 93 I N 2.053 122.393 120.570 -0.382 0.000 2.355 93 I HA 0.343 4.514 4.170 0.002 0.000 0.288 93 I C 0.286 176.173 176.117 -0.383 0.000 0.999 93 I CA -0.699 60.266 61.300 -0.558 0.000 1.163 93 I CB 1.390 38.991 38.000 -0.665 0.000 1.316 93 I HN 0.254 nan 8.210 nan 0.000 0.454 94 S N 3.551 119.041 115.700 -0.350 0.000 2.718 94 S HA 0.748 5.219 4.470 0.002 0.000 0.300 94 S C 0.759 175.230 174.600 -0.215 0.000 1.117 94 S CA -0.111 57.952 58.200 -0.228 0.000 1.002 94 S CB 1.676 64.774 63.200 -0.170 0.000 1.092 94 S HN 1.208 nan 8.310 nan 0.000 0.542 95 G N 0.239 108.953 108.800 -0.143 0.000 2.366 95 G HA2 -0.206 3.755 3.960 0.002 0.000 0.299 95 G HA3 -0.206 3.755 3.960 0.002 0.000 0.299 95 G C -0.285 174.546 174.900 -0.115 0.000 1.020 95 G CA 0.232 45.266 45.100 -0.110 0.000 1.026 95 G HN 1.053 nan 8.290 nan 0.000 0.512 96 L N 0.077 121.229 121.223 -0.118 0.000 2.499 96 L HA 0.353 4.694 4.340 0.002 0.000 0.273 96 L C 0.775 177.613 176.870 -0.053 0.000 1.195 96 L CA 0.622 55.395 54.840 -0.111 0.000 0.882 96 L CB 0.535 42.533 42.059 -0.101 0.000 1.133 96 L HN 0.532 nan 8.230 nan 0.000 0.483 97 Q N 1.928 121.714 119.800 -0.024 0.000 2.333 97 Q HA 0.323 4.664 4.340 0.002 0.000 0.266 97 Q C 0.773 176.799 176.000 0.045 0.000 1.053 97 Q CA 0.037 55.849 55.803 0.016 0.000 0.890 97 Q CB 1.579 30.338 28.738 0.036 0.000 1.337 97 Q HN 0.754 nan 8.270 nan 0.000 0.474 98 S N -1.019 114.710 115.700 0.048 0.000 2.496 98 S HA -0.114 4.357 4.470 0.002 0.000 0.224 98 S C 1.312 175.966 174.600 0.090 0.000 0.996 98 S CA 0.951 59.186 58.200 0.059 0.000 0.927 98 S CB -0.104 63.120 63.200 0.040 0.000 0.774 98 S HN 0.707 nan 8.310 nan 0.000 0.524 99 E N 1.205 121.468 120.200 0.106 0.000 2.285 99 E HA -0.112 4.240 4.350 0.002 0.000 0.194 99 E C 0.605 177.358 176.600 0.255 0.000 0.997 99 E CA 0.890 57.379 56.400 0.147 0.000 0.845 99 E CB -0.405 29.367 29.700 0.121 0.000 0.782 99 E HN 0.394 nan 8.360 nan 0.000 0.491 100 D N 1.782 122.326 120.400 0.239 0.000 2.310 100 D HA -0.111 4.530 4.640 0.002 0.000 0.212 100 D C 0.353 176.853 176.300 0.332 0.000 0.965 100 D CA 0.584 54.781 54.000 0.328 0.000 0.879 100 D CB -0.265 40.679 40.800 0.240 0.000 0.921 100 D HN 0.399 nan 8.370 nan 0.000 0.510 101 E N 0.560 120.903 120.200 0.239 0.000 2.606 101 E HA 0.202 4.553 4.350 0.002 0.000 0.248 101 E C -0.509 176.221 176.600 0.217 0.000 1.005 101 E CA -0.155 56.369 56.400 0.206 0.000 0.946 101 E CB 0.174 29.962 29.700 0.147 0.000 0.928 101 E HN 0.150 nan 8.360 nan 0.000 0.494 102 A N 4.460 127.381 122.820 0.168 0.000 2.437 102 A HA 0.206 4.527 4.320 0.002 0.000 0.296 102 A C -1.733 175.820 177.584 -0.053 0.000 0.974 102 A CA -0.893 51.128 52.037 -0.027 0.000 0.592 102 A CB 0.471 19.230 19.000 -0.402 0.000 1.405 102 A HN 0.609 nan 8.150 nan 0.000 0.478 103 D N 0.152 120.434 120.400 -0.196 0.000 2.255 103 D HA 0.588 5.229 4.640 0.002 0.000 0.249 103 D C -1.160 174.882 176.300 -0.429 0.000 1.078 103 D CA 0.958 54.840 54.000 -0.197 0.000 0.896 103 D CB 0.536 41.233 40.800 -0.172 0.000 1.194 103 D HN 0.372 nan 8.370 nan 0.000 0.429 104 Y N 0.718 120.898 120.300 -0.201 0.000 2.391 104 Y HA 0.374 4.925 4.550 0.002 0.000 0.341 104 Y C -0.700 175.136 175.900 -0.107 0.000 0.965 104 Y CA -0.908 57.179 58.100 -0.021 0.000 1.067 104 Y CB 1.422 39.944 38.460 0.104 0.000 1.199 104 Y HN 0.237 nan 8.280 nan 0.000 0.450 105 Y N 1.961 122.534 120.300 0.456 0.000 2.409 105 Y HA 0.557 5.108 4.550 0.002 0.000 0.343 105 Y C 0.088 176.190 175.900 0.337 0.000 0.973 105 Y CA -1.469 56.859 58.100 0.379 0.000 1.064 105 Y CB 1.450 40.099 38.460 0.314 0.000 1.207 105 Y HN 0.777 nan 8.280 nan 0.000 0.452 106 c N 0.858 119.549 118.600 0.151 0.000 2.401 106 c HA 1.055 5.627 4.570 0.002 0.000 0.356 106 c C -0.079 173.953 174.090 -0.097 0.000 1.192 106 c CA -0.684 55.351 56.329 -0.490 0.000 2.028 106 c CB 0.727 42.506 42.510 -1.219 0.000 2.344 106 c HN 1.100 nan 8.230 nan 0.000 0.525 107 A N 0.421 123.077 122.820 -0.273 0.000 2.597 107 A HA 1.023 5.344 4.320 0.002 0.000 0.292 107 A C -0.803 176.485 177.584 -0.493 0.000 1.057 107 A CA 0.099 51.912 52.037 -0.374 0.000 0.674 107 A CB 0.746 19.584 19.000 -0.269 0.000 1.278 107 A HN 2.885 nan 8.150 nan 0.000 0.416 108 A N 0.142 122.448 122.820 -0.857 0.000 2.581 108 A HA 0.558 4.879 4.320 0.002 0.000 0.294 108 A C -1.182 176.051 177.584 -0.586 0.000 1.035 108 A CA -0.273 51.438 52.037 -0.543 0.000 0.684 108 A CB 0.158 19.006 19.000 -0.253 0.000 1.282 108 A HN 1.883 nan 8.150 nan 0.000 0.417 109 W N 1.764 122.840 121.300 -0.372 0.000 2.150 109 W HA 0.429 5.090 4.660 0.002 0.000 0.341 109 W C -1.147 175.279 176.519 -0.157 0.000 1.276 109 W CA 0.830 58.067 57.345 -0.180 0.000 1.238 109 W CB 1.007 30.474 29.460 0.011 0.000 1.128 109 W HN 0.763 nan 8.180 nan 0.000 0.581 110 D N 2.904 122.764 120.400 -0.899 0.000 2.408 110 D HA 0.089 4.731 4.640 0.002 0.000 0.243 110 D C 0.475 176.387 176.300 -0.647 0.000 1.075 110 D CA -0.273 53.361 54.000 -0.611 0.000 0.832 110 D CB 1.307 41.794 40.800 -0.521 0.000 1.162 110 D HN 0.282 nan 8.370 nan 0.000 0.515 111 D N 1.316 121.589 120.400 -0.211 0.000 2.269 111 D HA -0.027 4.615 4.640 0.002 0.000 0.208 111 D C 0.427 176.697 176.300 -0.049 0.000 0.963 111 D CA 0.671 54.663 54.000 -0.013 0.000 0.864 111 D CB 0.473 41.304 40.800 0.051 0.000 0.936 111 D HN 0.248 nan 8.370 nan 0.000 0.505 135 S N 1.133 116.646 115.700 -0.312 0.000 3.711 135 S HA -0.162 4.309 4.470 0.002 0.000 0.374 135 S C 0.150 174.411 174.600 -0.565 0.000 0.969 135 S CA 1.166 59.193 58.200 -0.289 0.000 1.198 135 S CB -1.232 62.019 63.200 0.085 0.000 0.903 135 S HN 0.558 nan 8.310 nan 0.000 0.493 136 E N -0.697 118.822 120.200 -1.135 0.000 2.383 136 E HA 0.516 4.867 4.350 0.002 0.000 0.275 136 E C -0.897 175.209 176.600 -0.823 0.000 0.918 136 E CA -0.838 55.118 56.400 -0.739 0.000 0.764 136 E CB 1.378 30.878 29.700 -0.334 0.000 1.252 136 E HN 0.189 nan 8.360 nan 0.000 0.449 137 F N 2.500 122.282 119.950 -0.281 0.000 2.420 137 F HA 0.340 4.869 4.527 0.002 0.000 0.352 137 F C -0.776 174.872 175.800 -0.254 0.000 1.108 137 F CA -0.352 57.585 58.000 -0.105 0.000 1.162 137 F CB 0.425 39.462 39.000 0.061 0.000 1.118 137 F HN 0.200 nan 8.300 nan 0.000 0.510 138 L N 6.875 127.718 121.223 -0.634 0.000 2.322 138 L HA 0.429 4.770 4.340 0.002 0.000 0.281 138 L C -0.836 175.721 176.870 -0.523 0.000 1.014 138 L CA -0.699 53.889 54.840 -0.421 0.000 0.815 138 L CB 1.491 43.347 42.059 -0.338 0.000 1.247 138 L HN 0.523 nan 8.230 nan 0.000 0.421 139 F N 0.181 120.087 119.950 -0.074 0.000 2.432 139 F HA 0.568 5.096 4.527 0.002 0.000 0.329 139 F C 1.190 177.000 175.800 0.016 0.000 1.076 139 F CA -0.355 57.633 58.000 -0.020 0.000 1.018 139 F CB 1.717 40.692 39.000 -0.041 0.000 1.201 139 F HN 0.476 nan 8.300 nan 0.000 0.489 140 G N 0.026 109.027 108.800 0.336 0.000 2.651 140 G HA2 0.296 4.257 3.960 0.002 0.000 0.260 140 G HA3 0.296 4.257 3.960 0.002 0.000 0.260 140 G C 0.631 175.733 174.900 0.337 0.000 1.216 140 G CA -0.218 45.035 45.100 0.256 0.000 0.913 140 G HN 0.691 nan 8.290 nan 0.000 0.535 141 T N -1.261 113.433 114.554 0.233 0.000 3.043 141 T HA 0.399 4.750 4.350 0.002 0.000 0.263 141 T C 1.197 176.051 174.700 0.256 0.000 1.094 141 T CA 0.863 63.094 62.100 0.218 0.000 1.127 141 T CB -0.260 68.682 68.868 0.123 0.000 0.905 141 T HN 2.075 nan 8.240 nan 0.000 0.490 142 G N 0.256 109.137 108.800 0.136 0.000 2.770 142 G HA2 0.136 4.097 3.960 0.002 0.000 0.686 142 G HA3 0.136 4.097 3.960 0.002 0.000 0.686 142 G C -0.694 174.140 174.900 -0.110 0.000 1.180 142 G CA -0.805 44.146 45.100 -0.248 0.000 0.767 142 G HN 0.286 nan 8.290 nan 0.000 0.646 143 T N 2.137 116.618 114.554 -0.122 0.000 2.847 143 T HA 0.456 4.808 4.350 0.002 0.000 0.291 143 T C 0.259 174.973 174.700 0.024 0.000 0.998 143 T CA -0.603 61.500 62.100 0.005 0.000 0.967 143 T CB 1.434 70.347 68.868 0.076 0.000 0.954 143 T HN 0.688 nan 8.240 nan 0.000 0.441 144 K N 3.794 124.208 120.400 0.023 0.000 2.338 144 K HA 0.319 4.640 4.320 0.002 0.000 0.290 144 K C -0.471 176.175 176.600 0.077 0.000 1.069 144 K CA -0.653 55.662 56.287 0.047 0.000 0.941 144 K CB 0.249 32.768 32.500 0.032 0.000 1.023 144 K HN 0.343 nan 8.250 nan 0.000 0.477 145 L N 5.006 126.312 121.223 0.137 0.000 2.265 145 L HA 0.319 4.660 4.340 0.002 0.000 0.288 145 L C -0.891 176.037 176.870 0.096 0.000 1.058 145 L CA 0.350 55.257 54.840 0.112 0.000 0.809 145 L CB 1.225 43.375 42.059 0.151 0.000 1.179 145 L HN 0.668 nan 8.230 nan 0.000 0.429 146 T N 2.471 117.059 114.554 0.056 0.000 2.812 146 T HA 0.583 4.934 4.350 0.002 0.000 0.282 146 T C -0.496 174.224 174.700 0.032 0.000 0.990 146 T CA -0.719 61.410 62.100 0.049 0.000 0.960 146 T CB 1.284 70.174 68.868 0.038 0.000 0.948 146 T HN 0.285 nan 8.240 nan 0.000 0.438 147 V N 5.085 125.022 119.914 0.037 0.000 2.318 147 V HA 0.246 4.368 4.120 0.002 0.000 0.271 147 V C 0.259 176.364 176.094 0.018 0.000 1.030 147 V CA -0.891 61.423 62.300 0.023 0.000 0.844 147 V CB 0.251 32.092 31.823 0.030 0.000 1.015 147 V HN 0.719 nan 8.190 nan 0.000 0.460 148 L N 0.000 121.229 121.223 0.009 0.000 2.949 148 L HA 0.000 4.341 4.340 0.002 0.000 0.249 148 L CA 0.000 54.845 54.840 0.008 0.000 0.813 148 L CB 0.000 42.061 42.059 0.003 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502