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 2qzi_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXKLINTTWT HQELVNNQLD NTDAFLVETY SAGNTDVVFT QAPKHYELLI DATA SEQUENCE SNKHRAVKDN ELEVIREFFL KRKIDKDIVL XDKLRTVHTD KLIEISFPTT DATA SEQUENCE V 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.577 177.584 -0.012 0.000 1.274 0 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 0 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 L N 5.155 126.293 121.223 -0.141 0.000 2.418 3 L HA 0.405 4.745 4.340 0.000 0.000 0.274 3 L C -0.238 176.640 176.870 0.013 0.000 1.135 3 L CA -0.156 54.630 54.840 -0.090 0.000 0.870 3 L CB 0.656 42.530 42.059 -0.308 0.000 1.154 3 L HN 0.740 nan 8.230 nan 0.000 0.462 4 I N 3.454 124.101 120.570 0.130 0.000 2.441 4 I HA 0.454 4.624 4.170 0.000 0.000 0.295 4 I C -0.215 176.009 176.117 0.179 0.000 0.994 4 I CA -0.579 60.808 61.300 0.145 0.000 1.144 4 I CB 1.446 39.507 38.000 0.101 0.000 1.314 4 I HN 0.533 nan 8.210 nan 0.000 0.445 5 N N 4.355 123.103 118.700 0.081 0.000 2.442 5 N HA 0.138 4.878 4.740 0.000 0.000 0.265 5 N C 0.370 175.879 175.510 -0.002 0.000 1.138 5 N CA 0.343 53.242 53.050 -0.252 0.000 0.956 5 N CB 1.064 39.440 38.487 -0.186 0.000 1.067 5 N HN 0.839 nan 8.380 nan 0.000 0.474 6 T N -0.850 113.673 114.554 -0.051 0.000 3.132 6 T HA 0.089 4.439 4.350 0.000 0.000 0.274 6 T C 1.336 176.142 174.700 0.178 0.000 1.011 6 T CA -0.225 61.961 62.100 0.144 0.000 0.899 6 T CB -0.164 68.778 68.868 0.124 0.000 1.089 6 T HN 0.312 nan 8.240 nan 0.000 0.543 7 T N 2.002 116.623 114.554 0.111 0.000 2.699 7 T HA -0.106 4.244 4.350 0.000 0.000 0.268 7 T C 1.709 176.526 174.700 0.195 0.000 1.036 7 T CA 1.790 63.961 62.100 0.119 0.000 1.147 7 T CB -0.464 68.447 68.868 0.070 0.000 0.862 7 T HN 0.825 nan 8.240 nan 0.000 0.446 8 W N 2.555 123.878 121.300 0.039 0.000 2.611 8 W HA 0.061 4.721 4.660 -0.000 0.000 0.251 8 W C 0.949 177.483 176.519 0.025 0.000 1.265 8 W CA 1.340 58.702 57.345 0.029 0.000 1.295 8 W CB -1.490 27.978 29.460 0.014 0.000 1.129 8 W HN 0.358 nan 8.180 nan 0.000 0.630 9 T N -2.740 111.459 114.554 -0.592 0.000 3.132 9 T HA 0.186 4.536 4.350 0.000 0.000 0.274 9 T C -0.368 174.020 174.700 -0.521 0.000 1.011 9 T CA -0.029 61.660 62.100 -0.684 0.000 0.899 9 T CB -0.832 67.480 68.868 -0.927 0.000 1.089 9 T HN 0.141 nan 8.240 nan 0.000 0.543 10 H N 0.950 119.914 119.070 -0.176 0.000 2.591 10 H HA 0.405 4.961 4.556 0.000 0.000 0.241 10 H C 1.378 176.676 175.328 -0.050 0.000 1.292 10 H CA -0.530 55.461 56.048 -0.094 0.000 1.022 10 H CB 0.554 30.281 29.762 -0.059 0.000 1.875 10 H HN 0.048 nan 8.280 nan 0.000 0.570 11 Q N 0.243 120.041 119.800 -0.003 0.000 2.167 11 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 11 Q C 1.658 177.669 176.000 0.019 0.000 0.970 11 Q CA 1.003 56.819 55.803 0.021 0.000 0.855 11 Q CB 0.363 29.107 28.738 0.010 0.000 0.911 11 Q HN 0.674 nan 8.270 nan 0.000 0.438 12 E N 0.284 120.483 120.200 -0.002 0.000 2.031 12 E HA -0.175 4.175 4.350 0.000 0.000 0.193 12 E C 2.034 178.649 176.600 0.025 0.000 0.994 12 E CA 0.755 57.157 56.400 0.003 0.000 0.800 12 E CB -0.018 29.674 29.700 -0.014 0.000 0.752 12 E HN 0.140 nan 8.360 nan 0.000 0.447 13 L N 0.713 121.965 121.223 0.047 0.000 2.012 13 L HA -0.175 4.165 4.340 0.000 0.000 0.210 13 L C 2.276 179.175 176.870 0.048 0.000 1.073 13 L CA 1.422 56.296 54.840 0.057 0.000 0.748 13 L CB -0.568 41.548 42.059 0.095 0.000 0.891 13 L HN -0.026 nan 8.230 nan 0.000 0.431 14 V N 0.481 120.431 119.914 0.061 0.000 2.255 14 V HA -0.318 3.802 4.120 0.000 0.000 0.247 14 V C 2.420 178.535 176.094 0.034 0.000 1.051 14 V CA 2.192 64.521 62.300 0.049 0.000 1.018 14 V CB -0.898 30.963 31.823 0.064 0.000 0.641 14 V HN 0.560 nan 8.190 nan 0.000 0.445 15 N N 0.095 118.815 118.700 0.034 0.000 2.188 15 N HA -0.157 4.583 4.740 0.000 0.000 0.184 15 N C 1.834 177.356 175.510 0.020 0.000 1.018 15 N CA 1.219 54.285 53.050 0.027 0.000 0.858 15 N CB -0.537 37.965 38.487 0.025 0.000 0.989 15 N HN 0.565 nan 8.380 nan 0.000 0.426 16 N N 0.943 119.654 118.700 0.018 0.000 2.104 16 N HA -0.157 4.583 4.740 0.000 0.000 0.190 16 N C 1.365 176.881 175.510 0.010 0.000 1.024 16 N CA 1.024 54.082 53.050 0.013 0.000 0.853 16 N CB 0.229 38.724 38.487 0.012 0.000 1.008 16 N HN 0.261 nan 8.380 nan 0.000 0.424 17 Q N 0.677 120.482 119.800 0.009 0.000 2.083 17 Q HA -0.026 4.314 4.340 0.000 0.000 0.198 17 Q C 2.378 178.376 176.000 -0.004 0.000 0.969 17 Q CA 0.707 56.508 55.803 -0.002 0.000 0.838 17 Q CB -0.365 28.366 28.738 -0.011 0.000 0.900 17 Q HN 0.472 nan 8.270 nan 0.000 0.436 18 L N 0.791 122.017 121.223 0.005 0.000 2.093 18 L HA -0.171 4.169 4.340 0.000 0.000 0.208 18 L C 1.689 178.571 176.870 0.021 0.000 1.085 18 L CA 0.958 55.806 54.840 0.015 0.000 0.755 18 L CB -0.341 41.736 42.059 0.031 0.000 0.904 18 L HN 0.068 nan 8.230 nan 0.000 0.435 19 D N -0.088 120.323 120.400 0.018 0.000 2.224 19 D HA -0.115 4.525 4.640 0.000 0.000 0.205 19 D C 1.287 177.595 176.300 0.015 0.000 0.965 19 D CA 1.096 55.106 54.000 0.017 0.000 0.852 19 D CB -0.088 40.721 40.800 0.015 0.000 0.947 19 D HN 0.394 nan 8.370 nan 0.000 0.494 20 N N -1.472 117.235 118.700 0.011 0.000 2.159 20 N HA 0.063 4.803 4.740 0.000 0.000 0.217 20 N C -0.156 175.360 175.510 0.009 0.000 1.223 20 N CA 0.074 53.130 53.050 0.010 0.000 0.896 20 N CB 1.400 39.892 38.487 0.008 0.000 1.064 20 N HN 0.061 nan 8.380 nan 0.000 0.518 21 T N -2.617 111.941 114.554 0.007 0.000 2.716 21 T HA 0.174 4.524 4.350 0.000 0.000 0.286 21 T C -0.013 174.692 174.700 0.008 0.000 1.052 21 T CA -0.706 61.398 62.100 0.007 0.000 1.024 21 T CB 1.276 70.142 68.868 -0.004 0.000 1.349 21 T HN -0.046 nan 8.240 nan 0.000 0.525 22 D N 0.215 120.622 120.400 0.011 0.000 2.363 22 D HA 0.158 4.798 4.640 0.000 0.000 0.220 22 D C 0.970 177.237 176.300 -0.055 0.000 0.994 22 D CA 0.008 54.017 54.000 0.015 0.000 0.890 22 D CB -0.859 39.977 40.800 0.058 0.000 0.906 22 D HN 0.832 nan 8.370 nan 0.000 0.530 23 A N 0.362 123.107 122.820 -0.125 0.000 2.520 23 A HA 0.342 4.662 4.320 0.000 0.000 0.245 23 A C 0.357 177.856 177.584 -0.143 0.000 1.072 23 A CA -0.408 51.470 52.037 -0.265 0.000 0.761 23 A CB -0.400 18.468 19.000 -0.220 0.000 1.004 23 A HN 0.363 nan 8.150 nan 0.000 0.499 24 F N 0.923 120.802 119.950 -0.119 0.000 2.682 24 F HA 0.523 5.050 4.527 -0.000 0.000 0.308 24 F C -0.094 175.670 175.800 -0.061 0.000 1.093 24 F CA -0.617 57.338 58.000 -0.074 0.000 1.244 24 F CB 0.148 39.108 39.000 -0.068 0.000 1.052 24 F HN 0.367 nan 8.300 nan 0.000 0.573 25 L N 2.107 123.212 121.223 -0.195 0.000 2.438 25 L HA 0.803 5.143 4.340 0.000 0.000 0.270 25 L C -1.873 174.896 176.870 -0.168 0.000 0.972 25 L CA -0.825 53.958 54.840 -0.096 0.000 0.831 25 L CB 2.258 44.262 42.059 -0.092 0.000 1.273 25 L HN -0.153 nan 8.230 nan 0.000 0.405 26 V N 4.153 124.043 119.914 -0.039 0.000 2.524 26 V HA 0.518 4.638 4.120 0.000 0.000 0.297 26 V C -0.779 175.363 176.094 0.079 0.000 1.035 26 V CA -0.490 61.799 62.300 -0.017 0.000 0.867 26 V CB 1.901 33.718 31.823 -0.010 0.000 1.004 26 V HN 0.821 nan 8.190 nan 0.000 0.426 27 E N 1.972 122.269 120.200 0.162 0.000 2.317 27 E HA 0.733 5.083 4.350 0.000 0.000 0.270 27 E C -0.768 175.945 176.600 0.187 0.000 0.885 27 E CA -0.792 55.734 56.400 0.211 0.000 0.760 27 E CB 2.852 32.818 29.700 0.444 0.000 1.227 27 E HN 0.781 nan 8.360 nan 0.000 0.434 28 T N -0.902 113.641 114.554 -0.018 0.000 2.887 28 T HA 0.667 5.017 4.350 0.000 0.000 0.288 28 T C -0.960 173.613 174.700 -0.213 0.000 1.021 28 T CA -0.580 61.484 62.100 -0.060 0.000 1.000 28 T CB 0.753 69.423 68.868 -0.330 0.000 1.034 28 T HN 0.394 nan 8.240 nan 0.000 0.467 29 Y N -0.406 119.922 120.300 0.046 0.000 2.638 29 Y HA 0.703 5.253 4.550 -0.000 0.000 0.339 29 Y C 0.162 176.085 175.900 0.039 0.000 1.084 29 Y CA -1.172 56.979 58.100 0.086 0.000 1.068 29 Y CB 2.765 41.334 38.460 0.181 0.000 1.294 29 Y HN 0.751 nan 8.280 nan 0.000 0.480 30 S N 0.664 116.499 115.700 0.225 0.000 2.547 30 S HA 0.781 5.251 4.470 0.000 0.000 0.281 30 S C -1.370 173.302 174.600 0.121 0.000 1.118 30 S CA -0.709 57.575 58.200 0.141 0.000 0.947 30 S CB 1.481 64.749 63.200 0.112 0.000 1.053 30 S HN 0.679 nan 8.310 nan 0.000 0.482 31 A N 2.617 125.490 122.820 0.089 0.000 2.536 31 A HA 0.757 5.077 4.320 0.000 0.000 0.329 31 A C 0.896 178.510 177.584 0.050 0.000 1.321 31 A CA 0.070 52.139 52.037 0.053 0.000 0.804 31 A CB -0.481 18.540 19.000 0.036 0.000 1.126 31 A HN 1.602 nan 8.150 nan 0.000 0.480 32 G N 3.139 111.966 108.800 0.045 0.000 2.583 32 G HA2 -0.383 3.577 3.960 0.000 0.000 0.292 32 G HA3 -0.383 3.577 3.960 0.000 0.000 0.292 32 G C 0.664 175.598 174.900 0.056 0.000 1.203 32 G CA 0.825 45.950 45.100 0.040 0.000 0.987 32 G HN 1.655 nan 8.290 nan 0.000 0.554 33 N N 0.643 119.380 118.700 0.060 0.000 2.383 33 N HA 0.202 4.942 4.740 0.000 0.000 0.192 33 N C 0.688 176.275 175.510 0.128 0.000 1.141 33 N CA 1.299 54.416 53.050 0.111 0.000 0.851 33 N CB -0.089 38.478 38.487 0.134 0.000 0.976 33 N HN 0.598 nan 8.380 nan 0.000 0.465 34 T N 1.337 115.945 114.554 0.090 0.000 2.832 34 T HA 0.156 4.506 4.350 0.000 0.000 0.296 34 T C -0.683 174.062 174.700 0.076 0.000 0.968 34 T CA -0.160 61.986 62.100 0.077 0.000 1.107 34 T CB 0.767 69.673 68.868 0.064 0.000 0.916 34 T HN 0.104 nan 8.240 nan 0.000 0.517 35 D N 1.937 122.374 120.400 0.062 0.000 2.163 35 D HA 0.544 5.184 4.640 0.000 0.000 0.248 35 D C -0.587 175.749 176.300 0.059 0.000 1.035 35 D CA -0.327 53.707 54.000 0.057 0.000 0.872 35 D CB 1.801 42.620 40.800 0.032 0.000 1.183 35 D HN 0.173 nan 8.370 nan 0.000 0.445 36 V N 1.871 121.839 119.914 0.091 0.000 2.588 36 V HA 0.393 4.513 4.120 0.000 0.000 0.304 36 V C -0.219 175.952 176.094 0.127 0.000 1.042 36 V CA -0.815 61.547 62.300 0.102 0.000 0.877 36 V CB 2.132 34.047 31.823 0.155 0.000 0.996 36 V HN 0.262 nan 8.190 nan 0.000 0.425 37 V N 5.185 125.145 119.914 0.077 0.000 2.417 37 V HA 0.509 4.629 4.120 0.000 0.000 0.291 37 V C -0.785 175.383 176.094 0.125 0.000 1.024 37 V CA -0.550 61.810 62.300 0.100 0.000 0.861 37 V CB 1.661 33.508 31.823 0.039 0.000 0.985 37 V HN 0.706 nan 8.190 nan 0.000 0.436 38 F N 4.710 124.666 119.950 0.009 0.000 2.458 38 F HA 0.777 5.304 4.527 0.000 0.000 0.336 38 F C 0.195 176.009 175.800 0.024 0.000 1.114 38 F CA -0.333 57.634 58.000 -0.055 0.000 0.987 38 F CB 1.829 40.806 39.000 -0.037 0.000 1.130 38 F HN 0.600 nan 8.300 nan 0.000 0.458 39 T N 3.041 117.254 114.554 -0.568 0.000 2.906 39 T HA 0.463 4.813 4.350 0.000 0.000 0.295 39 T C -1.281 172.929 174.700 -0.816 0.000 1.061 39 T CA -0.846 60.888 62.100 -0.610 0.000 1.000 39 T CB 1.921 70.592 68.868 -0.328 0.000 1.103 39 T HN 0.769 nan 8.240 nan 0.000 0.486 40 Q N 0.663 119.968 119.800 -0.826 0.000 2.340 40 Q HA 0.696 5.036 4.340 0.000 0.000 0.268 40 Q C -1.381 173.822 176.000 -1.330 0.000 1.031 40 Q CA -0.934 54.250 55.803 -1.032 0.000 0.804 40 Q CB 1.822 29.971 28.738 -0.982 0.000 1.286 40 Q HN 1.101 nan 8.270 nan 0.000 0.448 41 A N 3.996 126.115 122.820 -1.168 0.000 2.532 41 A HA 0.801 5.121 4.320 0.000 0.000 0.290 41 A C -2.736 174.617 177.584 -0.386 0.000 1.143 41 A CA -1.713 49.832 52.037 -0.820 0.000 0.728 41 A CB 1.311 19.929 19.000 -0.636 0.000 1.317 41 A HN 0.574 nan 8.150 nan 0.000 0.414 42 P HA 0.150 nan 4.420 nan 0.000 0.263 42 P C -0.264 177.092 177.300 0.094 0.000 1.195 42 P CA 0.543 63.721 63.100 0.129 0.000 0.762 42 P CB 0.344 32.132 31.700 0.146 0.000 0.799 43 K N -0.045 120.399 120.400 0.073 0.000 3.604 43 K HA -0.178 4.142 4.320 0.000 0.000 0.271 43 K C 0.098 176.826 176.600 0.212 0.000 1.180 43 K CA 1.377 57.742 56.287 0.130 0.000 1.017 43 K CB -2.329 30.252 32.500 0.136 0.000 1.292 43 K HN 1.030 nan 8.250 nan 0.000 0.501 44 H N -3.412 115.596 119.070 -0.103 0.000 3.121 44 H HA 0.589 5.145 4.556 0.000 0.000 0.337 44 H C -0.963 174.252 175.328 -0.190 0.000 1.198 44 H CA -1.150 54.865 56.048 -0.055 0.000 1.274 44 H CB 0.442 30.208 29.762 0.007 0.000 1.954 44 H HN -0.058 nan 8.280 nan 0.000 0.531 45 Y N 0.786 121.110 120.300 0.039 0.000 2.354 45 Y HA 0.464 5.014 4.550 0.000 0.000 0.322 45 Y C 0.280 176.292 175.900 0.187 0.000 1.253 45 Y CA -0.536 57.531 58.100 -0.055 0.000 1.272 45 Y CB 1.322 39.772 38.460 -0.016 0.000 1.255 45 Y HN 0.570 nan 8.280 nan 0.000 0.500 46 E N 2.229 122.562 120.200 0.221 0.000 2.272 46 E HA 0.442 4.792 4.350 0.000 0.000 0.269 46 E C -1.447 175.311 176.600 0.263 0.000 0.877 46 E CA -0.680 55.874 56.400 0.258 0.000 0.755 46 E CB 2.869 32.632 29.700 0.105 0.000 1.192 46 E HN 0.552 nan 8.360 nan 0.000 0.422 47 L N 2.917 124.322 121.223 0.303 0.000 2.333 47 L HA 0.419 4.759 4.340 0.000 0.000 0.280 47 L C -1.072 175.834 176.870 0.061 0.000 1.004 47 L CA -0.867 54.061 54.840 0.146 0.000 0.820 47 L CB 1.085 43.223 42.059 0.132 0.000 1.247 47 L HN 0.189 nan 8.230 nan 0.000 0.416 48 L N 5.795 127.031 121.223 0.021 0.000 2.325 48 L HA 0.563 4.903 4.340 0.000 0.000 0.281 48 L C -0.398 176.475 176.870 0.004 0.000 1.004 48 L CA -0.237 54.609 54.840 0.011 0.000 0.823 48 L CB 1.620 43.686 42.059 0.011 0.000 1.236 48 L HN 0.511 nan 8.230 nan 0.000 0.415 49 I N 2.998 123.570 120.570 0.003 0.000 2.447 49 I HA 0.468 4.638 4.170 0.000 0.000 0.287 49 I C -0.118 176.001 176.117 0.002 0.000 1.023 49 I CA -0.065 61.242 61.300 0.012 0.000 1.083 49 I CB 2.126 40.140 38.000 0.024 0.000 1.245 49 I HN 0.674 nan 8.210 nan 0.000 0.434 50 S N 4.450 120.154 115.700 0.007 0.000 2.588 50 S HA 0.648 5.118 4.470 0.000 0.000 0.275 50 S C -1.192 173.412 174.600 0.006 0.000 1.130 50 S CA -0.868 57.328 58.200 -0.007 0.000 0.855 50 S CB 2.590 65.780 63.200 -0.018 0.000 1.116 50 S HN 0.562 nan 8.310 nan 0.000 0.472 51 N N 0.029 118.725 118.700 -0.007 0.000 2.478 51 N HA 0.304 5.044 4.740 0.000 0.000 0.291 51 N C -0.314 175.161 175.510 -0.059 0.000 1.090 51 N CA -0.485 52.569 53.050 0.007 0.000 0.911 51 N CB 1.987 40.502 38.487 0.046 0.000 1.546 51 N HN 0.725 nan 8.380 nan 0.000 0.500 52 K N 1.096 121.392 120.400 -0.173 0.000 2.288 52 K HA 0.034 4.354 4.320 0.000 0.000 0.201 52 K C 0.750 177.127 176.600 -0.372 0.000 1.048 52 K CA 0.878 56.963 56.287 -0.337 0.000 0.956 52 K CB 0.286 32.460 32.500 -0.544 0.000 0.746 52 K HN 0.534 nan 8.250 nan 0.000 0.461 53 H N 0.090 119.164 119.070 0.007 0.000 2.604 53 H HA 0.162 4.718 4.556 0.000 0.000 0.273 53 H C 0.342 175.675 175.328 0.008 0.000 0.971 53 H CA 0.395 56.448 56.048 0.008 0.000 1.249 53 H CB 0.660 30.428 29.762 0.010 0.000 1.449 53 H HN 0.140 nan 8.280 nan 0.000 0.512 54 R N -0.551 120.010 120.500 0.101 0.000 2.733 54 R HA 0.636 4.976 4.340 0.000 0.000 0.272 54 R C -1.102 175.223 176.300 0.041 0.000 1.029 54 R CA -0.758 55.381 56.100 0.066 0.000 0.888 54 R CB 1.011 31.355 30.300 0.074 0.000 1.251 54 R HN -0.023 nan 8.270 nan 0.000 0.464 55 A N 1.266 124.108 122.820 0.037 0.000 2.540 55 A HA 0.319 4.639 4.320 0.000 0.000 0.239 55 A C 0.296 177.910 177.584 0.050 0.000 1.061 55 A CA -0.376 51.684 52.037 0.038 0.000 0.758 55 A CB 0.209 19.240 19.000 0.053 0.000 0.991 55 A HN 0.423 nan 8.150 nan 0.000 0.502 56 V N 4.042 123.986 119.914 0.050 0.000 2.585 56 V HA 0.013 4.133 4.120 0.000 0.000 0.296 56 V C 0.802 176.948 176.094 0.086 0.000 1.035 56 V CA 0.392 62.730 62.300 0.064 0.000 1.084 56 V CB 0.163 32.020 31.823 0.056 0.000 0.953 56 V HN 0.915 nan 8.190 nan 0.000 0.483 57 K N 3.359 123.798 120.400 0.066 0.000 2.126 57 K HA 0.216 4.536 4.320 0.000 0.000 0.257 57 K C 0.586 177.219 176.600 0.055 0.000 1.007 57 K CA -0.717 55.604 56.287 0.056 0.000 0.928 57 K CB 0.585 33.108 32.500 0.039 0.000 1.013 57 K HN 0.538 nan 8.250 nan 0.000 0.473 58 D N 1.004 121.426 120.400 0.035 0.000 2.123 58 D HA -0.182 4.458 4.640 0.000 0.000 0.196 58 D C 1.486 177.802 176.300 0.025 0.000 0.992 58 D CA 1.573 55.584 54.000 0.019 0.000 0.833 58 D CB -0.203 40.594 40.800 -0.005 0.000 0.954 58 D HN 0.550 nan 8.370 nan 0.000 0.455 59 N N 0.629 119.343 118.700 0.024 0.000 2.188 59 N HA -0.143 4.597 4.740 0.000 0.000 0.184 59 N C 1.476 177.004 175.510 0.030 0.000 1.018 59 N CA 1.030 54.093 53.050 0.023 0.000 0.858 59 N CB 0.194 38.691 38.487 0.017 0.000 0.989 59 N HN 0.200 nan 8.380 nan 0.000 0.426 60 E N 0.548 120.770 120.200 0.036 0.000 2.051 60 E HA -0.197 4.153 4.350 0.000 0.000 0.192 60 E C 1.984 178.618 176.600 0.055 0.000 0.991 60 E CA 0.744 57.168 56.400 0.041 0.000 0.799 60 E CB -0.303 29.424 29.700 0.045 0.000 0.748 60 E HN 0.372 nan 8.360 nan 0.000 0.449 61 L N 1.248 122.508 121.223 0.062 0.000 1.978 61 L HA -0.301 4.039 4.340 0.000 0.000 0.218 61 L C 2.549 179.464 176.870 0.075 0.000 1.075 61 L CA 1.837 56.720 54.840 0.073 0.000 0.767 61 L CB -0.206 41.896 42.059 0.072 0.000 0.890 61 L HN 0.133 nan 8.230 nan 0.000 0.434 62 E N -0.529 119.706 120.200 0.058 0.000 2.033 62 E HA -0.220 4.130 4.350 0.000 0.000 0.199 62 E C 2.018 178.659 176.600 0.070 0.000 1.011 62 E CA 1.856 58.290 56.400 0.056 0.000 0.815 62 E CB -0.411 29.311 29.700 0.037 0.000 0.755 62 E HN 0.354 nan 8.360 nan 0.000 0.451 63 V N 0.428 120.377 119.914 0.059 0.000 2.295 63 V HA -0.263 3.857 4.120 0.000 0.000 0.246 63 V C 2.310 178.462 176.094 0.098 0.000 1.049 63 V CA 1.912 64.246 62.300 0.057 0.000 1.024 63 V CB -0.423 31.414 31.823 0.023 0.000 0.648 63 V HN 0.296 nan 8.190 nan 0.000 0.447 64 I N -0.467 120.171 120.570 0.114 0.000 2.179 64 I HA -0.248 3.922 4.170 0.000 0.000 0.242 64 I C 2.722 179.033 176.117 0.323 0.000 1.088 64 I CA 1.852 63.280 61.300 0.213 0.000 1.357 64 I CB -0.470 37.633 38.000 0.172 0.000 1.051 64 I HN 0.208 nan 8.210 nan 0.000 0.409 65 R N 0.919 121.548 120.500 0.216 0.000 2.081 65 R HA -0.205 4.135 4.340 0.000 0.000 0.235 65 R C 2.151 178.571 176.300 0.199 0.000 1.131 65 R CA 1.672 57.912 56.100 0.233 0.000 0.960 65 R CB -0.038 30.372 30.300 0.183 0.000 0.856 65 R HN 0.185 nan 8.270 nan 0.000 0.436 66 E N -0.083 120.201 120.200 0.139 0.000 2.106 66 E HA -0.153 4.197 4.350 0.000 0.000 0.192 66 E C 1.447 178.062 176.600 0.025 0.000 0.984 66 E CA 1.071 57.515 56.400 0.073 0.000 0.806 66 E CB -0.352 29.384 29.700 0.059 0.000 0.750 66 E HN 0.349 nan 8.360 nan 0.000 0.458 67 F N -0.297 119.597 119.950 -0.093 0.000 2.095 67 F HA -0.195 4.332 4.527 0.000 0.000 0.298 67 F C 1.642 177.206 175.800 -0.394 0.000 1.104 67 F CA 1.393 59.240 58.000 -0.255 0.000 1.232 67 F CB -0.306 38.490 39.000 -0.340 0.000 0.987 67 F HN 0.009 nan 8.300 nan 0.000 0.475 68 F N 0.238 119.977 119.950 -0.351 0.000 2.146 68 F HA -0.131 4.396 4.527 0.000 0.000 0.298 68 F C 2.227 177.674 175.800 -0.588 0.000 1.096 68 F CA 1.239 58.858 58.000 -0.634 0.000 1.275 68 F CB -0.769 37.853 39.000 -0.629 0.000 1.008 68 F HN -0.073 nan 8.300 nan 0.000 0.480 69 L N -0.010 121.077 121.223 -0.227 0.000 2.131 69 L HA -0.223 4.117 4.340 0.000 0.000 0.210 69 L C 2.485 179.206 176.870 -0.248 0.000 1.092 69 L CA 1.395 56.095 54.840 -0.232 0.000 0.759 69 L CB -0.502 41.514 42.059 -0.071 0.000 0.903 69 L HN 0.105 nan 8.230 nan 0.000 0.435 70 K N -0.414 119.820 120.400 -0.276 0.000 2.167 70 K HA -0.058 4.262 4.320 0.000 0.000 0.203 70 K C 1.993 178.384 176.600 -0.349 0.000 1.052 70 K CA 0.789 56.922 56.287 -0.257 0.000 0.956 70 K CB 0.327 32.706 32.500 -0.202 0.000 0.735 70 K HN 0.172 nan 8.250 nan 0.000 0.451 71 R N -0.855 119.304 120.500 -0.569 0.000 2.342 71 R HA 0.149 4.489 4.340 0.000 0.000 0.204 71 R C 1.336 177.333 176.300 -0.505 0.000 0.882 71 R CA 0.142 55.876 56.100 -0.609 0.000 1.041 71 R CB 0.608 30.295 30.300 -1.022 0.000 1.188 71 R HN -0.025 nan 8.270 nan 0.000 0.598 72 K N 0.108 120.184 120.400 -0.541 0.000 2.435 72 K HA 0.355 4.675 4.320 0.000 0.000 0.199 72 K C 0.601 177.075 176.600 -0.210 0.000 1.153 72 K CA 0.203 56.266 56.287 -0.373 0.000 0.974 72 K CB 1.247 33.379 32.500 -0.614 0.000 0.997 72 K HN 0.021 nan 8.250 nan 0.000 0.547 73 I N 2.285 122.627 120.570 -0.380 0.000 2.377 73 I HA 0.082 4.252 4.170 0.000 0.000 0.293 73 I C -0.250 175.711 176.117 -0.259 0.000 0.987 73 I CA -0.813 60.131 61.300 -0.594 0.000 1.185 73 I CB 1.563 39.035 38.000 -0.880 0.000 1.341 73 I HN -0.120 nan 8.210 nan 0.000 0.455 74 D N 6.563 126.943 120.400 -0.033 0.000 2.338 74 D HA 0.072 4.712 4.640 0.000 0.000 0.255 74 D C 0.704 177.044 176.300 0.067 0.000 1.237 74 D CA 0.215 54.266 54.000 0.086 0.000 0.883 74 D CB 0.923 41.847 40.800 0.206 0.000 1.087 74 D HN 0.392 nan 8.370 nan 0.000 0.485 75 K N 2.467 122.876 120.400 0.014 0.000 2.365 75 K HA -0.044 4.276 4.320 0.000 0.000 0.197 75 K C 0.765 177.393 176.600 0.047 0.000 1.042 75 K CA 0.211 56.510 56.287 0.019 0.000 0.987 75 K CB 0.442 32.933 32.500 -0.015 0.000 0.779 75 K HN 0.426 nan 8.250 nan 0.000 0.484 76 D N 1.379 121.809 120.400 0.050 0.000 2.149 76 D HA -0.164 4.476 4.640 0.000 0.000 0.198 76 D C 1.787 178.132 176.300 0.075 0.000 0.990 76 D CA 1.200 55.233 54.000 0.055 0.000 0.839 76 D CB -0.006 40.824 40.800 0.049 0.000 0.948 76 D HN 0.431 nan 8.370 nan 0.000 0.460 77 I N -2.192 118.443 120.570 0.108 0.000 3.941 77 I HA 0.136 4.306 4.170 0.000 0.000 0.321 77 I C 0.762 176.972 176.117 0.154 0.000 1.284 77 I CA -0.263 61.111 61.300 0.124 0.000 1.226 77 I CB 0.472 38.552 38.000 0.133 0.000 1.045 77 I HN -0.296 nan 8.210 nan 0.000 0.420 78 V N 2.922 122.937 119.914 0.168 0.000 2.583 78 V HA 0.281 4.401 4.120 0.000 0.000 0.287 78 V C 0.107 176.293 176.094 0.153 0.000 1.051 78 V CA -0.327 62.096 62.300 0.204 0.000 1.010 78 V CB 1.389 33.322 31.823 0.183 0.000 0.988 78 V HN 0.175 nan 8.190 nan 0.000 0.478 82 K N 0.986 121.408 120.400 0.037 0.000 2.455 82 K HA 0.307 4.628 4.320 0.000 0.000 0.206 82 K C 0.592 177.194 176.600 0.003 0.000 1.027 82 K CA -0.194 56.107 56.287 0.023 0.000 1.113 82 K CB 1.593 34.114 32.500 0.035 0.000 0.850 82 K HN 0.036 nan 8.250 nan 0.000 0.503 83 L N 1.714 122.931 121.223 -0.011 0.000 2.485 83 L HA 0.128 4.468 4.340 0.000 0.000 0.275 83 L C 0.436 177.241 176.870 -0.109 0.000 1.207 83 L CA 0.338 55.124 54.840 -0.090 0.000 0.855 83 L CB 0.158 42.155 42.059 -0.103 0.000 1.114 83 L HN 0.100 nan 8.230 nan 0.000 0.485 84 R N 1.324 121.722 120.500 -0.170 0.000 2.538 84 R HA 0.433 4.773 4.340 0.000 0.000 0.292 84 R C -1.490 174.723 176.300 -0.145 0.000 1.008 84 R CA -0.423 55.605 56.100 -0.120 0.000 0.896 84 R CB 1.829 32.080 30.300 -0.083 0.000 1.187 84 R HN 0.606 nan 8.270 nan 0.000 0.440 85 T N 3.638 118.136 114.554 -0.095 0.000 2.809 85 T HA 0.345 4.695 4.350 0.000 0.000 0.284 85 T C -0.882 173.807 174.700 -0.019 0.000 0.992 85 T CA -0.475 61.583 62.100 -0.070 0.000 0.957 85 T CB 1.596 70.434 68.868 -0.049 0.000 0.942 85 T HN 0.238 nan 8.240 nan 0.000 0.439 86 V N 4.792 124.700 119.914 -0.010 0.000 2.357 86 V HA 0.352 4.472 4.120 0.000 0.000 0.284 86 V C -0.144 175.973 176.094 0.038 0.000 1.018 86 V CA -0.850 61.457 62.300 0.010 0.000 0.841 86 V CB 1.066 32.881 31.823 -0.014 0.000 0.991 86 V HN 0.830 nan 8.190 nan 0.000 0.437 87 H N 4.224 123.281 119.070 -0.023 0.000 2.481 87 H HA 0.642 5.198 4.556 -0.000 0.000 0.333 87 H C -0.406 174.915 175.328 -0.013 0.000 1.066 87 H CA -0.029 56.009 56.048 -0.016 0.000 1.209 87 H CB 1.964 31.718 29.762 -0.014 0.000 1.445 87 H HN 0.777 nan 8.280 nan 0.000 0.488 88 T N 1.158 115.406 114.554 -0.510 0.000 2.888 88 T HA 0.152 4.502 4.350 0.000 0.000 0.288 88 T C 0.707 175.027 174.700 -0.634 0.000 1.063 88 T CA -0.850 61.010 62.100 -0.401 0.000 1.010 88 T CB 1.580 70.343 68.868 -0.174 0.000 1.214 88 T HN 0.357 nan 8.240 nan 0.000 0.533 89 D N 0.395 120.630 120.400 -0.274 0.000 2.104 89 D HA -0.048 4.592 4.640 0.000 0.000 0.194 89 D C 1.481 177.703 176.300 -0.130 0.000 0.994 89 D CA 1.450 55.365 54.000 -0.141 0.000 0.830 89 D CB 0.078 40.866 40.800 -0.021 0.000 0.959 89 D HN 0.617 nan 8.370 nan 0.000 0.452 90 K N -0.864 119.465 120.400 -0.119 0.000 2.358 90 K HA 0.188 4.508 4.320 0.000 0.000 0.200 90 K C -0.159 176.388 176.600 -0.087 0.000 1.030 90 K CA -0.270 55.970 56.287 -0.078 0.000 1.097 90 K CB 1.307 33.772 32.500 -0.057 0.000 0.862 90 K HN -0.034 nan 8.250 nan 0.000 0.534 91 L N 1.279 122.422 121.223 -0.133 0.000 2.470 91 L HA 0.476 4.816 4.340 0.000 0.000 0.268 91 L C -1.659 175.126 176.870 -0.140 0.000 0.964 91 L CA -0.660 54.117 54.840 -0.104 0.000 0.839 91 L CB 1.500 43.510 42.059 -0.082 0.000 1.276 91 L HN -0.043 nan 8.230 nan 0.000 0.403 92 I N 3.745 124.268 120.570 -0.078 0.000 2.465 92 I HA 0.451 4.621 4.170 0.000 0.000 0.291 92 I C -0.603 175.504 176.117 -0.018 0.000 1.014 92 I CA -0.622 60.651 61.300 -0.045 0.000 1.093 92 I CB 2.160 40.174 38.000 0.023 0.000 1.267 92 I HN 0.586 nan 8.210 nan 0.000 0.431 93 E N 6.654 126.842 120.200 -0.019 0.000 2.165 93 E HA 0.591 4.941 4.350 0.000 0.000 0.266 93 E C -1.171 175.404 176.600 -0.041 0.000 0.889 93 E CA -0.521 55.870 56.400 -0.016 0.000 0.756 93 E CB 2.595 32.284 29.700 -0.019 0.000 1.131 93 E HN 0.418 nan 8.360 nan 0.000 0.411 94 I N 1.707 122.243 120.570 -0.056 0.000 2.433 94 I HA 0.326 4.496 4.170 0.000 0.000 0.292 94 I C -0.334 175.620 176.117 -0.272 0.000 1.001 94 I CA -0.642 60.521 61.300 -0.228 0.000 1.119 94 I CB 1.946 39.755 38.000 -0.319 0.000 1.289 94 I HN 0.293 nan 8.210 nan 0.000 0.438 95 S N 5.594 121.088 115.700 -0.343 0.000 2.473 95 S HA 0.637 5.107 4.470 0.000 0.000 0.307 95 S C -0.725 173.726 174.600 -0.249 0.000 1.094 95 S CA -0.507 57.617 58.200 -0.127 0.000 1.070 95 S CB 0.796 63.978 63.200 -0.030 0.000 1.019 95 S HN 0.347 nan 8.310 nan 0.000 0.480 96 F N 2.590 122.641 119.950 0.168 0.000 2.434 96 F HA 0.385 4.912 4.527 -0.000 0.000 0.367 96 F C -2.603 173.328 175.800 0.219 0.000 1.093 96 F CA -2.400 55.711 58.000 0.184 0.000 1.085 96 F CB 0.855 39.984 39.000 0.215 0.000 1.322 96 F HN 0.277 nan 8.300 nan 0.000 0.452 97 P HA 0.143 nan 4.420 nan 0.000 0.269 97 P C -0.120 177.313 177.300 0.222 0.000 1.209 97 P CA -0.032 63.194 63.100 0.211 0.000 0.776 97 P CB 0.915 32.682 31.700 0.110 0.000 0.876 98 T N -3.152 111.505 114.554 0.171 0.000 2.916 98 T HA 0.361 4.711 4.350 0.000 0.000 0.292 98 T C 1.248 176.007 174.700 0.100 0.000 1.055 98 T CA -0.286 61.902 62.100 0.147 0.000 1.009 98 T CB 0.889 69.829 68.868 0.119 0.000 1.118 98 T HN 0.401 nan 8.240 nan 0.000 0.497 99 T N -0.365 114.242 114.554 0.089 0.000 2.833 99 T HA 0.078 4.428 4.350 0.000 0.000 0.269 99 T C 0.869 175.602 174.700 0.056 0.000 1.054 99 T CA 0.874 63.013 62.100 0.066 0.000 1.135 99 T CB -0.233 68.670 68.868 0.059 0.000 0.869 99 T HN 0.593 nan 8.240 nan 0.000 0.466 100 V N 0.000 119.949 119.914 0.058 0.000 2.409 100 V HA 0.000 4.120 4.120 0.000 0.000 0.244 100 V CA 0.000 62.330 62.300 0.050 0.000 1.235 100 V CB 0.000 31.847 31.823 0.040 0.000 1.184 100 V HN 0.000 nan 8.190 nan 0.000 0.556