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 1jhl_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIELTQSPSY LVASPGETIT INcRASKSIS KSLAWYQEKP GKTNNLLIYS DATA SEQUENCE GSTLQSGIPS RFSGSGSGTD FTLTISSLEP EDFAMYIcQQ HNEYPWTFGG DATA SEQUENCE GTKLEIKR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.321 176.300 0.035 0.000 2.045 1 D CA 0.000 54.022 54.000 0.036 0.000 0.868 1 D CB 0.000 40.823 40.800 0.039 0.000 0.688 2 I N 1.473 122.065 120.570 0.036 0.000 2.588 2 I HA 0.108 4.278 4.170 0.000 0.000 0.283 2 I C 0.670 176.800 176.117 0.022 0.000 1.119 2 I CA 0.423 61.736 61.300 0.023 0.000 1.419 2 I CB 0.249 38.253 38.000 0.006 0.000 1.394 2 I HN 0.173 nan 8.210 nan 0.000 0.562 3 E N 6.209 126.421 120.200 0.020 0.000 2.158 3 E HA 0.500 4.850 4.350 0.000 0.000 0.271 3 E C -1.320 175.289 176.600 0.014 0.000 0.911 3 E CA -0.755 55.660 56.400 0.025 0.000 0.767 3 E CB 1.526 31.245 29.700 0.031 0.000 1.120 3 E HN 0.211 nan 8.360 nan 0.000 0.405 4 L N 2.687 123.913 121.223 0.006 0.000 2.313 4 L HA 0.392 4.732 4.340 0.000 0.000 0.283 4 L C 0.098 176.981 176.870 0.022 0.000 1.013 4 L CA -0.499 54.334 54.840 -0.011 0.000 0.816 4 L CB 1.257 43.274 42.059 -0.071 0.000 1.236 4 L HN 0.518 nan 8.230 nan 0.000 0.419 5 T N 3.413 117.988 114.554 0.035 0.000 2.767 5 T HA 0.393 4.743 4.350 0.000 0.000 0.288 5 T C 0.050 174.794 174.700 0.073 0.000 0.963 5 T CA -0.254 61.880 62.100 0.056 0.000 1.019 5 T CB 1.517 70.420 68.868 0.058 0.000 0.923 5 T HN 0.496 nan 8.240 nan 0.000 0.468 6 Q N 2.111 121.966 119.800 0.092 0.000 2.257 6 Q HA 0.651 4.991 4.340 0.000 0.000 0.262 6 Q C -1.116 174.970 176.000 0.142 0.000 0.997 6 Q CA -0.731 55.152 55.803 0.133 0.000 0.873 6 Q CB 1.058 29.883 28.738 0.144 0.000 1.312 6 Q HN 0.769 nan 8.270 nan 0.000 0.450 7 S N 2.893 118.690 115.700 0.161 0.000 2.603 7 S HA 0.597 5.067 4.470 0.000 0.000 0.274 7 S C -2.834 171.836 174.600 0.116 0.000 1.168 7 S CA -1.174 57.102 58.200 0.127 0.000 0.963 7 S CB 1.765 65.028 63.200 0.104 0.000 1.078 7 S HN 0.524 nan 8.310 nan 0.000 0.477 8 P HA 0.366 nan 4.420 nan 0.000 0.281 8 P C 0.817 178.201 177.300 0.141 0.000 1.281 8 P CA -0.688 62.482 63.100 0.116 0.000 0.811 8 P CB 0.889 32.656 31.700 0.113 0.000 1.154 9 S N -1.550 114.243 115.700 0.155 0.000 2.436 9 S HA -0.021 4.449 4.470 0.000 0.000 0.228 9 S C 0.396 175.141 174.600 0.241 0.000 1.014 9 S CA 0.733 59.041 58.200 0.180 0.000 0.950 9 S CB -0.741 62.560 63.200 0.168 0.000 0.784 9 S HN 0.523 nan 8.310 nan 0.000 0.504 10 Y N 0.074 120.420 120.300 0.078 0.000 2.406 10 Y HA 0.698 5.248 4.550 0.000 0.000 0.340 10 Y C -1.053 174.889 175.900 0.069 0.000 0.975 10 Y CA -1.111 57.035 58.100 0.077 0.000 1.056 10 Y CB 1.590 40.087 38.460 0.062 0.000 1.210 10 Y HN 0.113 nan 8.280 nan 0.000 0.448 11 L N 5.589 126.857 121.223 0.075 0.000 2.431 11 L HA 0.722 5.062 4.340 0.000 0.000 0.266 11 L C -1.393 175.503 176.870 0.043 0.000 0.978 11 L CA -0.948 53.944 54.840 0.085 0.000 0.822 11 L CB 2.057 44.135 42.059 0.032 0.000 1.310 11 L HN 0.394 nan 8.230 nan 0.000 0.409 12 V N 2.282 122.268 119.914 0.121 0.000 2.881 12 V HA 0.962 5.082 4.120 0.000 0.000 0.316 12 V C -0.197 175.961 176.094 0.107 0.000 1.070 12 V CA -0.416 61.945 62.300 0.101 0.000 0.976 12 V CB 1.768 33.675 31.823 0.139 0.000 1.038 12 V HN 0.873 nan 8.190 nan 0.000 0.446 13 A N 1.936 124.834 122.820 0.131 0.000 2.610 13 A HA 0.835 5.155 4.320 0.000 0.000 0.291 13 A C -0.866 176.813 177.584 0.158 0.000 1.086 13 A CA -0.525 51.612 52.037 0.166 0.000 0.677 13 A CB 1.830 20.971 19.000 0.235 0.000 1.278 13 A HN 0.638 nan 8.150 nan 0.000 0.414 14 S N 2.012 117.795 115.700 0.139 0.000 2.501 14 S HA 0.756 5.226 4.470 0.000 0.000 0.301 14 S C -2.751 171.959 174.600 0.184 0.000 1.096 14 S CA -1.164 57.106 58.200 0.116 0.000 1.063 14 S CB 1.579 64.808 63.200 0.049 0.000 1.042 14 S HN 0.609 nan 8.310 nan 0.000 0.494 15 P HA 0.208 nan 4.420 nan 0.000 0.268 15 P C 0.826 178.173 177.300 0.077 0.000 1.204 15 P CA 0.683 63.900 63.100 0.196 0.000 0.768 15 P CB 0.475 32.299 31.700 0.206 0.000 0.842 16 G N 1.913 110.730 108.800 0.027 0.000 2.254 16 G HA2 -0.181 3.779 3.960 0.000 0.000 0.225 16 G HA3 -0.181 3.779 3.960 0.000 0.000 0.225 16 G C 0.118 175.004 174.900 -0.023 0.000 1.003 16 G CA 0.302 45.398 45.100 -0.007 0.000 0.622 16 G HN 0.761 nan 8.290 nan 0.000 0.507 17 E N 0.661 120.856 120.200 -0.009 0.000 2.280 17 E HA 0.657 5.007 4.350 0.000 0.000 0.261 17 E C -0.624 175.937 176.600 -0.066 0.000 1.088 17 E CA -0.287 56.099 56.400 -0.025 0.000 0.915 17 E CB 1.021 30.723 29.700 0.003 0.000 1.141 17 E HN 0.049 nan 8.360 nan 0.000 0.433 18 T N 1.474 115.984 114.554 -0.074 0.000 2.829 18 T HA 0.449 4.799 4.350 0.000 0.000 0.282 18 T C -0.368 174.271 174.700 -0.101 0.000 0.990 18 T CA -0.414 61.621 62.100 -0.109 0.000 1.028 18 T CB 0.645 69.453 68.868 -0.101 0.000 0.951 18 T HN 0.338 nan 8.240 nan 0.000 0.460 19 I N 1.401 121.885 120.570 -0.142 0.000 3.237 19 I HA 0.637 4.807 4.170 0.000 0.000 0.308 19 I C -0.018 176.008 176.117 -0.151 0.000 1.093 19 I CA -0.340 60.881 61.300 -0.132 0.000 1.001 19 I CB 2.546 40.451 38.000 -0.159 0.000 1.245 19 I HN 0.559 nan 8.210 nan 0.000 0.485 20 T N 3.040 117.514 114.554 -0.134 0.000 3.578 20 T HA 0.574 4.924 4.350 0.000 0.000 0.343 20 T C -1.164 173.477 174.700 -0.099 0.000 1.126 20 T CA -0.243 61.779 62.100 -0.131 0.000 1.092 20 T CB 0.765 69.585 68.868 -0.081 0.000 1.160 20 T HN 0.198 nan 8.240 nan 0.000 0.469 21 I N 3.817 124.307 120.570 -0.133 0.000 2.493 21 I HA 0.508 4.678 4.170 0.000 0.000 0.298 21 I C 0.113 176.286 176.117 0.093 0.000 0.998 21 I CA -0.751 60.537 61.300 -0.020 0.000 1.137 21 I CB 1.669 39.630 38.000 -0.064 0.000 1.310 21 I HN 0.453 nan 8.210 nan 0.000 0.445 22 N N 3.304 122.120 118.700 0.193 0.000 2.384 22 N HA 0.520 5.260 4.740 0.000 0.000 0.301 22 N C -1.575 174.139 175.510 0.341 0.000 1.133 22 N CA -0.430 52.774 53.050 0.257 0.000 0.853 22 N CB 2.375 40.958 38.487 0.161 0.000 1.241 22 N HN 0.464 nan 8.380 nan 0.000 0.502 23 c N 1.014 119.818 118.600 0.340 0.000 2.481 23 c HA 0.450 5.020 4.570 0.000 0.000 0.324 23 c C -0.355 173.841 174.090 0.177 0.000 1.170 23 c CA -0.688 55.756 56.329 0.192 0.000 1.361 23 c CB 0.449 42.957 42.510 -0.003 0.000 1.977 23 c HN 0.802 nan 8.230 nan 0.000 0.459 24 R N 4.335 124.900 120.500 0.110 0.000 2.360 24 R HA 0.705 5.045 4.340 0.000 0.000 0.318 24 R C -0.283 176.058 176.300 0.069 0.000 0.950 24 R CA -0.133 56.032 56.100 0.109 0.000 0.837 24 R CB 1.176 31.529 30.300 0.088 0.000 1.165 24 R HN 0.867 nan 8.270 nan 0.000 0.458 25 A N 2.400 125.268 122.820 0.080 0.000 2.340 25 A HA 0.212 4.532 4.320 0.000 0.000 0.268 25 A C 1.085 178.695 177.584 0.042 0.000 1.100 25 A CA -0.102 51.958 52.037 0.038 0.000 0.803 25 A CB 0.956 19.983 19.000 0.044 0.000 1.043 25 A HN 0.979 nan 8.150 nan 0.000 0.488 26 S N 0.800 116.517 115.700 0.029 0.000 2.481 26 S HA -0.002 4.468 4.470 0.000 0.000 0.231 26 S C 0.615 175.233 174.600 0.030 0.000 0.996 26 S CA 1.055 59.273 58.200 0.030 0.000 0.942 26 S CB -0.510 62.706 63.200 0.026 0.000 0.768 26 S HN 0.837 nan 8.310 nan 0.000 0.520 27 K N -0.248 120.171 120.400 0.032 0.000 2.469 27 K HA 0.568 4.888 4.320 0.000 0.000 0.268 27 K C -0.947 175.680 176.600 0.046 0.000 1.027 27 K CA -0.830 55.477 56.287 0.033 0.000 0.893 27 K CB 1.106 33.622 32.500 0.027 0.000 1.460 27 K HN -0.116 nan 8.250 nan 0.000 0.449 28 S N 1.058 116.786 115.700 0.046 0.000 2.498 28 S HA 0.153 4.623 4.470 0.000 0.000 0.281 28 S C 0.608 175.244 174.600 0.059 0.000 1.265 28 S CA -0.815 57.422 58.200 0.062 0.000 1.071 28 S CB -0.527 62.695 63.200 0.038 0.000 0.894 28 S HN 0.570 nan 8.310 nan 0.000 0.491 29 I N 2.431 123.057 120.570 0.093 0.000 3.517 29 I HA 0.371 4.541 4.170 0.000 0.000 0.346 29 I C 0.473 176.629 176.117 0.065 0.000 1.510 29 I CA -0.677 60.643 61.300 0.034 0.000 1.090 29 I CB -0.281 37.676 38.000 -0.071 0.000 1.506 29 I HN 0.525 nan 8.210 nan 0.000 0.477 30 S N 2.280 118.029 115.700 0.080 0.000 3.260 30 S HA -0.274 4.196 4.470 0.000 0.000 0.398 30 S C 1.068 175.720 174.600 0.087 0.000 0.995 30 S CA 1.522 59.762 58.200 0.066 0.000 1.149 30 S CB -1.066 62.153 63.200 0.032 0.000 0.883 30 S HN 0.854 nan 8.310 nan 0.000 0.469 31 K N -2.048 118.483 120.400 0.219 0.000 3.548 31 K HA -0.150 4.170 4.320 0.000 0.000 0.296 31 K C 0.016 176.678 176.600 0.104 0.000 1.324 31 K CA 0.904 57.374 56.287 0.304 0.000 0.976 31 K CB -1.790 30.788 32.500 0.130 0.000 1.294 31 K HN 0.446 nan 8.250 nan 0.000 0.464 32 S N 1.521 117.142 115.700 -0.132 0.000 3.870 32 S HA 0.194 4.664 4.470 0.000 0.000 0.198 32 S C 0.001 174.029 174.600 -0.952 0.000 1.336 32 S CA 0.172 57.998 58.200 -0.624 0.000 1.049 32 S CB -0.202 62.686 63.200 -0.521 0.000 1.412 32 S HN 0.170 nan 8.310 nan 0.000 0.448 33 L N 1.787 122.528 121.223 -0.804 0.000 2.334 33 L HA 0.830 5.170 4.340 0.000 0.000 0.273 33 L C -0.162 176.413 176.870 -0.492 0.000 1.013 33 L CA -0.488 53.838 54.840 -0.856 0.000 0.816 33 L CB 1.769 43.048 42.059 -1.300 0.000 1.278 33 L HN 0.341 nan 8.230 nan 0.000 0.431 34 A N 2.833 125.365 122.820 -0.480 0.000 2.413 34 A HA 0.739 5.059 4.320 0.000 0.000 0.307 34 A C -2.197 174.976 177.584 -0.686 0.000 1.087 34 A CA -0.456 51.370 52.037 -0.351 0.000 0.750 34 A CB 1.262 20.104 19.000 -0.264 0.000 1.296 34 A HN 0.713 nan 8.150 nan 0.000 0.423 35 W N -0.160 120.804 121.300 -0.559 0.000 2.819 35 W HA 0.682 5.342 4.660 0.000 0.000 0.337 35 W C -1.411 174.726 176.519 -0.636 0.000 1.077 35 W CA 0.052 57.111 57.345 -0.477 0.000 1.226 35 W CB 1.732 31.100 29.460 -0.152 0.000 1.419 35 W HN 0.595 nan 8.180 nan 0.000 0.502 36 Y N 1.088 121.550 120.300 0.271 0.000 2.462 36 Y HA 0.389 4.939 4.550 0.000 0.000 0.346 36 Y C -0.103 175.778 175.900 -0.031 0.000 0.976 36 Y CA -1.607 56.548 58.100 0.093 0.000 1.044 36 Y CB 1.946 40.446 38.460 0.066 0.000 1.230 36 Y HN 0.306 nan 8.280 nan 0.000 0.455 37 Q N 2.651 122.433 119.800 -0.031 0.000 2.307 37 Q HA 0.323 4.663 4.340 0.000 0.000 0.262 37 Q C -1.235 174.643 176.000 -0.204 0.000 0.961 37 Q CA -0.626 54.950 55.803 -0.378 0.000 0.882 37 Q CB 1.529 29.994 28.738 -0.454 0.000 1.264 37 Q HN 0.842 nan 8.270 nan 0.000 0.446 38 E N 4.321 124.384 120.200 -0.228 0.000 2.149 38 E HA 0.272 4.622 4.350 0.000 0.000 0.255 38 E C -1.391 175.146 176.600 -0.106 0.000 0.888 38 E CA -0.434 55.892 56.400 -0.124 0.000 0.742 38 E CB 0.856 30.509 29.700 -0.077 0.000 1.164 38 E HN 0.456 nan 8.360 nan 0.000 0.422 39 K N 4.336 124.691 120.400 -0.075 0.000 2.182 39 K HA 0.402 4.722 4.320 0.000 0.000 0.262 39 K C -2.559 174.030 176.600 -0.018 0.000 0.957 39 K CA -2.100 54.170 56.287 -0.029 0.000 0.842 39 K CB 1.489 33.983 32.500 -0.009 0.000 1.099 39 K HN 0.277 nan 8.250 nan 0.000 0.438 40 P HA 0.045 nan 4.420 nan 0.000 0.267 40 P C 0.254 177.554 177.300 -0.001 0.000 1.209 40 P CA 0.370 63.469 63.100 -0.001 0.000 0.763 40 P CB 0.645 32.350 31.700 0.009 0.000 0.816 41 G N 1.309 110.105 108.800 -0.007 0.000 2.165 41 G HA2 -0.162 3.798 3.960 0.000 0.000 0.226 41 G HA3 -0.162 3.798 3.960 0.000 0.000 0.226 41 G C -0.273 174.622 174.900 -0.009 0.000 1.035 41 G CA -0.444 44.653 45.100 -0.005 0.000 0.744 41 G HN 0.542 nan 8.290 nan 0.000 0.501 42 K N 0.355 120.745 120.400 -0.017 0.000 2.569 42 K HA 0.367 4.687 4.320 0.000 0.000 0.259 42 K C 0.341 176.920 176.600 -0.035 0.000 0.932 42 K CA -0.165 56.109 56.287 -0.022 0.000 0.833 42 K CB 1.200 33.688 32.500 -0.020 0.000 1.340 42 K HN 0.419 nan 8.250 nan 0.000 0.429 43 T N 0.252 114.784 114.554 -0.036 0.000 2.937 43 T HA 0.067 4.417 4.350 0.000 0.000 0.316 43 T C 0.613 175.277 174.700 -0.060 0.000 1.079 43 T CA -0.383 61.688 62.100 -0.048 0.000 1.131 43 T CB 0.423 69.267 68.868 -0.040 0.000 1.000 43 T HN 0.292 nan 8.240 nan 0.000 0.549 44 N N 2.096 120.745 118.700 -0.084 0.000 2.497 44 N HA 0.099 4.839 4.740 0.000 0.000 0.268 44 N C -0.474 174.997 175.510 -0.067 0.000 1.171 44 N CA -0.139 52.851 53.050 -0.101 0.000 0.948 44 N CB 0.456 38.837 38.487 -0.178 0.000 1.069 44 N HN 0.599 nan 8.380 nan 0.000 0.460 45 N N 2.637 121.325 118.700 -0.020 0.000 2.425 45 N HA 0.201 4.941 4.740 0.000 0.000 0.268 45 N C -0.732 174.869 175.510 0.152 0.000 0.991 45 N CA -0.409 52.651 53.050 0.017 0.000 0.931 45 N CB 0.679 39.140 38.487 -0.043 0.000 1.130 45 N HN 0.446 nan 8.380 nan 0.000 0.493 46 L N 5.249 126.588 121.223 0.193 0.000 2.325 46 L HA 0.121 4.461 4.340 0.000 0.000 0.284 46 L C 0.232 177.152 176.870 0.083 0.000 1.089 46 L CA -0.420 54.591 54.840 0.284 0.000 0.836 46 L CB 0.445 42.655 42.059 0.252 0.000 1.184 46 L HN 0.591 nan 8.230 nan 0.000 0.444 47 L N 6.359 127.588 121.223 0.010 0.000 2.071 47 L HA 0.208 4.548 4.340 0.000 0.000 0.201 47 L C 0.663 177.542 176.870 0.014 0.000 1.076 47 L CA 1.355 56.135 54.840 -0.100 0.000 0.755 47 L CB -0.366 41.554 42.059 -0.231 0.000 0.915 47 L HN 0.516 nan 8.230 nan 0.000 0.445 48 I N -1.937 118.680 120.570 0.078 0.000 2.769 48 I HA 0.304 4.474 4.170 0.000 0.000 0.298 48 I C -1.356 174.876 176.117 0.192 0.000 1.128 48 I CA -0.795 60.584 61.300 0.133 0.000 1.031 48 I CB 2.563 40.653 38.000 0.150 0.000 1.235 48 I HN 0.143 nan 8.210 nan 0.000 0.423 49 Y N 2.884 123.208 120.300 0.039 0.000 2.513 49 Y HA 0.614 5.164 4.550 0.000 0.000 0.340 49 Y C -0.468 175.492 175.900 0.101 0.000 1.055 49 Y CA -1.484 56.641 58.100 0.041 0.000 1.020 49 Y CB 1.522 39.967 38.460 -0.025 0.000 1.301 49 Y HN 0.581 nan 8.280 nan 0.000 0.453 50 S N 1.784 117.640 115.700 0.261 0.000 3.530 50 S HA 0.022 4.492 4.470 0.000 0.000 0.472 50 S C 1.151 175.772 174.600 0.035 0.000 0.818 50 S CA 0.933 59.209 58.200 0.127 0.000 1.367 50 S CB -2.069 61.200 63.200 0.115 0.000 0.912 50 S HN 2.693 nan 8.310 nan 0.000 0.672 51 G N 2.719 111.580 108.800 0.102 0.000 5.218 51 G HA2 -0.465 3.495 3.960 0.000 0.000 0.342 51 G HA3 -0.465 3.495 3.960 0.000 0.000 0.342 51 G C 1.247 176.258 174.900 0.185 0.000 1.391 51 G CA 1.712 46.983 45.100 0.285 0.000 1.096 51 G HN 2.216 nan 8.290 nan 0.000 0.831 52 S N -0.731 115.003 115.700 0.057 0.000 2.497 52 S HA 0.379 4.849 4.470 0.000 0.000 0.218 52 S C 0.970 175.514 174.600 -0.093 0.000 1.023 52 S CA 1.265 59.463 58.200 -0.002 0.000 0.913 52 S CB 0.242 63.435 63.200 -0.012 0.000 0.800 52 S HN 0.866 nan 8.310 nan 0.000 0.505 53 T N 3.340 117.740 114.554 -0.256 0.000 2.907 53 T HA 0.471 4.821 4.350 0.000 0.000 0.298 53 T C -0.525 173.988 174.700 -0.311 0.000 1.017 53 T CA -0.305 61.555 62.100 -0.401 0.000 1.118 53 T CB 0.980 69.343 68.868 -0.842 0.000 0.948 53 T HN 0.197 nan 8.240 nan 0.000 0.531 54 L N 3.083 124.232 121.223 -0.122 0.000 2.312 54 L HA 0.392 4.732 4.340 0.000 0.000 0.281 54 L C 0.219 177.169 176.870 0.133 0.000 1.070 54 L CA -0.483 54.367 54.840 0.015 0.000 0.805 54 L CB 1.442 43.524 42.059 0.038 0.000 1.174 54 L HN 0.565 nan 8.230 nan 0.000 0.434 55 Q N 2.204 122.120 119.800 0.195 0.000 2.352 55 Q HA 0.218 4.558 4.340 0.000 0.000 0.260 55 Q C -0.565 175.508 176.000 0.121 0.000 0.976 55 Q CA 0.207 56.141 55.803 0.219 0.000 0.881 55 Q CB 0.860 29.688 28.738 0.150 0.000 1.235 55 Q HN 0.714 nan 8.270 nan 0.000 0.419 56 S N 2.375 118.136 115.700 0.102 0.000 2.533 56 S HA 0.450 4.920 4.470 0.000 0.000 0.282 56 S C 0.910 175.538 174.600 0.047 0.000 1.304 56 S CA 0.196 58.436 58.200 0.066 0.000 1.063 56 S CB 0.520 63.753 63.200 0.054 0.000 0.881 56 S HN 1.048 nan 8.310 nan 0.000 0.493 57 G N 1.891 110.719 108.800 0.046 0.000 2.195 57 G HA2 -0.211 3.749 3.960 0.000 0.000 0.224 57 G HA3 -0.211 3.749 3.960 0.000 0.000 0.224 57 G C -0.052 174.878 174.900 0.051 0.000 0.990 57 G CA -0.496 44.629 45.100 0.040 0.000 0.639 57 G HN 0.596 nan 8.290 nan 0.000 0.514 58 I N 2.556 123.162 120.570 0.060 0.000 2.472 58 I HA 0.456 4.626 4.170 0.000 0.000 0.290 58 I C -1.844 174.369 176.117 0.159 0.000 1.016 58 I CA -2.312 59.040 61.300 0.087 0.000 1.348 58 I CB 1.308 39.325 38.000 0.027 0.000 1.417 58 I HN -0.124 nan 8.210 nan 0.000 0.521 59 P HA 0.132 nan 4.420 nan 0.000 0.271 59 P C 0.368 177.792 177.300 0.207 0.000 1.226 59 P CA -0.043 63.172 63.100 0.190 0.000 0.765 59 P CB 0.720 32.515 31.700 0.158 0.000 0.835 60 S N 3.159 118.913 115.700 0.090 0.000 2.448 60 S HA -0.283 4.187 4.470 0.000 0.000 0.247 60 S C 1.588 176.183 174.600 -0.008 0.000 1.033 60 S CA 1.583 59.810 58.200 0.045 0.000 1.003 60 S CB -0.625 62.581 63.200 0.010 0.000 0.786 60 S HN 0.628 nan 8.310 nan 0.000 0.495 61 R N 0.193 120.631 120.500 -0.102 0.000 2.285 61 R HA 0.028 4.368 4.340 0.000 0.000 0.213 61 R C -0.353 175.744 176.300 -0.338 0.000 1.068 61 R CA 0.580 56.527 56.100 -0.255 0.000 1.004 61 R CB -0.511 29.569 30.300 -0.367 0.000 0.873 61 R HN 0.247 nan 8.270 nan 0.000 0.467 62 F N 1.657 121.566 119.950 -0.068 0.000 2.424 62 F HA 0.302 4.829 4.527 0.000 0.000 0.356 62 F C 0.029 175.773 175.800 -0.094 0.000 1.110 62 F CA -0.072 57.876 58.000 -0.086 0.000 1.161 62 F CB 1.617 40.590 39.000 -0.045 0.000 1.115 62 F HN -0.080 nan 8.300 nan 0.000 0.507 63 S N 1.523 117.246 115.700 0.038 0.000 2.546 63 S HA 0.766 5.236 4.470 0.000 0.000 0.272 63 S C -0.282 174.271 174.600 -0.078 0.000 1.140 63 S CA -0.985 57.202 58.200 -0.022 0.000 0.920 63 S CB 1.901 65.074 63.200 -0.045 0.000 1.083 63 S HN 0.850 nan 8.310 nan 0.000 0.476 64 G N 1.275 110.058 108.800 -0.028 0.000 2.542 64 G HA2 0.693 4.653 3.960 0.000 0.000 0.311 64 G HA3 0.693 4.653 3.960 0.000 0.000 0.311 64 G C -0.804 174.135 174.900 0.065 0.000 1.298 64 G CA -0.725 44.388 45.100 0.022 0.000 0.973 64 G HN 0.819 nan 8.290 nan 0.000 0.487 65 S N -0.242 115.513 115.700 0.091 0.000 2.570 65 S HA 0.974 5.444 4.470 0.000 0.000 0.286 65 S C -0.083 174.525 174.600 0.014 0.000 1.099 65 S CA -0.269 57.956 58.200 0.041 0.000 0.913 65 S CB 2.153 65.349 63.200 -0.008 0.000 1.085 65 S HN 2.435 nan 8.310 nan 0.000 0.480 66 G N -0.126 108.559 108.800 -0.190 0.000 2.326 66 G HA2 0.371 4.331 3.960 0.000 0.000 0.413 66 G HA3 0.371 4.331 3.960 0.000 0.000 0.413 66 G C -0.224 174.196 174.900 -0.799 0.000 1.444 66 G CA 0.104 44.809 45.100 -0.659 0.000 1.002 66 G HN 1.253 nan 8.290 nan 0.000 0.649 67 S N -1.565 113.548 115.700 -0.977 0.000 3.448 67 S HA 0.451 4.921 4.470 0.000 0.000 0.254 67 S C 1.716 176.128 174.600 -0.313 0.000 1.102 67 S CA 1.675 59.581 58.200 -0.490 0.000 0.797 67 S CB -0.102 62.941 63.200 -0.262 0.000 0.891 67 S HN 1.861 nan 8.310 nan 0.000 0.474 68 G N 0.214 108.853 108.800 -0.268 0.000 2.868 68 G HA2 0.210 4.170 3.960 0.000 0.000 0.201 68 G HA3 0.210 4.170 3.960 0.000 0.000 0.201 68 G C 1.104 176.100 174.900 0.161 0.000 1.130 68 G CA 1.056 46.159 45.100 0.005 0.000 0.777 68 G HN 0.476 nan 8.290 nan 0.000 0.680 69 T N -0.314 114.279 114.554 0.065 0.000 3.085 69 T HA 0.190 4.540 4.350 0.000 0.000 0.241 69 T C 0.015 174.825 174.700 0.184 0.000 0.988 69 T CA 0.467 62.652 62.100 0.141 0.000 1.117 69 T CB 0.383 69.286 68.868 0.059 0.000 0.978 69 T HN 0.264 nan 8.240 nan 0.000 0.454 70 D N 0.195 120.611 120.400 0.027 0.000 2.192 70 D HA 0.530 5.170 4.640 0.000 0.000 0.246 70 D C -1.368 174.908 176.300 -0.040 0.000 1.042 70 D CA -0.598 53.453 54.000 0.085 0.000 0.847 70 D CB 0.647 41.465 40.800 0.030 0.000 1.186 70 D HN -0.018 nan 8.370 nan 0.000 0.461 71 F N 0.837 120.842 119.950 0.093 0.000 2.626 71 F HA 0.590 5.117 4.527 0.000 0.000 0.311 71 F C 0.200 176.152 175.800 0.254 0.000 1.088 71 F CA -0.663 57.430 58.000 0.156 0.000 0.949 71 F CB 2.461 41.572 39.000 0.184 0.000 1.322 71 F HN 0.132 nan 8.300 nan 0.000 0.461 72 T N 2.018 116.814 114.554 0.403 0.000 2.883 72 T HA 0.660 5.010 4.350 0.000 0.000 0.301 72 T C -2.050 172.595 174.700 -0.092 0.000 1.158 72 T CA -0.549 61.660 62.100 0.183 0.000 1.007 72 T CB 2.270 71.171 68.868 0.054 0.000 1.186 72 T HN 0.418 nan 8.240 nan 0.000 0.499 73 L N 2.084 123.020 121.223 -0.480 0.000 2.381 73 L HA 0.683 5.023 4.340 0.000 0.000 0.274 73 L C -0.654 175.974 176.870 -0.404 0.000 0.988 73 L CA -0.027 54.360 54.840 -0.756 0.000 0.824 73 L CB 1.817 43.038 42.059 -1.396 0.000 1.263 73 L HN 0.698 nan 8.230 nan 0.000 0.410 74 T N 6.262 120.648 114.554 -0.280 0.000 2.779 74 T HA 0.654 5.004 4.350 0.000 0.000 0.280 74 T C -0.256 174.308 174.700 -0.227 0.000 0.987 74 T CA -0.099 61.875 62.100 -0.211 0.000 0.966 74 T CB 0.809 69.588 68.868 -0.149 0.000 0.933 74 T HN 0.390 nan 8.240 nan 0.000 0.442 75 I N 3.271 123.678 120.570 -0.273 0.000 2.439 75 I HA 0.291 4.461 4.170 0.000 0.000 0.283 75 I C 0.795 176.711 176.117 -0.335 0.000 1.023 75 I CA -0.665 60.405 61.300 -0.384 0.000 1.100 75 I CB 1.569 39.314 38.000 -0.426 0.000 1.238 75 I HN 0.676 nan 8.210 nan 0.000 0.445 76 S N 3.121 118.632 115.700 -0.315 0.000 2.607 76 S HA 0.243 4.713 4.470 0.000 0.000 0.272 76 S C 0.713 175.162 174.600 -0.252 0.000 1.166 76 S CA -0.623 57.440 58.200 -0.228 0.000 1.021 76 S CB 0.886 63.981 63.200 -0.175 0.000 1.113 76 S HN 0.639 nan 8.310 nan 0.000 0.531 77 S N 0.217 115.811 115.700 -0.178 0.000 3.641 77 S HA -0.140 4.330 4.470 0.000 0.000 0.153 77 S C 0.064 174.552 174.600 -0.185 0.000 0.390 77 S CA -0.203 57.908 58.200 -0.149 0.000 1.397 77 S CB -2.029 61.101 63.200 -0.118 0.000 1.210 77 S HN 0.495 nan 8.310 nan 0.000 0.278 78 L N 4.473 125.590 121.223 -0.177 0.000 2.534 78 L HA 0.117 4.457 4.340 0.000 0.000 0.271 78 L C 0.965 177.784 176.870 -0.084 0.000 1.178 78 L CA 0.204 54.905 54.840 -0.233 0.000 0.907 78 L CB 0.215 42.158 42.059 -0.193 0.000 1.164 78 L HN 0.530 nan 8.230 nan 0.000 0.482 79 E N 6.162 126.282 120.200 -0.133 0.000 2.242 79 E HA 0.211 4.561 4.350 0.000 0.000 0.275 79 E C -1.658 175.024 176.600 0.136 0.000 1.002 79 E CA -1.922 54.479 56.400 0.002 0.000 0.841 79 E CB 1.244 30.940 29.700 -0.006 0.000 1.109 79 E HN 0.356 nan 8.360 nan 0.000 0.394 80 P HA -0.078 nan 4.420 nan 0.000 0.230 80 P C 0.116 177.692 177.300 0.461 0.000 1.158 80 P CA 1.029 64.393 63.100 0.440 0.000 0.769 80 P CB 0.449 32.271 31.700 0.202 0.000 0.807 81 E N 0.079 120.429 120.200 0.250 0.000 2.476 81 E HA -0.014 4.336 4.350 0.000 0.000 0.199 81 E C 0.519 177.222 176.600 0.172 0.000 1.021 81 E CA 0.144 56.664 56.400 0.199 0.000 0.907 81 E CB -0.316 29.457 29.700 0.122 0.000 0.974 81 E HN 0.283 nan 8.360 nan 0.000 0.489 82 D N 0.798 121.238 120.400 0.066 0.000 3.110 82 D HA 0.018 4.658 4.640 0.000 0.000 0.254 82 D C -0.943 175.332 176.300 -0.042 0.000 1.283 82 D CA -0.477 53.566 54.000 0.072 0.000 0.944 82 D CB -0.600 40.252 40.800 0.087 0.000 1.066 82 D HN -0.100 nan 8.370 nan 0.000 0.496 83 F N 0.842 120.901 119.950 0.182 0.000 2.500 83 F HA 0.663 5.190 4.527 0.000 0.000 0.349 83 F C 0.307 176.183 175.800 0.127 0.000 1.127 83 F CA -0.643 57.451 58.000 0.156 0.000 0.998 83 F CB 1.746 40.792 39.000 0.076 0.000 1.237 83 F HN 0.310 nan 8.300 nan 0.000 0.439 84 A N 2.854 125.879 122.820 0.341 0.000 2.506 84 A HA 0.774 5.094 4.320 0.000 0.000 0.305 84 A C -1.549 176.110 177.584 0.125 0.000 1.166 84 A CA -0.761 51.347 52.037 0.117 0.000 0.638 84 A CB 1.371 20.306 19.000 -0.108 0.000 1.336 84 A HN 0.371 nan 8.150 nan 0.000 0.493 85 M N 0.579 120.164 119.600 -0.024 0.000 2.277 85 M HA 0.532 5.012 4.480 0.000 0.000 0.350 85 M C -1.758 174.511 176.300 -0.051 0.000 1.180 85 M CA -0.020 55.314 55.300 0.057 0.000 1.103 85 M CB 0.493 33.111 32.600 0.031 0.000 1.577 85 M HN 0.591 nan 8.290 nan 0.000 0.459 86 Y N 3.303 123.696 120.300 0.155 0.000 2.409 86 Y HA 0.625 5.175 4.550 0.000 0.000 0.343 86 Y C -0.322 175.760 175.900 0.303 0.000 0.973 86 Y CA -0.710 57.532 58.100 0.238 0.000 1.064 86 Y CB 1.558 40.150 38.460 0.220 0.000 1.207 86 Y HN 0.478 nan 8.280 nan 0.000 0.452 87 I N 3.332 124.163 120.570 0.435 0.000 2.499 87 I HA 0.428 4.598 4.170 0.000 0.000 0.288 87 I C -0.646 175.564 176.117 0.155 0.000 1.048 87 I CA -0.787 60.705 61.300 0.320 0.000 1.062 87 I CB 1.376 39.590 38.000 0.356 0.000 1.238 87 I HN 0.662 nan 8.210 nan 0.000 0.426 88 c N 3.563 122.021 118.600 -0.236 0.000 2.382 88 c HA 0.766 5.336 4.570 0.000 0.000 0.363 88 c C -0.248 173.596 174.090 -0.409 0.000 1.213 88 c CA -0.493 55.339 56.329 -0.829 0.000 2.363 88 c CB 1.324 42.997 42.510 -1.395 0.000 2.397 88 c HN 0.927 nan 8.230 nan 0.000 0.573 89 Q N 1.385 120.872 119.800 -0.522 0.000 2.281 89 Q HA 0.325 4.666 4.340 0.000 0.000 0.263 89 Q C -1.466 174.235 176.000 -0.498 0.000 0.989 89 Q CA -0.012 55.511 55.803 -0.466 0.000 0.852 89 Q CB 2.090 30.580 28.738 -0.413 0.000 1.337 89 Q HN 0.992 nan 8.270 nan 0.000 0.418 90 Q N 2.339 121.882 119.800 -0.428 0.000 2.288 90 Q HA 0.280 4.620 4.340 0.000 0.000 0.254 90 Q C -0.564 175.245 176.000 -0.318 0.000 0.932 90 Q CA 0.310 55.881 55.803 -0.387 0.000 0.902 90 Q CB 0.622 29.220 28.738 -0.233 0.000 1.203 90 Q HN 0.722 nan 8.270 nan 0.000 0.415 91 H N 0.273 119.092 119.070 -0.419 0.000 2.637 91 H HA 0.397 4.953 4.556 0.000 0.000 0.245 91 H C -0.415 174.715 175.328 -0.330 0.000 1.190 91 H CA -0.554 55.030 56.048 -0.772 0.000 0.934 91 H CB -0.143 29.070 29.762 -0.915 0.000 1.950 91 H HN 0.727 nan 8.280 nan 0.000 0.614 92 N N 1.294 119.991 118.700 -0.004 0.000 2.409 92 N HA -0.000 4.740 4.740 0.000 0.000 0.174 92 N C -0.167 175.450 175.510 0.178 0.000 1.037 92 N CA 0.709 53.793 53.050 0.057 0.000 0.898 92 N CB 0.682 39.158 38.487 -0.018 0.000 1.010 92 N HN 0.763 nan 8.380 nan 0.000 0.445 93 E N -1.905 118.483 120.200 0.314 0.000 2.409 93 E HA 0.069 4.419 4.350 0.000 0.000 0.280 93 E C -1.308 175.352 176.600 0.101 0.000 1.079 93 E CA -0.821 55.649 56.400 0.117 0.000 0.840 93 E CB 0.260 29.986 29.700 0.044 0.000 1.309 93 E HN -0.154 nan 8.360 nan 0.000 0.447 94 Y N 1.155 121.323 120.300 -0.220 0.000 2.457 94 Y HA 0.223 4.774 4.550 0.000 0.000 0.341 94 Y C -1.548 174.262 175.900 -0.151 0.000 1.240 94 Y CA -1.646 56.224 58.100 -0.384 0.000 1.437 94 Y CB -0.216 37.992 38.460 -0.419 0.000 1.328 94 Y HN 0.353 nan 8.280 nan 0.000 0.588 95 P HA -0.037 nan 4.420 nan 0.000 0.272 95 P C -0.869 176.520 177.300 0.149 0.000 1.223 95 P CA -0.409 62.682 63.100 -0.016 0.000 0.784 95 P CB 0.583 32.272 31.700 -0.017 0.000 0.923 96 W N 1.238 122.617 121.300 0.133 0.000 2.308 96 W HA 0.185 4.845 4.660 0.000 0.000 0.324 96 W C 0.652 177.117 176.519 -0.091 0.000 1.387 96 W CA -0.538 56.800 57.345 -0.011 0.000 1.250 96 W CB 0.310 29.761 29.460 -0.014 0.000 1.257 96 W HN 0.280 nan 8.180 nan 0.000 0.554 97 T N 0.584 115.164 114.554 0.043 0.000 2.908 97 T HA 0.670 5.020 4.350 0.000 0.000 0.290 97 T C -0.846 173.706 174.700 -0.246 0.000 1.034 97 T CA -0.904 61.192 62.100 -0.006 0.000 1.010 97 T CB 1.589 70.496 68.868 0.064 0.000 1.068 97 T HN 0.122 nan 8.240 nan 0.000 0.481 98 F N -0.054 119.922 119.950 0.044 0.000 2.541 98 F HA 0.740 5.267 4.527 0.000 0.000 0.331 98 F C 1.240 177.034 175.800 -0.010 0.000 1.057 98 F CA -0.691 57.318 58.000 0.016 0.000 0.975 98 F CB 1.298 40.327 39.000 0.048 0.000 1.246 98 F HN 0.954 nan 8.300 nan 0.000 0.484 99 G N -0.254 108.635 108.800 0.150 0.000 2.494 99 G HA2 0.406 4.366 3.960 0.000 0.000 0.270 99 G HA3 0.406 4.366 3.960 0.000 0.000 0.270 99 G C 0.883 175.857 174.900 0.123 0.000 1.423 99 G CA -0.189 44.962 45.100 0.085 0.000 1.055 99 G HN 0.865 nan 8.290 nan 0.000 0.536 100 G N -1.938 106.926 108.800 0.106 0.000 2.595 100 G HA2 0.482 4.442 3.960 0.000 0.000 0.213 100 G HA3 0.482 4.442 3.960 0.000 0.000 0.213 100 G C 0.828 175.800 174.900 0.120 0.000 1.141 100 G CA 0.914 46.076 45.100 0.104 0.000 0.806 100 G HN 1.996 nan 8.290 nan 0.000 0.530 101 G N -1.230 107.662 108.800 0.153 0.000 3.069 101 G HA2 0.169 4.130 3.960 0.000 0.000 0.686 101 G HA3 0.169 4.130 3.960 0.000 0.000 0.686 101 G C -0.619 174.393 174.900 0.188 0.000 1.161 101 G CA -0.391 44.814 45.100 0.175 0.000 0.804 101 G HN 0.463 nan 8.290 nan 0.000 0.608 102 T N 2.703 117.395 114.554 0.229 0.000 2.771 102 T HA 0.570 4.920 4.350 0.000 0.000 0.281 102 T C 0.350 175.149 174.700 0.165 0.000 0.982 102 T CA -0.419 61.793 62.100 0.187 0.000 0.978 102 T CB 1.311 70.290 68.868 0.185 0.000 0.930 102 T HN 0.577 nan 8.240 nan 0.000 0.447 103 K N 2.545 122.972 120.400 0.046 0.000 2.234 103 K HA 0.481 4.801 4.320 0.000 0.000 0.277 103 K C -0.775 175.702 176.600 -0.205 0.000 1.038 103 K CA -0.509 55.742 56.287 -0.060 0.000 0.888 103 K CB 1.025 33.427 32.500 -0.162 0.000 1.091 103 K HN 0.346 nan 8.250 nan 0.000 0.467 104 L N 2.930 124.159 121.223 0.009 0.000 2.277 104 L HA 0.229 4.569 4.340 0.000 0.000 0.284 104 L C -0.526 176.422 176.870 0.131 0.000 1.028 104 L CA -0.061 54.817 54.840 0.064 0.000 0.835 104 L CB 0.768 42.954 42.059 0.212 0.000 1.215 104 L HN 0.587 nan 8.230 nan 0.000 0.425 105 E N 4.731 124.895 120.200 -0.059 0.000 2.197 105 E HA 0.196 4.546 4.350 0.000 0.000 0.281 105 E C -0.509 175.904 176.600 -0.311 0.000 0.995 105 E CA -0.829 55.509 56.400 -0.103 0.000 0.808 105 E CB 1.541 31.176 29.700 -0.109 0.000 1.093 105 E HN 0.637 nan 8.360 nan 0.000 0.394 106 I N 3.888 123.986 120.570 -0.787 0.000 2.648 106 I HA -0.009 4.161 4.170 0.000 0.000 0.284 106 I C 0.063 175.895 176.117 -0.476 0.000 1.153 106 I CA 0.265 60.803 61.300 -1.270 0.000 1.426 106 I CB 0.359 37.633 38.000 -1.210 0.000 1.381 106 I HN 0.410 nan 8.210 nan 0.000 0.571 107 K N 7.810 128.019 120.400 -0.318 0.000 2.144 107 K HA 0.519 4.839 4.320 0.000 0.000 0.270 107 K C -0.481 176.061 176.600 -0.096 0.000 1.005 107 K CA -0.531 55.679 56.287 -0.128 0.000 0.932 107 K CB 0.840 33.309 32.500 -0.051 0.000 1.021 107 K HN 0.689 nan 8.250 nan 0.000 0.462 108 R N 0.000 120.468 120.500 -0.053 0.000 2.786 108 R HA 0.000 4.340 4.340 0.000 0.000 0.208 108 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 108 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535