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 3e1c_1_X DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.295 176.300 -0.008 0.000 0.893 5 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 5 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 6 I N 2.011 122.576 120.570 -0.008 0.000 2.471 6 I HA 0.130 4.300 4.170 0.000 0.000 0.294 6 I C 0.645 176.754 176.117 -0.012 0.000 1.123 6 I CA 0.130 61.424 61.300 -0.010 0.000 1.336 6 I CB -0.056 37.939 38.000 -0.009 0.000 1.430 6 I HN -0.175 nan 8.210 nan 0.000 0.533 7 R N 7.036 127.528 120.500 -0.014 0.000 2.387 7 R HA 0.274 4.614 4.340 0.000 0.000 0.321 7 R C -0.298 175.990 176.300 -0.020 0.000 1.174 7 R CA -0.078 56.011 56.100 -0.018 0.000 1.002 7 R CB -0.057 30.233 30.300 -0.018 0.000 1.028 7 R HN 0.625 nan 8.270 nan 0.000 0.482 8 I N 4.423 124.980 120.570 -0.022 0.000 2.311 8 I HA 0.063 4.233 4.170 0.000 0.000 0.297 8 I C 0.516 176.612 176.117 -0.035 0.000 1.131 8 I CA -0.097 61.188 61.300 -0.026 0.000 1.289 8 I CB 0.227 38.213 38.000 -0.023 0.000 1.446 8 I HN 0.324 nan 8.210 nan 0.000 0.524 9 R N 6.750 127.227 120.500 -0.038 0.000 3.688 9 R HA 0.262 4.602 4.340 0.000 0.000 0.194 9 R C -0.416 175.845 176.300 -0.065 0.000 1.677 9 R CA -0.261 55.809 56.100 -0.050 0.000 1.351 9 R CB -0.473 29.801 30.300 -0.044 0.000 1.338 9 R HN 0.587 nan 8.270 nan 0.000 0.731 10 L N 3.474 124.653 121.223 -0.073 0.000 2.540 10 L HA -0.018 4.322 4.340 0.000 0.000 0.276 10 L C 0.628 177.427 176.870 -0.117 0.000 1.212 10 L CA 0.664 55.453 54.840 -0.084 0.000 0.893 10 L CB -0.245 41.766 42.059 -0.080 0.000 1.138 10 L HN 0.483 nan 8.230 nan 0.000 0.491 11 K N 2.628 122.962 120.400 -0.111 0.000 2.535 11 K HA 0.858 5.178 4.320 0.000 0.000 0.251 11 K C -1.588 174.926 176.600 -0.143 0.000 0.942 11 K CA -0.809 55.392 56.287 -0.144 0.000 0.798 11 K CB 2.290 34.703 32.500 -0.145 0.000 1.267 11 K HN 0.526 nan 8.250 nan 0.000 0.434 12 A N 2.526 125.266 122.820 -0.132 0.000 2.435 12 A HA 0.611 4.931 4.320 0.000 0.000 0.304 12 A C -0.200 177.338 177.584 -0.076 0.000 1.064 12 A CA -0.980 51.025 52.037 -0.053 0.000 0.727 12 A CB 0.364 19.388 19.000 0.040 0.000 1.284 12 A HN 0.682 nan 8.150 nan 0.000 0.415 13 F N 0.311 120.285 119.950 0.039 0.000 2.307 13 F HA -0.047 4.480 4.527 0.000 0.000 0.301 13 F C 0.904 176.733 175.800 0.047 0.000 1.076 13 F CA 1.723 59.747 58.000 0.041 0.000 1.383 13 F CB 0.245 39.264 39.000 0.033 0.000 1.055 13 F HN 0.510 nan 8.300 nan 0.000 0.526 14 D N -2.449 118.089 120.400 0.231 0.000 2.819 14 D HA 0.089 4.729 4.640 0.000 0.000 0.232 14 D C 0.747 177.189 176.300 0.237 0.000 1.160 14 D CA -0.451 53.663 54.000 0.191 0.000 0.858 14 D CB 0.898 41.788 40.800 0.150 0.000 1.610 14 D HN -0.177 nan 8.370 nan 0.000 0.481 15 H N 3.947 123.094 119.070 0.129 0.000 2.289 15 H HA -0.102 4.454 4.556 0.000 0.000 0.296 15 H C 1.436 176.831 175.328 0.111 0.000 1.091 15 H CA 2.177 58.324 56.048 0.165 0.000 1.274 15 H CB 0.380 30.172 29.762 0.051 0.000 1.364 15 H HN 0.436 nan 8.280 nan 0.000 0.490 16 R N -0.726 119.862 120.500 0.147 0.000 2.190 16 R HA -0.182 4.159 4.340 0.000 0.000 0.255 16 R C 2.422 178.782 176.300 0.100 0.000 1.143 16 R CA 1.952 58.096 56.100 0.074 0.000 0.965 16 R CB -0.227 30.094 30.300 0.036 0.000 0.889 16 R HN 0.287 nan 8.270 nan 0.000 0.448 17 L N -0.428 120.867 121.223 0.119 0.000 2.354 17 L HA 0.066 4.406 4.340 0.000 0.000 0.212 17 L C 2.249 179.170 176.870 0.085 0.000 1.091 17 L CA 0.740 55.636 54.840 0.095 0.000 0.828 17 L CB -0.435 41.688 42.059 0.107 0.000 0.973 17 L HN 0.234 nan 8.230 nan 0.000 0.461 18 I N -0.088 120.536 120.570 0.090 0.000 2.439 18 I HA -0.265 3.905 4.170 0.000 0.000 0.251 18 I C 1.960 178.110 176.117 0.056 0.000 1.139 18 I CA 1.162 62.484 61.300 0.036 0.000 1.438 18 I CB 0.164 38.139 38.000 -0.042 0.000 1.085 18 I HN 0.155 nan 8.210 nan 0.000 0.427 19 D N 0.669 121.150 120.400 0.134 0.000 2.092 19 D HA -0.238 4.402 4.640 0.000 0.000 0.193 19 D C 2.182 178.525 176.300 0.072 0.000 0.994 19 D CA 1.378 55.455 54.000 0.128 0.000 0.828 19 D CB -0.265 40.639 40.800 0.173 0.000 0.963 19 D HN 0.424 nan 8.370 nan 0.000 0.450 20 Q N -0.081 119.757 119.800 0.063 0.000 2.173 20 Q HA -0.230 4.110 4.340 0.000 0.000 0.208 20 Q C 2.011 178.030 176.000 0.032 0.000 0.989 20 Q CA 1.720 57.548 55.803 0.041 0.000 0.872 20 Q CB -0.147 28.614 28.738 0.040 0.000 0.909 20 Q HN 0.277 nan 8.270 nan 0.000 0.420 21 A N 0.078 122.916 122.820 0.031 0.000 1.831 21 A HA -0.149 4.171 4.320 0.000 0.000 0.213 21 A C 2.198 179.787 177.584 0.009 0.000 1.223 21 A CA 1.690 53.737 52.037 0.017 0.000 0.604 21 A CB -1.229 17.778 19.000 0.012 0.000 0.878 21 A HN 0.359 nan 8.150 nan 0.000 0.450 22 T N -0.173 114.383 114.554 0.003 0.000 2.803 22 T HA -0.093 4.257 4.350 0.000 0.000 0.269 22 T C 1.807 176.509 174.700 0.003 0.000 1.052 22 T CA 2.055 64.152 62.100 -0.006 0.000 1.136 22 T CB -0.491 68.366 68.868 -0.018 0.000 0.864 22 T HN 0.556 nan 8.240 nan 0.000 0.467 23 A N 0.598 123.426 122.820 0.013 0.000 2.121 23 A HA -0.015 4.305 4.320 0.000 0.000 0.218 23 A C 2.114 179.705 177.584 0.010 0.000 1.154 23 A CA 1.444 53.489 52.037 0.015 0.000 0.679 23 A CB -0.343 18.671 19.000 0.023 0.000 0.795 23 A HN 0.742 nan 8.150 nan 0.000 0.458 24 E N -0.469 119.736 120.200 0.009 0.000 2.102 24 E HA -0.033 4.317 4.350 0.000 0.000 0.190 24 E C 1.704 178.306 176.600 0.003 0.000 0.971 24 E CA 0.775 57.179 56.400 0.006 0.000 0.821 24 E CB -0.219 29.485 29.700 0.007 0.000 0.777 24 E HN 0.662 nan 8.360 nan 0.000 0.460 25 I N 1.756 122.326 120.570 0.000 0.000 2.142 25 I HA -0.243 3.927 4.170 0.000 0.000 0.240 25 I C 2.641 178.757 176.117 -0.003 0.000 1.078 25 I CA 1.122 62.420 61.300 -0.003 0.000 1.343 25 I CB -0.589 37.406 38.000 -0.007 0.000 1.046 25 I HN 0.028 nan 8.210 nan 0.000 0.405 26 V N -1.435 118.478 119.914 -0.002 0.000 3.026 26 V HA -0.182 3.938 4.120 0.000 0.000 0.265 26 V C 2.074 178.169 176.094 0.001 0.000 1.121 26 V CA 1.813 64.112 62.300 -0.001 0.000 1.142 26 V CB -0.635 31.188 31.823 -0.000 0.000 0.730 26 V HN 0.519 nan 8.190 nan 0.000 0.503 27 E N 1.884 122.085 120.200 0.002 0.000 2.052 27 E HA -0.106 4.244 4.350 0.000 0.000 0.192 27 E C 2.387 178.988 176.600 0.002 0.000 0.958 27 E CA 1.942 58.344 56.400 0.003 0.000 0.835 27 E CB -0.323 29.379 29.700 0.004 0.000 0.811 27 E HN 0.768 nan 8.360 nan 0.000 0.462 28 T N 0.175 114.730 114.554 0.002 0.000 2.624 28 T HA -0.165 4.185 4.350 0.000 0.000 0.268 28 T C 2.059 176.759 174.700 0.000 0.000 1.041 28 T CA 2.438 64.539 62.100 0.001 0.000 1.159 28 T CB -0.759 68.109 68.868 0.001 0.000 0.863 28 T HN 0.202 nan 8.240 nan 0.000 0.434 29 A N 1.455 124.275 122.820 -0.001 0.000 1.972 29 A HA 0.037 4.357 4.320 0.000 0.000 0.219 29 A C 2.341 179.924 177.584 -0.002 0.000 1.169 29 A CA 1.776 53.812 52.037 -0.002 0.000 0.635 29 A CB -0.667 18.331 19.000 -0.003 0.000 0.810 29 A HN 0.632 nan 8.150 nan 0.000 0.446 30 K N -0.613 119.786 120.400 -0.001 0.000 2.418 30 K HA 0.062 4.382 4.320 0.000 0.000 0.195 30 K C 1.872 178.472 176.600 -0.000 0.000 1.035 30 K CA 0.103 56.389 56.287 -0.001 0.000 1.003 30 K CB -0.078 32.422 32.500 -0.001 0.000 0.793 30 K HN 0.394 nan 8.250 nan 0.000 0.494 31 R N -0.307 120.193 120.500 -0.000 0.000 2.226 31 R HA -0.125 4.215 4.340 0.000 0.000 0.246 31 R C 1.229 177.530 176.300 0.000 0.000 1.161 31 R CA 1.897 57.997 56.100 0.000 0.000 0.997 31 R CB -0.072 30.228 30.300 0.001 0.000 0.870 31 R HN 0.324 nan 8.270 nan 0.000 0.465 32 T N -5.412 109.142 114.554 -0.000 0.000 3.253 32 T HA 0.392 4.742 4.350 0.000 0.000 0.299 32 T C 0.353 175.053 174.700 -0.001 0.000 0.927 32 T CA -0.034 62.066 62.100 -0.000 0.000 0.926 32 T CB 1.359 70.227 68.868 -0.000 0.000 1.183 32 T HN 0.286 nan 8.240 nan 0.000 0.557 33 G N 1.265 110.065 108.800 -0.001 0.000 2.619 33 G HA2 0.558 4.518 3.960 0.000 0.000 0.146 33 G HA3 0.558 4.518 3.960 0.000 0.000 0.146 33 G C -0.640 174.259 174.900 -0.002 0.000 1.192 33 G CA -0.089 45.010 45.100 -0.001 0.000 1.063 33 G HN 0.907 nan 8.290 nan 0.000 0.538 34 A N 0.106 122.925 122.820 -0.002 0.000 2.517 34 A HA 0.130 4.450 4.320 0.000 0.000 0.286 34 A C 0.789 178.371 177.584 -0.003 0.000 0.908 34 A CA 1.528 53.564 52.037 -0.003 0.000 1.089 34 A CB -0.519 18.479 19.000 -0.003 0.000 0.754 34 A HN 0.860 nan 8.150 nan 0.000 0.410 35 Q N 3.055 122.854 119.800 -0.003 0.000 2.613 35 Q HA 0.284 4.625 4.340 0.000 0.000 0.228 35 Q C -0.501 175.497 176.000 -0.003 0.000 1.318 35 Q CA -0.335 55.466 55.803 -0.002 0.000 0.907 35 Q CB -0.175 28.561 28.738 -0.002 0.000 1.593 35 Q HN 0.595 nan 8.270 nan 0.000 0.559 36 V N 6.124 126.035 119.914 -0.004 0.000 2.425 36 V HA 0.024 4.144 4.120 0.000 0.000 0.276 36 V C 0.540 176.631 176.094 -0.006 0.000 1.017 36 V CA -0.120 62.177 62.300 -0.005 0.000 1.062 36 V CB -0.085 31.735 31.823 -0.005 0.000 0.997 36 V HN 0.672 nan 8.190 nan 0.000 0.476 37 R N 4.240 124.735 120.500 -0.008 0.000 2.734 37 R HA 0.366 4.706 4.340 0.000 0.000 0.266 37 R C 1.125 177.417 176.300 -0.014 0.000 1.044 37 R CA 0.284 56.378 56.100 -0.010 0.000 1.128 37 R CB 0.062 30.355 30.300 -0.011 0.000 1.010 37 R HN 0.847 nan 8.270 nan 0.000 0.461 38 G N 0.639 109.430 108.800 -0.015 0.000 3.462 38 G HA2 0.022 3.982 3.960 0.000 0.000 0.168 38 G HA3 0.022 3.982 3.960 0.000 0.000 0.168 38 G C -1.650 173.232 174.900 -0.029 0.000 1.220 38 G CA -0.048 45.038 45.100 -0.023 0.000 0.862 38 G HN 0.484 nan 8.290 nan 0.000 0.812 39 P HA 0.248 nan 4.420 nan 0.000 0.259 39 P C 0.701 177.991 177.300 -0.016 0.000 1.233 39 P CA -0.091 63.001 63.100 -0.012 0.000 0.827 39 P CB 0.393 32.098 31.700 0.007 0.000 1.154 40 I N 0.560 121.117 120.570 -0.021 0.000 2.379 40 I HA 0.374 4.544 4.170 0.000 0.000 0.290 40 I C -2.417 173.689 176.117 -0.018 0.000 1.063 40 I CA -2.613 58.680 61.300 -0.012 0.000 1.351 40 I CB 0.154 38.146 38.000 -0.013 0.000 1.410 40 I HN -0.196 nan 8.210 nan 0.000 0.505 41 P HA 0.318 nan 4.420 nan 0.000 0.276 41 P C -0.856 176.446 177.300 0.003 0.000 1.252 41 P CA -0.436 62.678 63.100 0.022 0.000 0.802 41 P CB 1.524 33.269 31.700 0.074 0.000 1.035 42 L N 0.960 122.184 121.223 0.003 0.000 2.304 42 L HA 0.439 4.779 4.340 0.000 0.000 0.268 42 L C -2.092 174.793 176.870 0.024 0.000 1.010 42 L CA -2.673 52.168 54.840 0.002 0.000 0.813 42 L CB 0.083 42.131 42.059 -0.019 0.000 1.315 42 L HN 0.219 nan 8.230 nan 0.000 0.445 43 P HA 0.033 nan 4.420 nan 0.000 0.254 43 P C -0.424 176.891 177.300 0.025 0.000 1.467 43 P CA 0.143 63.254 63.100 0.017 0.000 1.281 43 P CB -0.564 31.142 31.700 0.011 0.000 1.754 44 T N 4.696 119.272 114.554 0.037 0.000 2.784 44 T HA 0.082 4.432 4.350 0.000 0.000 0.291 44 T C 1.017 175.727 174.700 0.016 0.000 0.942 44 T CA -0.253 61.877 62.100 0.050 0.000 1.161 44 T CB 0.057 68.969 68.868 0.074 0.000 0.885 44 T HN 0.095 nan 8.240 nan 0.000 0.534 45 R N 3.902 124.414 120.500 0.021 0.000 4.496 45 R HA 0.075 4.415 4.340 0.000 0.000 0.211 45 R C 0.616 176.908 176.300 -0.013 0.000 1.738 45 R CA -0.165 55.947 56.100 0.020 0.000 1.528 45 R CB -0.279 30.051 30.300 0.050 0.000 1.414 45 R HN 0.585 nan 8.270 nan 0.000 0.812 46 K N 1.345 121.726 120.400 -0.033 0.000 3.443 46 K HA -0.079 4.241 4.320 0.000 0.000 0.290 46 K C 0.165 176.723 176.600 -0.070 0.000 0.785 46 K CA 0.588 56.839 56.287 -0.061 0.000 1.004 46 K CB -0.124 32.350 32.500 -0.045 0.000 1.084 46 K HN 0.370 nan 8.250 nan 0.000 0.366 47 E N 0.647 120.786 120.200 -0.101 0.000 2.342 47 E HA 0.184 4.534 4.350 0.000 0.000 0.257 47 E C -0.017 176.537 176.600 -0.077 0.000 1.150 47 E CA -0.697 55.685 56.400 -0.030 0.000 0.926 47 E CB 0.806 30.588 29.700 0.136 0.000 1.074 47 E HN 0.033 nan 8.360 nan 0.000 0.449 48 R N 1.391 121.953 120.500 0.103 0.000 2.255 48 R HA 0.355 4.696 4.340 0.000 0.000 0.326 48 R C -1.018 175.528 176.300 0.410 0.000 0.986 48 R CA -0.379 55.813 56.100 0.153 0.000 0.847 48 R CB 0.254 30.616 30.300 0.103 0.000 1.111 48 R HN 0.319 nan 8.270 nan 0.000 0.452 49 F N 0.911 120.912 119.950 0.087 0.000 2.482 49 F HA 0.369 4.896 4.527 0.000 0.000 0.331 49 F C 0.509 176.375 175.800 0.110 0.000 1.115 49 F CA -1.244 56.813 58.000 0.096 0.000 0.955 49 F CB 2.071 41.139 39.000 0.114 0.000 1.136 49 F HN 0.296 nan 8.300 nan 0.000 0.452 50 T N 0.394 115.059 114.554 0.185 0.000 2.890 50 T HA 0.638 4.988 4.350 0.000 0.000 0.295 50 T C -1.105 173.640 174.700 0.075 0.000 0.993 50 T CA -0.781 61.394 62.100 0.125 0.000 0.979 50 T CB 1.300 70.215 68.868 0.078 0.000 0.967 50 T HN 0.425 nan 8.240 nan 0.000 0.441 51 V N 4.511 124.482 119.914 0.094 0.000 2.555 51 V HA 0.658 4.778 4.120 0.000 0.000 0.302 51 V C -0.614 175.511 176.094 0.051 0.000 1.038 51 V CA -1.325 61.008 62.300 0.056 0.000 0.887 51 V CB 1.688 33.542 31.823 0.052 0.000 0.991 51 V HN 0.970 nan 8.190 nan 0.000 0.434 52 L N 8.318 129.557 121.223 0.027 0.000 2.363 52 L HA 0.417 4.757 4.340 0.000 0.000 0.286 52 L C 0.458 177.340 176.870 0.020 0.000 1.106 52 L CA 0.388 55.239 54.840 0.019 0.000 0.859 52 L CB 0.593 42.654 42.059 0.004 0.000 1.223 52 L HN 0.680 nan 8.230 nan 0.000 0.446 53 I N 2.018 122.606 120.570 0.030 0.000 3.762 53 I HA 0.243 4.413 4.170 0.000 0.000 0.333 53 I C 0.284 176.418 176.117 0.028 0.000 1.566 53 I CA -0.229 61.088 61.300 0.029 0.000 1.129 53 I CB -0.546 37.478 38.000 0.039 0.000 1.218 53 I HN 0.619 nan 8.210 nan 0.000 0.456 54 S N 3.608 119.321 115.700 0.020 0.000 2.443 54 S HA 0.327 4.797 4.470 0.000 0.000 0.284 54 S C -0.830 173.787 174.600 0.029 0.000 1.206 54 S CA -0.694 57.518 58.200 0.021 0.000 1.074 54 S CB 0.375 63.579 63.200 0.006 0.000 0.963 54 S HN 0.339 nan 8.310 nan 0.000 0.501 55 P HA -0.036 nan 4.420 nan 0.000 0.236 55 P C 0.162 177.537 177.300 0.124 0.000 1.172 55 P CA 1.029 64.169 63.100 0.066 0.000 0.759 55 P CB -0.173 31.562 31.700 0.058 0.000 0.843 56 H N -2.073 117.002 119.070 0.007 0.000 2.990 56 H HA 0.146 4.702 4.556 0.000 0.000 0.336 56 H C 0.025 175.357 175.328 0.006 0.000 1.306 56 H CA -0.717 55.335 56.048 0.006 0.000 1.118 56 H CB 2.216 31.981 29.762 0.005 0.000 1.856 56 H HN -0.438 nan 8.280 nan 0.000 0.538 57 V N 2.574 121.961 119.914 -0.879 0.000 3.284 57 V HA -0.148 3.972 4.120 0.000 0.000 0.273 57 V C 0.267 176.237 176.094 -0.207 0.000 1.178 57 V CA 1.260 63.285 62.300 -0.458 0.000 1.177 57 V CB -1.445 30.100 31.823 -0.464 0.000 0.793 57 V HN 0.483 nan 8.190 nan 0.000 0.536 58 N N 0.081 118.733 118.700 -0.080 0.000 2.263 58 N HA 0.095 4.835 4.740 0.000 0.000 0.239 58 N C 0.059 175.570 175.510 0.001 0.000 1.317 58 N CA -0.389 52.670 53.050 0.015 0.000 0.909 58 N CB 0.227 38.772 38.487 0.096 0.000 1.171 58 N HN 0.190 nan 8.380 nan 0.000 0.492 59 K N 1.144 121.551 120.400 0.012 0.000 2.489 59 K HA -0.181 4.139 4.320 0.000 0.000 0.278 59 K C 0.370 176.974 176.600 0.007 0.000 1.000 59 K CA 0.370 56.661 56.287 0.007 0.000 1.012 59 K CB 0.171 32.677 32.500 0.010 0.000 0.903 59 K HN 0.540 nan 8.250 nan 0.000 0.485 60 D N 2.375 122.776 120.400 0.003 0.000 4.078 60 D HA -0.412 4.228 4.640 0.000 0.000 0.196 60 D C -0.298 176.006 176.300 0.007 0.000 0.717 60 D CA 2.647 56.650 54.000 0.003 0.000 0.950 60 D CB -0.487 40.314 40.800 0.002 0.000 0.423 60 D HN 0.940 nan 8.370 nan 0.000 0.373 61 A N 0.321 123.147 122.820 0.010 0.000 2.311 61 A HA -0.264 4.056 4.320 0.000 0.000 0.284 61 A C 0.416 178.013 177.584 0.022 0.000 1.409 61 A CA 2.150 54.197 52.037 0.017 0.000 0.764 61 A CB -1.482 17.531 19.000 0.021 0.000 1.095 61 A HN 0.386 nan 8.150 nan 0.000 0.369 62 R N 0.525 121.038 120.500 0.021 0.000 3.050 62 R HA 0.161 4.501 4.340 0.000 0.000 0.275 62 R C -0.444 175.878 176.300 0.037 0.000 1.373 62 R CA -0.626 55.493 56.100 0.033 0.000 1.612 62 R CB 0.438 30.753 30.300 0.025 0.000 1.218 62 R HN 0.522 nan 8.270 nan 0.000 0.621 63 D N 2.292 122.722 120.400 0.050 0.000 2.376 63 D HA -0.125 4.515 4.640 0.000 0.000 0.278 63 D C -0.169 176.121 176.300 -0.017 0.000 1.384 63 D CA 0.500 54.499 54.000 -0.003 0.000 1.033 63 D CB 0.459 41.286 40.800 0.045 0.000 1.102 63 D HN 0.276 nan 8.370 nan 0.000 0.530 64 Q N 3.837 123.596 119.800 -0.069 0.000 2.300 64 Q HA 0.044 4.384 4.340 0.000 0.000 0.262 64 Q C -0.876 175.010 176.000 -0.190 0.000 1.109 64 Q CA -0.215 55.568 55.803 -0.033 0.000 0.905 64 Q CB 0.158 28.887 28.738 -0.016 0.000 1.280 64 Q HN 0.454 nan 8.270 nan 0.000 0.426 65 Y N 2.184 122.528 120.300 0.072 0.000 2.307 65 Y HA 0.096 4.647 4.550 0.000 0.000 0.324 65 Y C 0.704 176.604 175.900 0.000 0.000 1.238 65 Y CA -0.330 57.794 58.100 0.040 0.000 1.280 65 Y CB 0.887 39.386 38.460 0.066 0.000 1.248 65 Y HN 0.604 nan 8.280 nan 0.000 0.508 66 E N 1.382 121.639 120.200 0.094 0.000 2.292 66 E HA 0.621 4.971 4.350 0.000 0.000 0.258 66 E C -1.492 175.032 176.600 -0.128 0.000 1.115 66 E CA -0.761 55.621 56.400 -0.029 0.000 0.929 66 E CB 1.929 31.617 29.700 -0.020 0.000 1.161 66 E HN 0.416 nan 8.360 nan 0.000 0.453 67 I N -0.582 119.842 120.570 -0.244 0.000 3.195 67 I HA 0.257 4.428 4.170 0.000 0.000 0.313 67 I C -0.058 175.976 176.117 -0.137 0.000 1.237 67 I CA -1.026 60.120 61.300 -0.257 0.000 0.963 67 I CB 2.162 39.823 38.000 -0.565 0.000 1.278 67 I HN 0.536 nan 8.210 nan 0.000 0.460 68 R N 1.039 121.504 120.500 -0.058 0.000 2.102 68 R HA 0.279 4.619 4.340 0.000 0.000 0.208 68 R C -0.334 175.971 176.300 0.008 0.000 1.131 68 R CA 0.998 57.093 56.100 -0.008 0.000 1.054 68 R CB -0.963 29.373 30.300 0.060 0.000 0.954 68 R HN 0.738 nan 8.270 nan 0.000 0.465 69 T N 2.639 117.212 114.554 0.033 0.000 2.648 69 T HA -0.214 4.136 4.350 0.000 0.000 0.488 69 T C -0.787 173.956 174.700 0.072 0.000 0.793 69 T CA 0.919 63.031 62.100 0.019 0.000 2.554 69 T CB -1.236 67.635 68.868 0.005 0.000 1.654 69 T HN 0.388 nan 8.240 nan 0.000 0.499 70 H N 2.851 121.882 119.070 -0.065 0.000 2.646 70 H HA 0.627 5.183 4.556 0.000 0.000 0.328 70 H C -0.806 174.471 175.328 -0.084 0.000 0.998 70 H CA -1.142 54.862 56.048 -0.074 0.000 1.225 70 H CB 0.458 30.175 29.762 -0.075 0.000 1.457 70 H HN 0.361 nan 8.280 nan 0.000 0.505 71 L N 4.476 125.561 121.223 -0.229 0.000 2.342 71 L HA 0.686 5.026 4.340 0.000 0.000 0.271 71 L C 0.204 176.889 176.870 -0.308 0.000 1.008 71 L CA -0.668 54.022 54.840 -0.249 0.000 0.818 71 L CB 2.045 44.030 42.059 -0.124 0.000 1.296 71 L HN 0.576 nan 8.230 nan 0.000 0.427 72 R N 1.418 121.763 120.500 -0.259 0.000 2.947 72 R HA 0.859 5.199 4.340 0.000 0.000 0.253 72 R C -1.554 174.680 176.300 -0.110 0.000 1.208 72 R CA -1.033 54.956 56.100 -0.184 0.000 1.012 72 R CB 1.819 31.991 30.300 -0.212 0.000 1.267 72 R HN 0.413 nan 8.270 nan 0.000 0.473 73 L N 1.159 122.335 121.223 -0.077 0.000 2.406 73 L HA 0.420 4.760 4.340 0.000 0.000 0.270 73 L C -0.984 175.860 176.870 -0.043 0.000 0.982 73 L CA -0.857 53.952 54.840 -0.052 0.000 0.843 73 L CB 2.132 44.169 42.059 -0.038 0.000 1.225 73 L HN 0.228 nan 8.230 nan 0.000 0.412 74 V N 2.218 122.109 119.914 -0.039 0.000 2.432 74 V HA 0.178 4.298 4.120 0.000 0.000 0.271 74 V C -0.398 175.683 176.094 -0.022 0.000 1.046 74 V CA 0.047 62.330 62.300 -0.028 0.000 0.945 74 V CB 1.644 33.452 31.823 -0.026 0.000 0.992 74 V HN 0.740 nan 8.190 nan 0.000 0.471 75 D N 5.082 125.472 120.400 -0.017 0.000 2.629 75 D HA 0.573 5.213 4.640 0.000 0.000 0.250 75 D C -0.556 175.738 176.300 -0.011 0.000 1.126 75 D CA -0.571 53.421 54.000 -0.014 0.000 0.852 75 D CB 1.379 42.171 40.800 -0.013 0.000 1.335 75 D HN 0.553 nan 8.370 nan 0.000 0.518 76 I N 1.867 122.431 120.570 -0.009 0.000 2.509 76 I HA 0.412 4.582 4.170 0.000 0.000 0.293 76 I C 0.317 176.431 176.117 -0.006 0.000 1.020 76 I CA -1.051 60.245 61.300 -0.007 0.000 1.088 76 I CB 2.007 40.002 38.000 -0.007 0.000 1.267 76 I HN 0.338 nan 8.210 nan 0.000 0.430 77 V N 4.488 124.399 119.914 -0.005 0.000 2.427 77 V HA 0.019 4.139 4.120 0.000 0.000 0.248 77 V C 0.847 176.939 176.094 -0.004 0.000 1.051 77 V CA 1.907 64.204 62.300 -0.004 0.000 1.048 77 V CB -0.412 31.409 31.823 -0.004 0.000 0.666 77 V HN 0.967 nan 8.190 nan 0.000 0.456 78 E N -0.596 119.602 120.200 -0.004 0.000 2.412 78 E HA 0.334 4.684 4.350 0.000 0.000 0.279 78 E C -2.599 173.999 176.600 -0.004 0.000 0.984 78 E CA -1.509 54.888 56.400 -0.004 0.000 0.788 78 E CB 2.032 31.730 29.700 -0.003 0.000 1.277 78 E HN 0.016 nan 8.360 nan 0.000 0.455 79 P HA 0.032 nan 4.420 nan 0.000 0.249 79 P C -0.539 176.759 177.300 -0.003 0.000 1.686 79 P CA -0.035 63.063 63.100 -0.003 0.000 0.873 79 P CB -0.875 30.823 31.700 -0.003 0.000 1.828 80 T N 2.576 117.128 114.554 -0.003 0.000 3.058 80 T HA -0.019 4.331 4.350 0.000 0.000 0.249 80 T C 1.603 176.302 174.700 -0.002 0.000 0.949 80 T CA 0.055 62.154 62.100 -0.002 0.000 1.204 80 T CB -0.030 68.837 68.868 -0.002 0.000 0.963 80 T HN 0.381 nan 8.240 nan 0.000 0.634 81 E N 4.235 124.434 120.200 -0.002 0.000 2.153 81 E HA -0.251 4.099 4.350 0.000 0.000 0.194 81 E C 1.788 178.387 176.600 -0.001 0.000 0.988 81 E CA 1.085 57.484 56.400 -0.001 0.000 0.811 81 E CB -0.203 29.497 29.700 -0.001 0.000 0.746 81 E HN 0.782 nan 8.360 nan 0.000 0.466 82 K N 0.507 120.906 120.400 -0.001 0.000 2.515 82 K HA 0.010 4.330 4.320 0.000 0.000 0.196 82 K C 1.625 178.225 176.600 -0.001 0.000 1.038 82 K CA 1.392 57.678 56.287 -0.001 0.000 0.967 82 K CB 0.065 32.565 32.500 -0.001 0.000 0.780 82 K HN 0.029 nan 8.250 nan 0.000 0.483 83 T N 0.188 114.741 114.554 -0.001 0.000 3.056 83 T HA 0.030 4.380 4.350 0.000 0.000 0.243 83 T C 1.567 176.266 174.700 -0.001 0.000 0.995 83 T CA 0.579 62.678 62.100 -0.001 0.000 1.091 83 T CB 0.273 69.141 68.868 -0.001 0.000 0.990 83 T HN 0.205 nan 8.240 nan 0.000 0.464 84 V N -0.284 119.629 119.914 -0.002 0.000 3.235 84 V HA 0.173 4.293 4.120 0.000 0.000 0.259 84 V C 1.871 177.964 176.094 -0.002 0.000 1.133 84 V CA 1.867 64.165 62.300 -0.002 0.000 1.128 84 V CB -0.548 31.273 31.823 -0.003 0.000 0.757 84 V HN 0.387 nan 8.190 nan 0.000 0.469 85 D N 1.761 122.160 120.400 -0.001 0.000 2.149 85 D HA -0.181 4.460 4.640 0.000 0.000 0.198 85 D C 2.112 178.412 176.300 -0.001 0.000 0.990 85 D CA 1.873 55.872 54.000 -0.001 0.000 0.839 85 D CB -0.151 40.649 40.800 -0.001 0.000 0.948 85 D HN 0.554 nan 8.370 nan 0.000 0.460 86 A N 0.281 123.100 122.820 -0.001 0.000 1.908 86 A HA -0.137 4.183 4.320 0.000 0.000 0.218 86 A C 2.286 179.870 177.584 -0.000 0.000 1.181 86 A CA 1.848 53.885 52.037 0.000 0.000 0.627 86 A CB -1.081 17.919 19.000 0.000 0.000 0.818 86 A HN 0.517 nan 8.150 nan 0.000 0.445 87 L N -3.154 118.068 121.223 -0.001 0.000 2.275 87 L HA 0.072 4.412 4.340 0.000 0.000 0.215 87 L C 2.100 178.969 176.870 -0.002 0.000 1.119 87 L CA 1.898 56.737 54.840 -0.002 0.000 0.790 87 L CB -0.437 41.620 42.059 -0.004 0.000 0.919 87 L HN 0.297 nan 8.230 nan 0.000 0.443 88 M N -1.242 118.357 119.600 -0.001 0.000 2.486 88 M HA 0.124 4.604 4.480 0.000 0.000 0.264 88 M C 2.000 178.300 176.300 0.000 0.000 1.125 88 M CA 0.444 55.743 55.300 -0.001 0.000 1.144 88 M CB 0.079 32.678 32.600 -0.001 0.000 1.353 88 M HN 0.061 nan 8.290 nan 0.000 0.466 89 R N 0.765 121.266 120.500 0.001 0.000 2.237 89 R HA 0.028 4.368 4.340 0.000 0.000 0.219 89 R C 1.291 177.592 176.300 0.002 0.000 1.080 89 R CA 0.667 56.768 56.100 0.001 0.000 0.995 89 R CB -0.650 29.651 30.300 0.001 0.000 0.875 89 R HN 0.176 nan 8.270 nan 0.000 0.462 90 L N 1.410 122.634 121.223 0.002 0.000 2.693 90 L HA -0.026 4.314 4.340 0.000 0.000 0.242 90 L C 0.500 177.372 176.870 0.004 0.000 1.157 90 L CA 0.796 55.638 54.840 0.003 0.000 0.929 90 L CB -0.562 41.498 42.059 0.002 0.000 1.103 90 L HN 0.267 nan 8.230 nan 0.000 0.430 91 D N -1.504 118.898 120.400 0.004 0.000 2.221 91 D HA -0.285 4.355 4.640 0.000 0.000 0.204 91 D C 1.979 178.283 176.300 0.007 0.000 0.982 91 D CA 1.418 55.421 54.000 0.005 0.000 0.857 91 D CB -0.436 40.366 40.800 0.004 0.000 0.934 91 D HN 0.409 nan 8.370 nan 0.000 0.475 92 L N -1.345 119.882 121.223 0.007 0.000 2.353 92 L HA 0.195 4.535 4.340 0.000 0.000 0.220 92 L C 1.472 178.349 176.870 0.011 0.000 1.133 92 L CA 0.895 55.740 54.840 0.008 0.000 0.798 92 L CB -1.150 40.913 42.059 0.007 0.000 0.922 92 L HN 0.071 nan 8.230 nan 0.000 0.445 93 A N 0.398 123.225 122.820 0.012 0.000 2.981 93 A HA 0.634 4.954 4.320 0.000 0.000 0.280 93 A C 1.649 179.245 177.584 0.021 0.000 1.743 93 A CA 0.317 52.364 52.037 0.016 0.000 1.430 93 A CB -0.769 18.239 19.000 0.015 0.000 1.085 93 A HN 0.503 nan 8.150 nan 0.000 0.597 94 A N 1.112 123.945 122.820 0.022 0.000 2.239 94 A HA 0.276 4.596 4.320 0.000 0.000 0.209 94 A C 1.666 179.275 177.584 0.041 0.000 1.171 94 A CA 1.129 53.183 52.037 0.027 0.000 0.768 94 A CB -0.104 18.909 19.000 0.021 0.000 0.790 94 A HN 0.989 nan 8.150 nan 0.000 0.478 95 G N -1.316 107.512 108.800 0.046 0.000 3.277 95 G HA2 0.436 4.396 3.960 0.000 0.000 0.243 95 G HA3 0.436 4.396 3.960 0.000 0.000 0.243 95 G C -0.112 174.840 174.900 0.088 0.000 1.107 95 G CA 0.200 45.341 45.100 0.069 0.000 0.771 95 G HN 0.203 nan 8.290 nan 0.000 0.544 96 V N 0.023 119.974 119.914 0.062 0.000 2.876 96 V HA 0.458 4.578 4.120 0.000 0.000 0.312 96 V C -1.247 174.861 176.094 0.024 0.000 1.085 96 V CA -0.872 61.455 62.300 0.046 0.000 0.945 96 V CB 2.419 34.258 31.823 0.027 0.000 1.017 96 V HN 0.155 nan 8.190 nan 0.000 0.428 97 D N 1.061 121.460 120.400 -0.002 0.000 2.326 97 D HA 0.641 5.281 4.640 0.000 0.000 0.248 97 D C 0.355 176.635 176.300 -0.033 0.000 1.001 97 D CA 0.099 54.089 54.000 -0.017 0.000 0.961 97 D CB 2.284 43.068 40.800 -0.028 0.000 1.183 97 D HN 0.360 nan 8.370 nan 0.000 0.502 98 V N -0.864 119.033 119.914 -0.029 0.000 3.359 98 V HA 0.302 4.422 4.120 0.000 0.000 0.270 98 V C 0.485 176.561 176.094 -0.030 0.000 1.583 98 V CA 0.288 62.569 62.300 -0.031 0.000 1.019 98 V CB -1.086 30.725 31.823 -0.020 0.000 0.831 98 V HN 0.749 nan 8.190 nan 0.000 0.426 99 Q N 1.924 121.708 119.800 -0.027 0.000 2.374 99 Q HA -0.226 4.114 4.340 0.000 0.000 0.363 99 Q C 0.876 176.864 176.000 -0.021 0.000 1.274 99 Q CA 1.029 56.819 55.803 -0.023 0.000 1.135 99 Q CB -0.721 28.000 28.738 -0.029 0.000 1.271 99 Q HN 1.007 nan 8.270 nan 0.000 0.304 100 I N -2.024 118.536 120.570 -0.016 0.000 3.291 100 I HA 0.085 4.255 4.170 0.000 0.000 0.279 100 I C 0.823 176.933 176.117 -0.012 0.000 1.294 100 I CA 0.010 61.302 61.300 -0.014 0.000 1.428 100 I CB 0.230 38.224 38.000 -0.011 0.000 1.070 100 I HN 0.264 nan 8.210 nan 0.000 0.478 101 S N 2.314 118.008 115.700 -0.011 0.000 2.571 101 S HA 0.352 4.822 4.470 0.000 0.000 0.297 101 S C -0.400 174.195 174.600 -0.010 0.000 1.234 101 S CA -0.012 58.183 58.200 -0.009 0.000 1.120 101 S CB -0.218 62.977 63.200 -0.009 0.000 0.923 101 S HN 0.430 nan 8.310 nan 0.000 0.504 102 L N 0.000 121.218 121.223 -0.008 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 102 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502