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 2qal_1_J 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 0.000 176.302 176.300 0.004 0.000 0.893 5 R CA 0.000 56.102 56.100 0.004 0.000 0.921 5 R CB 0.000 30.302 30.300 0.003 0.000 0.687 6 I N 2.520 123.093 120.570 0.004 0.000 2.389 6 I HA 0.477 4.647 4.170 0.000 0.000 0.288 6 I C -0.077 176.043 176.117 0.006 0.000 0.999 6 I CA -1.105 60.197 61.300 0.005 0.000 1.129 6 I CB 1.851 39.853 38.000 0.004 0.000 1.288 6 I HN 0.024 nan 8.210 nan 0.000 0.444 7 R N 5.627 126.131 120.500 0.007 0.000 2.457 7 R HA 0.658 4.998 4.340 0.000 0.000 0.284 7 R C -1.107 175.198 176.300 0.009 0.000 1.024 7 R CA -0.778 55.327 56.100 0.008 0.000 1.025 7 R CB 1.439 31.744 30.300 0.009 0.000 1.063 7 R HN 0.414 nan 8.270 nan 0.000 0.493 8 I N 2.589 123.165 120.570 0.010 0.000 2.493 8 I HA 0.222 4.392 4.170 0.000 0.000 0.279 8 I C -0.205 175.921 176.117 0.015 0.000 1.045 8 I CA -0.417 60.889 61.300 0.011 0.000 1.106 8 I CB 1.344 39.349 38.000 0.009 0.000 1.216 8 I HN 0.193 nan 8.210 nan 0.000 0.459 9 R N 6.420 126.930 120.500 0.016 0.000 2.325 9 R HA 0.387 4.727 4.340 0.000 0.000 0.323 9 R C -0.705 175.609 176.300 0.023 0.000 1.177 9 R CA -0.268 55.845 56.100 0.021 0.000 1.018 9 R CB 0.240 30.552 30.300 0.020 0.000 1.070 9 R HN 0.563 nan 8.270 nan 0.000 0.495 10 L N 4.048 125.289 121.223 0.030 0.000 2.265 10 L HA 0.331 4.671 4.340 0.000 0.000 0.288 10 L C 0.418 177.320 176.870 0.053 0.000 1.058 10 L CA -0.074 54.786 54.840 0.034 0.000 0.809 10 L CB 0.853 42.932 42.059 0.033 0.000 1.179 10 L HN 0.231 nan 8.230 nan 0.000 0.429 11 K N 3.752 124.183 120.400 0.050 0.000 2.507 11 K HA 0.770 5.090 4.320 0.000 0.000 0.252 11 K C -1.074 175.571 176.600 0.076 0.000 0.943 11 K CA -0.491 55.843 56.287 0.079 0.000 0.808 11 K CB 2.618 35.160 32.500 0.070 0.000 1.142 11 K HN 0.623 nan 8.250 nan 0.000 0.426 12 A N 2.541 125.453 122.820 0.153 0.000 2.515 12 A HA 0.597 4.917 4.320 0.000 0.000 0.296 12 A C -0.195 177.621 177.584 0.387 0.000 1.094 12 A CA -0.740 51.396 52.037 0.166 0.000 0.718 12 A CB 0.643 19.726 19.000 0.138 0.000 1.307 12 A HN 0.787 nan 8.150 nan 0.000 0.408 13 F N 0.170 120.195 119.950 0.126 0.000 2.335 13 F HA 0.017 4.544 4.527 0.000 0.000 0.296 13 F C 0.365 176.337 175.800 0.287 0.000 1.091 13 F CA 0.381 58.460 58.000 0.131 0.000 1.399 13 F CB 0.443 39.488 39.000 0.075 0.000 1.067 13 F HN 0.615 nan 8.300 nan 0.000 0.520 14 D N -0.743 119.945 120.400 0.480 0.000 2.505 14 D HA 0.062 4.702 4.640 0.000 0.000 0.249 14 D C 0.646 177.055 176.300 0.182 0.000 1.082 14 D CA -0.354 53.889 54.000 0.406 0.000 0.839 14 D CB 0.800 41.740 40.800 0.234 0.000 1.317 14 D HN 0.226 nan 8.370 nan 0.000 0.497 15 H N 2.111 120.975 119.070 -0.343 0.000 2.387 15 H HA -0.148 4.408 4.556 0.000 0.000 0.299 15 H C 1.474 176.700 175.328 -0.170 0.000 1.099 15 H CA 1.087 56.841 56.048 -0.490 0.000 1.315 15 H CB -0.094 29.282 29.762 -0.643 0.000 1.380 15 H HN 0.440 nan 8.280 nan 0.000 0.513 16 R N 0.475 120.496 120.500 -0.799 0.000 2.091 16 R HA -0.087 4.253 4.340 0.000 0.000 0.238 16 R C 2.741 178.903 176.300 -0.230 0.000 1.136 16 R CA 1.477 57.243 56.100 -0.556 0.000 0.959 16 R CB -0.197 29.867 30.300 -0.392 0.000 0.856 16 R HN 0.399 nan 8.270 nan 0.000 0.437 17 L N 0.216 121.363 121.223 -0.126 0.000 1.993 17 L HA -0.180 4.160 4.340 0.000 0.000 0.206 17 L C 2.438 179.285 176.870 -0.038 0.000 1.074 17 L CA 1.092 55.901 54.840 -0.052 0.000 0.746 17 L CB -0.385 41.673 42.059 -0.001 0.000 0.896 17 L HN 0.212 nan 8.230 nan 0.000 0.435 18 I N 0.801 121.365 120.570 -0.010 0.000 2.113 18 I HA -0.416 3.754 4.170 0.000 0.000 0.242 18 I C 1.896 178.006 176.117 -0.012 0.000 1.057 18 I CA 2.026 63.334 61.300 0.012 0.000 1.314 18 I CB -0.400 37.634 38.000 0.058 0.000 1.022 18 I HN 0.350 nan 8.210 nan 0.000 0.408 19 D N 0.001 120.376 120.400 -0.042 0.000 2.133 19 D HA -0.245 4.395 4.640 0.000 0.000 0.195 19 D C 2.245 178.526 176.300 -0.032 0.000 0.997 19 D CA 1.512 55.490 54.000 -0.037 0.000 0.840 19 D CB -0.314 40.449 40.800 -0.062 0.000 0.947 19 D HN 0.571 nan 8.370 nan 0.000 0.452 20 Q N 0.051 119.826 119.800 -0.042 0.000 2.050 20 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 20 Q C 2.297 178.285 176.000 -0.020 0.000 0.980 20 Q CA 1.483 57.267 55.803 -0.032 0.000 0.840 20 Q CB -0.202 28.514 28.738 -0.037 0.000 0.898 20 Q HN 0.268 nan 8.270 nan 0.000 0.424 21 A N 0.627 123.438 122.820 -0.016 0.000 1.908 21 A HA -0.209 4.111 4.320 0.000 0.000 0.218 21 A C 2.238 179.820 177.584 -0.004 0.000 1.181 21 A CA 2.014 54.046 52.037 -0.009 0.000 0.627 21 A CB -0.923 18.074 19.000 -0.005 0.000 0.818 21 A HN 0.355 nan 8.150 nan 0.000 0.445 22 T N 0.363 114.916 114.554 -0.002 0.000 2.639 22 T HA 0.018 4.368 4.350 0.000 0.000 0.261 22 T C 2.252 176.952 174.700 -0.001 0.000 1.053 22 T CA 1.641 63.743 62.100 0.002 0.000 1.158 22 T CB -0.667 68.205 68.868 0.007 0.000 0.863 22 T HN 0.617 nan 8.240 nan 0.000 0.413 23 A N 1.041 123.858 122.820 -0.005 0.000 2.139 23 A HA -0.190 4.130 4.320 0.000 0.000 0.221 23 A C 2.134 179.714 177.584 -0.006 0.000 1.159 23 A CA 2.053 54.087 52.037 -0.006 0.000 0.662 23 A CB -0.619 18.375 19.000 -0.010 0.000 0.796 23 A HN 0.682 nan 8.150 nan 0.000 0.463 24 E N -0.271 119.925 120.200 -0.007 0.000 2.030 24 E HA -0.056 4.294 4.350 0.000 0.000 0.189 24 E C 1.825 178.422 176.600 -0.004 0.000 0.974 24 E CA 0.737 57.133 56.400 -0.007 0.000 0.807 24 E CB -0.202 29.493 29.700 -0.008 0.000 0.771 24 E HN 0.601 nan 8.360 nan 0.000 0.451 25 I N 0.905 121.473 120.570 -0.003 0.000 2.194 25 I HA -0.287 3.883 4.170 0.000 0.000 0.246 25 I C 2.343 178.460 176.117 -0.000 0.000 1.093 25 I CA 0.895 62.195 61.300 -0.001 0.000 1.355 25 I CB -0.211 37.789 38.000 0.001 0.000 1.046 25 I HN 0.099 nan 8.210 nan 0.000 0.413 26 V N 0.338 120.252 119.914 0.000 0.000 2.379 26 V HA -0.260 3.860 4.120 0.000 0.000 0.245 26 V C 2.447 178.541 176.094 -0.000 0.000 1.044 26 V CA 1.886 64.187 62.300 0.001 0.000 1.036 26 V CB -0.663 31.161 31.823 0.002 0.000 0.664 26 V HN 0.449 nan 8.190 nan 0.000 0.453 27 E N 0.709 120.908 120.200 -0.002 0.000 2.033 27 E HA -0.297 4.053 4.350 0.000 0.000 0.199 27 E C 2.349 178.947 176.600 -0.002 0.000 1.011 27 E CA 2.518 58.916 56.400 -0.002 0.000 0.815 27 E CB -0.194 29.504 29.700 -0.004 0.000 0.755 27 E HN 0.797 nan 8.360 nan 0.000 0.451 28 T N -1.248 113.305 114.554 -0.002 0.000 2.777 28 T HA -0.018 4.332 4.350 0.000 0.000 0.266 28 T C 2.034 176.733 174.700 -0.001 0.000 1.040 28 T CA 1.252 63.350 62.100 -0.002 0.000 1.141 28 T CB -0.449 68.417 68.868 -0.003 0.000 0.868 28 T HN 0.230 nan 8.240 nan 0.000 0.444 29 A N 1.907 124.727 122.820 -0.001 0.000 2.076 29 A HA -0.044 4.276 4.320 0.000 0.000 0.220 29 A C 2.380 179.965 177.584 0.000 0.000 1.160 29 A CA 1.450 53.487 52.037 0.000 0.000 0.653 29 A CB -0.652 18.348 19.000 0.001 0.000 0.801 29 A HN 0.598 nan 8.150 nan 0.000 0.455 30 K N -0.589 119.812 120.400 0.000 0.000 2.283 30 K HA -0.078 4.242 4.320 0.000 0.000 0.202 30 K C 0.881 177.481 176.600 0.000 0.000 1.048 30 K CA 1.133 57.420 56.287 0.000 0.000 0.948 30 K CB -0.028 32.472 32.500 0.000 0.000 0.742 30 K HN 0.526 nan 8.250 nan 0.000 0.458 31 R N -0.160 120.340 120.500 -0.000 0.000 2.694 31 R HA 0.076 4.416 4.340 0.000 0.000 0.334 31 R C 0.730 177.030 176.300 -0.001 0.000 1.143 31 R CA 0.126 56.226 56.100 -0.001 0.000 1.073 31 R CB 0.523 30.822 30.300 -0.001 0.000 1.366 31 R HN -0.140 nan 8.270 nan 0.000 0.577 32 T N -1.063 113.491 114.554 -0.000 0.000 3.332 32 T HA 0.350 4.700 4.350 0.000 0.000 0.304 32 T C 0.813 175.514 174.700 0.000 0.000 0.971 32 T CA 0.530 62.630 62.100 -0.000 0.000 0.954 32 T CB 0.416 69.284 68.868 -0.000 0.000 1.175 32 T HN 0.518 nan 8.240 nan 0.000 0.519 33 G N 1.946 110.747 108.800 0.000 0.000 3.626 33 G HA2 0.033 3.993 3.960 0.000 0.000 0.241 33 G HA3 0.033 3.993 3.960 0.000 0.000 0.241 33 G C 0.583 175.484 174.900 0.001 0.000 1.824 33 G CA -0.158 44.942 45.100 0.001 0.000 1.511 33 G HN 1.244 nan 8.290 nan 0.000 0.600 34 A N 1.249 124.070 122.820 0.001 0.000 2.624 34 A HA 0.371 4.691 4.320 0.000 0.000 0.231 34 A C 1.515 179.101 177.584 0.002 0.000 1.034 34 A CA 2.046 54.084 52.037 0.002 0.000 0.754 34 A CB 0.016 19.017 19.000 0.002 0.000 0.953 34 A HN 1.607 nan 8.150 nan 0.000 0.509 35 Q N 1.732 121.533 119.800 0.002 0.000 2.376 35 Q HA 0.346 4.686 4.340 0.000 0.000 0.206 35 Q C 0.048 176.050 176.000 0.003 0.000 0.921 35 Q CA 0.505 56.309 55.803 0.002 0.000 0.911 35 Q CB -0.360 28.380 28.738 0.002 0.000 1.032 35 Q HN 1.108 nan 8.270 nan 0.000 0.510 36 V N 1.191 121.107 119.914 0.003 0.000 3.598 36 V HA -0.257 3.863 4.120 0.000 0.000 0.514 36 V C 0.821 176.918 176.094 0.005 0.000 0.682 36 V CA 0.723 63.025 62.300 0.004 0.000 2.068 36 V CB -0.642 31.184 31.823 0.004 0.000 2.488 36 V HN 0.515 nan 8.190 nan 0.000 0.512 37 R N 1.920 122.424 120.500 0.006 0.000 2.062 37 R HA 0.376 4.716 4.340 0.000 0.000 0.229 37 R C 0.837 177.141 176.300 0.007 0.000 1.128 37 R CA 2.335 58.439 56.100 0.006 0.000 0.960 37 R CB -0.294 30.011 30.300 0.007 0.000 0.855 37 R HN 2.527 nan 8.270 nan 0.000 0.432 38 G N -1.253 107.552 108.800 0.008 0.000 2.316 38 G HA2 0.011 3.971 3.960 0.000 0.000 0.468 38 G HA3 0.011 3.971 3.960 0.000 0.000 0.468 38 G C -2.882 172.024 174.900 0.010 0.000 1.523 38 G CA -0.619 44.486 45.100 0.008 0.000 0.972 38 G HN 0.034 nan 8.290 nan 0.000 0.667 39 P HA 0.275 nan 4.420 nan 0.000 0.256 39 P C 0.338 177.648 177.300 0.017 0.000 1.688 39 P CA 0.038 63.146 63.100 0.013 0.000 1.162 39 P CB -0.276 31.430 31.700 0.011 0.000 1.870 40 I N 5.611 126.192 120.570 0.019 0.000 2.474 40 I HA 0.123 4.293 4.170 0.000 0.000 0.287 40 I C -0.672 175.463 176.117 0.029 0.000 1.048 40 I CA -2.257 59.056 61.300 0.021 0.000 1.383 40 I CB 1.090 39.101 38.000 0.020 0.000 1.412 40 I HN 0.101 nan 8.210 nan 0.000 0.531 41 P HA 0.018 nan 4.420 nan 0.000 0.214 41 P C -0.061 177.269 177.300 0.051 0.000 1.167 41 P CA 0.543 63.669 63.100 0.044 0.000 0.882 41 P CB 0.553 32.278 31.700 0.041 0.000 0.777 42 L N -1.850 119.397 121.223 0.040 0.000 0.585 42 L HA -0.087 4.253 4.340 0.000 0.000 0.356 42 L C -2.278 174.618 176.870 0.043 0.000 1.004 42 L CA -0.123 54.740 54.840 0.037 0.000 1.223 42 L CB -2.486 39.596 42.059 0.038 0.000 0.012 42 L HN 0.189 nan 8.230 nan 0.000 0.091 43 P HA 0.112 nan 4.420 nan 0.000 0.267 43 P C -0.638 176.680 177.300 0.031 0.000 1.200 43 P CA -0.022 63.094 63.100 0.027 0.000 0.772 43 P CB 0.413 32.122 31.700 0.015 0.000 0.855 44 T N 4.236 118.805 114.554 0.025 0.000 2.753 44 T HA 0.235 4.585 4.350 0.000 0.000 0.297 44 T C 0.444 175.125 174.700 -0.032 0.000 0.981 44 T CA -0.586 61.515 62.100 0.002 0.000 0.956 44 T CB 0.226 69.092 68.868 -0.002 0.000 0.936 44 T HN 0.200 nan 8.240 nan 0.000 0.463 45 R N 3.806 124.288 120.500 -0.031 0.000 2.316 45 R HA 0.180 4.520 4.340 0.000 0.000 0.314 45 R C 0.355 176.615 176.300 -0.067 0.000 1.069 45 R CA -0.195 55.883 56.100 -0.037 0.000 0.959 45 R CB 0.544 30.834 30.300 -0.015 0.000 0.987 45 R HN 0.659 nan 8.270 nan 0.000 0.446 46 K N 1.509 121.866 120.400 -0.073 0.000 2.464 46 K HA 0.327 4.647 4.320 0.000 0.000 0.252 46 K C -0.744 175.803 176.600 -0.088 0.000 1.000 46 K CA -0.811 55.423 56.287 -0.088 0.000 0.951 46 K CB 1.494 33.942 32.500 -0.086 0.000 1.183 46 K HN 0.139 nan 8.250 nan 0.000 0.445 47 E N 2.791 122.941 120.200 -0.084 0.000 2.290 47 E HA 0.135 4.485 4.350 0.000 0.000 0.277 47 E C -0.517 175.953 176.600 -0.215 0.000 1.035 47 E CA -0.029 56.270 56.400 -0.169 0.000 0.873 47 E CB 0.731 30.359 29.700 -0.120 0.000 1.029 47 E HN 0.360 nan 8.360 nan 0.000 0.419 48 R N 2.312 122.604 120.500 -0.348 0.000 2.596 48 R HA 0.530 4.870 4.340 0.000 0.000 0.267 48 R C -0.616 175.344 176.300 -0.566 0.000 1.026 48 R CA -0.632 55.318 56.100 -0.249 0.000 1.087 48 R CB 0.918 31.127 30.300 -0.152 0.000 1.132 48 R HN 0.420 nan 8.270 nan 0.000 0.531 49 F N -0.246 119.694 119.950 -0.017 0.000 2.745 49 F HA 0.213 4.740 4.527 0.000 0.000 0.343 49 F C -0.253 175.471 175.800 -0.127 0.000 1.196 49 F CA -0.567 57.416 58.000 -0.029 0.000 1.021 49 F CB 2.170 41.201 39.000 0.053 0.000 1.297 49 F HN 0.253 nan 8.300 nan 0.000 0.486 50 T N 3.283 117.837 114.554 -0.001 0.000 2.799 50 T HA 0.671 5.021 4.350 0.000 0.000 0.286 50 T C -0.978 173.686 174.700 -0.060 0.000 0.973 50 T CA -0.556 61.496 62.100 -0.080 0.000 1.035 50 T CB 1.688 70.513 68.868 -0.072 0.000 0.932 50 T HN 0.415 nan 8.240 nan 0.000 0.469 51 V N 4.606 124.447 119.914 -0.123 0.000 3.000 51 V HA 0.426 4.546 4.120 0.000 0.000 0.300 51 V C -1.086 174.963 176.094 -0.075 0.000 1.251 51 V CA -1.031 61.227 62.300 -0.070 0.000 0.972 51 V CB 1.927 33.729 31.823 -0.034 0.000 1.065 51 V HN 0.823 nan 8.190 nan 0.000 0.431 52 L N 5.699 126.901 121.223 -0.035 0.000 2.540 52 L HA 0.171 4.511 4.340 0.000 0.000 0.276 52 L C 1.303 178.166 176.870 -0.011 0.000 1.212 52 L CA 1.006 55.831 54.840 -0.025 0.000 0.893 52 L CB 0.779 42.830 42.059 -0.013 0.000 1.138 52 L HN 0.782 nan 8.230 nan 0.000 0.491 53 I N 1.140 121.705 120.570 -0.009 0.000 2.385 53 I HA -0.031 4.139 4.170 0.000 0.000 0.244 53 I C 1.345 177.477 176.117 0.026 0.000 1.089 53 I CA 0.425 61.734 61.300 0.014 0.000 1.410 53 I CB 0.447 38.455 38.000 0.013 0.000 1.117 53 I HN 0.608 nan 8.210 nan 0.000 0.429 54 S N 2.686 118.399 115.700 0.021 0.000 2.545 54 S HA 0.333 4.803 4.470 0.000 0.000 0.275 54 S C -2.227 172.398 174.600 0.040 0.000 1.299 54 S CA -1.409 56.809 58.200 0.031 0.000 1.048 54 S CB 0.536 63.754 63.200 0.029 0.000 0.938 54 S HN 0.214 nan 8.310 nan 0.000 0.496 55 P HA 0.246 nan 4.420 nan 0.000 0.280 55 P C -0.758 176.629 177.300 0.146 0.000 1.244 55 P CA 0.163 63.309 63.100 0.077 0.000 0.784 55 P CB 0.129 31.869 31.700 0.067 0.000 0.913 56 H N 0.245 119.318 119.070 0.005 0.000 4.036 56 H HA -0.164 4.392 4.556 0.000 0.000 0.272 56 H C 0.305 175.635 175.328 0.002 0.000 0.657 56 H CA 0.966 57.016 56.048 0.003 0.000 0.775 56 H CB -0.674 29.091 29.762 0.004 0.000 1.255 56 H HN 0.438 nan 8.280 nan 0.000 0.307 57 V N 4.100 123.931 119.914 -0.138 0.000 3.886 57 V HA -0.413 3.707 4.120 0.000 0.000 0.527 57 V C 0.611 176.705 176.094 0.000 0.000 1.208 57 V CA 1.550 63.822 62.300 -0.047 0.000 2.156 57 V CB -0.178 31.675 31.823 0.049 0.000 2.378 57 V HN 1.518 nan 8.190 nan 0.000 0.525 58 N N -0.627 118.075 118.700 0.004 0.000 2.753 58 N HA -0.183 4.557 4.740 0.000 0.000 0.252 58 N C 0.720 176.226 175.510 -0.007 0.000 1.071 58 N CA 1.328 54.381 53.050 0.005 0.000 0.690 58 N CB -0.840 37.658 38.487 0.018 0.000 0.906 58 N HN 0.982 nan 8.380 nan 0.000 0.552 59 K N -1.069 119.322 120.400 -0.016 0.000 2.147 59 K HA -0.063 4.257 4.320 0.000 0.000 0.205 59 K C 0.732 177.321 176.600 -0.018 0.000 1.049 59 K CA 1.324 57.598 56.287 -0.021 0.000 0.936 59 K CB 0.089 32.574 32.500 -0.024 0.000 0.722 59 K HN -0.032 nan 8.250 nan 0.000 0.446 60 D N 0.661 121.052 120.400 -0.014 0.000 2.348 60 D HA 0.086 4.726 4.640 0.000 0.000 0.248 60 D C 0.870 177.162 176.300 -0.013 0.000 1.142 60 D CA 0.553 54.545 54.000 -0.013 0.000 0.904 60 D CB 0.333 41.127 40.800 -0.009 0.000 0.901 60 D HN 0.474 nan 8.370 nan 0.000 0.523 61 A N 0.152 122.964 122.820 -0.013 0.000 2.383 61 A HA 0.259 4.579 4.320 0.000 0.000 0.225 61 A C 0.683 178.252 177.584 -0.026 0.000 1.946 61 A CA 0.203 52.233 52.037 -0.013 0.000 0.739 61 A CB 0.338 19.335 19.000 -0.005 0.000 1.405 61 A HN 0.121 nan 8.150 nan 0.000 0.548 62 R N -0.966 119.515 120.500 -0.033 0.000 3.618 62 R HA -0.145 4.195 4.340 0.000 0.000 0.580 62 R C -1.497 174.753 176.300 -0.084 0.000 0.243 62 R CA 1.154 57.219 56.100 -0.058 0.000 1.793 62 R CB -1.294 28.971 30.300 -0.058 0.000 0.969 62 R HN 0.722 nan 8.270 nan 0.000 0.583 63 D N 0.316 120.620 120.400 -0.159 0.000 2.803 63 D HA 0.263 4.903 4.640 0.000 0.000 0.218 63 D C -1.318 174.716 176.300 -0.444 0.000 1.245 63 D CA -0.404 53.447 54.000 -0.249 0.000 0.821 63 D CB 1.246 41.903 40.800 -0.239 0.000 1.626 63 D HN 0.320 nan 8.370 nan 0.000 0.487 64 Q N 2.123 121.707 119.800 -0.360 0.000 2.316 64 Q HA 0.547 4.887 4.340 0.000 0.000 0.264 64 Q C -0.819 175.078 176.000 -0.172 0.000 0.987 64 Q CA -0.735 54.895 55.803 -0.288 0.000 0.852 64 Q CB 2.375 31.052 28.738 -0.101 0.000 1.287 64 Q HN 0.453 nan 8.270 nan 0.000 0.448 65 Y N 0.133 120.490 120.300 0.096 0.000 2.659 65 Y HA 0.556 5.106 4.550 0.000 0.000 0.333 65 Y C 0.124 176.116 175.900 0.153 0.000 1.064 65 Y CA -1.195 56.961 58.100 0.093 0.000 1.141 65 Y CB 2.228 40.725 38.460 0.063 0.000 1.316 65 Y HN 0.621 nan 8.280 nan 0.000 0.509 66 E N 0.143 120.519 120.200 0.294 0.000 2.407 66 E HA 0.577 4.927 4.350 0.000 0.000 0.279 66 E C -2.085 174.565 176.600 0.084 0.000 1.012 66 E CA -0.855 55.665 56.400 0.201 0.000 0.800 66 E CB 2.380 32.128 29.700 0.079 0.000 1.276 66 E HN 0.586 nan 8.360 nan 0.000 0.452 67 I N 1.827 122.415 120.570 0.030 0.000 2.493 67 I HA 0.319 4.489 4.170 0.000 0.000 0.279 67 I C -0.490 175.488 176.117 -0.232 0.000 1.045 67 I CA -0.707 60.485 61.300 -0.179 0.000 1.106 67 I CB 1.470 39.346 38.000 -0.206 0.000 1.216 67 I HN 0.337 nan 8.210 nan 0.000 0.459 68 R N 4.211 124.546 120.500 -0.275 0.000 2.248 68 R HA 0.264 4.604 4.340 0.000 0.000 0.337 68 R C -0.374 175.672 176.300 -0.423 0.000 1.106 68 R CA -0.249 55.651 56.100 -0.333 0.000 0.959 68 R CB 0.303 30.390 30.300 -0.356 0.000 1.075 68 R HN 0.412 nan 8.270 nan 0.000 0.480 69 T N 4.421 118.823 114.554 -0.254 0.000 2.992 69 T HA 0.103 4.453 4.350 0.000 0.000 0.299 69 T C 0.216 174.879 174.700 -0.062 0.000 1.027 69 T CA -0.412 61.659 62.100 -0.048 0.000 1.001 69 T CB -0.156 68.753 68.868 0.069 0.000 1.005 69 T HN 0.337 nan 8.240 nan 0.000 0.599 70 H N 2.918 122.071 119.070 0.137 0.000 2.671 70 H HA 0.576 5.132 4.556 0.000 0.000 0.372 70 H C 0.471 175.858 175.328 0.097 0.000 1.227 70 H CA -0.336 55.776 56.048 0.107 0.000 1.426 70 H CB 0.965 30.802 29.762 0.126 0.000 1.480 70 H HN 0.563 nan 8.280 nan 0.000 0.611 71 L N -0.898 120.450 121.223 0.209 0.000 2.720 71 L HA 0.721 5.061 4.340 0.000 0.000 0.261 71 L C -1.360 175.568 176.870 0.097 0.000 1.046 71 L CA -1.189 53.727 54.840 0.127 0.000 0.886 71 L CB 2.486 44.600 42.059 0.092 0.000 1.493 71 L HN 0.331 nan 8.230 nan 0.000 0.407 72 R N 1.185 121.726 120.500 0.068 0.000 2.774 72 R HA 0.483 4.823 4.340 0.000 0.000 0.272 72 R C -0.202 176.120 176.300 0.037 0.000 1.000 72 R CA -0.743 55.387 56.100 0.049 0.000 0.906 72 R CB 1.969 32.294 30.300 0.041 0.000 1.227 72 R HN 0.789 nan 8.270 nan 0.000 0.468 73 L N 1.054 122.295 121.223 0.030 0.000 2.262 73 L HA 0.065 4.405 4.340 0.000 0.000 0.197 73 L C 1.006 177.887 176.870 0.018 0.000 1.073 73 L CA 1.452 56.306 54.840 0.023 0.000 0.800 73 L CB -0.286 41.786 42.059 0.021 0.000 0.987 73 L HN 0.536 nan 8.230 nan 0.000 0.470 74 V N -0.215 119.709 119.914 0.016 0.000 0.678 74 V HA -0.389 3.731 4.120 0.000 0.000 0.092 74 V C 0.436 176.537 176.094 0.011 0.000 0.982 74 V CA 1.739 64.046 62.300 0.012 0.000 3.140 74 V CB -1.542 30.288 31.823 0.012 0.000 0.304 74 V HN 0.810 nan 8.190 nan 0.000 0.269 75 D N 0.648 121.054 120.400 0.010 0.000 4.733 75 D HA -0.143 4.497 4.640 0.000 0.000 0.239 75 D C -0.699 175.605 176.300 0.007 0.000 1.075 75 D CA 1.088 55.093 54.000 0.008 0.000 1.258 75 D CB -0.549 40.256 40.800 0.009 0.000 0.761 75 D HN 1.416 nan 8.370 nan 0.000 0.378 76 I N 0.905 121.478 120.570 0.006 0.000 2.325 76 I HA 0.488 4.658 4.170 0.000 0.000 0.291 76 I C 0.513 176.633 176.117 0.004 0.000 1.019 76 I CA -0.855 60.448 61.300 0.005 0.000 1.302 76 I CB 1.274 39.276 38.000 0.004 0.000 1.401 76 I HN 0.078 nan 8.210 nan 0.000 0.485 77 V N 4.877 124.794 119.914 0.004 0.000 2.953 77 V HA 0.227 4.347 4.120 0.000 0.000 0.304 77 V C 0.366 176.462 176.094 0.003 0.000 1.073 77 V CA -0.693 61.609 62.300 0.004 0.000 1.064 77 V CB 0.462 32.287 31.823 0.004 0.000 1.047 77 V HN 0.968 nan 8.190 nan 0.000 0.478 78 E N 0.972 121.173 120.200 0.003 0.000 2.273 78 E HA -0.166 4.184 4.350 0.000 0.000 0.177 78 E C -2.297 174.304 176.600 0.002 0.000 1.511 78 E CA 0.192 56.594 56.400 0.002 0.000 0.675 78 E CB -1.570 28.132 29.700 0.002 0.000 1.094 78 E HN 0.639 nan 8.360 nan 0.000 0.348 79 P HA 0.073 nan 4.420 nan 0.000 0.272 79 P C -0.118 177.183 177.300 0.001 0.000 1.254 79 P CA -0.124 62.977 63.100 0.002 0.000 0.795 79 P CB 0.913 32.614 31.700 0.002 0.000 1.022 80 T N -0.691 113.863 114.554 0.001 0.000 2.883 80 T HA 0.098 4.448 4.350 0.000 0.000 0.301 80 T C 0.934 175.634 174.700 0.001 0.000 1.158 80 T CA -0.444 61.656 62.100 0.001 0.000 1.007 80 T CB 1.924 70.792 68.868 0.001 0.000 1.186 80 T HN 0.484 nan 8.240 nan 0.000 0.499 81 E N 1.994 122.194 120.200 0.000 0.000 2.038 81 E HA -0.229 4.121 4.350 0.000 0.000 0.195 81 E C 1.695 178.295 176.600 -0.000 0.000 1.000 81 E CA 1.934 58.334 56.400 0.000 0.000 0.803 81 E CB -0.045 29.655 29.700 0.000 0.000 0.750 81 E HN 0.721 nan 8.360 nan 0.000 0.448 82 K N -0.269 120.131 120.400 -0.000 0.000 2.097 82 K HA -0.007 4.313 4.320 0.000 0.000 0.205 82 K C 2.261 178.860 176.600 -0.001 0.000 1.050 82 K CA 1.610 57.897 56.287 -0.000 0.000 0.938 82 K CB -0.579 31.920 32.500 -0.001 0.000 0.718 82 K HN -0.068 nan 8.250 nan 0.000 0.442 83 T N 1.780 116.334 114.554 -0.000 0.000 2.624 83 T HA -0.176 4.174 4.350 0.000 0.000 0.268 83 T C 2.056 176.756 174.700 -0.000 0.000 1.041 83 T CA 2.031 64.130 62.100 -0.000 0.000 1.159 83 T CB -0.525 68.344 68.868 0.000 0.000 0.863 83 T HN 0.091 nan 8.240 nan 0.000 0.434 84 V N 3.347 123.261 119.914 -0.000 0.000 2.231 84 V HA -0.263 3.857 4.120 0.000 0.000 0.250 84 V C 2.493 178.587 176.094 -0.001 0.000 1.058 84 V CA 2.252 64.552 62.300 -0.000 0.000 1.022 84 V CB -0.894 30.929 31.823 0.000 0.000 0.640 84 V HN 0.660 nan 8.190 nan 0.000 0.445 85 D N 1.295 121.694 120.400 -0.001 0.000 2.219 85 D HA -0.122 4.518 4.640 0.000 0.000 0.205 85 D C 2.039 178.338 176.300 -0.002 0.000 0.970 85 D CA 1.394 55.393 54.000 -0.001 0.000 0.851 85 D CB -0.312 40.487 40.800 -0.001 0.000 0.943 85 D HN 0.497 nan 8.370 nan 0.000 0.488 86 A N 0.698 123.517 122.820 -0.001 0.000 2.186 86 A HA -0.102 4.218 4.320 0.000 0.000 0.219 86 A C 2.064 179.647 177.584 -0.002 0.000 1.159 86 A CA 0.718 52.754 52.037 -0.002 0.000 0.680 86 A CB -0.350 18.649 19.000 -0.001 0.000 0.787 86 A HN 0.127 nan 8.150 nan 0.000 0.467 87 L N -1.997 119.225 121.223 -0.002 0.000 2.249 87 L HA 0.063 4.403 4.340 0.000 0.000 0.207 87 L C 2.217 179.085 176.870 -0.003 0.000 1.090 87 L CA 1.242 56.080 54.840 -0.002 0.000 0.802 87 L CB -1.311 40.747 42.059 -0.002 0.000 0.947 87 L HN 0.285 nan 8.230 nan 0.000 0.453 88 M N -0.739 118.860 119.600 -0.003 0.000 2.229 88 M HA -0.113 4.368 4.480 0.000 0.000 0.264 88 M C 1.968 178.266 176.300 -0.004 0.000 1.063 88 M CA 1.218 56.516 55.300 -0.004 0.000 1.114 88 M CB -0.696 31.902 32.600 -0.003 0.000 1.387 88 M HN -0.069 nan 8.290 nan 0.000 0.420 89 R N -0.152 120.345 120.500 -0.004 0.000 2.339 89 R HA 0.262 4.602 4.340 0.000 0.000 0.199 89 R C -0.588 175.709 176.300 -0.005 0.000 1.018 89 R CA 0.351 56.448 56.100 -0.004 0.000 1.036 89 R CB -0.157 30.141 30.300 -0.004 0.000 0.899 89 R HN 0.285 nan 8.270 nan 0.000 0.473 90 L N 0.757 121.977 121.223 -0.005 0.000 2.727 90 L HA 0.282 4.622 4.340 0.000 0.000 0.255 90 L C -2.211 174.655 176.870 -0.006 0.000 0.983 90 L CA -0.381 54.455 54.840 -0.006 0.000 0.945 90 L CB 1.494 43.550 42.059 -0.005 0.000 1.242 90 L HN 0.089 nan 8.230 nan 0.000 0.449 91 D N 5.493 125.888 120.400 -0.008 0.000 2.491 91 D HA 0.326 4.966 4.640 0.000 0.000 0.232 91 D C -0.825 175.468 176.300 -0.011 0.000 1.334 91 D CA -0.519 53.475 54.000 -0.009 0.000 0.909 91 D CB 0.372 41.167 40.800 -0.008 0.000 1.513 91 D HN 0.297 nan 8.370 nan 0.000 0.514 92 L N -1.684 119.532 121.223 -0.013 0.000 2.794 92 L HA 1.021 5.361 4.340 0.000 0.000 0.247 92 L C 0.121 176.980 176.870 -0.019 0.000 1.765 92 L CA -0.977 53.854 54.840 -0.015 0.000 1.880 92 L CB -0.669 41.381 42.059 -0.014 0.000 2.151 92 L HN 0.821 nan 8.230 nan 0.000 0.571 93 A N -0.518 122.289 122.820 -0.020 0.000 1.563 93 A HA 0.136 4.456 4.320 0.000 0.000 0.268 93 A C 0.955 178.520 177.584 -0.032 0.000 1.078 93 A CA 0.564 52.587 52.037 -0.024 0.000 0.560 93 A CB -1.632 17.355 19.000 -0.021 0.000 1.588 93 A HN 1.724 nan 8.150 nan 0.000 0.222 94 A N 2.652 125.450 122.820 -0.037 0.000 2.016 94 A HA 0.364 4.685 4.320 0.000 0.000 0.217 94 A C 2.378 179.916 177.584 -0.076 0.000 1.162 94 A CA 1.972 53.978 52.037 -0.051 0.000 0.662 94 A CB -0.559 18.414 19.000 -0.045 0.000 0.812 94 A HN 2.389 nan 8.150 nan 0.000 0.450 95 G N -0.146 108.614 108.800 -0.067 0.000 2.484 95 G HA2 0.194 4.154 3.960 0.000 0.000 0.218 95 G HA3 0.194 4.154 3.960 0.000 0.000 0.218 95 G C 0.867 175.705 174.900 -0.104 0.000 1.130 95 G CA 1.071 46.116 45.100 -0.093 0.000 0.784 95 G HN 0.836 nan 8.290 nan 0.000 0.543 96 V N -2.467 117.409 119.914 -0.063 0.000 3.262 96 V HA 0.665 4.785 4.120 0.000 0.000 0.313 96 V C -0.761 175.299 176.094 -0.056 0.000 1.070 96 V CA -1.147 61.127 62.300 -0.043 0.000 1.049 96 V CB 2.051 33.865 31.823 -0.016 0.000 1.157 96 V HN 0.102 nan 8.190 nan 0.000 0.454 97 D N 0.356 120.737 120.400 -0.032 0.000 2.977 97 D HA 0.472 5.112 4.640 0.000 0.000 0.220 97 D C -1.096 175.200 176.300 -0.007 0.000 1.267 97 D CA -0.203 53.779 54.000 -0.029 0.000 0.884 97 D CB 2.432 43.208 40.800 -0.039 0.000 1.667 97 D HN 0.925 nan 8.370 nan 0.000 0.536 98 V N 1.095 121.005 119.914 -0.007 0.000 2.881 98 V HA 0.720 4.840 4.120 0.000 0.000 0.316 98 V C -0.554 175.541 176.094 0.002 0.000 1.070 98 V CA -0.550 61.751 62.300 0.000 0.000 0.976 98 V CB 1.809 33.631 31.823 -0.001 0.000 1.038 98 V HN 0.682 nan 8.190 nan 0.000 0.446 99 Q N 2.808 122.612 119.800 0.006 0.000 3.853 99 Q HA 0.375 4.715 4.340 0.000 0.000 0.220 99 Q C -0.829 175.176 176.000 0.007 0.000 0.826 99 Q CA -0.448 55.359 55.803 0.007 0.000 0.821 99 Q CB 0.834 29.578 28.738 0.010 0.000 1.546 99 Q HN 0.958 nan 8.270 nan 0.000 0.410 100 I N -0.137 120.436 120.570 0.005 0.000 2.662 100 I HA 0.254 4.424 4.170 0.000 0.000 0.285 100 I C -0.062 176.058 176.117 0.005 0.000 1.161 100 I CA 0.289 61.592 61.300 0.005 0.000 1.415 100 I CB 0.487 38.489 38.000 0.003 0.000 1.385 100 I HN 0.176 nan 8.210 nan 0.000 0.552 101 S N 5.797 121.501 115.700 0.006 0.000 2.811 101 S HA 0.712 5.182 4.470 0.000 0.000 0.311 101 S C -0.092 174.511 174.600 0.005 0.000 1.152 101 S CA -0.980 57.224 58.200 0.006 0.000 0.864 101 S CB 1.629 64.834 63.200 0.007 0.000 1.226 101 S HN 0.507 nan 8.310 nan 0.000 0.541 102 L N 0.000 121.226 121.223 0.005 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.843 54.840 0.005 0.000 0.813 102 L CB 0.000 42.061 42.059 0.004 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502