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 1vs5_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 0.003 0.000 0.893 5 R CA 0.000 56.102 56.100 0.003 0.000 0.921 5 R CB 0.000 30.302 30.300 0.003 0.000 0.687 6 I N 3.472 124.044 120.570 0.003 0.000 2.775 6 I HA 0.035 4.205 4.170 0.000 0.000 0.290 6 I C 0.450 176.570 176.117 0.004 0.000 1.203 6 I CA 0.640 61.942 61.300 0.003 0.000 1.433 6 I CB 0.388 38.389 38.000 0.003 0.000 1.354 6 I HN 0.320 nan 8.210 nan 0.000 0.579 7 R N 6.678 127.181 120.500 0.004 0.000 2.589 7 R HA 0.661 5.001 4.340 0.000 0.000 0.293 7 R C -1.020 175.283 176.300 0.006 0.000 0.963 7 R CA -0.888 55.216 56.100 0.006 0.000 0.905 7 R CB 1.987 32.291 30.300 0.006 0.000 1.144 7 R HN 0.398 nan 8.270 nan 0.000 0.459 8 I N 2.443 123.018 120.570 0.007 0.000 2.509 8 I HA 0.451 4.621 4.170 0.000 0.000 0.293 8 I C -0.042 176.081 176.117 0.011 0.000 1.020 8 I CA -0.801 60.504 61.300 0.008 0.000 1.088 8 I CB 1.878 39.883 38.000 0.007 0.000 1.267 8 I HN 0.516 nan 8.210 nan 0.000 0.430 9 R N 4.886 125.393 120.500 0.011 0.000 2.637 9 R HA 0.803 5.143 4.340 0.000 0.000 0.291 9 R C -1.485 174.825 176.300 0.015 0.000 0.963 9 R CA -0.925 55.183 56.100 0.015 0.000 0.901 9 R CB 2.375 32.684 30.300 0.014 0.000 1.160 9 R HN 0.306 nan 8.270 nan 0.000 0.457 10 L N 3.828 125.065 121.223 0.024 0.000 2.404 10 L HA 0.381 4.721 4.340 0.000 0.000 0.272 10 L C -0.921 175.974 176.870 0.042 0.000 0.980 10 L CA -0.555 54.300 54.840 0.026 0.000 0.836 10 L CB 1.659 43.736 42.059 0.030 0.000 1.238 10 L HN 0.444 nan 8.230 nan 0.000 0.408 11 K N 2.948 123.369 120.400 0.034 0.000 2.572 11 K HA 0.890 5.210 4.320 0.000 0.000 0.244 11 K C -0.860 175.766 176.600 0.043 0.000 0.965 11 K CA -0.424 55.900 56.287 0.061 0.000 0.943 11 K CB 2.266 34.800 32.500 0.057 0.000 1.154 11 K HN 0.453 nan 8.250 nan 0.000 0.447 12 A N 2.378 125.256 122.820 0.097 0.000 2.288 12 A HA 0.690 5.010 4.320 0.000 0.000 0.328 12 A C -0.139 177.617 177.584 0.286 0.000 1.123 12 A CA -0.885 51.193 52.037 0.067 0.000 0.861 12 A CB 0.478 19.506 19.000 0.047 0.000 1.272 12 A HN 0.695 nan 8.150 nan 0.000 0.490 13 F N -0.089 119.914 119.950 0.089 0.000 2.773 13 F HA 0.132 4.659 4.527 0.000 0.000 0.304 13 F C -0.079 175.769 175.800 0.078 0.000 1.129 13 F CA 0.439 58.523 58.000 0.140 0.000 1.378 13 F CB 0.138 39.187 39.000 0.083 0.000 1.095 13 F HN 0.786 nan 8.300 nan 0.000 0.565 14 D N -4.680 115.720 120.400 -0.001 0.000 2.926 14 D HA -0.037 4.603 4.640 0.000 0.000 0.282 14 D C -0.036 176.094 176.300 -0.284 0.000 1.201 14 D CA -0.710 52.981 54.000 -0.515 0.000 0.735 14 D CB 0.247 40.945 40.800 -0.171 0.000 1.257 14 D HN -0.087 nan 8.370 nan 0.000 0.428 15 H N -0.521 118.316 119.070 -0.388 0.000 2.470 15 H HA 0.078 4.634 4.556 0.000 0.000 0.289 15 H C 1.359 176.633 175.328 -0.091 0.000 1.033 15 H CA 0.451 56.400 56.048 -0.165 0.000 1.331 15 H CB 0.383 30.082 29.762 -0.105 0.000 1.414 15 H HN 0.202 nan 8.280 nan 0.000 0.545 16 R N -0.081 120.376 120.500 -0.071 0.000 2.226 16 R HA -0.137 4.203 4.340 0.000 0.000 0.246 16 R C 1.270 177.510 176.300 -0.101 0.000 1.161 16 R CA 0.874 56.913 56.100 -0.101 0.000 0.997 16 R CB 0.194 30.463 30.300 -0.050 0.000 0.870 16 R HN 0.340 nan 8.270 nan 0.000 0.465 17 L N -1.094 120.088 121.223 -0.070 0.000 2.600 17 L HA 0.075 4.415 4.340 0.000 0.000 0.213 17 L C 2.077 178.926 176.870 -0.035 0.000 1.045 17 L CA 0.261 55.071 54.840 -0.050 0.000 0.863 17 L CB -0.864 41.178 42.059 -0.029 0.000 1.189 17 L HN 0.042 nan 8.230 nan 0.000 0.484 18 I N 1.272 121.847 120.570 0.008 0.000 2.567 18 I HA -0.264 3.906 4.170 0.000 0.000 0.257 18 I C 2.092 178.258 176.117 0.082 0.000 1.184 18 I CA 1.305 62.647 61.300 0.070 0.000 1.451 18 I CB -0.412 37.671 38.000 0.139 0.000 1.089 18 I HN 0.309 nan 8.210 nan 0.000 0.441 19 D N 0.445 120.820 120.400 -0.041 0.000 2.083 19 D HA -0.218 4.422 4.640 0.000 0.000 0.199 19 D C 2.075 178.324 176.300 -0.086 0.000 0.980 19 D CA 1.791 55.674 54.000 -0.195 0.000 0.851 19 D CB -0.209 40.140 40.800 -0.752 0.000 0.997 19 D HN 0.382 nan 8.370 nan 0.000 0.449 20 Q N 0.215 119.948 119.800 -0.113 0.000 2.062 20 Q HA -0.194 4.146 4.340 0.000 0.000 0.209 20 Q C 2.355 178.336 176.000 -0.031 0.000 0.996 20 Q CA 1.975 57.739 55.803 -0.064 0.000 0.859 20 Q CB -0.473 28.226 28.738 -0.064 0.000 0.920 20 Q HN 0.387 nan 8.270 nan 0.000 0.415 21 A N 0.491 123.296 122.820 -0.025 0.000 2.032 21 A HA -0.226 4.095 4.320 0.000 0.000 0.221 21 A C 2.153 179.739 177.584 0.003 0.000 1.165 21 A CA 2.053 54.084 52.037 -0.010 0.000 0.645 21 A CB -0.754 18.242 19.000 -0.008 0.000 0.807 21 A HN 0.384 nan 8.150 nan 0.000 0.453 22 T N -0.461 114.102 114.554 0.014 0.000 2.755 22 T HA 0.195 4.545 4.350 0.000 0.000 0.251 22 T C 2.334 177.046 174.700 0.020 0.000 1.044 22 T CA 1.172 63.288 62.100 0.028 0.000 1.154 22 T CB -0.540 68.362 68.868 0.057 0.000 0.866 22 T HN 0.577 nan 8.240 nan 0.000 0.416 23 A N 1.448 124.278 122.820 0.018 0.000 1.997 23 A HA -0.226 4.094 4.320 0.000 0.000 0.221 23 A C 2.115 179.701 177.584 0.004 0.000 1.172 23 A CA 2.229 54.273 52.037 0.012 0.000 0.645 23 A CB -0.734 18.268 19.000 0.004 0.000 0.813 23 A HN 0.666 nan 8.150 nan 0.000 0.454 24 E N -0.167 120.032 120.200 -0.001 0.000 2.038 24 E HA -0.202 4.148 4.350 0.000 0.000 0.195 24 E C 1.876 178.476 176.600 0.000 0.000 1.000 24 E CA 1.513 57.910 56.400 -0.003 0.000 0.803 24 E CB -0.237 29.459 29.700 -0.007 0.000 0.750 24 E HN 0.695 nan 8.360 nan 0.000 0.448 25 I N 0.432 121.004 120.570 0.003 0.000 2.099 25 I HA -0.287 3.883 4.170 0.000 0.000 0.239 25 I C 2.433 178.554 176.117 0.006 0.000 1.066 25 I CA 0.996 62.298 61.300 0.004 0.000 1.324 25 I CB -0.339 37.665 38.000 0.007 0.000 1.037 25 I HN 0.087 nan 8.210 nan 0.000 0.401 26 V N 0.766 120.685 119.914 0.008 0.000 2.453 26 V HA -0.328 3.792 4.120 0.000 0.000 0.252 26 V C 2.412 178.509 176.094 0.006 0.000 1.068 26 V CA 2.313 64.619 62.300 0.009 0.000 1.070 26 V CB -0.805 31.025 31.823 0.013 0.000 0.664 26 V HN 0.536 nan 8.190 nan 0.000 0.461 27 E N 0.303 120.506 120.200 0.004 0.000 2.060 27 E HA -0.158 4.192 4.350 0.000 0.000 0.189 27 E C 2.304 178.904 176.600 0.001 0.000 0.974 27 E CA 1.559 57.960 56.400 0.002 0.000 0.808 27 E CB -0.015 29.685 29.700 0.000 0.000 0.768 27 E HN 0.777 nan 8.360 nan 0.000 0.453 28 T N -1.309 113.245 114.554 0.000 0.000 2.815 28 T HA 0.170 4.520 4.350 0.000 0.000 0.244 28 T C 2.107 176.807 174.700 0.001 0.000 1.040 28 T CA 0.780 62.880 62.100 -0.000 0.000 1.176 28 T CB -0.616 68.251 68.868 -0.002 0.000 0.880 28 T HN 0.151 nan 8.240 nan 0.000 0.414 29 A N 1.188 124.009 122.820 0.001 0.000 2.186 29 A HA 0.045 4.365 4.320 0.000 0.000 0.219 29 A C 1.471 179.056 177.584 0.002 0.000 1.159 29 A CA 1.028 53.066 52.037 0.002 0.000 0.680 29 A CB -0.466 18.536 19.000 0.002 0.000 0.787 29 A HN 0.451 nan 8.150 nan 0.000 0.467 30 K N 0.103 120.505 120.400 0.003 0.000 2.592 30 K HA 0.342 4.662 4.320 0.000 0.000 0.212 30 K C 0.150 176.752 176.600 0.003 0.000 1.013 30 K CA -0.342 55.947 56.287 0.003 0.000 1.034 30 K CB 0.297 32.800 32.500 0.005 0.000 1.292 30 K HN 0.441 nan 8.250 nan 0.000 0.521 31 R N -0.189 120.313 120.500 0.002 0.000 2.015 31 R HA 0.103 4.443 4.340 0.000 0.000 0.212 31 R C 1.255 177.556 176.300 0.002 0.000 1.304 31 R CA 1.432 57.533 56.100 0.002 0.000 1.040 31 R CB 0.117 30.418 30.300 0.001 0.000 0.915 31 R HN 0.581 nan 8.270 nan 0.000 0.465 32 T N -4.307 110.248 114.554 0.002 0.000 3.211 32 T HA 0.135 4.485 4.350 0.000 0.000 0.261 32 T C 1.797 176.498 174.700 0.002 0.000 0.880 32 T CA 0.263 62.364 62.100 0.002 0.000 0.903 32 T CB 0.088 68.956 68.868 0.001 0.000 1.264 32 T HN 0.249 nan 8.240 nan 0.000 0.532 33 G N 2.413 111.214 108.800 0.001 0.000 2.424 33 G HA2 0.384 4.344 3.960 0.000 0.000 0.214 33 G HA3 0.384 4.344 3.960 0.000 0.000 0.214 33 G C 0.869 175.770 174.900 0.002 0.000 1.202 33 G CA 0.373 45.474 45.100 0.001 0.000 0.793 33 G HN 0.923 nan 8.290 nan 0.000 0.534 34 A N -0.299 122.522 122.820 0.002 0.000 2.498 34 A HA 0.389 4.709 4.320 0.000 0.000 0.239 34 A C 1.155 178.741 177.584 0.003 0.000 1.068 34 A CA 0.459 52.498 52.037 0.002 0.000 0.766 34 A CB 0.629 19.631 19.000 0.003 0.000 1.003 34 A HN 0.475 nan 8.150 nan 0.000 0.497 35 Q N 1.101 120.903 119.800 0.003 0.000 2.107 35 Q HA 0.231 4.571 4.340 0.000 0.000 0.195 35 Q C -0.353 175.650 176.000 0.004 0.000 0.964 35 Q CA 0.939 56.745 55.803 0.003 0.000 0.833 35 Q CB 0.079 28.819 28.738 0.003 0.000 0.910 35 Q HN 0.897 nan 8.270 nan 0.000 0.465 36 V N 1.803 121.720 119.914 0.005 0.000 3.625 36 V HA -0.277 3.843 4.120 0.000 0.000 0.501 36 V C 0.621 176.718 176.094 0.006 0.000 0.682 36 V CA 1.088 63.391 62.300 0.006 0.000 2.035 36 V CB -0.622 31.205 31.823 0.006 0.000 2.457 36 V HN 0.509 nan 8.190 nan 0.000 0.508 37 R N 2.213 122.716 120.500 0.006 0.000 2.236 37 R HA 0.369 4.709 4.340 0.000 0.000 0.208 37 R C 0.862 177.166 176.300 0.007 0.000 1.036 37 R CA 1.109 57.212 56.100 0.006 0.000 1.001 37 R CB 0.343 30.646 30.300 0.005 0.000 0.896 37 R HN 1.815 nan 8.270 nan 0.000 0.464 38 G N 0.521 109.326 108.800 0.008 0.000 2.379 38 G HA2 -0.068 3.892 3.960 0.000 0.000 0.609 38 G HA3 -0.068 3.892 3.960 0.000 0.000 0.609 38 G C -3.143 171.764 174.900 0.012 0.000 1.484 38 G CA -1.052 44.053 45.100 0.010 0.000 0.921 38 G HN -0.053 nan 8.290 nan 0.000 0.658 39 P HA 0.532 nan 4.420 nan 0.000 0.287 39 P C -0.003 177.307 177.300 0.016 0.000 1.294 39 P CA -0.233 62.879 63.100 0.019 0.000 0.776 39 P CB 0.754 32.469 31.700 0.025 0.000 0.889 40 I N 4.438 125.017 120.570 0.015 0.000 2.648 40 I HA 0.427 4.597 4.170 0.000 0.000 0.304 40 I C -1.465 174.658 176.117 0.011 0.000 1.009 40 I CA -3.033 58.274 61.300 0.011 0.000 1.114 40 I CB 2.282 40.287 38.000 0.008 0.000 1.293 40 I HN 0.097 nan 8.210 nan 0.000 0.449 41 P HA 0.104 nan 4.420 nan 0.000 0.216 41 P C 0.302 177.604 177.300 0.004 0.000 1.154 41 P CA 0.426 63.526 63.100 -0.000 0.000 0.857 41 P CB 0.975 32.666 31.700 -0.015 0.000 0.787 42 L N -1.230 119.993 121.223 -0.001 0.000 0.586 42 L HA -0.085 4.255 4.340 0.000 0.000 0.356 42 L C -2.285 174.579 176.870 -0.011 0.000 1.004 42 L CA -0.801 54.038 54.840 -0.002 0.000 1.223 42 L CB -1.568 40.495 42.059 0.006 0.000 0.012 42 L HN 0.133 nan 8.230 nan 0.000 0.092 43 P HA 0.076 nan 4.420 nan 0.000 0.268 43 P C -0.560 176.718 177.300 -0.037 0.000 1.204 43 P CA -0.008 63.076 63.100 -0.027 0.000 0.768 43 P CB 0.606 32.294 31.700 -0.022 0.000 0.842 44 T N 4.582 119.097 114.554 -0.066 0.000 2.794 44 T HA 0.195 4.545 4.350 0.000 0.000 0.296 44 T C 0.658 175.305 174.700 -0.088 0.000 0.949 44 T CA -0.522 61.516 62.100 -0.104 0.000 1.101 44 T CB 0.180 68.926 68.868 -0.203 0.000 0.905 44 T HN 0.184 nan 8.240 nan 0.000 0.516 45 R N 3.644 124.105 120.500 -0.065 0.000 2.325 45 R HA 0.158 4.498 4.340 0.000 0.000 0.323 45 R C -0.090 176.166 176.300 -0.073 0.000 1.177 45 R CA -0.163 55.910 56.100 -0.045 0.000 1.018 45 R CB -0.054 30.243 30.300 -0.005 0.000 1.070 45 R HN 0.567 nan 8.270 nan 0.000 0.495 46 K N 2.363 122.709 120.400 -0.091 0.000 2.267 46 K HA 0.177 4.497 4.320 0.000 0.000 0.282 46 K C -0.315 176.213 176.600 -0.121 0.000 1.078 46 K CA -0.244 55.971 56.287 -0.121 0.000 0.903 46 K CB 0.906 33.334 32.500 -0.120 0.000 1.111 46 K HN 0.175 nan 8.250 nan 0.000 0.475 47 E N 3.466 123.571 120.200 -0.158 0.000 2.186 47 E HA 0.142 4.492 4.350 0.000 0.000 0.255 47 E C -0.657 175.661 176.600 -0.470 0.000 0.881 47 E CA -0.624 55.667 56.400 -0.182 0.000 0.752 47 E CB 0.817 30.486 29.700 -0.052 0.000 1.176 47 E HN 0.419 nan 8.360 nan 0.000 0.421 48 R N 1.704 121.905 120.500 -0.500 0.000 2.875 48 R HA 0.794 5.134 4.340 0.000 0.000 0.251 48 R C -0.749 175.108 176.300 -0.739 0.000 1.123 48 R CA -0.858 54.754 56.100 -0.814 0.000 1.064 48 R CB 1.072 31.139 30.300 -0.390 0.000 1.205 48 R HN 0.296 nan 8.270 nan 0.000 0.503 49 F N -2.152 117.809 119.950 0.018 0.000 2.652 49 F HA 0.279 4.806 4.527 0.000 0.000 0.320 49 F C -0.776 175.002 175.800 -0.036 0.000 1.115 49 F CA -1.301 56.704 58.000 0.008 0.000 1.053 49 F CB 0.785 39.808 39.000 0.038 0.000 1.297 49 F HN 0.652 nan 8.300 nan 0.000 0.471 50 T N -0.126 114.509 114.554 0.135 0.000 2.889 50 T HA 0.811 5.161 4.350 0.000 0.000 0.291 50 T C -0.695 174.008 174.700 0.006 0.000 0.995 50 T CA -0.709 61.391 62.100 0.000 0.000 1.092 50 T CB 1.757 70.609 68.868 -0.026 0.000 0.954 50 T HN 0.686 nan 8.240 nan 0.000 0.506 51 V N 3.163 123.028 119.914 -0.082 0.000 2.686 51 V HA 0.311 4.431 4.120 0.000 0.000 0.306 51 V C -0.344 175.721 176.094 -0.048 0.000 1.065 51 V CA -1.132 61.147 62.300 -0.035 0.000 0.894 51 V CB 1.828 33.668 31.823 0.028 0.000 1.004 51 V HN 0.842 nan 8.190 nan 0.000 0.424 52 L N 4.759 125.972 121.223 -0.017 0.000 2.584 52 L HA 0.143 4.483 4.340 0.000 0.000 0.272 52 L C 1.208 178.076 176.870 -0.004 0.000 1.195 52 L CA 1.033 55.864 54.840 -0.016 0.000 0.920 52 L CB 0.055 42.111 42.059 -0.006 0.000 1.173 52 L HN 0.549 nan 8.230 nan 0.000 0.489 53 I N 0.675 121.237 120.570 -0.013 0.000 2.141 53 I HA -0.127 4.043 4.170 0.000 0.000 0.236 53 I C 1.367 177.493 176.117 0.015 0.000 1.071 53 I CA 0.582 61.885 61.300 0.005 0.000 1.345 53 I CB -0.226 37.772 38.000 -0.005 0.000 1.066 53 I HN 0.640 nan 8.210 nan 0.000 0.406 54 S N 2.541 118.243 115.700 0.003 0.000 2.560 54 S HA 0.102 4.572 4.470 0.000 0.000 0.284 54 S C -2.065 172.547 174.600 0.020 0.000 1.327 54 S CA -1.196 57.008 58.200 0.007 0.000 1.055 54 S CB 0.278 63.469 63.200 -0.014 0.000 0.868 54 S HN 0.061 nan 8.310 nan 0.000 0.506 55 P HA 0.198 nan 4.420 nan 0.000 0.277 55 P C -0.577 176.814 177.300 0.152 0.000 1.354 55 P CA 0.301 63.448 63.100 0.077 0.000 0.891 55 P CB -0.458 31.284 31.700 0.070 0.000 1.058 56 H N 1.822 120.895 119.070 0.003 0.000 4.331 56 H HA -0.135 4.421 4.556 0.000 0.000 0.283 56 H C -0.488 174.841 175.328 0.001 0.000 0.655 56 H CA 0.540 56.589 56.048 0.002 0.000 0.789 56 H CB -1.433 28.330 29.762 0.002 0.000 1.167 56 H HN 0.454 nan 8.280 nan 0.000 0.316 57 V N 3.672 123.257 119.914 -0.549 0.000 3.681 57 V HA -0.254 3.866 4.120 0.000 0.000 0.525 57 V C 0.249 176.219 176.094 -0.206 0.000 0.682 57 V CA 0.862 62.883 62.300 -0.464 0.000 2.083 57 V CB -0.351 31.087 31.823 -0.641 0.000 2.492 57 V HN 1.914 nan 8.190 nan 0.000 0.515 58 N N 0.179 118.791 118.700 -0.147 0.000 2.663 58 N HA -0.186 4.554 4.740 0.000 0.000 0.263 58 N C 0.731 176.203 175.510 -0.064 0.000 1.109 58 N CA 1.401 54.400 53.050 -0.085 0.000 0.701 58 N CB -0.779 37.667 38.487 -0.069 0.000 0.879 58 N HN 0.992 nan 8.380 nan 0.000 0.550 59 K N -1.432 118.933 120.400 -0.058 0.000 2.442 59 K HA -0.095 4.225 4.320 0.000 0.000 0.199 59 K C 0.441 177.020 176.600 -0.035 0.000 1.044 59 K CA 1.233 57.494 56.287 -0.042 0.000 0.941 59 K CB 0.166 32.645 32.500 -0.035 0.000 0.759 59 K HN 0.079 nan 8.250 nan 0.000 0.472 60 D N 0.701 121.080 120.400 -0.035 0.000 2.328 60 D HA 0.152 4.792 4.640 0.000 0.000 0.226 60 D C 1.097 177.379 176.300 -0.031 0.000 1.066 60 D CA 0.309 54.291 54.000 -0.030 0.000 0.861 60 D CB 0.400 41.183 40.800 -0.027 0.000 0.912 60 D HN 0.403 nan 8.370 nan 0.000 0.521 61 A N 0.598 123.398 122.820 -0.033 0.000 2.260 61 A HA 0.216 4.536 4.320 0.000 0.000 0.208 61 A C 0.471 178.030 177.584 -0.041 0.000 1.588 61 A CA 0.323 52.341 52.037 -0.032 0.000 0.600 61 A CB -0.019 18.964 19.000 -0.029 0.000 1.142 61 A HN 0.198 nan 8.150 nan 0.000 0.494 62 R N -1.153 119.319 120.500 -0.046 0.000 1.113 62 R HA -0.110 4.230 4.340 0.000 0.000 0.421 62 R C -1.773 174.463 176.300 -0.105 0.000 1.359 62 R CA 0.772 56.831 56.100 -0.068 0.000 1.299 62 R CB -0.789 29.476 30.300 -0.058 0.000 3.643 62 R HN 0.733 nan 8.270 nan 0.000 0.496 63 D N 1.974 122.265 120.400 -0.183 0.000 2.896 63 D HA 0.233 4.873 4.640 0.000 0.000 0.241 63 D C -1.031 174.976 176.300 -0.489 0.000 1.188 63 D CA -0.538 53.270 54.000 -0.319 0.000 0.879 63 D CB 1.443 42.015 40.800 -0.380 0.000 1.553 63 D HN 0.304 nan 8.370 nan 0.000 0.515 64 Q N 2.549 122.112 119.800 -0.396 0.000 2.314 64 Q HA 0.450 4.790 4.340 0.000 0.000 0.259 64 Q C -0.725 175.118 176.000 -0.262 0.000 0.951 64 Q CA -0.549 55.079 55.803 -0.293 0.000 0.909 64 Q CB 1.882 30.536 28.738 -0.140 0.000 1.236 64 Q HN 0.437 nan 8.270 nan 0.000 0.444 65 Y N 0.518 120.854 120.300 0.060 0.000 2.650 65 Y HA 0.534 5.084 4.550 0.000 0.000 0.331 65 Y C 0.130 175.875 175.900 -0.259 0.000 1.082 65 Y CA -1.146 56.978 58.100 0.040 0.000 1.171 65 Y CB 2.121 40.765 38.460 0.306 0.000 1.326 65 Y HN 0.602 nan 8.280 nan 0.000 0.513 66 E N 0.186 120.331 120.200 -0.092 0.000 2.388 66 E HA 0.468 4.818 4.350 0.000 0.000 0.282 66 E C -2.157 174.300 176.600 -0.239 0.000 1.026 66 E CA -0.729 55.447 56.400 -0.373 0.000 0.820 66 E CB 1.729 31.280 29.700 -0.247 0.000 1.226 66 E HN 0.568 nan 8.360 nan 0.000 0.432 67 I N 2.270 122.660 120.570 -0.300 0.000 2.437 67 I HA 0.342 4.512 4.170 0.000 0.000 0.279 67 I C -0.550 175.407 176.117 -0.267 0.000 1.028 67 I CA -0.922 60.205 61.300 -0.288 0.000 1.142 67 I CB 1.304 39.118 38.000 -0.311 0.000 1.266 67 I HN 0.379 nan 8.210 nan 0.000 0.461 68 R N 3.300 123.683 120.500 -0.195 0.000 2.370 68 R HA 0.216 4.556 4.340 0.000 0.000 0.309 68 R C -0.190 176.080 176.300 -0.050 0.000 1.059 68 R CA 0.272 56.272 56.100 -0.166 0.000 0.981 68 R CB 0.329 30.551 30.300 -0.130 0.000 0.972 68 R HN 0.392 nan 8.270 nan 0.000 0.437 69 T N 4.782 119.310 114.554 -0.043 0.000 3.281 69 T HA 0.180 4.530 4.350 0.000 0.000 0.359 69 T C -0.339 174.423 174.700 0.102 0.000 1.459 69 T CA -0.570 61.642 62.100 0.186 0.000 1.114 69 T CB -0.306 68.670 68.868 0.181 0.000 1.162 69 T HN 0.422 nan 8.240 nan 0.000 0.665 70 H N 3.501 122.652 119.070 0.135 0.000 2.848 70 H HA 0.302 4.858 4.556 0.000 0.000 0.341 70 H C -0.028 175.345 175.328 0.076 0.000 1.060 70 H CA -0.449 55.649 56.048 0.083 0.000 1.444 70 H CB 0.763 30.575 29.762 0.084 0.000 1.446 70 H HN 0.288 nan 8.280 nan 0.000 0.583 71 L N 1.013 122.320 121.223 0.140 0.000 2.327 71 L HA 0.709 5.049 4.340 0.000 0.000 0.258 71 L C -0.389 176.523 176.870 0.071 0.000 1.024 71 L CA -1.264 53.631 54.840 0.093 0.000 0.825 71 L CB 1.363 43.458 42.059 0.059 0.000 1.386 71 L HN 0.455 nan 8.230 nan 0.000 0.417 72 R N 0.637 121.171 120.500 0.056 0.000 2.707 72 R HA 0.528 4.868 4.340 0.000 0.000 0.272 72 R C -0.434 175.886 176.300 0.032 0.000 1.011 72 R CA -0.690 55.436 56.100 0.044 0.000 0.893 72 R CB 2.298 32.632 30.300 0.056 0.000 1.233 72 R HN 0.703 nan 8.270 nan 0.000 0.464 73 L N 1.123 122.361 121.223 0.025 0.000 2.738 73 L HA 0.221 4.561 4.340 0.000 0.000 0.178 73 L C 1.177 178.058 176.870 0.018 0.000 1.281 73 L CA 1.335 56.187 54.840 0.019 0.000 0.864 73 L CB -0.581 41.487 42.059 0.015 0.000 1.224 73 L HN 0.522 nan 8.230 nan 0.000 0.520 74 V N -0.099 119.825 119.914 0.016 0.000 0.661 74 V HA -0.361 3.759 4.120 0.000 0.000 0.092 74 V C 0.154 176.255 176.094 0.011 0.000 1.201 74 V CA 1.894 64.203 62.300 0.015 0.000 3.194 74 V CB -1.653 30.181 31.823 0.017 0.000 0.411 74 V HN 1.031 nan 8.190 nan 0.000 0.399 75 D N 0.761 121.168 120.400 0.011 0.000 10.830 75 D HA -0.190 4.450 4.640 0.000 0.000 0.342 75 D C -0.545 175.759 176.300 0.007 0.000 3.116 75 D CA 0.911 54.916 54.000 0.008 0.000 2.688 75 D CB -0.348 40.457 40.800 0.008 0.000 1.183 75 D HN 1.666 nan 8.370 nan 0.000 0.934 76 I N -0.222 120.352 120.570 0.006 0.000 2.365 76 I HA 0.418 4.588 4.170 0.000 0.000 0.291 76 I C 1.434 177.554 176.117 0.004 0.000 1.004 76 I CA -1.031 60.272 61.300 0.005 0.000 1.311 76 I CB 1.562 39.564 38.000 0.004 0.000 1.401 76 I HN 0.321 nan 8.210 nan 0.000 0.491 77 V N 1.221 121.138 119.914 0.004 0.000 3.110 77 V HA 0.419 4.539 4.120 0.000 0.000 0.368 77 V C 0.008 176.104 176.094 0.003 0.000 1.332 77 V CA 0.125 62.427 62.300 0.004 0.000 1.287 77 V CB -1.200 30.625 31.823 0.004 0.000 1.277 77 V HN 0.883 nan 8.190 nan 0.000 0.502 78 E N 2.498 122.700 120.200 0.003 0.000 2.542 78 E HA 0.382 4.732 4.350 0.000 0.000 0.298 78 E C -3.071 173.530 176.600 0.002 0.000 0.980 78 E CA -1.779 54.622 56.400 0.002 0.000 0.792 78 E CB 2.056 31.757 29.700 0.002 0.000 1.463 78 E HN 0.263 nan 8.360 nan 0.000 0.389 79 P HA 0.154 nan 4.420 nan 0.000 0.252 79 P C -0.311 176.990 177.300 0.001 0.000 1.727 79 P CA -0.100 63.001 63.100 0.002 0.000 1.134 79 P CB 0.618 32.319 31.700 0.002 0.000 1.876 80 T N 1.408 115.963 114.554 0.001 0.000 3.440 80 T HA 0.187 4.537 4.350 0.000 0.000 0.308 80 T C 1.329 176.030 174.700 0.001 0.000 1.249 80 T CA -0.167 61.934 62.100 0.001 0.000 0.903 80 T CB 0.597 69.466 68.868 0.001 0.000 2.240 80 T HN 0.283 nan 8.240 nan 0.000 0.546 81 E N 0.270 120.470 120.200 0.001 0.000 3.100 81 E HA 0.162 4.512 4.350 0.000 0.000 0.191 81 E C 1.925 178.525 176.600 0.000 0.000 1.097 81 E CA 0.019 56.419 56.400 0.000 0.000 1.339 81 E CB -0.525 29.175 29.700 0.000 0.000 1.330 81 E HN 0.434 nan 8.360 nan 0.000 0.511 82 K N 1.674 122.074 120.400 0.000 0.000 2.057 82 K HA -0.076 4.244 4.320 0.000 0.000 0.206 82 K C 2.088 178.688 176.600 -0.000 0.000 1.050 82 K CA 2.118 58.405 56.287 -0.000 0.000 0.935 82 K CB -0.149 32.351 32.500 -0.000 0.000 0.715 82 K HN 0.200 nan 8.250 nan 0.000 0.439 83 T N -0.991 113.563 114.554 0.000 0.000 3.023 83 T HA -0.043 4.307 4.350 0.000 0.000 0.266 83 T C 1.704 176.404 174.700 0.001 0.000 1.093 83 T CA 0.827 62.928 62.100 0.001 0.000 1.129 83 T CB -0.110 68.759 68.868 0.001 0.000 0.899 83 T HN 0.169 nan 8.240 nan 0.000 0.491 84 V N -1.949 117.966 119.914 0.001 0.000 3.633 84 V HA 0.341 4.461 4.120 0.000 0.000 0.283 84 V C 0.766 176.860 176.094 0.000 0.000 1.305 84 V CA 0.321 62.621 62.300 0.001 0.000 1.153 84 V CB -0.315 31.508 31.823 0.001 0.000 0.950 84 V HN 0.198 nan 8.190 nan 0.000 0.432 85 D N 0.767 121.167 120.400 -0.000 0.000 2.503 85 D HA 0.424 5.064 4.640 0.000 0.000 0.218 85 D C 1.335 177.634 176.300 -0.001 0.000 1.183 85 D CA 0.788 54.787 54.000 -0.001 0.000 0.827 85 D CB 1.504 42.303 40.800 -0.001 0.000 1.034 85 D HN 0.576 nan 8.370 nan 0.000 0.510 86 A N 0.902 123.721 122.820 -0.001 0.000 2.610 86 A HA 0.155 4.475 4.320 0.000 0.000 0.286 86 A C 1.306 178.889 177.584 -0.002 0.000 1.306 86 A CA -0.176 51.860 52.037 -0.001 0.000 0.942 86 A CB 0.069 19.068 19.000 -0.001 0.000 1.112 86 A HN 0.147 nan 8.150 nan 0.000 0.527 87 L N -1.410 119.812 121.223 -0.002 0.000 2.445 87 L HA 0.151 4.491 4.340 0.000 0.000 0.207 87 L C 1.754 178.622 176.870 -0.003 0.000 1.053 87 L CA 1.417 56.256 54.840 -0.002 0.000 0.841 87 L CB -0.604 41.454 42.059 -0.001 0.000 1.074 87 L HN 0.440 nan 8.230 nan 0.000 0.479 88 M N 0.034 119.632 119.600 -0.003 0.000 2.346 88 M HA -0.125 4.355 4.480 0.000 0.000 0.263 88 M C 1.632 177.929 176.300 -0.005 0.000 1.064 88 M CA 1.226 56.523 55.300 -0.004 0.000 1.083 88 M CB -0.961 31.637 32.600 -0.004 0.000 1.399 88 M HN -0.027 nan 8.290 nan 0.000 0.435 89 R N 0.685 121.182 120.500 -0.004 0.000 2.346 89 R HA 0.214 4.554 4.340 0.000 0.000 0.208 89 R C -0.860 175.436 176.300 -0.006 0.000 1.052 89 R CA 0.493 56.590 56.100 -0.005 0.000 1.116 89 R CB -0.687 29.610 30.300 -0.004 0.000 1.003 89 R HN 0.350 nan 8.270 nan 0.000 0.482 90 L N 0.610 121.830 121.223 -0.006 0.000 2.563 90 L HA 0.290 4.630 4.340 0.000 0.000 0.259 90 L C -0.787 176.077 176.870 -0.009 0.000 1.034 90 L CA -0.511 54.325 54.840 -0.008 0.000 0.899 90 L CB 1.799 43.854 42.059 -0.007 0.000 1.159 90 L HN 0.037 nan 8.230 nan 0.000 0.456 91 D N 0.851 121.245 120.400 -0.010 0.000 2.620 91 D HA 0.141 4.781 4.640 0.000 0.000 0.260 91 D C 0.538 176.830 176.300 -0.015 0.000 1.367 91 D CA -0.255 53.737 54.000 -0.012 0.000 0.805 91 D CB 0.566 41.359 40.800 -0.011 0.000 1.096 91 D HN 0.059 nan 8.370 nan 0.000 0.488 92 L N 1.236 122.450 121.223 -0.015 0.000 2.718 92 L HA 0.585 4.925 4.340 0.000 0.000 0.152 92 L C 1.013 177.870 176.870 -0.021 0.000 1.375 92 L CA 0.095 54.925 54.840 -0.017 0.000 2.008 92 L CB -1.733 40.316 42.059 -0.016 0.000 2.549 92 L HN 0.297 nan 8.230 nan 0.000 0.557 93 A N -0.659 122.147 122.820 -0.023 0.000 1.554 93 A HA 0.013 4.333 4.320 0.000 0.000 0.210 93 A C 0.703 178.267 177.584 -0.033 0.000 1.250 93 A CA 0.413 52.433 52.037 -0.028 0.000 0.617 93 A CB -1.653 17.329 19.000 -0.029 0.000 1.224 93 A HN 1.135 nan 8.150 nan 0.000 0.190 94 A N 2.621 125.422 122.820 -0.032 0.000 2.324 94 A HA 0.548 4.868 4.320 0.000 0.000 0.240 94 A C 1.565 179.117 177.584 -0.052 0.000 1.347 94 A CA 0.989 53.005 52.037 -0.035 0.000 1.036 94 A CB -0.929 18.056 19.000 -0.025 0.000 0.917 94 A HN 2.750 nan 8.150 nan 0.000 0.519 95 G N -1.100 107.659 108.800 -0.068 0.000 4.003 95 G HA2 0.359 4.319 3.960 0.000 0.000 0.234 95 G HA3 0.359 4.319 3.960 0.000 0.000 0.234 95 G C -0.737 174.092 174.900 -0.118 0.000 3.841 95 G CA -0.069 44.962 45.100 -0.116 0.000 0.584 95 G HN 0.575 nan 8.290 nan 0.000 0.240 96 V N 0.741 120.599 119.914 -0.092 0.000 2.666 96 V HA 0.200 4.320 4.120 0.000 0.000 0.261 96 V C -0.077 175.983 176.094 -0.057 0.000 0.892 96 V CA -0.939 61.322 62.300 -0.065 0.000 0.937 96 V CB 1.023 32.826 31.823 -0.035 0.000 1.063 96 V HN 0.539 nan 8.190 nan 0.000 0.494 97 D N 2.802 123.156 120.400 -0.077 0.000 2.581 97 D HA 0.134 4.774 4.640 0.000 0.000 0.238 97 D C 0.193 176.478 176.300 -0.026 0.000 1.145 97 D CA 0.673 54.640 54.000 -0.054 0.000 0.866 97 D CB 0.981 41.745 40.800 -0.061 0.000 1.151 97 D HN 0.492 nan 8.370 nan 0.000 0.500 98 V N 2.276 122.178 119.914 -0.019 0.000 2.305 98 V HA 0.322 4.442 4.120 0.000 0.000 0.275 98 V C -0.264 175.826 176.094 -0.006 0.000 1.020 98 V CA -1.004 61.291 62.300 -0.008 0.000 0.811 98 V CB 1.093 32.911 31.823 -0.008 0.000 1.031 98 V HN 0.528 nan 8.190 nan 0.000 0.439 99 Q N 4.928 124.727 119.800 -0.001 0.000 2.402 99 Q HA 0.428 4.768 4.340 0.000 0.000 0.238 99 Q C 0.378 176.379 176.000 0.002 0.000 1.126 99 Q CA -0.452 55.351 55.803 0.000 0.000 0.904 99 Q CB 0.812 29.552 28.738 0.003 0.000 1.357 99 Q HN 1.016 nan 8.270 nan 0.000 0.491 100 I N 0.855 121.425 120.570 0.001 0.000 2.571 100 I HA 0.278 4.448 4.170 0.000 0.000 0.282 100 I C 0.031 176.149 176.117 0.002 0.000 1.085 100 I CA -0.428 60.873 61.300 0.001 0.000 1.677 100 I CB 0.132 38.132 38.000 0.000 0.000 1.460 100 I HN 0.226 nan 8.210 nan 0.000 0.693 101 S N 3.001 118.703 115.700 0.003 0.000 2.672 101 S HA 0.696 5.166 4.470 0.000 0.000 0.276 101 S C -0.380 174.222 174.600 0.003 0.000 1.207 101 S CA -0.577 57.624 58.200 0.003 0.000 1.002 101 S CB 1.839 65.041 63.200 0.004 0.000 0.998 101 S HN 0.576 nan 8.310 nan 0.000 0.542 102 L N 0.000 121.225 121.223 0.003 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.842 54.840 0.003 0.000 0.813 102 L CB 0.000 42.061 42.059 0.003 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502